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 2p2d_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQKKSIYVAY TGGTIGMQRS EQGYIPVSGH LQRQLALMPE FHRPEMPDFT DATA SEQUENCE IHEYTPLMDS SDMTPEDWQH IAEDIKAHYD DYDGFVILHG TDTMAYTASA DATA SEQUENCE LSFMLENLGK PVIVTGSQIP LAELRSDGQI NLLNALYVAA NYPINEVTLF DATA SEQUENCE FNNRLYRGNR TTKAHADGFD AFASPNLPPL LEAGIHIRRL NTPPAPHGEG DATA SEQUENCE ELIVHPITPQ PIGVVTIYPG ISADVVRNFL RQPVKALILR SYGVGNAPQN DATA SEQUENCE KAFLQELQEA SDRGIVVVNL TQCMSGKVNM XXXXXXNALA HAGVIGGADM DATA SEQUENCE TVEATLTKLH YLLSQELDTE TIRKAMSQNL RGELTPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 Q N 2.731 122.517 119.800 -0.023 0.000 2.263 2 Q HA 0.101 4.440 4.340 -0.001 0.000 0.289 2 Q C -0.941 175.043 176.000 -0.026 0.000 1.061 2 Q CA 0.489 56.278 55.803 -0.024 0.000 0.927 2 Q CB 0.514 29.235 28.738 -0.029 0.000 1.154 2 Q HN 0.254 nan 8.270 nan 0.000 0.378 3 K N 3.560 123.950 120.400 -0.018 0.000 2.380 3 K HA 0.055 4.374 4.320 -0.001 0.000 0.267 3 K C 0.023 176.610 176.600 -0.022 0.000 0.990 3 K CA 0.158 56.436 56.287 -0.014 0.000 0.946 3 K CB 0.473 32.976 32.500 0.006 0.000 0.937 3 K HN 0.487 nan 8.250 nan 0.000 0.491 4 K N 0.843 121.228 120.400 -0.026 0.000 2.219 4 K HA 0.047 4.366 4.320 -0.001 0.000 0.258 4 K C 0.127 176.728 176.600 0.001 0.000 1.008 4 K CA 0.036 56.303 56.287 -0.033 0.000 0.928 4 K CB 0.934 33.402 32.500 -0.053 0.000 0.983 4 K HN 0.401 nan 8.250 nan 0.000 0.484 5 S N 2.289 117.993 115.700 0.006 0.000 2.519 5 S HA 0.447 4.916 4.470 -0.001 0.000 0.309 5 S C -0.820 173.883 174.600 0.173 0.000 1.100 5 S CA -0.891 57.365 58.200 0.093 0.000 1.059 5 S CB 0.449 63.664 63.200 0.025 0.000 1.008 5 S HN 0.330 nan 8.310 nan 0.000 0.478 6 I N 4.677 125.368 120.570 0.203 0.000 2.404 6 I HA 0.319 4.488 4.170 -0.001 0.000 0.293 6 I C -0.602 175.542 176.117 0.046 0.000 0.992 6 I CA -0.822 60.519 61.300 0.069 0.000 1.149 6 I CB 1.285 39.299 38.000 0.023 0.000 1.315 6 I HN 0.740 nan 8.210 nan 0.000 0.446 7 Y N 6.264 126.298 120.300 -0.443 0.000 2.350 7 Y HA 0.448 4.997 4.550 -0.001 0.000 0.340 7 Y C -0.438 175.358 175.900 -0.173 0.000 1.006 7 Y CA -0.417 57.322 58.100 -0.602 0.000 1.166 7 Y CB 1.123 39.056 38.460 -0.878 0.000 1.168 7 Y HN 0.262 nan 8.280 nan 0.000 0.502 8 V N 6.542 126.182 119.914 -0.457 0.000 2.357 8 V HA 0.625 4.744 4.120 -0.001 0.000 0.284 8 V C -0.219 175.633 176.094 -0.403 0.000 1.018 8 V CA -0.814 61.306 62.300 -0.300 0.000 0.841 8 V CB 0.933 32.640 31.823 -0.194 0.000 0.991 8 V HN 0.934 nan 8.190 nan 0.000 0.437 9 A N 4.932 127.617 122.820 -0.226 0.000 2.260 9 A HA 0.488 4.807 4.320 -0.001 0.000 0.312 9 A C -0.604 176.928 177.584 -0.087 0.000 1.321 9 A CA -0.400 51.568 52.037 -0.114 0.000 0.928 9 A CB 0.055 19.103 19.000 0.080 0.000 1.158 9 A HN 0.940 nan 8.150 nan 0.000 0.542 10 Y N 4.156 124.317 120.300 -0.232 0.000 2.691 10 Y HA 0.184 4.733 4.550 -0.001 0.000 0.338 10 Y C 1.516 177.191 175.900 -0.374 0.000 1.148 10 Y CA 0.016 57.983 58.100 -0.222 0.000 1.430 10 Y CB 0.529 38.910 38.460 -0.131 0.000 1.303 10 Y HN 0.831 nan 8.280 nan 0.000 0.499 11 T N 0.718 115.002 114.554 -0.450 0.000 3.014 11 T HA 0.407 4.756 4.350 -0.001 0.000 0.263 11 T C 0.806 175.207 174.700 -0.499 0.000 1.078 11 T CA 0.697 62.283 62.100 -0.856 0.000 1.135 11 T CB 0.317 68.715 68.868 -0.785 0.000 0.895 11 T HN 0.720 nan 8.240 nan 0.000 0.480 12 G N -1.468 107.142 108.800 -0.317 0.000 2.320 12 G HA2 0.553 4.513 3.960 -0.001 0.000 0.296 12 G HA3 0.553 4.513 3.960 -0.001 0.000 0.296 12 G C -0.269 174.686 174.900 0.091 0.000 1.306 12 G CA -0.183 44.783 45.100 -0.223 0.000 0.836 12 G HN 1.370 nan 8.290 nan 0.000 0.517 13 G N -2.294 106.565 108.800 0.098 0.000 2.555 13 G HA2 0.406 4.365 3.960 -0.001 0.000 0.686 13 G HA3 0.406 4.365 3.960 -0.001 0.000 0.686 13 G C 0.905 175.926 174.900 0.201 0.000 1.275 13 G CA 0.701 45.901 45.100 0.167 0.000 0.871 13 G HN 2.290 nan 8.290 nan 0.000 0.603 14 T N -0.902 113.729 114.554 0.127 0.000 3.035 14 T HA 0.066 4.415 4.350 -0.001 0.000 0.268 14 T C 2.457 177.169 174.700 0.020 0.000 1.109 14 T CA 1.643 63.783 62.100 0.067 0.000 1.119 14 T CB -0.130 68.739 68.868 0.002 0.000 0.900 14 T HN 0.951 nan 8.240 nan 0.000 0.503 15 I N 1.594 122.158 120.570 -0.011 0.000 2.185 15 I HA -0.135 4.034 4.170 -0.001 0.000 0.246 15 I C 2.368 178.383 176.117 -0.170 0.000 1.088 15 I CA 1.829 63.040 61.300 -0.148 0.000 1.347 15 I CB -0.429 37.411 38.000 -0.268 0.000 1.041 15 I HN 0.497 nan 8.210 nan 0.000 0.415 16 G N -0.037 108.692 108.800 -0.118 0.000 3.141 16 G HA2 0.185 4.145 3.960 -0.001 0.000 0.218 16 G HA3 0.185 4.145 3.960 -0.001 0.000 0.218 16 G C 0.666 175.734 174.900 0.281 0.000 1.170 16 G CA -0.445 44.680 45.100 0.041 0.000 0.769 16 G HN 0.185 nan 8.290 nan 0.000 0.546 17 M N 0.418 120.147 119.600 0.215 0.000 2.245 17 M HA 0.222 4.701 4.480 -0.001 0.000 0.330 17 M C 0.242 176.788 176.300 0.410 0.000 1.098 17 M CA 0.354 55.810 55.300 0.260 0.000 1.172 17 M CB 0.970 33.671 32.600 0.168 0.000 1.467 17 M HN 0.124 nan 8.290 nan 0.000 0.454 18 Q N 1.231 121.224 119.800 0.321 0.000 2.348 18 Q HA 0.409 4.748 4.340 -0.001 0.000 0.271 18 Q C -1.126 174.895 176.000 0.034 0.000 1.067 18 Q CA -0.850 55.035 55.803 0.136 0.000 0.839 18 Q CB 1.860 30.334 28.738 -0.440 0.000 1.354 18 Q HN 0.582 nan 8.270 nan 0.000 0.447 19 R N 1.511 121.896 120.500 -0.191 0.000 2.401 19 R HA 0.410 4.749 4.340 -0.001 0.000 0.299 19 R C -0.480 175.663 176.300 -0.262 0.000 1.064 19 R CA 0.643 56.441 56.100 -0.503 0.000 1.000 19 R CB 0.719 30.786 30.300 -0.388 0.000 0.973 19 R HN 0.725 nan 8.270 nan 0.000 0.438 20 S N 1.246 116.797 115.700 -0.248 0.000 2.704 20 S HA 0.482 4.951 4.470 -0.001 0.000 0.296 20 S C 0.961 175.488 174.600 -0.122 0.000 1.138 20 S CA -0.250 57.867 58.200 -0.137 0.000 0.875 20 S CB 0.916 64.062 63.200 -0.091 0.000 1.151 20 S HN 0.569 nan 8.310 nan 0.000 0.500 21 E N -0.626 119.528 120.200 -0.077 0.000 2.150 21 E HA 0.090 4.440 4.350 -0.001 0.000 0.193 21 E C 2.089 178.659 176.600 -0.049 0.000 0.985 21 E CA 2.028 58.393 56.400 -0.059 0.000 0.814 21 E CB -1.503 28.173 29.700 -0.039 0.000 0.752 21 E HN 1.121 nan 8.360 nan 0.000 0.466 22 Q N -0.529 119.245 119.800 -0.043 0.000 2.472 22 Q HA 0.476 4.816 4.340 -0.001 0.000 0.208 22 Q C 1.640 177.625 176.000 -0.025 0.000 0.958 22 Q CA 1.581 57.368 55.803 -0.025 0.000 0.932 22 Q CB -0.346 28.383 28.738 -0.015 0.000 1.007 22 Q HN 1.719 nan 8.270 nan 0.000 0.508 23 G N -1.798 106.966 108.800 -0.061 0.000 2.342 23 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.220 23 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.220 23 G C -0.828 174.008 174.900 -0.106 0.000 1.243 23 G CA -0.458 44.599 45.100 -0.070 0.000 1.083 23 G HN 0.482 nan 8.290 nan 0.000 0.500 24 Y N 1.008 121.320 120.300 0.020 0.000 2.359 24 Y HA 0.546 5.095 4.550 -0.001 0.000 0.334 24 Y C 1.329 177.242 175.900 0.023 0.000 1.058 24 Y CA 0.423 58.538 58.100 0.025 0.000 1.244 24 Y CB 0.646 39.131 38.460 0.042 0.000 1.187 24 Y HN 0.622 nan 8.280 nan 0.000 0.510 25 I N 3.087 123.774 120.570 0.195 0.000 2.934 25 I HA 0.639 4.809 4.170 -0.001 0.000 0.306 25 I C -2.859 173.327 176.117 0.116 0.000 1.110 25 I CA -3.083 58.286 61.300 0.114 0.000 1.019 25 I CB 2.356 40.383 38.000 0.046 0.000 1.227 25 I HN 0.248 nan 8.210 nan 0.000 0.434 26 P HA 0.200 nan 4.420 nan 0.000 0.276 26 P C -0.836 176.503 177.300 0.065 0.000 1.235 26 P CA -0.168 62.986 63.100 0.089 0.000 0.772 26 P CB 1.664 33.393 31.700 0.047 0.000 0.871 27 V N 2.606 122.574 119.914 0.091 0.000 2.447 27 V HA 0.142 4.262 4.120 -0.001 0.000 0.292 27 V C 0.628 176.793 176.094 0.117 0.000 1.021 27 V CA -0.663 61.673 62.300 0.060 0.000 0.850 27 V CB 1.551 33.354 31.823 -0.034 0.000 1.005 27 V HN 0.632 nan 8.190 nan 0.000 0.426 28 S N 4.025 119.773 115.700 0.080 0.000 2.596 28 S HA 0.350 4.820 4.470 -0.001 0.000 0.298 28 S C 1.434 176.105 174.600 0.118 0.000 1.255 28 S CA 1.249 59.501 58.200 0.086 0.000 1.083 28 S CB -0.121 63.110 63.200 0.051 0.000 0.837 28 S HN 2.033 nan 8.310 nan 0.000 0.499 29 G N 4.282 113.167 108.800 0.143 0.000 2.179 29 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.260 29 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.260 29 G C 0.612 175.609 174.900 0.162 0.000 0.977 29 G CA 0.920 46.102 45.100 0.137 0.000 0.641 29 G HN 0.899 nan 8.290 nan 0.000 0.533 30 H N 0.149 119.269 119.070 0.083 0.000 2.387 30 H HA 0.120 4.676 4.556 -0.001 0.000 0.299 30 H C 2.526 177.877 175.328 0.038 0.000 1.090 30 H CA 2.177 58.265 56.048 0.066 0.000 1.332 30 H CB -0.156 29.655 29.762 0.082 0.000 1.386 30 H HN 0.504 nan 8.280 nan 0.000 0.516 31 L N 0.390 121.605 121.223 -0.012 0.000 2.017 31 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 31 L C 2.072 178.857 176.870 -0.141 0.000 1.073 31 L CA 1.766 56.505 54.840 -0.168 0.000 0.745 31 L CB -0.647 41.288 42.059 -0.206 0.000 0.894 31 L HN 0.262 nan 8.230 nan 0.000 0.432 32 Q N -0.451 119.333 119.800 -0.027 0.000 2.050 32 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 32 Q C 2.358 178.362 176.000 0.006 0.000 0.980 32 Q CA 2.046 57.860 55.803 0.018 0.000 0.840 32 Q CB -0.285 28.492 28.738 0.064 0.000 0.898 32 Q HN 0.416 nan 8.270 nan 0.000 0.424 33 R N 0.086 120.585 120.500 -0.001 0.000 2.096 33 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 33 R C 2.310 178.588 176.300 -0.036 0.000 1.127 33 R CA 1.444 57.547 56.100 0.004 0.000 0.968 33 R CB -0.076 30.252 30.300 0.048 0.000 0.861 33 R HN 0.372 nan 8.270 nan 0.000 0.440 34 Q N 0.162 119.882 119.800 -0.134 0.000 2.049 34 Q HA -0.074 4.266 4.340 -0.001 0.000 0.198 34 Q C 2.144 178.095 176.000 -0.082 0.000 0.971 34 Q CA 1.080 56.793 55.803 -0.150 0.000 0.833 34 Q CB -0.016 28.546 28.738 -0.294 0.000 0.896 34 Q HN 0.333 nan 8.270 nan 0.000 0.434 35 L N 0.301 121.455 121.223 -0.115 0.000 2.191 35 L HA -0.171 4.169 4.340 -0.001 0.000 0.212 35 L C 2.351 179.352 176.870 0.219 0.000 1.103 35 L CA 0.735 55.522 54.840 -0.089 0.000 0.769 35 L CB -0.486 41.477 42.059 -0.160 0.000 0.908 35 L HN 0.218 nan 8.230 nan 0.000 0.438 36 A N -0.192 122.724 122.820 0.159 0.000 2.067 36 A HA -0.047 4.273 4.320 -0.001 0.000 0.219 36 A C 1.938 179.562 177.584 0.067 0.000 1.158 36 A CA 1.064 53.183 52.037 0.137 0.000 0.661 36 A CB -0.344 18.676 19.000 0.034 0.000 0.801 36 A HN 0.453 nan 8.150 nan 0.000 0.452 37 L N -1.272 120.002 121.223 0.084 0.000 2.728 37 L HA 0.324 4.663 4.340 -0.001 0.000 0.238 37 L C 0.060 176.999 176.870 0.115 0.000 1.143 37 L CA -0.142 54.736 54.840 0.064 0.000 0.937 37 L CB -0.016 42.066 42.059 0.038 0.000 1.225 37 L HN 0.261 nan 8.230 nan 0.000 0.507 38 M N 1.800 121.528 119.600 0.213 0.000 2.060 38 M HA 0.262 4.741 4.480 -0.001 0.000 0.342 38 M C -1.460 175.067 176.300 0.377 0.000 1.031 38 M CA -1.665 53.794 55.300 0.265 0.000 0.981 38 M CB 1.573 34.359 32.600 0.311 0.000 1.376 38 M HN -0.242 nan 8.290 nan 0.000 0.397 39 P HA -0.261 nan 4.420 nan 0.000 0.217 39 P C 0.873 178.289 177.300 0.192 0.000 1.148 39 P CA 1.637 64.873 63.100 0.228 0.000 0.834 39 P CB -0.120 31.647 31.700 0.112 0.000 0.783 40 E N -0.082 120.181 120.200 0.106 0.000 2.204 40 E HA -0.179 4.170 4.350 -0.001 0.000 0.195 40 E C 1.532 178.040 176.600 -0.155 0.000 0.990 40 E CA 1.064 57.426 56.400 -0.065 0.000 0.821 40 E CB -1.253 28.335 29.700 -0.186 0.000 0.750 40 E HN 0.288 nan 8.360 nan 0.000 0.477 41 F N 0.703 120.638 119.950 -0.025 0.000 2.811 41 F HA 0.076 4.602 4.527 -0.001 0.000 0.301 41 F C 1.494 177.133 175.800 -0.268 0.000 1.151 41 F CA 0.545 58.465 58.000 -0.133 0.000 1.412 41 F CB 0.179 39.077 39.000 -0.169 0.000 1.113 41 F HN 0.097 nan 8.300 nan 0.000 0.579 42 H N -0.837 118.374 119.070 0.235 0.000 2.662 42 H HA 0.297 4.852 4.556 -0.001 0.000 0.268 42 H C 0.428 175.805 175.328 0.082 0.000 1.152 42 H CA -0.171 55.967 56.048 0.149 0.000 1.072 42 H CB 0.270 30.095 29.762 0.106 0.000 1.660 42 H HN 0.110 nan 8.280 nan 0.000 0.584 43 R N 1.203 121.776 120.500 0.122 0.000 2.679 43 R HA 0.082 4.422 4.340 -0.001 0.000 0.269 43 R C -1.483 174.859 176.300 0.070 0.000 1.076 43 R CA -1.504 54.640 56.100 0.073 0.000 1.160 43 R CB 0.419 30.732 30.300 0.022 0.000 1.054 43 R HN -0.018 nan 8.270 nan 0.000 0.507 44 P HA -0.172 nan 4.420 nan 0.000 0.217 44 P C 0.128 177.462 177.300 0.057 0.000 1.148 44 P CA 1.336 64.465 63.100 0.048 0.000 0.828 44 P CB 0.276 31.996 31.700 0.034 0.000 0.783 45 E N -1.974 118.269 120.200 0.073 0.000 2.285 45 E HA -0.002 4.347 4.350 -0.001 0.000 0.194 45 E C 0.714 177.416 176.600 0.170 0.000 0.997 45 E CA 0.613 57.090 56.400 0.129 0.000 0.845 45 E CB -0.331 29.466 29.700 0.163 0.000 0.782 45 E HN 0.209 nan 8.360 nan 0.000 0.491 46 M N 1.697 121.373 119.600 0.126 0.000 2.314 46 M HA 0.272 4.752 4.480 -0.001 0.000 0.342 46 M C -2.244 174.126 176.300 0.115 0.000 1.171 46 M CA -2.695 52.687 55.300 0.137 0.000 1.098 46 M CB 0.468 33.129 32.600 0.101 0.000 1.559 46 M HN -0.153 nan 8.290 nan 0.000 0.459 47 P HA 0.155 nan 4.420 nan 0.000 0.276 47 P C -0.792 176.615 177.300 0.178 0.000 1.252 47 P CA -0.362 62.802 63.100 0.107 0.000 0.802 47 P CB 0.884 32.629 31.700 0.075 0.000 1.035 48 D N 0.260 120.726 120.400 0.111 0.000 2.344 48 D HA 0.388 5.027 4.640 -0.001 0.000 0.244 48 D C -0.116 176.284 176.300 0.168 0.000 1.134 48 D CA 0.634 54.665 54.000 0.052 0.000 0.930 48 D CB 0.224 41.029 40.800 0.008 0.000 1.175 48 D HN 0.315 nan 8.370 nan 0.000 0.437 49 F N -2.205 117.788 119.950 0.072 0.000 2.654 49 F HA 0.540 5.066 4.527 -0.001 0.000 0.308 49 F C -0.956 174.892 175.800 0.081 0.000 1.108 49 F CA -0.905 57.134 58.000 0.065 0.000 0.957 49 F CB 1.305 40.305 39.000 0.000 0.000 1.309 49 F HN -0.054 nan 8.300 nan 0.000 0.446 50 T N 3.356 118.079 114.554 0.282 0.000 2.848 50 T HA 0.635 4.985 4.350 -0.001 0.000 0.285 50 T C -0.646 174.092 174.700 0.064 0.000 0.995 50 T CA -0.379 61.832 62.100 0.184 0.000 0.970 50 T CB 1.422 70.476 68.868 0.311 0.000 0.976 50 T HN 0.587 nan 8.240 nan 0.000 0.441 51 I N 3.039 123.660 120.570 0.086 0.000 2.359 51 I HA 0.318 4.487 4.170 -0.001 0.000 0.294 51 I C -0.296 175.843 176.117 0.035 0.000 0.987 51 I CA -0.722 60.584 61.300 0.010 0.000 1.225 51 I CB 1.011 39.060 38.000 0.081 0.000 1.366 51 I HN 0.616 nan 8.210 nan 0.000 0.466 52 H N 6.123 125.087 119.070 -0.176 0.000 2.718 52 H HA 0.305 4.860 4.556 -0.001 0.000 0.295 52 H C -0.758 174.645 175.328 0.126 0.000 1.051 52 H CA -0.678 55.348 56.048 -0.038 0.000 1.260 52 H CB 0.791 30.498 29.762 -0.092 0.000 1.403 52 H HN 0.562 nan 8.280 nan 0.000 0.488 53 E N 5.013 125.218 120.200 0.008 0.000 2.229 53 E HA 0.109 4.458 4.350 -0.001 0.000 0.283 53 E C -0.642 175.877 176.600 -0.135 0.000 1.030 53 E CA -0.750 55.641 56.400 -0.015 0.000 0.836 53 E CB 0.479 30.227 29.700 0.079 0.000 1.068 53 E HN 0.482 nan 8.360 nan 0.000 0.401 54 Y N 2.293 122.330 120.300 -0.438 0.000 2.511 54 Y HA 0.069 4.618 4.550 -0.001 0.000 0.332 54 Y C 0.688 176.450 175.900 -0.231 0.000 1.177 54 Y CA -0.360 57.529 58.100 -0.352 0.000 1.422 54 Y CB 1.165 39.457 38.460 -0.281 0.000 1.271 54 Y HN 0.397 nan 8.280 nan 0.000 0.550 55 T N 3.856 118.366 114.554 -0.072 0.000 2.864 55 T HA 0.573 4.922 4.350 -0.001 0.000 0.310 55 T C -2.025 172.648 174.700 -0.045 0.000 1.040 55 T CA -1.492 60.578 62.100 -0.050 0.000 0.977 55 T CB 0.941 69.790 68.868 -0.032 0.000 0.976 55 T HN 0.437 nan 8.240 nan 0.000 0.459 56 P HA 0.490 nan 4.420 nan 0.000 0.282 56 P C -0.181 177.093 177.300 -0.043 0.000 1.287 56 P CA -0.898 62.179 63.100 -0.037 0.000 0.792 56 P CB 1.071 32.755 31.700 -0.028 0.000 1.163 57 L N -0.173 120.992 121.223 -0.097 0.000 2.452 57 L HA 0.203 4.543 4.340 -0.001 0.000 0.267 57 L C 1.030 177.842 176.870 -0.097 0.000 1.188 57 L CA -0.282 54.459 54.840 -0.166 0.000 0.821 57 L CB -0.003 41.903 42.059 -0.255 0.000 1.102 57 L HN 0.315 nan 8.230 nan 0.000 0.470 58 M N 2.005 121.535 119.600 -0.117 0.000 2.233 58 M HA 0.142 4.621 4.480 -0.001 0.000 0.355 58 M C -0.388 175.855 176.300 -0.095 0.000 1.191 58 M CA -0.383 54.867 55.300 -0.083 0.000 1.101 58 M CB 1.058 33.601 32.600 -0.095 0.000 1.592 58 M HN 0.369 nan 8.290 nan 0.000 0.461 59 D N 1.455 121.823 120.400 -0.052 0.000 2.347 59 D HA 0.102 4.742 4.640 -0.001 0.000 0.235 59 D C 1.027 177.312 176.300 -0.026 0.000 1.149 59 D CA -0.103 53.879 54.000 -0.031 0.000 0.850 59 D CB 1.146 41.938 40.800 -0.015 0.000 1.061 59 D HN 0.670 nan 8.370 nan 0.000 0.487 60 S N 2.323 118.012 115.700 -0.018 0.000 2.419 60 S HA -0.214 4.256 4.470 -0.001 0.000 0.235 60 S C 1.684 176.328 174.600 0.072 0.000 1.019 60 S CA 1.432 59.657 58.200 0.042 0.000 0.982 60 S CB -0.399 62.889 63.200 0.147 0.000 0.789 60 S HN 0.417 nan 8.310 nan 0.000 0.490 61 S N -0.196 115.527 115.700 0.039 0.000 2.522 61 S HA 0.083 4.552 4.470 -0.001 0.000 0.227 61 S C 1.051 175.644 174.600 -0.012 0.000 0.986 61 S CA 0.721 58.931 58.200 0.017 0.000 0.929 61 S CB -0.271 62.935 63.200 0.010 0.000 0.769 61 S HN 0.500 nan 8.310 nan 0.000 0.529 62 D N 0.358 120.750 120.400 -0.014 0.000 2.440 62 D HA 0.361 5.001 4.640 -0.001 0.000 0.216 62 D C 0.085 176.358 176.300 -0.046 0.000 1.150 62 D CA -0.177 53.804 54.000 -0.031 0.000 0.832 62 D CB 0.040 40.826 40.800 -0.024 0.000 0.992 62 D HN 0.388 nan 8.370 nan 0.000 0.502 63 M N 0.071 119.649 119.600 -0.037 0.000 2.226 63 M HA 0.203 4.682 4.480 -0.001 0.000 0.324 63 M C 0.709 176.899 176.300 -0.183 0.000 1.112 63 M CA 0.282 55.546 55.300 -0.061 0.000 1.176 63 M CB 1.311 33.934 32.600 0.038 0.000 1.430 63 M HN 0.006 nan 8.290 nan 0.000 0.462 64 T N -1.806 112.565 114.554 -0.304 0.000 2.864 64 T HA 0.488 4.838 4.350 -0.001 0.000 0.289 64 T C -2.533 171.617 174.700 -0.917 0.000 1.082 64 T CA -1.680 60.117 62.100 -0.505 0.000 1.009 64 T CB 1.468 70.151 68.868 -0.308 0.000 1.234 64 T HN 0.292 nan 8.240 nan 0.000 0.526 65 P HA 0.010 nan 4.420 nan 0.000 0.221 65 P C 1.085 178.102 177.300 -0.471 0.000 1.145 65 P CA 0.906 63.293 63.100 -1.187 0.000 0.795 65 P CB 0.039 31.314 31.700 -0.708 0.000 0.775 66 E N -0.565 119.411 120.200 -0.374 0.000 2.153 66 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 66 E C 1.333 177.697 176.600 -0.394 0.000 0.988 66 E CA 0.881 57.085 56.400 -0.327 0.000 0.811 66 E CB -0.372 29.186 29.700 -0.237 0.000 0.746 66 E HN 0.372 nan 8.360 nan 0.000 0.466 67 D N -0.179 120.095 120.400 -0.210 0.000 2.162 67 D HA -0.117 4.522 4.640 -0.001 0.000 0.203 67 D C 1.661 178.084 176.300 0.205 0.000 0.967 67 D CA 0.621 54.647 54.000 0.042 0.000 0.840 67 D CB -0.104 40.731 40.800 0.058 0.000 0.972 67 D HN 0.285 nan 8.370 nan 0.000 0.482 68 W N 1.637 122.966 121.300 0.048 0.000 2.358 68 W HA -0.095 4.564 4.660 -0.001 0.000 0.303 68 W C 2.495 179.057 176.519 0.072 0.000 1.208 68 W CA 0.261 57.654 57.345 0.079 0.000 1.274 68 W CB -1.338 28.157 29.460 0.058 0.000 1.138 68 W HN 0.096 nan 8.180 nan 0.000 0.515 69 Q N -0.256 119.672 119.800 0.213 0.000 2.061 69 Q HA -0.221 4.118 4.340 -0.001 0.000 0.204 69 Q C 2.164 178.252 176.000 0.145 0.000 0.984 69 Q CA 1.994 57.862 55.803 0.108 0.000 0.846 69 Q CB -0.693 28.014 28.738 -0.052 0.000 0.902 69 Q HN 0.217 nan 8.270 nan 0.000 0.421 70 H N -0.282 118.899 119.070 0.184 0.000 2.352 70 H HA -0.095 4.461 4.556 -0.001 0.000 0.299 70 H C 2.090 177.574 175.328 0.260 0.000 1.097 70 H CA 1.637 57.795 56.048 0.184 0.000 1.311 70 H CB -0.297 29.567 29.762 0.169 0.000 1.377 70 H HN 0.349 nan 8.280 nan 0.000 0.504 71 I N 0.314 121.142 120.570 0.431 0.000 2.252 71 I HA -0.198 3.971 4.170 -0.001 0.000 0.245 71 I C 2.701 178.990 176.117 0.286 0.000 1.102 71 I CA 0.946 62.489 61.300 0.405 0.000 1.385 71 I CB -0.282 37.918 38.000 0.333 0.000 1.064 71 I HN 0.154 nan 8.210 nan 0.000 0.414 72 A N 0.384 123.337 122.820 0.220 0.000 1.933 72 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 72 A C 2.184 179.835 177.584 0.111 0.000 1.175 72 A CA 1.567 53.682 52.037 0.130 0.000 0.628 72 A CB -0.520 18.551 19.000 0.117 0.000 0.814 72 A HN 0.435 nan 8.150 nan 0.000 0.444 73 E N -0.623 119.672 120.200 0.158 0.000 2.150 73 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 73 E C 1.592 178.275 176.600 0.139 0.000 0.985 73 E CA 0.963 57.440 56.400 0.129 0.000 0.814 73 E CB -0.103 29.694 29.700 0.162 0.000 0.752 73 E HN 0.603 nan 8.360 nan 0.000 0.466 74 D N 0.771 121.311 120.400 0.233 0.000 2.097 74 D HA -0.108 4.531 4.640 -0.001 0.000 0.197 74 D C 1.829 178.303 176.300 0.291 0.000 0.984 74 D CA 0.862 55.067 54.000 0.343 0.000 0.826 74 D CB -0.016 41.095 40.800 0.519 0.000 0.973 74 D HN 0.110 nan 8.370 nan 0.000 0.460 75 I N 0.290 120.951 120.570 0.152 0.000 2.179 75 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 75 I C 2.556 178.602 176.117 -0.118 0.000 1.088 75 I CA 0.970 62.210 61.300 -0.099 0.000 1.357 75 I CB -0.253 37.624 38.000 -0.205 0.000 1.051 75 I HN 0.023 nan 8.210 nan 0.000 0.409 76 K N 1.389 121.753 120.400 -0.061 0.000 2.057 76 K HA -0.204 4.116 4.320 -0.001 0.000 0.207 76 K C 2.177 178.764 176.600 -0.021 0.000 1.049 76 K CA 1.618 57.864 56.287 -0.068 0.000 0.931 76 K CB -0.137 32.325 32.500 -0.064 0.000 0.714 76 K HN 0.298 nan 8.250 nan 0.000 0.440 77 A N 0.463 123.253 122.820 -0.051 0.000 2.019 77 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 77 A C 1.340 178.722 177.584 -0.337 0.000 1.164 77 A CA 1.301 53.220 52.037 -0.196 0.000 0.644 77 A CB -0.455 18.380 19.000 -0.277 0.000 0.805 77 A HN 0.449 nan 8.150 nan 0.000 0.449 78 H N -3.785 115.269 119.070 -0.025 0.000 2.755 78 H HA 0.095 4.650 4.556 -0.001 0.000 0.273 78 H C 1.294 176.809 175.328 0.311 0.000 1.055 78 H CA 0.125 56.191 56.048 0.031 0.000 1.191 78 H CB -0.031 29.463 29.762 -0.446 0.000 1.536 78 H HN 0.619 nan 8.280 nan 0.000 0.529 79 Y N 2.758 123.166 120.300 0.179 0.000 2.081 79 Y HA -0.259 4.290 4.550 -0.001 0.000 0.280 79 Y C 1.545 177.648 175.900 0.338 0.000 1.163 79 Y CA 1.892 60.157 58.100 0.275 0.000 1.135 79 Y CB 0.008 38.479 38.460 0.019 0.000 0.970 79 Y HN 0.041 nan 8.280 nan 0.000 0.498 80 D N -0.396 120.140 120.400 0.227 0.000 2.348 80 D HA -0.105 4.535 4.640 -0.001 0.000 0.216 80 D C 1.086 177.394 176.300 0.013 0.000 0.970 80 D CA 1.157 55.204 54.000 0.079 0.000 0.889 80 D CB -0.188 40.671 40.800 0.098 0.000 0.912 80 D HN 0.512 nan 8.370 nan 0.000 0.524 81 D N -1.164 119.271 120.400 0.058 0.000 2.360 81 D HA 0.021 4.661 4.640 -0.001 0.000 0.210 81 D C 0.075 176.129 176.300 -0.411 0.000 1.047 81 D CA 0.195 54.111 54.000 -0.141 0.000 0.854 81 D CB 0.575 41.291 40.800 -0.140 0.000 0.936 81 D HN 0.252 nan 8.370 nan 0.000 0.514 82 Y N 0.028 120.293 120.300 -0.059 0.000 2.605 82 Y HA 0.242 4.792 4.550 -0.001 0.000 0.343 82 Y C 0.987 176.703 175.900 -0.307 0.000 1.036 82 Y CA -1.016 56.966 58.100 -0.197 0.000 1.065 82 Y CB 1.539 39.806 38.460 -0.321 0.000 1.288 82 Y HN -0.335 nan 8.280 nan 0.000 0.481 83 D N 0.207 120.517 120.400 -0.149 0.000 2.354 83 D HA 0.250 4.889 4.640 -0.001 0.000 0.209 83 D C 0.467 176.620 176.300 -0.245 0.000 1.015 83 D CA 0.669 54.564 54.000 -0.174 0.000 0.867 83 D CB 0.970 41.703 40.800 -0.112 0.000 0.933 83 D HN 0.696 nan 8.370 nan 0.000 0.520 84 G N -0.150 108.352 108.800 -0.496 0.000 2.559 84 G HA2 0.489 4.448 3.960 -0.001 0.000 0.291 84 G HA3 0.489 4.448 3.960 -0.001 0.000 0.291 84 G C -1.924 172.419 174.900 -0.928 0.000 1.424 84 G CA -0.831 43.990 45.100 -0.465 0.000 0.786 84 G HN -0.040 nan 8.290 nan 0.000 0.485 85 F N -0.616 119.388 119.950 0.089 0.000 2.569 85 F HA 0.647 5.173 4.527 -0.001 0.000 0.312 85 F C -0.165 175.667 175.800 0.054 0.000 1.109 85 F CA -0.972 57.092 58.000 0.107 0.000 0.919 85 F CB 2.838 41.938 39.000 0.166 0.000 1.211 85 F HN 0.305 nan 8.300 nan 0.000 0.446 86 V N 4.763 124.766 119.914 0.149 0.000 2.444 86 V HA 0.447 4.566 4.120 -0.001 0.000 0.294 86 V C -0.622 175.511 176.094 0.066 0.000 1.022 86 V CA -0.621 61.716 62.300 0.062 0.000 0.850 86 V CB 1.783 33.584 31.823 -0.038 0.000 0.992 86 V HN 0.450 nan 8.190 nan 0.000 0.426 87 I N 6.136 126.755 120.570 0.082 0.000 2.330 87 I HA 0.387 4.557 4.170 -0.001 0.000 0.286 87 I C -0.053 176.110 176.117 0.077 0.000 1.025 87 I CA -0.415 60.931 61.300 0.078 0.000 1.197 87 I CB 1.269 39.336 38.000 0.110 0.000 1.358 87 I HN 0.394 nan 8.210 nan 0.000 0.467 88 L N 6.530 127.785 121.223 0.053 0.000 2.319 88 L HA 0.359 4.698 4.340 -0.001 0.000 0.280 88 L C 0.121 177.091 176.870 0.166 0.000 1.099 88 L CA 0.051 54.944 54.840 0.090 0.000 0.828 88 L CB 0.501 42.572 42.059 0.020 0.000 1.150 88 L HN 0.529 nan 8.230 nan 0.000 0.442 89 H N 1.752 120.864 119.070 0.071 0.000 2.961 89 H HA 0.365 4.921 4.556 -0.001 0.000 0.371 89 H C -0.481 174.908 175.328 0.102 0.000 1.190 89 H CA -0.470 55.618 56.048 0.067 0.000 1.138 89 H CB 2.331 32.120 29.762 0.045 0.000 1.816 89 H HN 0.652 nan 8.280 nan 0.000 0.551 90 G N 0.480 109.388 108.800 0.180 0.000 2.527 90 G HA2 0.137 4.096 3.960 -0.001 0.000 0.248 90 G HA3 0.137 4.096 3.960 -0.001 0.000 0.248 90 G C 1.138 176.249 174.900 0.351 0.000 1.231 90 G CA 0.295 45.523 45.100 0.213 0.000 0.838 90 G HN 0.685 nan 8.290 nan 0.000 0.570 91 T N -0.856 113.848 114.554 0.250 0.000 2.904 91 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 91 T C 1.596 176.434 174.700 0.230 0.000 1.059 91 T CA 1.520 63.779 62.100 0.266 0.000 1.137 91 T CB -0.177 68.793 68.868 0.169 0.000 0.879 91 T HN 0.348 nan 8.240 nan 0.000 0.467 92 D N 2.380 122.870 120.400 0.150 0.000 2.157 92 D HA -0.106 4.534 4.640 -0.001 0.000 0.191 92 D C 2.019 178.435 176.300 0.192 0.000 1.004 92 D CA 2.264 56.329 54.000 0.109 0.000 0.854 92 D CB -0.434 40.415 40.800 0.081 0.000 0.936 92 D HN 0.745 nan 8.370 nan 0.000 0.446 93 T N -3.019 111.706 114.554 0.285 0.000 3.200 93 T HA 0.236 4.586 4.350 -0.001 0.000 0.284 93 T C 1.451 176.319 174.700 0.280 0.000 1.009 93 T CA -0.272 62.061 62.100 0.388 0.000 0.907 93 T CB -0.041 69.028 68.868 0.335 0.000 1.120 93 T HN -0.015 nan 8.240 nan 0.000 0.534 94 M N 1.461 121.131 119.600 0.116 0.000 2.106 94 M HA -0.066 4.413 4.480 -0.001 0.000 0.259 94 M C 2.415 178.585 176.300 -0.217 0.000 1.068 94 M CA 2.206 57.319 55.300 -0.311 0.000 1.100 94 M CB -0.399 32.096 32.600 -0.174 0.000 1.351 94 M HN 0.516 nan 8.290 nan 0.000 0.404 95 A N -0.818 122.002 122.820 -0.001 0.000 1.972 95 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 95 A C 1.660 179.126 177.584 -0.197 0.000 1.169 95 A CA 1.316 53.291 52.037 -0.102 0.000 0.635 95 A CB -1.035 17.929 19.000 -0.061 0.000 0.810 95 A HN 0.652 nan 8.150 nan 0.000 0.446 96 Y N 0.217 120.461 120.300 -0.093 0.000 2.163 96 Y HA -0.137 4.413 4.550 -0.001 0.000 0.288 96 Y C 2.980 178.622 175.900 -0.432 0.000 1.136 96 Y CA 1.923 59.933 58.100 -0.150 0.000 1.147 96 Y CB -0.796 37.710 38.460 0.076 0.000 0.987 96 Y HN 0.255 nan 8.280 nan 0.000 0.509 97 T N -0.162 114.278 114.554 -0.189 0.000 2.746 97 T HA -0.215 4.134 4.350 -0.001 0.000 0.267 97 T C 2.200 176.685 174.700 -0.358 0.000 1.039 97 T CA 1.313 63.182 62.100 -0.384 0.000 1.142 97 T CB -0.626 68.174 68.868 -0.113 0.000 0.866 97 T HN 0.435 nan 8.240 nan 0.000 0.444 98 A N 1.284 123.933 122.820 -0.284 0.000 1.902 98 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 98 A C 2.607 180.039 177.584 -0.254 0.000 1.181 98 A CA 1.981 53.881 52.037 -0.229 0.000 0.623 98 A CB -0.823 18.057 19.000 -0.200 0.000 0.818 98 A HN 0.449 nan 8.150 nan 0.000 0.443 99 S N -0.068 115.470 115.700 -0.270 0.000 2.355 99 S HA -0.017 4.453 4.470 -0.001 0.000 0.222 99 S C 2.346 176.811 174.600 -0.224 0.000 1.031 99 S CA 1.168 59.223 58.200 -0.242 0.000 0.993 99 S CB -0.523 62.586 63.200 -0.153 0.000 0.859 99 S HN 0.801 nan 8.310 nan 0.000 0.453 100 A N 1.609 124.209 122.820 -0.368 0.000 1.877 100 A HA -0.024 4.296 4.320 -0.001 0.000 0.216 100 A C 2.127 179.600 177.584 -0.185 0.000 1.186 100 A CA 1.214 53.035 52.037 -0.359 0.000 0.620 100 A CB -0.828 17.504 19.000 -1.114 0.000 0.822 100 A HN 0.447 nan 8.150 nan 0.000 0.443 101 L N 0.523 121.609 121.223 -0.228 0.000 2.083 101 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 101 L C 3.019 179.784 176.870 -0.174 0.000 1.083 101 L CA 1.559 56.320 54.840 -0.131 0.000 0.752 101 L CB -0.535 41.465 42.059 -0.099 0.000 0.899 101 L HN 0.652 nan 8.230 nan 0.000 0.433 102 S N -0.179 115.346 115.700 -0.291 0.000 2.399 102 S HA -0.170 4.300 4.470 -0.001 0.000 0.231 102 S C 1.773 176.074 174.600 -0.499 0.000 1.022 102 S CA 1.077 59.031 58.200 -0.409 0.000 0.983 102 S CB -0.574 62.286 63.200 -0.567 0.000 0.803 102 S HN 0.312 nan 8.310 nan 0.000 0.480 103 F N 1.326 121.101 119.950 -0.293 0.000 2.219 103 F HA 0.385 4.911 4.527 -0.001 0.000 0.294 103 F C 2.540 177.966 175.800 -0.623 0.000 1.086 103 F CA 0.592 58.242 58.000 -0.583 0.000 1.330 103 F CB -0.612 37.954 39.000 -0.723 0.000 1.047 103 F HN 0.134 nan 8.300 nan 0.000 0.495 104 M N -0.265 119.267 119.600 -0.112 0.000 2.213 104 M HA -0.096 4.384 4.480 -0.001 0.000 0.263 104 M C 0.244 176.601 176.300 0.094 0.000 1.062 104 M CA 1.240 56.592 55.300 0.087 0.000 1.105 104 M CB -0.376 32.300 32.600 0.127 0.000 1.385 104 M HN -0.098 nan 8.290 nan 0.000 0.417 105 L N 0.957 122.169 121.223 -0.018 0.000 2.265 105 L HA 0.293 4.633 4.340 -0.001 0.000 0.288 105 L C -0.090 176.768 176.870 -0.021 0.000 1.058 105 L CA -0.318 54.492 54.840 -0.050 0.000 0.809 105 L CB 0.783 42.788 42.059 -0.091 0.000 1.179 105 L HN 0.105 nan 8.230 nan 0.000 0.429 106 E N 3.645 123.847 120.200 0.003 0.000 2.238 106 E HA 0.258 4.608 4.350 -0.001 0.000 0.267 106 E C -0.579 176.028 176.600 0.013 0.000 0.887 106 E CA -0.664 55.771 56.400 0.060 0.000 0.769 106 E CB 1.001 30.825 29.700 0.206 0.000 1.187 106 E HN 0.577 nan 8.360 nan 0.000 0.416 107 N N 2.051 120.782 118.700 0.053 0.000 2.738 107 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 107 N C -0.803 174.723 175.510 0.026 0.000 1.047 107 N CA 0.479 53.569 53.050 0.067 0.000 0.707 107 N CB -1.338 37.188 38.487 0.066 0.000 0.937 107 N HN 0.423 nan 8.380 nan 0.000 0.545 108 L N 0.141 121.369 121.223 0.008 0.000 2.462 108 L HA 0.451 4.790 4.340 -0.001 0.000 0.272 108 L C 1.370 178.285 176.870 0.076 0.000 1.166 108 L CA 0.768 55.627 54.840 0.031 0.000 0.880 108 L CB 0.740 42.809 42.059 0.016 0.000 1.142 108 L HN 0.281 nan 8.230 nan 0.000 0.473 109 G N 4.561 113.488 108.800 0.211 0.000 3.651 109 G HA2 0.239 4.199 3.960 -0.001 0.000 0.279 109 G HA3 0.239 4.199 3.960 -0.001 0.000 0.279 109 G C 0.106 175.102 174.900 0.159 0.000 1.024 109 G CA -0.283 44.913 45.100 0.160 0.000 0.813 109 G HN 0.530 nan 8.290 nan 0.000 0.518 110 K N 0.734 121.272 120.400 0.230 0.000 2.508 110 K HA 0.406 4.726 4.320 -0.001 0.000 0.260 110 K C -3.006 173.728 176.600 0.224 0.000 0.949 110 K CA -1.914 54.490 56.287 0.194 0.000 0.834 110 K CB 3.208 35.844 32.500 0.228 0.000 1.365 110 K HN -0.158 nan 8.250 nan 0.000 0.437 111 P HA 0.106 nan 4.420 nan 0.000 0.275 111 P C -0.768 176.680 177.300 0.247 0.000 1.227 111 P CA -0.337 62.849 63.100 0.142 0.000 0.781 111 P CB 0.844 32.583 31.700 0.065 0.000 0.906 112 V N 5.376 125.404 119.914 0.191 0.000 2.419 112 V HA 0.336 4.455 4.120 -0.001 0.000 0.287 112 V C 0.253 176.417 176.094 0.115 0.000 1.017 112 V CA -0.389 62.038 62.300 0.212 0.000 0.844 112 V CB 1.223 33.136 31.823 0.150 0.000 1.011 112 V HN 0.404 nan 8.190 nan 0.000 0.429 113 I N 5.322 125.958 120.570 0.109 0.000 2.355 113 I HA 0.447 4.616 4.170 -0.001 0.000 0.288 113 I C -0.328 175.827 176.117 0.063 0.000 0.999 113 I CA -0.823 60.517 61.300 0.067 0.000 1.163 113 I CB 1.942 39.961 38.000 0.032 0.000 1.316 113 I HN 0.245 nan 8.210 nan 0.000 0.454 114 V N 5.424 125.363 119.914 0.041 0.000 2.439 114 V HA 0.523 4.642 4.120 -0.001 0.000 0.282 114 V C 0.221 176.338 176.094 0.039 0.000 1.039 114 V CA -0.029 62.282 62.300 0.019 0.000 0.913 114 V CB 1.393 33.176 31.823 -0.067 0.000 0.983 114 V HN 0.852 nan 8.190 nan 0.000 0.460 115 T N 2.484 117.085 114.554 0.077 0.000 2.671 115 T HA 0.870 5.219 4.350 -0.001 0.000 0.300 115 T C -0.243 174.561 174.700 0.174 0.000 1.238 115 T CA 0.295 62.483 62.100 0.147 0.000 1.020 115 T CB 1.929 70.921 68.868 0.208 0.000 1.503 115 T HN 1.125 nan 8.240 nan 0.000 0.497 116 G N 0.600 109.563 108.800 0.272 0.000 2.500 116 G HA2 0.622 4.581 3.960 -0.001 0.000 0.299 116 G HA3 0.622 4.581 3.960 -0.001 0.000 0.299 116 G C -1.209 173.894 174.900 0.339 0.000 1.242 116 G CA 0.235 45.499 45.100 0.273 0.000 0.859 116 G HN 1.658 nan 8.290 nan 0.000 0.481 117 S N -1.926 113.978 115.700 0.339 0.000 2.578 117 S HA 0.448 4.918 4.470 -0.001 0.000 0.272 117 S C 0.291 175.053 174.600 0.270 0.000 1.145 117 S CA 0.209 58.570 58.200 0.267 0.000 0.835 117 S CB 1.797 65.040 63.200 0.071 0.000 1.104 117 S HN 0.891 nan 8.310 nan 0.000 0.458 118 Q N -0.080 119.872 119.800 0.253 0.000 2.250 118 Q HA 0.232 4.572 4.340 -0.001 0.000 0.200 118 Q C -0.137 175.914 176.000 0.084 0.000 0.941 118 Q CA 0.747 56.670 55.803 0.201 0.000 0.872 118 Q CB 0.121 29.003 28.738 0.239 0.000 0.965 118 Q HN 0.734 nan 8.270 nan 0.000 0.480 119 I N 2.114 122.706 120.570 0.038 0.000 2.441 119 I HA 0.413 4.582 4.170 -0.001 0.000 0.295 119 I C -2.337 173.720 176.117 -0.100 0.000 0.994 119 I CA -3.028 58.247 61.300 -0.042 0.000 1.144 119 I CB 1.038 39.028 38.000 -0.016 0.000 1.314 119 I HN -0.071 nan 8.210 nan 0.000 0.445 120 P HA 0.077 nan 4.420 nan 0.000 0.269 120 P C 1.006 178.232 177.300 -0.123 0.000 1.215 120 P CA -0.258 62.708 63.100 -0.225 0.000 0.780 120 P CB 0.897 32.312 31.700 -0.476 0.000 0.898 121 L N 3.250 124.410 121.223 -0.105 0.000 2.079 121 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 121 L C 2.101 178.950 176.870 -0.035 0.000 1.081 121 L CA 2.252 57.041 54.840 -0.086 0.000 0.752 121 L CB -1.168 40.797 42.059 -0.158 0.000 0.896 121 L HN 0.416 nan 8.230 nan 0.000 0.433 122 A N -1.192 121.631 122.820 0.006 0.000 2.019 122 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 122 A C 1.094 178.748 177.584 0.116 0.000 1.164 122 A CA 0.796 52.892 52.037 0.097 0.000 0.644 122 A CB -0.580 18.582 19.000 0.271 0.000 0.805 122 A HN 0.506 nan 8.150 nan 0.000 0.449 123 E N -0.357 119.899 120.200 0.094 0.000 2.392 123 E HA 0.126 4.475 4.350 -0.001 0.000 0.264 123 E C 0.892 177.529 176.600 0.062 0.000 1.024 123 E CA -0.322 56.140 56.400 0.102 0.000 0.903 123 E CB 0.838 30.583 29.700 0.076 0.000 0.963 123 E HN 0.280 nan 8.360 nan 0.000 0.432 124 L N 3.738 124.999 121.223 0.063 0.000 1.978 124 L HA -0.231 4.108 4.340 -0.001 0.000 0.218 124 L C 0.822 177.708 176.870 0.027 0.000 1.075 124 L CA 2.038 56.903 54.840 0.043 0.000 0.767 124 L CB 0.019 42.101 42.059 0.039 0.000 0.890 124 L HN 0.375 nan 8.230 nan 0.000 0.434 125 R N -0.159 120.355 120.500 0.024 0.000 2.346 125 R HA 0.343 4.683 4.340 -0.001 0.000 0.309 125 R C -0.604 175.700 176.300 0.006 0.000 1.119 125 R CA 0.017 56.122 56.100 0.009 0.000 1.112 125 R CB 0.831 31.135 30.300 0.006 0.000 1.132 125 R HN 0.214 nan 8.270 nan 0.000 0.538 126 S N 1.207 116.906 115.700 -0.001 0.000 2.473 126 S HA 0.091 4.560 4.470 -0.001 0.000 0.307 126 S C 0.797 175.382 174.600 -0.024 0.000 1.094 126 S CA -0.904 57.290 58.200 -0.010 0.000 1.070 126 S CB 1.031 64.225 63.200 -0.011 0.000 1.019 126 S HN 0.652 nan 8.310 nan 0.000 0.480 127 D N 3.982 124.361 120.400 -0.036 0.000 2.317 127 D HA 0.033 4.673 4.640 -0.001 0.000 0.211 127 D C 1.640 177.903 176.300 -0.062 0.000 0.966 127 D CA 0.876 54.833 54.000 -0.072 0.000 0.876 127 D CB -0.712 40.018 40.800 -0.116 0.000 0.927 127 D HN 0.645 nan 8.370 nan 0.000 0.519 128 G N 0.659 109.436 108.800 -0.038 0.000 2.408 128 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.217 128 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.217 128 G C 1.663 176.555 174.900 -0.013 0.000 1.150 128 G CA 0.477 45.554 45.100 -0.037 0.000 0.776 128 G HN 0.296 nan 8.290 nan 0.000 0.542 129 Q N -0.342 119.466 119.800 0.013 0.000 2.050 129 Q HA -0.051 4.288 4.340 -0.001 0.000 0.202 129 Q C 2.632 178.670 176.000 0.064 0.000 0.980 129 Q CA 0.852 56.714 55.803 0.098 0.000 0.840 129 Q CB -0.160 28.627 28.738 0.082 0.000 0.898 129 Q HN 0.358 nan 8.270 nan 0.000 0.424 130 I N 1.494 122.061 120.570 -0.005 0.000 2.179 130 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 130 I C 1.763 177.883 176.117 0.006 0.000 1.088 130 I CA 1.304 62.585 61.300 -0.031 0.000 1.357 130 I CB -1.322 36.654 38.000 -0.041 0.000 1.051 130 I HN 0.230 nan 8.210 nan 0.000 0.409 131 N N 0.804 119.525 118.700 0.035 0.000 2.142 131 N HA -0.151 4.588 4.740 -0.001 0.000 0.186 131 N C 1.834 177.343 175.510 -0.003 0.000 1.023 131 N CA 0.880 53.999 53.050 0.116 0.000 0.852 131 N CB -0.537 38.002 38.487 0.087 0.000 0.998 131 N HN 0.220 nan 8.380 nan 0.000 0.424 132 L N 0.844 122.067 121.223 -0.001 0.000 2.056 132 L HA 0.065 4.404 4.340 -0.001 0.000 0.207 132 L C 2.038 178.918 176.870 0.016 0.000 1.078 132 L CA 1.117 55.944 54.840 -0.022 0.000 0.749 132 L CB -0.791 41.236 42.059 -0.053 0.000 0.901 132 L HN 0.143 nan 8.230 nan 0.000 0.433 133 L N -0.426 120.818 121.223 0.036 0.000 2.017 133 L HA -0.227 4.112 4.340 -0.001 0.000 0.208 133 L C 2.322 179.067 176.870 -0.209 0.000 1.073 133 L CA 1.694 56.399 54.840 -0.226 0.000 0.745 133 L CB -0.566 41.172 42.059 -0.535 0.000 0.894 133 L HN 0.388 nan 8.230 nan 0.000 0.432 134 N N -0.052 118.502 118.700 -0.243 0.000 2.142 134 N HA -0.153 4.586 4.740 -0.001 0.000 0.186 134 N C 1.810 177.038 175.510 -0.469 0.000 1.023 134 N CA 1.423 54.263 53.050 -0.350 0.000 0.852 134 N CB -0.234 37.977 38.487 -0.459 0.000 0.998 134 N HN 0.510 nan 8.380 nan 0.000 0.424 135 A N 1.579 124.088 122.820 -0.519 0.000 1.902 135 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 135 A C 2.415 179.875 177.584 -0.206 0.000 1.181 135 A CA 0.957 52.746 52.037 -0.412 0.000 0.623 135 A CB -0.734 18.113 19.000 -0.254 0.000 0.818 135 A HN 0.187 nan 8.150 nan 0.000 0.443 136 L N -2.407 118.730 121.223 -0.144 0.000 2.017 136 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 136 L C 2.606 179.462 176.870 -0.024 0.000 1.073 136 L CA 1.817 56.611 54.840 -0.078 0.000 0.745 136 L CB -0.645 41.371 42.059 -0.071 0.000 0.894 136 L HN 0.569 nan 8.230 nan 0.000 0.432 137 Y N 0.104 120.321 120.300 -0.138 0.000 2.181 137 Y HA -0.221 4.328 4.550 -0.001 0.000 0.288 137 Y C 2.390 178.274 175.900 -0.026 0.000 1.146 137 Y CA 1.570 59.619 58.100 -0.084 0.000 1.164 137 Y CB -0.194 38.201 38.460 -0.108 0.000 0.982 137 Y HN -0.169 nan 8.280 nan 0.000 0.515 138 V N 0.086 119.989 119.914 -0.017 0.000 2.358 138 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 138 V C 2.615 178.680 176.094 -0.047 0.000 1.047 138 V CA 1.626 63.915 62.300 -0.019 0.000 1.035 138 V CB -1.426 30.330 31.823 -0.111 0.000 0.658 138 V HN 0.542 nan 8.190 nan 0.000 0.452 139 A N -0.117 122.655 122.820 -0.080 0.000 1.933 139 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 139 A C 2.345 179.877 177.584 -0.087 0.000 1.175 139 A CA 2.193 54.192 52.037 -0.063 0.000 0.628 139 A CB -0.569 18.394 19.000 -0.062 0.000 0.814 139 A HN 0.565 nan 8.150 nan 0.000 0.444 140 A N -0.526 122.220 122.820 -0.125 0.000 1.903 140 A HA -0.028 4.291 4.320 -0.001 0.000 0.213 140 A C 1.906 179.356 177.584 -0.225 0.000 1.185 140 A CA 1.272 53.218 52.037 -0.153 0.000 0.628 140 A CB -0.260 18.658 19.000 -0.138 0.000 0.830 140 A HN 0.551 nan 8.150 nan 0.000 0.446 141 N N -1.866 116.632 118.700 -0.336 0.000 2.432 141 N HA 0.059 4.799 4.740 -0.001 0.000 0.174 141 N C -0.607 174.581 175.510 -0.536 0.000 1.037 141 N CA 0.686 53.445 53.050 -0.485 0.000 0.892 141 N CB 0.241 38.254 38.487 -0.789 0.000 1.049 141 N HN 0.498 nan 8.380 nan 0.000 0.442 142 Y N 1.734 121.914 120.300 -0.200 0.000 2.495 142 Y HA 0.336 4.885 4.550 -0.001 0.000 0.362 142 Y C -2.238 173.611 175.900 -0.086 0.000 0.956 142 Y CA -2.159 55.874 58.100 -0.112 0.000 1.127 142 Y CB 0.704 39.117 38.460 -0.078 0.000 1.173 142 Y HN -0.047 nan 8.280 nan 0.000 0.639 143 P HA 0.164 nan 4.420 nan 0.000 0.271 143 P C -0.281 177.029 177.300 0.015 0.000 1.220 143 P CA 0.467 63.566 63.100 -0.002 0.000 0.768 143 P CB 1.678 33.356 31.700 -0.036 0.000 0.848 144 I N 3.363 123.946 120.570 0.023 0.000 2.447 144 I HA 0.196 4.365 4.170 -0.001 0.000 0.287 144 I C 0.352 176.476 176.117 0.012 0.000 1.023 144 I CA -0.752 60.558 61.300 0.016 0.000 1.083 144 I CB 1.533 39.549 38.000 0.026 0.000 1.245 144 I HN 0.112 nan 8.210 nan 0.000 0.434 145 N N 6.935 125.628 118.700 -0.013 0.000 3.193 145 N HA 0.181 4.920 4.740 -0.001 0.000 0.312 145 N C -0.514 174.982 175.510 -0.023 0.000 1.261 145 N CA 0.217 53.260 53.050 -0.010 0.000 1.208 145 N CB 0.018 38.473 38.487 -0.053 0.000 1.471 145 N HN 0.643 nan 8.380 nan 0.000 0.548 146 E N -1.039 119.160 120.200 -0.001 0.000 2.449 146 E HA 0.362 4.711 4.350 -0.001 0.000 0.278 146 E C -0.877 175.718 176.600 -0.009 0.000 0.992 146 E CA -0.909 55.478 56.400 -0.022 0.000 0.807 146 E CB 2.046 31.728 29.700 -0.030 0.000 1.350 146 E HN -0.145 nan 8.360 nan 0.000 0.462 147 V N 2.069 121.954 119.914 -0.048 0.000 2.408 147 V HA 0.234 4.353 4.120 -0.001 0.000 0.267 147 V C 0.240 176.309 176.094 -0.042 0.000 1.047 147 V CA 0.003 62.276 62.300 -0.045 0.000 0.937 147 V CB 0.449 32.211 31.823 -0.102 0.000 0.999 147 V HN 0.767 nan 8.190 nan 0.000 0.472 148 T N 3.340 117.893 114.554 -0.001 0.000 2.940 148 T HA 0.803 5.152 4.350 -0.001 0.000 0.288 148 T C -0.733 173.984 174.700 0.028 0.000 1.045 148 T CA -0.835 61.278 62.100 0.023 0.000 1.018 148 T CB 2.120 71.019 68.868 0.053 0.000 1.151 148 T HN 0.431 nan 8.240 nan 0.000 0.529 149 L N 1.373 122.633 121.223 0.062 0.000 2.376 149 L HA 0.718 5.057 4.340 -0.001 0.000 0.275 149 L C -1.746 175.211 176.870 0.145 0.000 0.987 149 L CA -1.112 53.748 54.840 0.033 0.000 0.828 149 L CB 1.437 43.440 42.059 -0.093 0.000 1.249 149 L HN 0.794 nan 8.230 nan 0.000 0.409 150 F N 5.851 125.799 119.950 -0.004 0.000 2.411 150 F HA 0.685 5.212 4.527 -0.001 0.000 0.352 150 F C -1.239 174.636 175.800 0.125 0.000 1.123 150 F CA -0.377 57.630 58.000 0.011 0.000 1.044 150 F CB 1.091 40.072 39.000 -0.032 0.000 1.135 150 F HN 0.410 nan 8.300 nan 0.000 0.461 151 F N 3.820 123.387 119.950 -0.639 0.000 2.744 151 F HA 0.194 4.720 4.527 -0.001 0.000 0.311 151 F C -0.093 175.493 175.800 -0.357 0.000 1.144 151 F CA -1.203 56.585 58.000 -0.353 0.000 0.938 151 F CB 1.329 40.282 39.000 -0.078 0.000 1.292 151 F HN 0.570 nan 8.300 nan 0.000 0.444 152 N N 2.664 121.175 118.700 -0.316 0.000 2.716 152 N HA -0.321 4.419 4.740 -0.001 0.000 0.250 152 N C -0.288 175.044 175.510 -0.297 0.000 1.033 152 N CA 1.027 53.983 53.050 -0.157 0.000 0.727 152 N CB -1.371 37.207 38.487 0.151 0.000 0.950 152 N HN 0.759 nan 8.380 nan 0.000 0.541 153 N N -2.100 116.280 118.700 -0.533 0.000 2.741 153 N HA -0.258 4.482 4.740 -0.001 0.000 0.251 153 N C -0.889 174.337 175.510 -0.474 0.000 1.112 153 N CA 1.072 53.858 53.050 -0.440 0.000 0.750 153 N CB -0.408 37.973 38.487 -0.176 0.000 1.119 153 N HN 0.515 nan 8.380 nan 0.000 0.561 154 R N 0.163 120.203 120.500 -0.768 0.000 2.686 154 R HA 0.572 4.911 4.340 -0.001 0.000 0.283 154 R C -1.227 174.623 176.300 -0.749 0.000 0.978 154 R CA -0.960 54.737 56.100 -0.672 0.000 0.897 154 R CB 1.827 31.637 30.300 -0.816 0.000 1.192 154 R HN -0.013 nan 8.270 nan 0.000 0.457 155 L N 3.337 124.346 121.223 -0.357 0.000 2.277 155 L HA 0.397 4.737 4.340 -0.001 0.000 0.284 155 L C -1.439 175.314 176.870 -0.194 0.000 1.028 155 L CA -0.319 54.473 54.840 -0.080 0.000 0.835 155 L CB 0.324 42.465 42.059 0.137 0.000 1.215 155 L HN 0.446 nan 8.230 nan 0.000 0.425 156 Y N 2.958 123.267 120.300 0.015 0.000 2.432 156 Y HA 0.492 5.042 4.550 -0.001 0.000 0.322 156 Y C 0.523 176.411 175.900 -0.020 0.000 1.246 156 Y CA -0.651 57.444 58.100 -0.009 0.000 1.268 156 Y CB 0.700 39.146 38.460 -0.024 0.000 1.276 156 Y HN 0.489 nan 8.280 nan 0.000 0.499 157 R N 0.587 121.180 120.500 0.156 0.000 2.401 157 R HA 0.186 4.525 4.340 -0.001 0.000 0.299 157 R C 1.210 177.516 176.300 0.009 0.000 1.064 157 R CA 0.490 56.617 56.100 0.046 0.000 1.000 157 R CB 0.367 30.676 30.300 0.015 0.000 0.973 157 R HN 1.027 nan 8.270 nan 0.000 0.438 158 G N 3.626 112.401 108.800 -0.041 0.000 2.476 158 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.218 158 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.218 158 G C 0.859 175.675 174.900 -0.140 0.000 1.164 158 G CA 1.042 46.085 45.100 -0.095 0.000 0.768 158 G HN 0.854 nan 8.290 nan 0.000 0.560 159 N N -0.431 118.166 118.700 -0.172 0.000 2.421 159 N HA 0.077 4.816 4.740 -0.001 0.000 0.201 159 N C 1.443 176.892 175.510 -0.102 0.000 1.198 159 N CA 0.091 53.037 53.050 -0.174 0.000 0.838 159 N CB 0.194 38.500 38.487 -0.303 0.000 1.011 159 N HN 0.153 nan 8.380 nan 0.000 0.463 160 R N -0.434 120.012 120.500 -0.090 0.000 2.476 160 R HA 0.152 4.492 4.340 -0.001 0.000 0.276 160 R C 0.117 176.349 176.300 -0.114 0.000 0.941 160 R CA 0.272 56.330 56.100 -0.071 0.000 1.088 160 R CB 0.122 30.401 30.300 -0.034 0.000 1.216 160 R HN 0.467 nan 8.270 nan 0.000 0.533 161 T N -1.800 112.671 114.554 -0.138 0.000 2.927 161 T HA 0.528 4.878 4.350 -0.001 0.000 0.281 161 T C 0.111 174.729 174.700 -0.137 0.000 0.998 161 T CA -0.433 61.562 62.100 -0.174 0.000 1.019 161 T CB 2.578 71.352 68.868 -0.157 0.000 1.061 161 T HN -0.077 nan 8.240 nan 0.000 0.518 162 T N -0.026 114.468 114.554 -0.100 0.000 2.942 162 T HA 0.371 4.720 4.350 -0.001 0.000 0.327 162 T C -1.417 173.177 174.700 -0.177 0.000 1.360 162 T CA -0.863 61.162 62.100 -0.126 0.000 1.055 162 T CB 1.556 70.329 68.868 -0.158 0.000 1.261 162 T HN 0.870 nan 8.240 nan 0.000 0.485 163 K N 3.071 123.264 120.400 -0.346 0.000 2.338 163 K HA 0.566 4.885 4.320 -0.001 0.000 0.290 163 K C 0.993 177.315 176.600 -0.462 0.000 1.069 163 K CA 0.029 55.824 56.287 -0.819 0.000 0.941 163 K CB 0.352 32.385 32.500 -0.778 0.000 1.023 163 K HN 0.628 nan 8.250 nan 0.000 0.477 164 A N 3.904 126.485 122.820 -0.399 0.000 2.081 164 A HA -0.008 4.311 4.320 -0.001 0.000 0.214 164 A C 0.201 177.704 177.584 -0.136 0.000 1.158 164 A CA 0.831 52.752 52.037 -0.195 0.000 0.724 164 A CB -0.115 18.827 19.000 -0.097 0.000 0.826 164 A HN 0.874 nan 8.150 nan 0.000 0.463 165 H N -4.198 114.670 119.070 -0.336 0.000 3.046 165 H HA 0.609 5.165 4.556 -0.001 0.000 0.361 165 H C -0.058 175.008 175.328 -0.437 0.000 1.235 165 H CA 0.070 55.883 56.048 -0.393 0.000 1.146 165 H CB 1.860 31.310 29.762 -0.520 0.000 1.859 165 H HN 0.004 nan 8.280 nan 0.000 0.548 166 A N 2.538 124.963 122.820 -0.658 0.000 2.377 166 A HA 0.122 4.441 4.320 -0.001 0.000 0.174 166 A C -0.131 177.257 177.584 -0.326 0.000 1.663 166 A CA 0.240 52.051 52.037 -0.378 0.000 1.219 166 A CB 0.154 18.979 19.000 -0.292 0.000 1.499 166 A HN 0.596 nan 8.150 nan 0.000 0.481 167 D N 0.573 120.655 120.400 -0.530 0.000 2.367 167 D HA 0.421 5.060 4.640 -0.001 0.000 0.255 167 D C 1.332 177.607 176.300 -0.041 0.000 1.300 167 D CA 1.664 55.509 54.000 -0.258 0.000 0.959 167 D CB -0.079 40.548 40.800 -0.289 0.000 1.064 167 D HN 0.801 nan 8.370 nan 0.000 0.509 168 G N 3.156 111.976 108.800 0.034 0.000 2.358 168 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.224 168 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.224 168 G C 0.208 175.279 174.900 0.284 0.000 1.073 168 G CA 0.348 45.548 45.100 0.167 0.000 0.635 168 G HN 0.790 nan 8.290 nan 0.000 0.509 169 F N -0.039 120.020 119.950 0.181 0.000 2.654 169 F HA 0.765 5.292 4.527 -0.001 0.000 0.308 169 F C -1.531 174.399 175.800 0.217 0.000 1.108 169 F CA -1.743 56.356 58.000 0.164 0.000 0.957 169 F CB 0.961 40.018 39.000 0.097 0.000 1.309 169 F HN -0.077 nan 8.300 nan 0.000 0.446 170 D N 2.011 122.623 120.400 0.353 0.000 2.177 170 D HA 0.689 5.328 4.640 -0.001 0.000 0.247 170 D C -0.740 175.794 176.300 0.390 0.000 1.063 170 D CA 0.029 54.148 54.000 0.199 0.000 0.867 170 D CB 1.902 42.836 40.800 0.224 0.000 1.168 170 D HN 0.993 nan 8.370 nan 0.000 0.445 171 A N 1.821 124.683 122.820 0.070 0.000 2.547 171 A HA 0.675 4.994 4.320 -0.001 0.000 0.297 171 A C -1.549 175.920 177.584 -0.192 0.000 1.056 171 A CA -0.689 51.472 52.037 0.207 0.000 0.688 171 A CB 0.965 20.173 19.000 0.348 0.000 1.282 171 A HN 0.388 nan 8.150 nan 0.000 0.400 172 F N 0.511 120.470 119.950 0.016 0.000 2.556 172 F HA 0.815 5.341 4.527 -0.001 0.000 0.327 172 F C 0.630 176.320 175.800 -0.184 0.000 1.059 172 F CA 0.032 57.948 58.000 -0.141 0.000 0.953 172 F CB 2.577 41.465 39.000 -0.187 0.000 1.227 172 F HN 0.883 nan 8.300 nan 0.000 0.478 173 A N 0.744 123.458 122.820 -0.176 0.000 2.515 173 A HA 0.677 4.996 4.320 -0.001 0.000 0.296 173 A C -1.153 176.156 177.584 -0.460 0.000 1.094 173 A CA -0.641 51.221 52.037 -0.292 0.000 0.718 173 A CB 1.685 20.615 19.000 -0.117 0.000 1.307 173 A HN 0.550 nan 8.150 nan 0.000 0.408 174 S N 1.705 117.158 115.700 -0.412 0.000 2.130 174 S HA 0.459 4.928 4.470 -0.001 0.000 0.165 174 S C -1.586 172.960 174.600 -0.089 0.000 1.677 174 S CA -1.271 56.775 58.200 -0.256 0.000 1.227 174 S CB 0.465 63.575 63.200 -0.149 0.000 1.115 174 S HN 0.502 nan 8.310 nan 0.000 0.452 175 P HA -0.083 nan 4.420 nan 0.000 0.217 175 P C 0.362 177.656 177.300 -0.011 0.000 1.148 175 P CA 1.284 64.363 63.100 -0.035 0.000 0.828 175 P CB 0.083 31.759 31.700 -0.040 0.000 0.783 176 N N -0.984 117.709 118.700 -0.011 0.000 2.204 176 N HA 0.230 4.969 4.740 -0.001 0.000 0.219 176 N C -0.029 175.489 175.510 0.014 0.000 1.151 176 N CA -0.057 52.995 53.050 0.003 0.000 0.867 176 N CB 0.928 39.416 38.487 0.000 0.000 1.043 176 N HN 0.177 nan 8.380 nan 0.000 0.516 177 L N 0.382 121.619 121.223 0.024 0.000 2.549 177 L HA 0.487 4.826 4.340 -0.001 0.000 0.259 177 L C -2.760 174.154 176.870 0.074 0.000 0.934 177 L CA -1.355 53.509 54.840 0.041 0.000 0.865 177 L CB 2.525 44.607 42.059 0.038 0.000 1.352 177 L HN -0.198 nan 8.230 nan 0.000 0.410 178 P HA 0.352 nan 4.420 nan 0.000 0.273 178 P C -2.649 174.720 177.300 0.115 0.000 1.250 178 P CA -0.952 62.200 63.100 0.086 0.000 0.793 178 P CB -0.093 31.638 31.700 0.051 0.000 1.011 179 P HA 0.144 nan 4.420 nan 0.000 0.273 179 P C 0.522 177.828 177.300 0.010 0.000 1.250 179 P CA 0.074 63.192 63.100 0.030 0.000 0.793 179 P CB 0.373 31.976 31.700 -0.161 0.000 1.011 180 L N -0.410 120.810 121.223 -0.005 0.000 2.307 180 L HA 0.256 4.595 4.340 -0.001 0.000 0.211 180 L C 0.960 177.823 176.870 -0.011 0.000 1.099 180 L CA 0.625 55.469 54.840 0.007 0.000 0.816 180 L CB -0.068 42.003 42.059 0.020 0.000 0.952 180 L HN 0.275 nan 8.230 nan 0.000 0.455 181 L N -0.718 120.478 121.223 -0.044 0.000 2.506 181 L HA 0.423 4.763 4.340 -0.001 0.000 0.257 181 L C -1.488 175.331 176.870 -0.085 0.000 0.964 181 L CA -0.461 54.346 54.840 -0.055 0.000 0.836 181 L CB 2.735 44.769 42.059 -0.042 0.000 1.384 181 L HN -0.122 nan 8.230 nan 0.000 0.410 182 E N 2.843 122.993 120.200 -0.083 0.000 2.187 182 E HA 0.609 4.958 4.350 -0.001 0.000 0.268 182 E C -0.877 175.684 176.600 -0.065 0.000 0.896 182 E CA -0.726 55.623 56.400 -0.086 0.000 0.766 182 E CB 2.074 31.731 29.700 -0.072 0.000 1.142 182 E HN 0.640 nan 8.360 nan 0.000 0.408 183 A N 3.182 125.989 122.820 -0.021 0.000 3.056 183 A HA 0.532 4.851 4.320 -0.001 0.000 0.328 183 A C 0.285 177.852 177.584 -0.028 0.000 1.233 183 A CA -0.279 51.763 52.037 0.009 0.000 0.965 183 A CB 0.213 19.334 19.000 0.201 0.000 1.123 183 A HN 0.645 nan 8.150 nan 0.000 0.502 184 G N 0.094 108.859 108.800 -0.058 0.000 2.782 184 G HA2 0.427 4.386 3.960 -0.001 0.000 0.201 184 G HA3 0.427 4.386 3.960 -0.001 0.000 0.201 184 G C 1.090 175.921 174.900 -0.115 0.000 1.374 184 G CA -0.423 44.633 45.100 -0.074 0.000 1.039 184 G HN 0.187 nan 8.290 nan 0.000 0.576 185 I N 0.614 121.091 120.570 -0.154 0.000 2.113 185 I HA -0.112 4.057 4.170 -0.001 0.000 0.242 185 I C 0.619 176.487 176.117 -0.414 0.000 1.064 185 I CA 1.498 62.618 61.300 -0.300 0.000 1.320 185 I CB -0.939 36.849 38.000 -0.352 0.000 1.028 185 I HN 0.239 nan 8.210 nan 0.000 0.406 186 H N 1.108 120.150 119.070 -0.047 0.000 2.466 186 H HA 0.347 4.902 4.556 -0.001 0.000 0.338 186 H C 0.177 175.463 175.328 -0.071 0.000 1.091 186 H CA -0.971 55.055 56.048 -0.036 0.000 1.207 186 H CB 1.959 31.713 29.762 -0.013 0.000 1.466 186 H HN -0.077 nan 8.280 nan 0.000 0.493 187 I N 2.760 123.324 120.570 -0.010 0.000 2.618 187 I HA 0.052 4.222 4.170 -0.001 0.000 0.284 187 I C 0.864 176.873 176.117 -0.180 0.000 1.146 187 I CA 0.476 61.646 61.300 -0.218 0.000 1.425 187 I CB 0.141 37.766 38.000 -0.625 0.000 1.383 187 I HN 0.403 nan 8.210 nan 0.000 0.562 188 R N 6.169 126.580 120.500 -0.148 0.000 2.476 188 R HA 0.349 4.688 4.340 -0.001 0.000 0.305 188 R C -0.515 175.745 176.300 -0.067 0.000 0.965 188 R CA -0.801 55.260 56.100 -0.066 0.000 0.867 188 R CB 1.457 31.745 30.300 -0.020 0.000 1.176 188 R HN 0.608 nan 8.270 nan 0.000 0.447 189 R N 4.393 124.885 120.500 -0.013 0.000 2.234 189 R HA 0.199 4.538 4.340 -0.001 0.000 0.324 189 R C -0.517 175.793 176.300 0.016 0.000 1.054 189 R CA -0.439 55.670 56.100 0.016 0.000 0.912 189 R CB 0.518 30.870 30.300 0.086 0.000 1.030 189 R HN 0.410 nan 8.270 nan 0.000 0.455 190 L N 3.079 124.305 121.223 0.006 0.000 2.466 190 L HA 0.113 4.452 4.340 -0.001 0.000 0.257 190 L C 1.241 178.122 176.870 0.019 0.000 1.189 190 L CA 0.131 54.976 54.840 0.009 0.000 0.813 190 L CB 0.724 42.785 42.059 0.004 0.000 1.118 190 L HN 0.678 nan 8.230 nan 0.000 0.471 191 N N -1.859 116.852 118.700 0.018 0.000 2.413 191 N HA -0.028 4.711 4.740 -0.001 0.000 0.207 191 N C -0.295 175.229 175.510 0.023 0.000 1.206 191 N CA -0.200 52.863 53.050 0.021 0.000 0.832 191 N CB -0.838 37.660 38.487 0.019 0.000 1.037 191 N HN 0.505 nan 8.380 nan 0.000 0.467 192 T N 3.399 117.967 114.554 0.024 0.000 2.829 192 T HA 0.101 4.451 4.350 -0.001 0.000 0.293 192 T C -2.181 172.536 174.700 0.028 0.000 0.970 192 T CA -0.844 61.272 62.100 0.027 0.000 1.168 192 T CB 0.469 69.354 68.868 0.029 0.000 0.911 192 T HN 0.286 nan 8.240 nan 0.000 0.535 193 P HA 0.109 nan 4.420 nan 0.000 0.264 193 P C -2.292 175.030 177.300 0.037 0.000 1.183 193 P CA -1.075 62.044 63.100 0.033 0.000 0.763 193 P CB -0.300 31.418 31.700 0.030 0.000 0.807 194 P HA 0.129 nan 4.420 nan 0.000 0.272 194 P C -0.214 177.126 177.300 0.066 0.000 1.223 194 P CA -0.239 62.893 63.100 0.053 0.000 0.784 194 P CB 0.572 32.311 31.700 0.065 0.000 0.923 195 A N 4.061 126.915 122.820 0.057 0.000 2.425 195 A HA 0.377 4.696 4.320 -0.001 0.000 0.242 195 A C -1.777 175.882 177.584 0.124 0.000 1.077 195 A CA -0.980 51.091 52.037 0.057 0.000 0.781 195 A CB -1.351 17.657 19.000 0.014 0.000 1.020 195 A HN 0.486 nan 8.150 nan 0.000 0.494 196 P HA 0.357 nan 4.420 nan 0.000 0.272 196 P C -0.959 176.433 177.300 0.154 0.000 1.223 196 P CA 0.520 63.670 63.100 0.084 0.000 0.784 196 P CB 0.527 32.251 31.700 0.041 0.000 0.923 197 H N -2.050 117.032 119.070 0.020 0.000 3.068 197 H HA 0.630 5.185 4.556 -0.001 0.000 0.342 197 H C -0.414 174.932 175.328 0.030 0.000 1.284 197 H CA -1.094 54.968 56.048 0.024 0.000 1.181 197 H CB 0.292 30.067 29.762 0.020 0.000 1.898 197 H HN 0.527 nan 8.280 nan 0.000 0.540 198 G N 0.002 108.848 108.800 0.078 0.000 2.588 198 G HA2 0.358 4.317 3.960 -0.001 0.000 0.281 198 G HA3 0.358 4.317 3.960 -0.001 0.000 0.281 198 G C -0.267 174.688 174.900 0.091 0.000 1.236 198 G CA -0.716 44.401 45.100 0.029 0.000 0.969 198 G HN 0.702 nan 8.290 nan 0.000 0.504 199 E N 0.022 120.256 120.200 0.056 0.000 2.723 199 E HA 0.268 4.617 4.350 -0.001 0.000 0.219 199 E C 0.647 177.290 176.600 0.072 0.000 1.060 199 E CA -0.205 56.244 56.400 0.082 0.000 1.291 199 E CB 0.790 30.517 29.700 0.045 0.000 1.265 199 E HN 0.475 nan 8.360 nan 0.000 0.438 200 G N 0.298 109.142 108.800 0.074 0.000 3.175 200 G HA2 0.335 4.294 3.960 -0.001 0.000 0.255 200 G HA3 0.335 4.294 3.960 -0.001 0.000 0.255 200 G C -0.443 174.491 174.900 0.056 0.000 1.352 200 G CA -0.430 44.703 45.100 0.056 0.000 1.037 200 G HN 0.043 nan 8.290 nan 0.000 0.556 201 E N -0.830 119.393 120.200 0.039 0.000 2.374 201 E HA 0.358 4.707 4.350 -0.001 0.000 0.260 201 E C 0.126 176.720 176.600 -0.011 0.000 1.101 201 E CA -0.654 55.765 56.400 0.032 0.000 0.907 201 E CB 1.018 30.733 29.700 0.026 0.000 1.014 201 E HN 0.384 nan 8.360 nan 0.000 0.427 202 L N 3.381 124.568 121.223 -0.060 0.000 2.559 202 L HA 0.179 4.518 4.340 -0.001 0.000 0.282 202 L C -0.706 176.055 176.870 -0.181 0.000 1.232 202 L CA 0.960 55.690 54.840 -0.184 0.000 0.885 202 L CB 0.036 41.793 42.059 -0.504 0.000 1.131 202 L HN 0.484 nan 8.230 nan 0.000 0.498 203 I N 5.514 125.975 120.570 -0.181 0.000 2.436 203 I HA 0.323 4.492 4.170 -0.001 0.000 0.289 203 I C -0.921 175.015 176.117 -0.302 0.000 1.010 203 I CA -0.822 60.336 61.300 -0.237 0.000 1.098 203 I CB 1.883 39.734 38.000 -0.248 0.000 1.266 203 I HN 0.226 nan 8.210 nan 0.000 0.434 204 V N 5.603 125.349 119.914 -0.279 0.000 2.328 204 V HA 0.290 4.410 4.120 -0.001 0.000 0.278 204 V C -0.318 175.682 176.094 -0.157 0.000 1.021 204 V CA -0.619 61.571 62.300 -0.183 0.000 0.838 204 V CB 0.656 32.408 31.823 -0.117 0.000 0.999 204 V HN 0.608 nan 8.190 nan 0.000 0.447 205 H N 6.031 125.160 119.070 0.098 0.000 2.525 205 H HA 0.386 4.942 4.556 -0.001 0.000 0.339 205 H C -2.118 173.310 175.328 0.167 0.000 1.109 205 H CA -1.337 54.812 56.048 0.169 0.000 1.352 205 H CB 1.162 31.135 29.762 0.353 0.000 1.461 205 H HN 0.465 nan 8.280 nan 0.000 0.533 206 P HA 0.218 nan 4.420 nan 0.000 0.276 206 P C -0.699 176.740 177.300 0.231 0.000 1.244 206 P CA -0.216 62.999 63.100 0.192 0.000 0.801 206 P CB 1.717 33.495 31.700 0.130 0.000 1.006 207 I N 0.403 121.096 120.570 0.205 0.000 2.752 207 I HA 0.420 4.589 4.170 -0.001 0.000 0.295 207 I C -0.748 175.467 176.117 0.164 0.000 1.219 207 I CA -0.198 61.250 61.300 0.246 0.000 1.030 207 I CB 2.362 40.593 38.000 0.384 0.000 1.259 207 I HN 0.513 nan 8.210 nan 0.000 0.423 208 T N 2.981 117.629 114.554 0.155 0.000 2.896 208 T HA 0.654 5.003 4.350 -0.001 0.000 0.297 208 T C -2.926 171.850 174.700 0.126 0.000 1.108 208 T CA -2.127 60.020 62.100 0.079 0.000 1.004 208 T CB 1.843 70.734 68.868 0.040 0.000 1.159 208 T HN 0.161 nan 8.240 nan 0.000 0.499 209 P HA 0.272 nan 4.420 nan 0.000 0.267 209 P C -0.783 176.541 177.300 0.039 0.000 1.200 209 P CA -0.120 63.031 63.100 0.084 0.000 0.772 209 P CB 0.314 32.003 31.700 -0.018 0.000 0.855 210 Q N 2.552 122.316 119.800 -0.060 0.000 2.359 210 Q HA 0.335 4.675 4.340 -0.001 0.000 0.274 210 Q C -2.516 173.372 176.000 -0.186 0.000 1.074 210 Q CA -2.006 53.652 55.803 -0.241 0.000 0.810 210 Q CB 1.992 30.430 28.738 -0.500 0.000 1.342 210 Q HN 0.314 nan 8.270 nan 0.000 0.427 211 P HA 0.310 nan 4.420 nan 0.000 0.268 211 P C -0.577 176.681 177.300 -0.070 0.000 1.541 211 P CA 0.181 63.242 63.100 -0.065 0.000 1.093 211 P CB 0.030 31.704 31.700 -0.043 0.000 1.551 212 I N 1.875 122.412 120.570 -0.056 0.000 2.569 212 I HA 0.515 4.684 4.170 -0.001 0.000 0.296 212 I C 0.816 176.922 176.117 -0.018 0.000 1.028 212 I CA -0.842 60.434 61.300 -0.039 0.000 1.082 212 I CB 2.469 40.450 38.000 -0.031 0.000 1.264 212 I HN 0.211 nan 8.210 nan 0.000 0.429 213 G N 4.503 113.283 108.800 -0.033 0.000 2.356 213 G HA2 0.617 4.577 3.960 -0.001 0.000 0.322 213 G HA3 0.617 4.577 3.960 -0.001 0.000 0.322 213 G C -1.064 173.785 174.900 -0.086 0.000 1.125 213 G CA -0.345 44.710 45.100 -0.075 0.000 0.885 213 G HN 0.338 nan 8.290 nan 0.000 0.467 214 V N 2.744 122.588 119.914 -0.116 0.000 2.447 214 V HA 0.577 4.696 4.120 -0.001 0.000 0.292 214 V C 0.054 176.048 176.094 -0.168 0.000 1.021 214 V CA -0.646 61.602 62.300 -0.087 0.000 0.850 214 V CB 0.992 32.810 31.823 -0.009 0.000 1.005 214 V HN 0.912 nan 8.190 nan 0.000 0.426 215 V N 1.714 121.517 119.914 -0.185 0.000 3.102 215 V HA 0.833 4.953 4.120 -0.001 0.000 0.312 215 V C -0.342 175.713 176.094 -0.065 0.000 1.135 215 V CA -0.490 61.675 62.300 -0.226 0.000 1.022 215 V CB 2.475 33.980 31.823 -0.531 0.000 1.056 215 V HN 0.630 nan 8.190 nan 0.000 0.436 216 T N 4.658 119.217 114.554 0.009 0.000 2.779 216 T HA 0.622 4.971 4.350 -0.001 0.000 0.280 216 T C -0.256 174.513 174.700 0.114 0.000 0.987 216 T CA -0.270 61.868 62.100 0.064 0.000 0.966 216 T CB 0.991 69.915 68.868 0.093 0.000 0.933 216 T HN 0.602 nan 8.240 nan 0.000 0.442 217 I N 4.369 124.933 120.570 -0.010 0.000 2.575 217 I HA 0.344 4.513 4.170 -0.001 0.000 0.285 217 I C -0.039 176.071 176.117 -0.013 0.000 1.085 217 I CA -0.570 60.633 61.300 -0.162 0.000 1.403 217 I CB 0.151 37.917 38.000 -0.389 0.000 1.409 217 I HN 0.731 nan 8.210 nan 0.000 0.557 218 Y N 3.739 124.051 120.300 0.021 0.000 2.597 218 Y HA 0.644 5.193 4.550 -0.001 0.000 0.340 218 Y C -2.954 173.032 175.900 0.143 0.000 1.097 218 Y CA -3.142 55.058 58.100 0.166 0.000 1.037 218 Y CB 0.401 38.921 38.460 0.101 0.000 1.305 218 Y HN 0.307 nan 8.280 nan 0.000 0.463 219 P HA 0.167 nan 4.420 nan 0.000 0.260 219 P C 0.734 178.110 177.300 0.128 0.000 1.185 219 P CA 2.330 65.532 63.100 0.171 0.000 0.763 219 P CB 0.493 32.260 31.700 0.111 0.000 0.776 220 G N 3.398 112.184 108.800 -0.024 0.000 2.159 220 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.256 220 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.256 220 G C 0.319 175.133 174.900 -0.143 0.000 0.977 220 G CA -0.242 44.832 45.100 -0.043 0.000 0.652 220 G HN 0.643 nan 8.290 nan 0.000 0.531 221 I N 2.588 122.885 120.570 -0.455 0.000 2.821 221 I HA 0.291 4.460 4.170 -0.001 0.000 0.294 221 I C 1.194 177.124 176.117 -0.312 0.000 1.210 221 I CA 0.597 61.506 61.300 -0.651 0.000 1.430 221 I CB 0.448 37.795 38.000 -1.088 0.000 1.356 221 I HN 0.497 nan 8.210 nan 0.000 0.563 222 S N 5.977 121.587 115.700 -0.150 0.000 2.601 222 S HA 0.438 4.907 4.470 -0.001 0.000 0.271 222 S C 1.074 175.657 174.600 -0.028 0.000 1.305 222 S CA -0.263 57.897 58.200 -0.068 0.000 1.022 222 S CB 1.805 64.985 63.200 -0.032 0.000 0.940 222 S HN 0.817 nan 8.310 nan 0.000 0.525 223 A N 1.644 124.481 122.820 0.028 0.000 1.972 223 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 223 A C 1.703 179.275 177.584 -0.021 0.000 1.169 223 A CA 1.656 53.728 52.037 0.058 0.000 0.635 223 A CB -0.946 18.088 19.000 0.057 0.000 0.810 223 A HN 0.875 nan 8.150 nan 0.000 0.446 224 D N -0.346 120.028 120.400 -0.043 0.000 2.117 224 D HA -0.096 4.543 4.640 -0.001 0.000 0.197 224 D C 2.015 178.231 176.300 -0.140 0.000 0.987 224 D CA 1.387 55.346 54.000 -0.069 0.000 0.829 224 D CB -0.322 40.448 40.800 -0.049 0.000 0.961 224 D HN 0.241 nan 8.370 nan 0.000 0.460 225 V N 0.426 120.225 119.914 -0.191 0.000 2.379 225 V HA -0.152 3.968 4.120 -0.001 0.000 0.245 225 V C 2.574 178.239 176.094 -0.716 0.000 1.044 225 V CA 0.819 62.882 62.300 -0.394 0.000 1.036 225 V CB -0.230 31.412 31.823 -0.301 0.000 0.664 225 V HN 0.051 nan 8.190 nan 0.000 0.453 226 V N 0.107 119.779 119.914 -0.404 0.000 2.427 226 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 226 V C 2.538 178.549 176.094 -0.138 0.000 1.051 226 V CA 2.220 64.382 62.300 -0.231 0.000 1.048 226 V CB -0.811 31.078 31.823 0.110 0.000 0.666 226 V HN 0.493 nan 8.190 nan 0.000 0.456 227 R N 0.421 120.847 120.500 -0.123 0.000 2.105 227 R HA -0.186 4.153 4.340 -0.001 0.000 0.239 227 R C 2.204 178.469 176.300 -0.058 0.000 1.135 227 R CA 1.867 57.928 56.100 -0.066 0.000 0.967 227 R CB -0.224 30.042 30.300 -0.057 0.000 0.861 227 R HN 0.513 nan 8.270 nan 0.000 0.442 228 N N 0.082 118.703 118.700 -0.132 0.000 2.120 228 N HA -0.153 4.586 4.740 -0.001 0.000 0.188 228 N C 1.397 176.958 175.510 0.084 0.000 1.024 228 N CA 1.176 54.186 53.050 -0.066 0.000 0.852 228 N CB -0.377 38.034 38.487 -0.127 0.000 1.003 228 N HN 0.162 nan 8.380 nan 0.000 0.424 229 F N 0.653 120.615 119.950 0.020 0.000 2.333 229 F HA 0.021 4.548 4.527 -0.001 0.000 0.300 229 F C 1.806 177.607 175.800 0.003 0.000 1.083 229 F CA 0.410 58.421 58.000 0.018 0.000 1.395 229 F CB -0.685 38.331 39.000 0.027 0.000 1.056 229 F HN 0.002 nan 8.300 nan 0.000 0.529 230 L N -0.998 120.330 121.223 0.174 0.000 2.667 230 L HA 0.154 4.494 4.340 -0.001 0.000 0.232 230 L C 0.949 177.846 176.870 0.045 0.000 1.138 230 L CA -0.090 54.801 54.840 0.084 0.000 0.921 230 L CB -0.166 41.921 42.059 0.047 0.000 1.180 230 L HN -0.179 nan 8.230 nan 0.000 0.487 231 R N 0.487 121.016 120.500 0.049 0.000 2.707 231 R HA 0.160 4.499 4.340 -0.001 0.000 0.270 231 R C 0.146 176.459 176.300 0.021 0.000 1.083 231 R CA -0.690 55.426 56.100 0.026 0.000 1.182 231 R CB 0.409 30.724 30.300 0.025 0.000 1.084 231 R HN 0.051 nan 8.270 nan 0.000 0.528 232 Q N 2.208 122.013 119.800 0.009 0.000 2.386 232 Q HA 0.001 4.340 4.340 -0.001 0.000 0.282 232 Q C -1.456 174.548 176.000 0.007 0.000 1.050 232 Q CA -0.529 55.276 55.803 0.003 0.000 0.918 232 Q CB 0.149 28.886 28.738 -0.001 0.000 1.266 232 Q HN 0.484 nan 8.270 nan 0.000 0.423 233 P HA 0.085 nan 4.420 nan 0.000 0.258 233 P C -0.186 177.106 177.300 -0.014 0.000 1.416 233 P CA -0.097 62.998 63.100 -0.008 0.000 0.927 233 P CB 0.318 32.011 31.700 -0.012 0.000 1.444 234 V N 1.650 121.561 119.914 -0.005 0.000 2.584 234 V HA -0.110 4.009 4.120 -0.001 0.000 0.303 234 V C 1.656 177.736 176.094 -0.023 0.000 1.035 234 V CA 1.090 63.384 62.300 -0.010 0.000 1.172 234 V CB -0.002 31.828 31.823 0.012 0.000 0.896 234 V HN 0.183 nan 8.190 nan 0.000 0.486 235 K N 3.054 123.429 120.400 -0.041 0.000 2.370 235 K HA 0.508 4.827 4.320 -0.001 0.000 0.194 235 K C 0.355 176.925 176.600 -0.050 0.000 1.070 235 K CA 0.699 56.956 56.287 -0.049 0.000 0.998 235 K CB 0.947 33.406 32.500 -0.069 0.000 0.911 235 K HN 0.781 nan 8.250 nan 0.000 0.533 236 A N 1.039 123.829 122.820 -0.049 0.000 2.594 236 A HA 0.654 4.974 4.320 -0.001 0.000 0.295 236 A C -2.149 175.417 177.584 -0.030 0.000 1.071 236 A CA -0.679 51.332 52.037 -0.043 0.000 0.685 236 A CB 1.488 20.454 19.000 -0.056 0.000 1.285 236 A HN 0.064 nan 8.150 nan 0.000 0.405 237 L N 1.510 122.718 121.223 -0.025 0.000 2.438 237 L HA 0.737 5.077 4.340 -0.001 0.000 0.270 237 L C -1.524 175.334 176.870 -0.021 0.000 0.972 237 L CA -0.188 54.640 54.840 -0.021 0.000 0.831 237 L CB 1.484 43.542 42.059 -0.002 0.000 1.273 237 L HN 0.610 nan 8.230 nan 0.000 0.405 238 I N 5.943 126.498 120.570 -0.024 0.000 2.321 238 I HA 0.369 4.539 4.170 -0.001 0.000 0.291 238 I C -0.713 175.390 176.117 -0.023 0.000 0.998 238 I CA -0.444 60.847 61.300 -0.015 0.000 1.227 238 I CB 1.265 39.266 38.000 0.001 0.000 1.368 238 I HN 0.446 nan 8.210 nan 0.000 0.466 239 L N 7.048 128.264 121.223 -0.012 0.000 2.295 239 L HA 0.531 4.871 4.340 -0.001 0.000 0.285 239 L C -0.017 176.844 176.870 -0.014 0.000 1.035 239 L CA -0.665 54.173 54.840 -0.004 0.000 0.806 239 L CB 1.172 43.243 42.059 0.020 0.000 1.214 239 L HN 0.506 nan 8.230 nan 0.000 0.426 240 R N 2.118 122.606 120.500 -0.021 0.000 2.239 240 R HA 0.355 4.694 4.340 -0.001 0.000 0.332 240 R C -0.298 175.962 176.300 -0.066 0.000 0.988 240 R CA -0.299 55.787 56.100 -0.023 0.000 0.859 240 R CB 1.497 31.795 30.300 -0.003 0.000 1.148 240 R HN 0.766 nan 8.270 nan 0.000 0.482 241 S N 1.976 117.621 115.700 -0.092 0.000 2.768 241 S HA 0.440 4.909 4.470 -0.001 0.000 0.300 241 S C -0.132 174.385 174.600 -0.138 0.000 1.122 241 S CA -0.858 57.201 58.200 -0.234 0.000 0.995 241 S CB 0.526 63.615 63.200 -0.186 0.000 1.195 241 S HN 0.426 nan 8.310 nan 0.000 0.547 242 Y N 0.798 121.111 120.300 0.021 0.000 2.397 242 Y HA 0.452 5.002 4.550 -0.001 0.000 0.335 242 Y C 2.014 177.923 175.900 0.015 0.000 1.213 242 Y CA 0.057 58.166 58.100 0.016 0.000 1.391 242 Y CB -0.285 38.182 38.460 0.011 0.000 1.293 242 Y HN 1.164 nan 8.280 nan 0.000 0.557 243 G N 1.064 109.979 108.800 0.190 0.000 2.686 243 G HA2 -0.431 3.528 3.960 -0.001 0.000 0.359 243 G HA3 -0.431 3.528 3.960 -0.001 0.000 0.359 243 G C 0.955 175.898 174.900 0.071 0.000 1.222 243 G CA 1.662 46.824 45.100 0.103 0.000 0.956 243 G HN 1.219 nan 8.290 nan 0.000 0.565 244 V N -1.078 118.872 119.914 0.060 0.000 3.623 244 V HA 0.540 4.659 4.120 -0.001 0.000 0.274 244 V C 1.631 177.744 176.094 0.032 0.000 1.244 244 V CA 1.038 63.361 62.300 0.039 0.000 1.182 244 V CB -0.492 31.350 31.823 0.031 0.000 0.925 244 V HN 2.699 nan 8.190 nan 0.000 0.462 245 G N 0.106 108.930 108.800 0.040 0.000 2.155 245 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.135 245 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.135 245 G C -0.310 174.603 174.900 0.022 0.000 1.023 245 G CA -0.166 44.945 45.100 0.018 0.000 0.688 245 G HN 0.544 nan 8.290 nan 0.000 0.499 246 N N 0.549 119.287 118.700 0.063 0.000 2.515 246 N HA 0.783 5.523 4.740 -0.001 0.000 0.279 246 N C 0.275 175.812 175.510 0.044 0.000 1.164 246 N CA 0.718 53.824 53.050 0.094 0.000 0.982 246 N CB 1.923 40.508 38.487 0.163 0.000 1.170 246 N HN 0.963 nan 8.380 nan 0.000 0.474 247 A N 1.069 123.926 122.820 0.063 0.000 2.602 247 A HA 0.646 4.965 4.320 -0.001 0.000 0.290 247 A C -2.793 174.835 177.584 0.073 0.000 1.114 247 A CA -1.139 50.885 52.037 -0.023 0.000 0.683 247 A CB 1.009 20.032 19.000 0.040 0.000 1.281 247 A HN 0.421 nan 8.150 nan 0.000 0.416 248 P HA 0.117 nan 4.420 nan 0.000 0.267 248 P C -0.399 176.955 177.300 0.089 0.000 1.200 248 P CA 0.242 63.334 63.100 -0.014 0.000 0.772 248 P CB 0.601 32.183 31.700 -0.197 0.000 0.855 249 Q N 0.424 120.278 119.800 0.089 0.000 2.392 249 Q HA 0.009 4.348 4.340 -0.001 0.000 0.203 249 Q C 0.747 176.819 176.000 0.119 0.000 0.917 249 Q CA 0.199 56.071 55.803 0.115 0.000 0.939 249 Q CB -0.730 28.057 28.738 0.082 0.000 1.063 249 Q HN 0.595 nan 8.270 nan 0.000 0.516 250 N N 2.087 120.850 118.700 0.104 0.000 2.292 250 N HA -0.112 4.628 4.740 -0.001 0.000 0.258 250 N C 0.500 176.086 175.510 0.127 0.000 1.261 250 N CA 0.406 53.513 53.050 0.095 0.000 0.845 250 N CB 1.081 39.608 38.487 0.066 0.000 1.064 250 N HN -0.005 nan 8.380 nan 0.000 0.471 251 K N 2.259 122.706 120.400 0.079 0.000 2.063 251 K HA -0.191 4.129 4.320 -0.001 0.000 0.208 251 K C 1.956 178.590 176.600 0.056 0.000 1.048 251 K CA 1.856 58.179 56.287 0.059 0.000 0.928 251 K CB -0.350 32.171 32.500 0.035 0.000 0.713 251 K HN 0.742 nan 8.250 nan 0.000 0.442 252 A N 1.492 124.352 122.820 0.066 0.000 1.883 252 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 252 A C 2.038 179.671 177.584 0.081 0.000 1.186 252 A CA 1.421 53.492 52.037 0.057 0.000 0.624 252 A CB -0.786 18.246 19.000 0.053 0.000 0.822 252 A HN 0.410 nan 8.150 nan 0.000 0.444 253 F N 0.476 120.409 119.950 -0.027 0.000 2.102 253 F HA -0.135 4.392 4.527 -0.001 0.000 0.298 253 F C 1.894 177.680 175.800 -0.024 0.000 1.105 253 F CA 1.788 59.767 58.000 -0.035 0.000 1.239 253 F CB -0.151 38.823 39.000 -0.043 0.000 0.991 253 F HN 0.138 nan 8.300 nan 0.000 0.474 254 L N 0.041 121.180 121.223 -0.140 0.000 2.141 254 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 254 L C 2.483 179.246 176.870 -0.178 0.000 1.094 254 L CA 0.706 55.405 54.840 -0.236 0.000 0.763 254 L CB -0.742 41.293 42.059 -0.041 0.000 0.908 254 L HN 0.220 nan 8.230 nan 0.000 0.437 255 Q N -0.188 119.554 119.800 -0.098 0.000 2.172 255 Q HA -0.138 4.201 4.340 -0.001 0.000 0.200 255 Q C 2.104 178.048 176.000 -0.094 0.000 0.964 255 Q CA 0.993 56.752 55.803 -0.073 0.000 0.855 255 Q CB -0.132 28.585 28.738 -0.035 0.000 0.918 255 Q HN 0.449 nan 8.270 nan 0.000 0.444 256 E N 0.240 120.367 120.200 -0.121 0.000 2.106 256 E HA -0.111 4.239 4.350 -0.001 0.000 0.192 256 E C 2.009 178.525 176.600 -0.141 0.000 0.984 256 E CA 0.503 56.836 56.400 -0.111 0.000 0.806 256 E CB -0.026 29.615 29.700 -0.099 0.000 0.750 256 E HN 0.185 nan 8.360 nan 0.000 0.458 257 L N 1.004 122.087 121.223 -0.234 0.000 2.056 257 L HA -0.173 4.167 4.340 -0.001 0.000 0.207 257 L C 2.514 179.305 176.870 -0.132 0.000 1.078 257 L CA 1.524 56.234 54.840 -0.217 0.000 0.749 257 L CB -1.000 40.855 42.059 -0.341 0.000 0.901 257 L HN 0.097 nan 8.230 nan 0.000 0.433 258 Q N 0.028 119.759 119.800 -0.116 0.000 2.050 258 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 258 Q C 2.118 178.085 176.000 -0.056 0.000 0.980 258 Q CA 1.834 57.595 55.803 -0.071 0.000 0.840 258 Q CB -0.124 28.582 28.738 -0.054 0.000 0.898 258 Q HN 0.524 nan 8.270 nan 0.000 0.424 259 E N -0.561 119.605 120.200 -0.056 0.000 2.153 259 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 259 E C 1.821 178.397 176.600 -0.040 0.000 0.988 259 E CA 0.854 57.229 56.400 -0.042 0.000 0.811 259 E CB -0.198 29.478 29.700 -0.039 0.000 0.746 259 E HN 0.498 nan 8.360 nan 0.000 0.466 260 A N 0.751 123.542 122.820 -0.048 0.000 1.873 260 A HA -0.163 4.156 4.320 -0.001 0.000 0.215 260 A C 2.335 179.896 177.584 -0.038 0.000 1.186 260 A CA 1.549 53.562 52.037 -0.039 0.000 0.616 260 A CB -0.430 18.545 19.000 -0.042 0.000 0.823 260 A HN 0.108 nan 8.150 nan 0.000 0.442 261 S N 0.018 115.692 115.700 -0.044 0.000 2.399 261 S HA -0.132 4.338 4.470 -0.001 0.000 0.231 261 S C 1.573 176.154 174.600 -0.031 0.000 1.022 261 S CA 1.275 59.452 58.200 -0.038 0.000 0.983 261 S CB -0.398 62.777 63.200 -0.041 0.000 0.803 261 S HN 0.570 nan 8.310 nan 0.000 0.480 262 D N 1.564 121.945 120.400 -0.030 0.000 2.144 262 D HA -0.105 4.534 4.640 -0.001 0.000 0.199 262 D C 1.821 178.107 176.300 -0.024 0.000 0.984 262 D CA 0.863 54.847 54.000 -0.025 0.000 0.834 262 D CB -0.187 40.598 40.800 -0.024 0.000 0.955 262 D HN 0.565 nan 8.370 nan 0.000 0.465 263 R N -0.410 120.075 120.500 -0.025 0.000 2.391 263 R HA 0.305 4.644 4.340 -0.001 0.000 0.249 263 R C 1.018 177.303 176.300 -0.024 0.000 0.957 263 R CA 0.611 56.697 56.100 -0.023 0.000 1.093 263 R CB -0.108 30.180 30.300 -0.021 0.000 1.156 263 R HN 0.036 nan 8.270 nan 0.000 0.526 264 G N 1.144 109.928 108.800 -0.027 0.000 2.175 264 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.244 264 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.244 264 G C 0.068 174.948 174.900 -0.033 0.000 0.982 264 G CA -0.123 44.959 45.100 -0.030 0.000 0.641 264 G HN 0.321 nan 8.290 nan 0.000 0.527 265 I N 1.351 121.902 120.570 -0.032 0.000 2.441 265 I HA 0.317 4.486 4.170 -0.001 0.000 0.287 265 I C 0.785 176.880 176.117 -0.037 0.000 1.049 265 I CA -0.689 60.591 61.300 -0.034 0.000 1.381 265 I CB 1.534 39.517 38.000 -0.028 0.000 1.409 265 I HN -0.119 nan 8.210 nan 0.000 0.523 266 V N 7.784 127.673 119.914 -0.041 0.000 2.389 266 V HA 0.149 4.269 4.120 -0.001 0.000 0.264 266 V C 0.150 176.221 176.094 -0.038 0.000 1.049 266 V CA -0.433 61.842 62.300 -0.042 0.000 0.932 266 V CB 1.014 32.809 31.823 -0.048 0.000 1.011 266 V HN 0.376 nan 8.190 nan 0.000 0.475 267 V N 6.404 126.295 119.914 -0.038 0.000 2.370 267 V HA 0.488 4.607 4.120 -0.001 0.000 0.283 267 V C -0.036 176.037 176.094 -0.034 0.000 1.023 267 V CA -0.484 61.793 62.300 -0.037 0.000 0.857 267 V CB 1.682 33.475 31.823 -0.049 0.000 0.985 267 V HN 0.583 nan 8.190 nan 0.000 0.443 268 V N 3.823 123.720 119.914 -0.027 0.000 2.555 268 V HA 0.504 4.623 4.120 -0.001 0.000 0.302 268 V C -0.293 175.791 176.094 -0.018 0.000 1.038 268 V CA -0.788 61.498 62.300 -0.023 0.000 0.887 268 V CB 2.135 33.947 31.823 -0.018 0.000 0.991 268 V HN 0.871 nan 8.190 nan 0.000 0.434 269 N N 3.623 122.312 118.700 -0.018 0.000 2.408 269 N HA 0.668 5.407 4.740 -0.001 0.000 0.280 269 N C -1.185 174.319 175.510 -0.010 0.000 1.002 269 N CA -0.268 52.773 53.050 -0.015 0.000 0.907 269 N CB 0.977 39.453 38.487 -0.019 0.000 1.161 269 N HN 0.650 nan 8.380 nan 0.000 0.488 270 L N 0.578 121.796 121.223 -0.009 0.000 2.301 270 L HA 0.544 4.884 4.340 -0.001 0.000 0.264 270 L C 0.639 177.507 176.870 -0.003 0.000 1.016 270 L CA -1.051 53.787 54.840 -0.003 0.000 0.821 270 L CB 1.959 44.018 42.059 -0.001 0.000 1.346 270 L HN 0.394 nan 8.230 nan 0.000 0.429 271 T N -0.932 113.625 114.554 0.005 0.000 2.899 271 T HA 0.128 4.477 4.350 -0.001 0.000 0.284 271 T C 0.551 175.263 174.700 0.020 0.000 1.004 271 T CA -0.016 62.093 62.100 0.016 0.000 1.043 271 T CB 1.169 70.051 68.868 0.024 0.000 1.013 271 T HN 0.653 nan 8.240 nan 0.000 0.518 272 Q N 0.759 120.583 119.800 0.040 0.000 2.424 272 Q HA 0.140 4.479 4.340 -0.001 0.000 0.204 272 Q C 0.590 176.618 176.000 0.047 0.000 0.933 272 Q CA -0.056 55.777 55.803 0.051 0.000 0.929 272 Q CB 0.144 28.940 28.738 0.096 0.000 1.037 272 Q HN 0.677 nan 8.270 nan 0.000 0.511 273 C N 0.425 119.751 119.300 0.044 0.000 2.705 273 C HA 0.054 4.513 4.460 -0.001 0.000 0.382 273 C C 2.022 177.022 174.990 0.017 0.000 1.322 273 C CA -0.111 58.927 59.018 0.033 0.000 2.290 273 C CB 0.104 27.863 27.740 0.033 0.000 2.650 273 C HN 0.533 nan 8.230 nan 0.000 0.695 274 M N 1.251 120.858 119.600 0.011 0.000 2.394 274 M HA -0.028 4.451 4.480 -0.001 0.000 0.264 274 M C 0.822 177.119 176.300 -0.005 0.000 1.073 274 M CA 1.150 56.450 55.300 -0.001 0.000 1.111 274 M CB -0.326 32.274 32.600 -0.000 0.000 1.401 274 M HN 0.918 nan 8.290 nan 0.000 0.448 275 S N -1.444 114.257 115.700 0.002 0.000 2.625 275 S HA 0.827 5.296 4.470 -0.001 0.000 0.271 275 S C -0.294 174.311 174.600 0.008 0.000 1.161 275 S CA -0.247 57.953 58.200 0.001 0.000 0.820 275 S CB 1.863 65.064 63.200 0.002 0.000 1.137 275 S HN 0.533 nan 8.310 nan 0.000 0.470 276 G N 0.754 109.559 108.800 0.008 0.000 2.555 276 G HA2 0.211 4.170 3.960 -0.001 0.000 0.686 276 G HA3 0.211 4.170 3.960 -0.001 0.000 0.686 276 G C -1.103 173.804 174.900 0.012 0.000 1.275 276 G CA -0.417 44.690 45.100 0.012 0.000 0.871 276 G HN 1.208 nan 8.290 nan 0.000 0.603 277 K N -1.108 119.299 120.400 0.013 0.000 2.139 277 K HA 0.829 5.148 4.320 -0.001 0.000 0.243 277 K C -0.362 176.246 176.600 0.013 0.000 0.983 277 K CA -1.080 55.215 56.287 0.012 0.000 0.890 277 K CB 2.368 34.875 32.500 0.012 0.000 1.090 277 K HN 0.538 nan 8.250 nan 0.000 0.445 278 V N 2.153 122.073 119.914 0.010 0.000 2.498 278 V HA 0.138 4.257 4.120 -0.001 0.000 0.279 278 V C -0.691 175.406 176.094 0.006 0.000 1.048 278 V CA -0.619 61.686 62.300 0.008 0.000 0.967 278 V CB 0.878 32.703 31.823 0.002 0.000 0.988 278 V HN 0.770 nan 8.190 nan 0.000 0.473 279 N N 6.298 125.002 118.700 0.006 0.000 2.696 279 N HA 0.334 5.073 4.740 -0.001 0.000 0.246 279 N C -0.286 175.222 175.510 -0.004 0.000 1.057 279 N CA -0.544 52.508 53.050 0.003 0.000 0.867 279 N CB 1.359 39.852 38.487 0.009 0.000 1.141 279 N HN 0.496 nan 8.380 nan 0.000 0.517 288 A N 0.675 123.470 122.820 -0.042 0.000 1.930 288 A HA 0.280 4.599 4.320 -0.001 0.000 0.217 288 A C 2.185 179.765 177.584 -0.007 0.000 1.175 288 A CA 1.607 53.675 52.037 0.051 0.000 0.627 288 A CB -0.437 18.617 19.000 0.091 0.000 0.815 288 A HN 0.514 nan 8.150 nan 0.000 0.443 289 L N -0.841 120.359 121.223 -0.038 0.000 2.093 289 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 289 L C 3.091 179.903 176.870 -0.097 0.000 1.085 289 L CA 0.894 55.705 54.840 -0.050 0.000 0.755 289 L CB -0.552 41.490 42.059 -0.027 0.000 0.904 289 L HN 0.429 nan 8.230 nan 0.000 0.435 290 A N -0.492 122.222 122.820 -0.178 0.000 1.908 290 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 290 A C 2.000 179.478 177.584 -0.176 0.000 1.181 290 A CA 1.605 53.512 52.037 -0.217 0.000 0.627 290 A CB -0.772 18.035 19.000 -0.323 0.000 0.818 290 A HN 0.459 nan 8.150 nan 0.000 0.445 291 H N -0.747 118.315 119.070 -0.013 0.000 2.546 291 H HA 0.224 4.779 4.556 -0.001 0.000 0.277 291 H C 1.861 177.171 175.328 -0.029 0.000 1.004 291 H CA 0.807 56.845 56.048 -0.016 0.000 1.231 291 H CB -0.269 29.487 29.762 -0.009 0.000 1.382 291 H HN 0.526 nan 8.280 nan 0.000 0.580 292 A N -0.108 122.732 122.820 0.035 0.000 2.345 292 A HA 0.422 4.742 4.320 -0.001 0.000 0.225 292 A C 1.884 179.445 177.584 -0.038 0.000 1.243 292 A CA 0.623 52.649 52.037 -0.018 0.000 0.875 292 A CB -0.104 18.851 19.000 -0.075 0.000 0.929 292 A HN 0.428 nan 8.150 nan 0.000 0.502 293 G N -1.464 107.321 108.800 -0.024 0.000 2.175 293 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.244 293 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.244 293 G C 0.185 175.059 174.900 -0.043 0.000 0.982 293 G CA 0.026 45.108 45.100 -0.030 0.000 0.641 293 G HN 0.762 nan 8.290 nan 0.000 0.527 294 V N 2.830 122.711 119.914 -0.055 0.000 2.555 294 V HA 0.383 4.502 4.120 -0.001 0.000 0.286 294 V C 0.952 177.018 176.094 -0.047 0.000 1.044 294 V CA -0.461 61.806 62.300 -0.055 0.000 1.026 294 V CB 1.232 33.018 31.823 -0.062 0.000 0.981 294 V HN 0.249 nan 8.190 nan 0.000 0.480 295 I N 4.011 124.558 120.570 -0.038 0.000 2.365 295 I HA 0.374 4.543 4.170 -0.001 0.000 0.291 295 I C 0.983 177.084 176.117 -0.026 0.000 1.004 295 I CA 0.059 61.341 61.300 -0.031 0.000 1.311 295 I CB 1.019 39.003 38.000 -0.026 0.000 1.401 295 I HN 0.701 nan 8.210 nan 0.000 0.491 296 G N 3.567 112.353 108.800 -0.024 0.000 2.403 296 G HA2 0.383 4.343 3.960 -0.001 0.000 0.259 296 G HA3 0.383 4.343 3.960 -0.001 0.000 0.259 296 G C 0.705 175.600 174.900 -0.008 0.000 1.244 296 G CA -0.399 44.690 45.100 -0.017 0.000 0.849 296 G HN 0.885 nan 8.290 nan 0.000 0.532 297 G N 0.651 109.448 108.800 -0.005 0.000 3.371 297 G HA2 0.530 4.489 3.960 -0.001 0.000 0.248 297 G HA3 0.530 4.489 3.960 -0.001 0.000 0.248 297 G C 1.165 176.070 174.900 0.009 0.000 1.161 297 G CA 1.021 46.123 45.100 0.003 0.000 0.796 297 G HN 1.668 nan 8.290 nan 0.000 0.539 298 A N 1.671 124.496 122.820 0.007 0.000 5.318 298 A HA -0.305 4.014 4.320 -0.001 0.000 0.329 298 A C 1.469 179.060 177.584 0.011 0.000 1.789 298 A CA 1.903 53.947 52.037 0.011 0.000 0.711 298 A CB -1.286 17.724 19.000 0.016 0.000 1.398 298 A HN 0.822 nan 8.150 nan 0.000 0.392 299 D N -0.435 119.973 120.400 0.014 0.000 2.559 299 D HA 0.422 5.061 4.640 -0.001 0.000 0.234 299 D C 0.453 176.759 176.300 0.009 0.000 1.226 299 D CA 0.001 54.007 54.000 0.010 0.000 0.830 299 D CB -0.563 40.243 40.800 0.010 0.000 1.028 299 D HN 0.601 nan 8.370 nan 0.000 0.492 300 M N 1.213 120.822 119.600 0.015 0.000 2.248 300 M HA 0.115 4.595 4.480 -0.001 0.000 0.337 300 M C 0.851 177.152 176.300 0.001 0.000 1.121 300 M CA 0.144 55.456 55.300 0.019 0.000 1.155 300 M CB 0.930 33.553 32.600 0.037 0.000 1.514 300 M HN 0.035 nan 8.290 nan 0.000 0.452 301 T N -0.749 113.797 114.554 -0.013 0.000 2.788 301 T HA 0.198 4.548 4.350 -0.001 0.000 0.287 301 T C 1.142 175.821 174.700 -0.035 0.000 1.007 301 T CA -1.099 60.976 62.100 -0.043 0.000 1.005 301 T CB 0.811 69.629 68.868 -0.085 0.000 1.012 301 T HN 0.440 nan 8.240 nan 0.000 0.530 302 V N 1.392 121.277 119.914 -0.049 0.000 2.343 302 V HA -0.121 3.998 4.120 -0.001 0.000 0.247 302 V C 2.747 178.824 176.094 -0.028 0.000 1.051 302 V CA 2.042 64.332 62.300 -0.016 0.000 1.036 302 V CB -1.099 30.725 31.823 0.001 0.000 0.654 302 V HN 0.883 nan 8.190 nan 0.000 0.451 303 E N 0.680 120.771 120.200 -0.181 0.000 2.058 303 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 303 E C 2.260 178.815 176.600 -0.076 0.000 0.997 303 E CA 1.620 57.824 56.400 -0.327 0.000 0.801 303 E CB -0.592 28.726 29.700 -0.636 0.000 0.746 303 E HN 0.591 nan 8.360 nan 0.000 0.450 304 A N 0.257 123.064 122.820 -0.022 0.000 1.898 304 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 304 A C 2.356 180.015 177.584 0.126 0.000 1.181 304 A CA 1.954 54.071 52.037 0.132 0.000 0.620 304 A CB -0.942 18.133 19.000 0.125 0.000 0.819 304 A HN 0.265 nan 8.150 nan 0.000 0.442 305 T N 0.484 115.075 114.554 0.061 0.000 2.708 305 T HA -0.105 4.244 4.350 -0.001 0.000 0.266 305 T C 1.866 176.599 174.700 0.054 0.000 1.037 305 T CA 1.255 63.374 62.100 0.033 0.000 1.146 305 T CB -0.318 68.567 68.868 0.028 0.000 0.865 305 T HN 0.295 nan 8.240 nan 0.000 0.435 306 L N 1.961 123.258 121.223 0.124 0.000 2.046 306 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 306 L C 2.627 179.689 176.870 0.319 0.000 1.077 306 L CA 2.560 57.542 54.840 0.236 0.000 0.747 306 L CB -1.549 40.706 42.059 0.327 0.000 0.896 306 L HN 0.472 nan 8.230 nan 0.000 0.432 307 T N -3.074 111.605 114.554 0.208 0.000 2.904 307 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 307 T C 1.949 176.664 174.700 0.025 0.000 1.059 307 T CA 1.180 63.370 62.100 0.151 0.000 1.137 307 T CB -0.268 68.589 68.868 -0.018 0.000 0.879 307 T HN 0.279 nan 8.240 nan 0.000 0.467 308 K N 0.791 121.019 120.400 -0.286 0.000 2.057 308 K HA 0.044 4.363 4.320 -0.001 0.000 0.207 308 K C 2.302 178.761 176.600 -0.234 0.000 1.049 308 K CA 1.017 56.834 56.287 -0.783 0.000 0.931 308 K CB -0.361 31.647 32.500 -0.820 0.000 0.714 308 K HN 0.370 nan 8.250 nan 0.000 0.440 309 L N -0.155 121.025 121.223 -0.072 0.000 2.056 309 L HA -0.183 4.156 4.340 -0.001 0.000 0.207 309 L C 2.274 179.143 176.870 -0.000 0.000 1.078 309 L CA 1.359 56.175 54.840 -0.039 0.000 0.749 309 L CB -0.426 41.621 42.059 -0.021 0.000 0.901 309 L HN 0.295 nan 8.230 nan 0.000 0.433 310 H N -1.795 117.315 119.070 0.066 0.000 2.352 310 H HA -0.255 4.300 4.556 -0.001 0.000 0.299 310 H C 1.932 177.338 175.328 0.130 0.000 1.097 310 H CA 2.414 58.547 56.048 0.141 0.000 1.311 310 H CB -0.245 29.715 29.762 0.331 0.000 1.377 310 H HN 0.339 nan 8.280 nan 0.000 0.504 311 Y N 0.716 121.081 120.300 0.109 0.000 2.089 311 Y HA -0.248 4.301 4.550 -0.001 0.000 0.282 311 Y C 2.068 177.942 175.900 -0.043 0.000 1.139 311 Y CA 1.550 59.668 58.100 0.030 0.000 1.123 311 Y CB -0.389 38.034 38.460 -0.062 0.000 0.980 311 Y HN 0.070 nan 8.280 nan 0.000 0.493 312 L N 0.047 121.047 121.223 -0.371 0.000 2.046 312 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 312 L C 2.454 179.155 176.870 -0.281 0.000 1.077 312 L CA 1.215 55.780 54.840 -0.459 0.000 0.747 312 L CB -0.594 41.308 42.059 -0.261 0.000 0.896 312 L HN 0.352 nan 8.230 nan 0.000 0.432 313 L N -1.074 120.047 121.223 -0.171 0.000 2.201 313 L HA -0.128 4.212 4.340 -0.001 0.000 0.212 313 L C 2.369 179.176 176.870 -0.105 0.000 1.105 313 L CA 0.718 55.481 54.840 -0.128 0.000 0.775 313 L CB -0.306 41.679 42.059 -0.123 0.000 0.913 313 L HN 0.167 nan 8.230 nan 0.000 0.440 314 S N -1.285 114.363 115.700 -0.086 0.000 2.562 314 S HA 0.024 4.493 4.470 -0.001 0.000 0.221 314 S C 0.817 175.379 174.600 -0.064 0.000 0.975 314 S CA 0.240 58.420 58.200 -0.034 0.000 0.918 314 S CB 0.000 63.236 63.200 0.059 0.000 0.772 314 S HN 0.306 nan 8.310 nan 0.000 0.531 315 Q N 1.074 120.780 119.800 -0.157 0.000 2.199 315 Q HA 0.338 4.678 4.340 -0.001 0.000 0.205 315 Q C -0.056 175.882 176.000 -0.103 0.000 1.001 315 Q CA -0.381 55.333 55.803 -0.149 0.000 1.019 315 Q CB 0.245 28.802 28.738 -0.302 0.000 1.132 315 Q HN 0.063 nan 8.270 nan 0.000 0.530 316 E N 1.356 121.512 120.200 -0.073 0.000 2.028 316 E HA 0.297 4.646 4.350 -0.001 0.000 0.275 316 E C -0.706 175.856 176.600 -0.064 0.000 1.171 316 E CA -0.075 56.294 56.400 -0.053 0.000 1.186 316 E CB -0.373 29.311 29.700 -0.025 0.000 1.256 316 E HN 0.292 nan 8.360 nan 0.000 0.474 317 L N 2.066 123.238 121.223 -0.084 0.000 2.381 317 L HA 0.333 4.673 4.340 -0.001 0.000 0.268 317 L C 0.487 177.316 176.870 -0.069 0.000 0.997 317 L CA -1.094 53.696 54.840 -0.083 0.000 0.818 317 L CB 1.956 43.942 42.059 -0.121 0.000 1.310 317 L HN 0.205 nan 8.230 nan 0.000 0.416 318 D N 0.138 120.506 120.400 -0.054 0.000 2.354 318 D HA 0.086 4.726 4.640 -0.001 0.000 0.247 318 D C 0.473 176.744 176.300 -0.049 0.000 1.138 318 D CA -0.445 53.528 54.000 -0.045 0.000 0.958 318 D CB 1.480 42.260 40.800 -0.034 0.000 1.144 318 D HN 0.474 nan 8.370 nan 0.000 0.458 319 T N 0.382 114.909 114.554 -0.044 0.000 2.665 319 T HA -0.227 4.122 4.350 -0.001 0.000 0.268 319 T C 1.541 176.218 174.700 -0.040 0.000 1.035 319 T CA 1.812 63.886 62.100 -0.044 0.000 1.151 319 T CB -0.206 68.639 68.868 -0.038 0.000 0.862 319 T HN 0.496 nan 8.240 nan 0.000 0.438 320 E N 0.533 120.713 120.200 -0.033 0.000 2.150 320 E HA -0.065 4.285 4.350 -0.001 0.000 0.193 320 E C 2.337 178.920 176.600 -0.029 0.000 0.985 320 E CA 1.089 57.473 56.400 -0.027 0.000 0.814 320 E CB -0.532 29.156 29.700 -0.021 0.000 0.752 320 E HN 0.412 nan 8.360 nan 0.000 0.466 321 T N 0.267 114.801 114.554 -0.034 0.000 2.777 321 T HA -0.030 4.319 4.350 -0.001 0.000 0.266 321 T C 1.866 176.539 174.700 -0.045 0.000 1.040 321 T CA 1.095 63.174 62.100 -0.036 0.000 1.141 321 T CB -0.165 68.678 68.868 -0.041 0.000 0.868 321 T HN 0.145 nan 8.240 nan 0.000 0.444 322 I N 0.698 121.233 120.570 -0.058 0.000 2.226 322 I HA -0.170 3.999 4.170 -0.001 0.000 0.245 322 I C 2.777 178.862 176.117 -0.052 0.000 1.100 322 I CA 1.308 62.566 61.300 -0.070 0.000 1.374 322 I CB -0.301 37.650 38.000 -0.081 0.000 1.057 322 I HN 0.117 nan 8.210 nan 0.000 0.413 323 R N 0.635 121.110 120.500 -0.042 0.000 2.096 323 R HA -0.207 4.132 4.340 -0.001 0.000 0.235 323 R C 2.341 178.627 176.300 -0.024 0.000 1.127 323 R CA 1.412 57.493 56.100 -0.033 0.000 0.968 323 R CB -0.264 30.019 30.300 -0.029 0.000 0.861 323 R HN 0.311 nan 8.270 nan 0.000 0.440 324 K N 0.520 120.908 120.400 -0.021 0.000 2.057 324 K HA -0.071 4.248 4.320 -0.001 0.000 0.206 324 K C 2.047 178.643 176.600 -0.006 0.000 1.050 324 K CA 1.269 57.549 56.287 -0.011 0.000 0.935 324 K CB -0.067 32.427 32.500 -0.009 0.000 0.715 324 K HN 0.139 nan 8.250 nan 0.000 0.439 325 A N 1.147 123.961 122.820 -0.011 0.000 1.972 325 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 325 A C 2.066 179.652 177.584 0.003 0.000 1.169 325 A CA 1.348 53.386 52.037 0.001 0.000 0.635 325 A CB -0.402 18.591 19.000 -0.012 0.000 0.810 325 A HN 0.304 nan 8.150 nan 0.000 0.446 326 M N 0.625 120.214 119.600 -0.017 0.000 2.279 326 M HA -0.103 4.377 4.480 -0.001 0.000 0.264 326 M C 2.153 178.453 176.300 0.001 0.000 1.062 326 M CA 1.910 57.198 55.300 -0.020 0.000 1.099 326 M CB -1.244 31.336 32.600 -0.032 0.000 1.394 326 M HN 0.647 nan 8.290 nan 0.000 0.426 327 S N -1.451 114.252 115.700 0.005 0.000 2.575 327 S HA 0.135 4.604 4.470 -0.001 0.000 0.215 327 S C 0.652 175.266 174.600 0.023 0.000 0.966 327 S CA -0.408 57.799 58.200 0.011 0.000 0.911 327 S CB 0.102 63.304 63.200 0.003 0.000 0.780 327 S HN 0.476 nan 8.310 nan 0.000 0.514 328 Q N 1.827 121.647 119.800 0.032 0.000 2.230 328 Q HA 0.357 4.697 4.340 -0.001 0.000 0.248 328 Q C -0.828 175.212 176.000 0.066 0.000 0.915 328 Q CA -0.635 55.194 55.803 0.043 0.000 0.900 328 Q CB 0.682 29.445 28.738 0.043 0.000 1.229 328 Q HN 0.268 nan 8.270 nan 0.000 0.439 329 N N 2.290 121.028 118.700 0.062 0.000 2.555 329 N HA 0.075 4.814 4.740 -0.001 0.000 0.244 329 N C 0.035 175.598 175.510 0.089 0.000 1.114 329 N CA 0.170 53.264 53.050 0.075 0.000 0.963 329 N CB 0.229 38.747 38.487 0.051 0.000 1.276 329 N HN 0.604 nan 8.380 nan 0.000 0.510 330 L N 1.440 122.747 121.223 0.141 0.000 2.209 330 L HA 0.174 4.514 4.340 -0.001 0.000 0.207 330 L C 1.165 178.094 176.870 0.099 0.000 1.094 330 L CA 0.534 55.467 54.840 0.154 0.000 0.790 330 L CB 0.088 42.303 42.059 0.260 0.000 0.932 330 L HN 0.339 nan 8.230 nan 0.000 0.447 331 R N -0.785 119.743 120.500 0.046 0.000 2.544 331 R HA 0.258 4.597 4.340 -0.001 0.000 0.426 331 R C 0.450 176.694 176.300 -0.093 0.000 0.943 331 R CA 0.332 56.378 56.100 -0.090 0.000 1.162 331 R CB 0.799 30.884 30.300 -0.359 0.000 1.588 331 R HN 0.184 nan 8.270 nan 0.000 0.563 332 G N 0.936 109.724 108.800 -0.021 0.000 2.157 332 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.248 332 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.248 332 G C 0.764 175.654 174.900 -0.018 0.000 0.979 332 G CA 0.497 45.588 45.100 -0.014 0.000 0.650 332 G HN 0.425 nan 8.290 nan 0.000 0.529 333 E N 0.082 120.278 120.200 -0.007 0.000 2.427 333 E HA 0.158 4.508 4.350 -0.001 0.000 0.196 333 E C 1.071 177.699 176.600 0.046 0.000 1.028 333 E CA 1.208 57.622 56.400 0.022 0.000 0.864 333 E CB -0.213 29.559 29.700 0.120 0.000 0.813 333 E HN 1.296 nan 8.360 nan 0.000 0.514 334 L N -2.628 118.624 121.223 0.048 0.000 2.415 334 L HA 0.628 4.967 4.340 -0.001 0.000 0.256 334 L C -0.803 176.086 176.870 0.031 0.000 1.010 334 L CA -0.949 53.915 54.840 0.040 0.000 0.826 334 L CB 2.009 44.098 42.059 0.049 0.000 1.405 334 L HN -0.301 nan 8.230 nan 0.000 0.410 335 T N 1.680 116.249 114.554 0.025 0.000 2.738 335 T HA 0.566 4.916 4.350 -0.001 0.000 0.298 335 T C -2.433 172.280 174.700 0.021 0.000 0.962 335 T CA -0.824 61.289 62.100 0.022 0.000 0.972 335 T CB 0.693 69.573 68.868 0.019 0.000 0.928 335 T HN 0.534 nan 8.240 nan 0.000 0.474 336 P HA 0.151 nan 4.420 nan 0.000 0.270 336 P C 0.233 177.543 177.300 0.016 0.000 1.223 336 P CA -0.442 62.670 63.100 0.020 0.000 0.785 336 P CB 0.578 32.290 31.700 0.020 0.000 0.923 337 D N 0.000 120.409 120.400 0.014 0.000 6.856 337 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 337 D CA 0.000 54.007 54.000 0.012 0.000 0.868 337 D CB 0.000 40.806 40.800 0.011 0.000 0.688 337 D HN 0.000 nan 8.370 nan 0.000 0.683