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 3nkd_1_A DATA FIRST_RESID 13 DATA SEQUENCE DRVSMIFLQY GQIDVIDGAF VLIDKTGIRT HIPVGSVACI MLEPGTRVSH DATA SEQUENCE AAVRLAAQVG TLLVWVGEAG VRVYASGQPG GARSDKLLYQ AKLALDEDLR DATA SEQUENCE LKVVRKMFEL RFGEPAPARR SVEQLRGIEG SRVRATYALL AKQYGVTWNG DATA SEQUENCE RRXXXXXXEK GDTINQcISA ATSCLYGVTE AAILAAGYAP AIGFVHTGKP DATA SEQUENCE LSFVYDIADI IKFDTVVPKA FEIARRNPGE PDREVRLAcR DIFRSSKTLA DATA SEQUENCE KLIPLIEDVL AAGEIQPP 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.286 176.300 -0.024 0.000 2.045 13 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 13 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 14 R N 0.506 120.986 120.500 -0.033 0.000 2.421 14 R HA 0.444 4.787 4.340 0.005 0.000 0.305 14 R C 1.257 177.536 176.300 -0.035 0.000 1.039 14 R CA 0.745 56.822 56.100 -0.038 0.000 1.003 14 R CB 1.404 31.673 30.300 -0.052 0.000 0.959 14 R HN 0.647 nan 8.270 nan 0.000 0.427 15 V N -1.236 118.661 119.914 -0.029 0.000 3.612 15 V HA 0.181 4.304 4.120 0.005 0.000 0.268 15 V C 0.405 176.480 176.094 -0.032 0.000 1.365 15 V CA -0.212 62.074 62.300 -0.024 0.000 1.044 15 V CB 0.811 32.628 31.823 -0.009 0.000 0.820 15 V HN 0.456 nan 8.190 nan 0.000 0.444 16 S N 2.612 118.290 115.700 -0.036 0.000 2.560 16 S HA 0.593 5.067 4.470 0.005 0.000 0.284 16 S C -0.232 174.328 174.600 -0.067 0.000 1.327 16 S CA 0.349 58.524 58.200 -0.040 0.000 1.055 16 S CB 0.372 63.551 63.200 -0.036 0.000 0.868 16 S HN 0.532 nan 8.310 nan 0.000 0.506 17 M N 3.279 122.831 119.600 -0.080 0.000 2.464 17 M HA 0.612 5.095 4.480 0.005 0.000 0.308 17 M C -0.580 175.635 176.300 -0.142 0.000 1.127 17 M CA -0.543 54.674 55.300 -0.139 0.000 0.913 17 M CB 1.664 34.157 32.600 -0.179 0.000 1.689 17 M HN 0.649 nan 8.290 nan 0.000 0.445 18 I N -1.896 118.572 120.570 -0.170 0.000 2.828 18 I HA 0.725 4.899 4.170 0.005 0.000 0.302 18 I C -1.555 174.464 176.117 -0.164 0.000 1.101 18 I CA -0.812 60.431 61.300 -0.095 0.000 1.031 18 I CB 2.034 40.022 38.000 -0.020 0.000 1.231 18 I HN 0.460 nan 8.210 nan 0.000 0.427 19 F N 3.517 123.464 119.950 -0.007 0.000 2.432 19 F HA 0.730 5.260 4.527 0.005 0.000 0.329 19 F C -0.235 175.558 175.800 -0.012 0.000 1.076 19 F CA -0.579 57.412 58.000 -0.016 0.000 1.018 19 F CB 1.828 40.831 39.000 0.004 0.000 1.201 19 F HN 0.235 nan 8.300 nan 0.000 0.489 20 L N 2.263 123.595 121.223 0.181 0.000 2.431 20 L HA 0.516 4.859 4.340 0.005 0.000 0.266 20 L C -1.048 175.857 176.870 0.058 0.000 0.978 20 L CA -0.723 54.174 54.840 0.094 0.000 0.822 20 L CB 2.298 44.382 42.059 0.041 0.000 1.310 20 L HN 0.669 nan 8.230 nan 0.000 0.409 21 Q N 1.654 121.481 119.800 0.045 0.000 2.456 21 Q HA 0.451 4.794 4.340 0.005 0.000 0.284 21 Q C -1.321 174.702 176.000 0.037 0.000 1.061 21 Q CA -1.004 54.778 55.803 -0.035 0.000 0.799 21 Q CB 1.776 30.525 28.738 0.019 0.000 1.445 21 Q HN 0.435 nan 8.270 nan 0.000 0.411 22 Y N -0.150 120.169 120.300 0.033 0.000 2.984 22 Y HA -0.028 4.525 4.550 0.005 0.000 0.193 22 Y C 0.357 176.266 175.900 0.014 0.000 1.413 22 Y CA 1.578 59.691 58.100 0.022 0.000 0.832 22 Y CB -1.476 36.992 38.460 0.015 0.000 1.314 22 Y HN 1.005 nan 8.280 nan 0.000 0.386 23 G N 0.328 109.181 108.800 0.089 0.000 2.356 23 G HA2 0.556 4.519 3.960 0.005 0.000 0.294 23 G HA3 0.556 4.519 3.960 0.005 0.000 0.294 23 G C -1.694 173.213 174.900 0.012 0.000 1.423 23 G CA -1.315 43.815 45.100 0.050 0.000 0.806 23 G HN 0.066 nan 8.290 nan 0.000 0.527 24 Q N -0.470 119.323 119.800 -0.011 0.000 2.282 24 Q HA 0.721 5.064 4.340 0.005 0.000 0.260 24 Q C -0.299 175.648 176.000 -0.087 0.000 0.964 24 Q CA -0.264 55.518 55.803 -0.035 0.000 0.880 24 Q CB 2.534 31.251 28.738 -0.035 0.000 1.286 24 Q HN 0.494 nan 8.270 nan 0.000 0.445 25 I N 1.621 122.119 120.570 -0.121 0.000 2.404 25 I HA 0.537 4.710 4.170 0.005 0.000 0.293 25 I C -0.721 175.218 176.117 -0.297 0.000 0.992 25 I CA -0.553 60.594 61.300 -0.255 0.000 1.149 25 I CB 1.676 39.526 38.000 -0.251 0.000 1.315 25 I HN 0.571 nan 8.210 nan 0.000 0.446 26 D N 3.970 124.121 120.400 -0.415 0.000 2.692 26 D HA 0.392 5.035 4.640 0.005 0.000 0.290 26 D C -1.643 174.468 176.300 -0.314 0.000 1.281 26 D CA -0.229 53.598 54.000 -0.289 0.000 0.804 26 D CB 2.486 43.197 40.800 -0.149 0.000 1.331 26 D HN 0.088 nan 8.370 nan 0.000 0.432 27 V N 2.054 121.879 119.914 -0.149 0.000 2.313 27 V HA 0.528 4.651 4.120 0.005 0.000 0.278 27 V C -0.116 175.958 176.094 -0.033 0.000 1.017 27 V CA -0.488 61.779 62.300 -0.055 0.000 0.823 27 V CB 0.810 32.653 31.823 0.033 0.000 1.010 27 V HN 0.367 nan 8.190 nan 0.000 0.443 28 I N 3.744 124.291 120.570 -0.038 0.000 2.418 28 I HA 0.492 4.665 4.170 0.005 0.000 0.287 28 I C -0.234 175.884 176.117 0.002 0.000 1.008 28 I CA -0.533 60.752 61.300 -0.025 0.000 1.104 28 I CB 1.818 39.789 38.000 -0.047 0.000 1.264 28 I HN 0.537 nan 8.210 nan 0.000 0.438 29 D N 5.111 125.519 120.400 0.014 0.000 2.800 29 D HA -0.178 4.465 4.640 0.005 0.000 0.232 29 D C 1.103 177.431 176.300 0.047 0.000 1.137 29 D CA 1.627 55.644 54.000 0.029 0.000 0.718 29 D CB -1.071 39.748 40.800 0.032 0.000 1.084 29 D HN 1.166 nan 8.370 nan 0.000 0.432 30 G N -1.412 107.417 108.800 0.048 0.000 2.225 30 G HA2 -0.113 3.850 3.960 0.005 0.000 0.254 30 G HA3 -0.113 3.850 3.960 0.005 0.000 0.254 30 G C 0.412 175.370 174.900 0.096 0.000 0.988 30 G CA 0.632 45.772 45.100 0.066 0.000 0.625 30 G HN 1.327 nan 8.290 nan 0.000 0.527 31 A N -0.224 122.658 122.820 0.102 0.000 2.317 31 A HA 0.742 5.065 4.320 0.005 0.000 0.327 31 A C -0.553 177.104 177.584 0.121 0.000 1.178 31 A CA -0.545 51.586 52.037 0.157 0.000 0.817 31 A CB 0.963 20.086 19.000 0.204 0.000 1.189 31 A HN 1.195 nan 8.150 nan 0.000 0.489 32 F N 4.006 123.972 119.950 0.027 0.000 2.413 32 F HA 0.484 5.014 4.527 0.005 0.000 0.359 32 F C 0.133 175.906 175.800 -0.046 0.000 1.122 32 F CA 0.012 58.009 58.000 -0.005 0.000 1.160 32 F CB 0.810 39.815 39.000 0.009 0.000 1.146 32 F HN 0.538 nan 8.300 nan 0.000 0.514 33 V N 4.977 124.742 119.914 -0.247 0.000 3.007 33 V HA 0.681 4.804 4.120 0.005 0.000 0.311 33 V C -1.715 174.237 176.094 -0.236 0.000 1.120 33 V CA -1.197 60.974 62.300 -0.214 0.000 0.980 33 V CB 1.661 33.314 31.823 -0.284 0.000 1.033 33 V HN 0.739 nan 8.190 nan 0.000 0.429 34 L N 3.556 124.703 121.223 -0.127 0.000 2.307 34 L HA 0.714 5.058 4.340 0.005 0.000 0.284 34 L C -0.633 176.194 176.870 -0.071 0.000 1.023 34 L CA -0.250 54.538 54.840 -0.088 0.000 0.810 34 L CB 1.183 43.230 42.059 -0.020 0.000 1.231 34 L HN 0.697 nan 8.230 nan 0.000 0.423 35 I N 4.660 125.194 120.570 -0.060 0.000 2.354 35 I HA 0.313 4.486 4.170 0.005 0.000 0.286 35 I C -0.573 175.540 176.117 -0.007 0.000 1.007 35 I CA -0.800 60.478 61.300 -0.036 0.000 1.167 35 I CB 1.096 39.073 38.000 -0.039 0.000 1.320 35 I HN 0.667 nan 8.210 nan 0.000 0.458 36 D N 5.538 125.943 120.400 0.009 0.000 2.506 36 D HA 0.133 4.776 4.640 0.005 0.000 0.272 36 D C 1.090 177.413 176.300 0.037 0.000 1.214 36 D CA -0.774 53.247 54.000 0.034 0.000 1.067 36 D CB 0.696 41.520 40.800 0.039 0.000 1.117 36 D HN 0.547 nan 8.370 nan 0.000 0.578 37 K N -1.645 118.787 120.400 0.052 0.000 2.360 37 K HA -0.122 4.201 4.320 0.005 0.000 0.201 37 K C 1.308 177.916 176.600 0.013 0.000 1.046 37 K CA 1.136 57.446 56.287 0.039 0.000 0.945 37 K CB -0.310 32.205 32.500 0.025 0.000 0.750 37 K HN 0.323 nan 8.250 nan 0.000 0.464 38 T N -0.696 113.865 114.554 0.011 0.000 3.051 38 T HA 0.166 4.519 4.350 0.005 0.000 0.255 38 T C 1.061 175.764 174.700 0.004 0.000 1.085 38 T CA 0.888 62.991 62.100 0.004 0.000 1.109 38 T CB 0.080 68.951 68.868 0.004 0.000 0.921 38 T HN 0.661 nan 8.240 nan 0.000 0.488 39 G N 1.040 109.844 108.800 0.006 0.000 2.184 39 G HA2 -0.154 3.809 3.960 0.005 0.000 0.206 39 G HA3 -0.154 3.809 3.960 0.005 0.000 0.206 39 G C 0.088 174.988 174.900 -0.001 0.000 0.995 39 G CA -0.231 44.870 45.100 0.001 0.000 0.651 39 G HN 0.524 nan 8.290 nan 0.000 0.511 40 I N 0.890 121.462 120.570 0.003 0.000 2.575 40 I HA 0.389 4.562 4.170 0.005 0.000 0.285 40 I C 0.970 177.083 176.117 -0.006 0.000 1.085 40 I CA -0.415 60.887 61.300 0.004 0.000 1.403 40 I CB 1.049 39.056 38.000 0.013 0.000 1.409 40 I HN 0.118 nan 8.210 nan 0.000 0.557 41 R N 4.237 124.729 120.500 -0.013 0.000 2.295 41 R HA 0.457 4.800 4.340 0.005 0.000 0.324 41 R C -0.825 175.448 176.300 -0.044 0.000 0.968 41 R CA -0.385 55.685 56.100 -0.050 0.000 0.837 41 R CB 1.130 31.389 30.300 -0.069 0.000 1.133 41 R HN 0.806 nan 8.270 nan 0.000 0.450 42 T N 0.695 115.215 114.554 -0.056 0.000 2.841 42 T HA 0.325 4.678 4.350 0.005 0.000 0.283 42 T C -0.367 174.301 174.700 -0.054 0.000 1.000 42 T CA -0.869 61.232 62.100 0.002 0.000 0.977 42 T CB 1.266 70.164 68.868 0.049 0.000 0.979 42 T HN 0.539 nan 8.240 nan 0.000 0.446 43 H N 3.052 122.156 119.070 0.056 0.000 2.767 43 H HA 0.270 4.829 4.556 0.005 0.000 0.316 43 H C -0.133 175.258 175.328 0.105 0.000 1.059 43 H CA -0.328 55.770 56.048 0.083 0.000 1.461 43 H CB 0.772 30.573 29.762 0.064 0.000 1.475 43 H HN 0.440 nan 8.280 nan 0.000 0.531 44 I N 6.328 127.055 120.570 0.261 0.000 2.362 44 I HA 0.126 4.299 4.170 0.005 0.000 0.289 44 I C -1.938 174.264 176.117 0.141 0.000 0.994 44 I CA -2.758 58.676 61.300 0.224 0.000 1.158 44 I CB 1.546 39.752 38.000 0.343 0.000 1.315 44 I HN 0.363 nan 8.210 nan 0.000 0.451 45 P HA 0.058 nan 4.420 nan 0.000 0.230 45 P C 0.992 178.218 177.300 -0.123 0.000 1.791 45 P CA 0.105 63.193 63.100 -0.020 0.000 1.020 45 P CB 0.792 32.489 31.700 -0.005 0.000 1.977 46 V N 3.274 123.024 119.914 -0.274 0.000 2.343 46 V HA -0.139 3.985 4.120 0.005 0.000 0.247 46 V C 2.228 178.154 176.094 -0.281 0.000 1.051 46 V CA 2.740 64.774 62.300 -0.443 0.000 1.036 46 V CB -1.188 30.004 31.823 -1.052 0.000 0.654 46 V HN 0.426 nan 8.190 nan 0.000 0.451 47 G N -1.434 107.236 108.800 -0.215 0.000 2.559 47 G HA2 -0.118 3.845 3.960 0.005 0.000 0.216 47 G HA3 -0.118 3.845 3.960 0.005 0.000 0.216 47 G C 1.503 176.341 174.900 -0.103 0.000 1.126 47 G CA 0.931 45.946 45.100 -0.141 0.000 0.778 47 G HN 0.567 nan 8.290 nan 0.000 0.543 48 S N -0.950 114.691 115.700 -0.098 0.000 2.539 48 S HA 0.278 4.751 4.470 0.005 0.000 0.221 48 S C 0.543 175.101 174.600 -0.069 0.000 0.987 48 S CA 0.058 58.216 58.200 -0.069 0.000 0.929 48 S CB 0.572 63.741 63.200 -0.051 0.000 0.832 48 S HN 0.385 nan 8.310 nan 0.000 0.492 49 V N -1.436 118.424 119.914 -0.090 0.000 3.019 49 V HA 0.932 5.055 4.120 0.005 0.000 0.317 49 V C 0.753 176.790 176.094 -0.097 0.000 1.094 49 V CA -0.572 61.676 62.300 -0.087 0.000 1.000 49 V CB 1.314 33.081 31.823 -0.094 0.000 1.060 49 V HN 0.008 nan 8.190 nan 0.000 0.443 50 A N 0.924 123.690 122.820 -0.090 0.000 2.030 50 A HA 0.422 4.745 4.320 0.005 0.000 0.215 50 A C 1.000 178.518 177.584 -0.109 0.000 1.164 50 A CA 1.081 53.063 52.037 -0.091 0.000 0.697 50 A CB -0.328 18.626 19.000 -0.076 0.000 0.827 50 A HN 1.431 nan 8.150 nan 0.000 0.457 51 C N -0.607 118.618 119.300 -0.125 0.000 2.985 51 C HA 0.646 5.109 4.460 0.005 0.000 0.332 51 C C -1.551 173.335 174.990 -0.174 0.000 1.164 51 C CA -0.980 57.948 59.018 -0.150 0.000 1.347 51 C CB 0.558 28.205 27.740 -0.155 0.000 1.764 51 C HN 0.371 nan 8.230 nan 0.000 0.489 52 I N 5.528 125.983 120.570 -0.191 0.000 2.362 52 I HA 0.400 4.573 4.170 0.005 0.000 0.289 52 I C -0.166 175.797 176.117 -0.255 0.000 0.994 52 I CA -0.280 60.904 61.300 -0.193 0.000 1.158 52 I CB 1.667 39.580 38.000 -0.146 0.000 1.315 52 I HN 0.578 nan 8.210 nan 0.000 0.451 53 M N 7.332 126.767 119.600 -0.275 0.000 2.088 53 M HA 0.411 4.895 4.480 0.005 0.000 0.346 53 M C -0.887 175.337 176.300 -0.127 0.000 1.111 53 M CA -0.471 54.675 55.300 -0.258 0.000 1.017 53 M CB 1.046 33.389 32.600 -0.429 0.000 1.568 53 M HN 0.348 nan 8.290 nan 0.000 0.445 54 L N 4.116 125.209 121.223 -0.217 0.000 2.261 54 L HA 0.328 4.671 4.340 0.005 0.000 0.289 54 L C 0.297 177.161 176.870 -0.009 0.000 1.059 54 L CA -0.284 54.443 54.840 -0.188 0.000 0.816 54 L CB 0.375 42.121 42.059 -0.523 0.000 1.191 54 L HN 0.662 nan 8.230 nan 0.000 0.431 55 E N 4.180 124.400 120.200 0.034 0.000 2.322 55 E HA 0.338 4.691 4.350 0.005 0.000 0.257 55 E C -2.276 174.274 176.600 -0.084 0.000 1.155 55 E CA -1.952 54.467 56.400 0.031 0.000 0.936 55 E CB 0.454 30.151 29.700 -0.005 0.000 1.130 55 E HN 0.316 nan 8.360 nan 0.000 0.465 56 P HA -0.016 nan 4.420 nan 0.000 0.267 56 P C 0.258 177.198 177.300 -0.599 0.000 1.200 56 P CA 0.853 63.812 63.100 -0.237 0.000 0.772 56 P CB 0.307 31.931 31.700 -0.127 0.000 0.855 57 G N 0.599 109.216 108.800 -0.305 0.000 2.148 57 G HA2 -0.204 3.760 3.960 0.005 0.000 0.254 57 G HA3 -0.204 3.760 3.960 0.005 0.000 0.254 57 G C 0.201 175.028 174.900 -0.123 0.000 0.981 57 G CA 0.334 45.304 45.100 -0.217 0.000 0.670 57 G HN 0.810 nan 8.290 nan 0.000 0.528 58 T N -1.663 112.841 114.554 -0.084 0.000 2.882 58 T HA 0.741 5.094 4.350 0.005 0.000 0.287 58 T C 0.039 174.772 174.700 0.056 0.000 0.992 58 T CA -0.595 61.500 62.100 -0.008 0.000 1.076 58 T CB 2.236 71.101 68.868 -0.005 0.000 0.961 58 T HN 0.422 nan 8.240 nan 0.000 0.490 59 R N 1.433 121.961 120.500 0.046 0.000 2.513 59 R HA 0.621 4.964 4.340 0.005 0.000 0.301 59 R C -1.409 174.920 176.300 0.047 0.000 0.968 59 R CA -0.852 55.283 56.100 0.058 0.000 0.872 59 R CB 2.353 32.673 30.300 0.032 0.000 1.177 59 R HN 0.534 nan 8.270 nan 0.000 0.444 60 V N 2.168 122.135 119.914 0.088 0.000 2.495 60 V HA 0.303 4.426 4.120 0.005 0.000 0.298 60 V C 0.355 176.485 176.094 0.061 0.000 1.031 60 V CA -0.862 61.477 62.300 0.066 0.000 0.871 60 V CB 1.697 33.608 31.823 0.147 0.000 0.988 60 V HN 0.930 nan 8.190 nan 0.000 0.432 61 S N 2.912 118.623 115.700 0.019 0.000 2.603 61 S HA 0.182 4.655 4.470 0.005 0.000 0.268 61 S C 1.118 175.774 174.600 0.093 0.000 1.317 61 S CA -0.150 58.079 58.200 0.048 0.000 1.012 61 S CB 0.647 63.855 63.200 0.012 0.000 0.926 61 S HN 0.833 nan 8.310 nan 0.000 0.539 62 H N 1.864 120.952 119.070 0.030 0.000 2.387 62 H HA -0.113 4.446 4.556 0.005 0.000 0.299 62 H C 2.073 177.431 175.328 0.049 0.000 1.099 62 H CA 2.099 58.173 56.048 0.043 0.000 1.315 62 H CB -0.598 29.182 29.762 0.029 0.000 1.380 62 H HN 0.819 nan 8.280 nan 0.000 0.513 63 A N 0.740 123.682 122.820 0.203 0.000 1.968 63 A HA 0.038 4.361 4.320 0.005 0.000 0.217 63 A C 2.722 180.376 177.584 0.116 0.000 1.169 63 A CA 1.334 53.463 52.037 0.153 0.000 0.638 63 A CB -0.799 18.264 19.000 0.106 0.000 0.812 63 A HN 0.536 nan 8.150 nan 0.000 0.446 64 A N -0.245 122.619 122.820 0.073 0.000 1.858 64 A HA -0.031 4.292 4.320 0.005 0.000 0.216 64 A C 2.196 179.935 177.584 0.259 0.000 1.190 64 A CA 1.822 53.935 52.037 0.127 0.000 0.617 64 A CB -1.094 17.816 19.000 -0.151 0.000 0.827 64 A HN 0.413 nan 8.150 nan 0.000 0.443 65 V N 0.458 120.444 119.914 0.120 0.000 2.324 65 V HA -0.324 3.799 4.120 0.005 0.000 0.250 65 V C 2.700 178.813 176.094 0.032 0.000 1.060 65 V CA 2.525 64.867 62.300 0.071 0.000 1.042 65 V CB -0.912 30.910 31.823 -0.001 0.000 0.650 65 V HN 0.714 nan 8.190 nan 0.000 0.450 66 R N -0.406 120.097 120.500 0.004 0.000 2.075 66 R HA -0.150 4.193 4.340 0.005 0.000 0.232 66 R C 2.278 178.607 176.300 0.048 0.000 1.126 66 R CA 1.565 57.672 56.100 0.011 0.000 0.963 66 R CB -0.318 30.011 30.300 0.048 0.000 0.858 66 R HN 0.419 nan 8.270 nan 0.000 0.435 67 L N 0.921 122.202 121.223 0.097 0.000 2.056 67 L HA 0.017 4.360 4.340 0.005 0.000 0.207 67 L C 2.277 179.145 176.870 -0.004 0.000 1.078 67 L CA 2.057 56.945 54.840 0.080 0.000 0.749 67 L CB -0.974 41.199 42.059 0.189 0.000 0.901 67 L HN 0.281 nan 8.230 nan 0.000 0.433 68 A N -0.605 122.220 122.820 0.009 0.000 1.902 68 A HA -0.094 4.229 4.320 0.005 0.000 0.217 68 A C 2.443 179.988 177.584 -0.064 0.000 1.181 68 A CA 1.808 53.788 52.037 -0.094 0.000 0.623 68 A CB -1.020 17.949 19.000 -0.050 0.000 0.818 68 A HN 0.524 nan 8.150 nan 0.000 0.443 69 A N -0.977 121.830 122.820 -0.022 0.000 1.898 69 A HA -0.202 4.121 4.320 0.005 0.000 0.216 69 A C 2.116 179.685 177.584 -0.024 0.000 1.181 69 A CA 1.661 53.686 52.037 -0.020 0.000 0.620 69 A CB -0.577 18.419 19.000 -0.008 0.000 0.819 69 A HN 0.623 nan 8.150 nan 0.000 0.442 70 Q N -0.514 119.275 119.800 -0.018 0.000 2.135 70 Q HA -0.145 4.198 4.340 0.005 0.000 0.204 70 Q C 1.868 177.847 176.000 -0.035 0.000 0.981 70 Q CA 2.083 57.875 55.803 -0.018 0.000 0.856 70 Q CB -0.279 28.456 28.738 -0.005 0.000 0.902 70 Q HN 0.751 nan 8.270 nan 0.000 0.425 71 V N -4.446 115.434 119.914 -0.057 0.000 3.647 71 V HA 0.401 4.524 4.120 0.005 0.000 0.279 71 V C 0.937 176.986 176.094 -0.075 0.000 1.314 71 V CA 0.542 62.799 62.300 -0.072 0.000 1.125 71 V CB -0.090 31.672 31.823 -0.102 0.000 0.907 71 V HN 0.362 nan 8.190 nan 0.000 0.434 72 G N 0.478 109.238 108.800 -0.066 0.000 2.176 72 G HA2 -0.231 3.732 3.960 0.005 0.000 0.252 72 G HA3 -0.231 3.732 3.960 0.005 0.000 0.252 72 G C 0.106 174.959 174.900 -0.079 0.000 1.024 72 G CA 0.429 45.491 45.100 -0.063 0.000 0.755 72 G HN 0.674 nan 8.290 nan 0.000 0.507 73 T N 0.574 115.069 114.554 -0.098 0.000 2.837 73 T HA 0.542 4.895 4.350 0.005 0.000 0.285 73 T C 0.320 174.958 174.700 -0.104 0.000 0.984 73 T CA -0.394 61.636 62.100 -0.116 0.000 1.049 73 T CB 1.948 70.718 68.868 -0.163 0.000 0.947 73 T HN 0.545 nan 8.240 nan 0.000 0.472 74 L N 4.467 125.628 121.223 -0.103 0.000 2.371 74 L HA 0.497 4.840 4.340 0.005 0.000 0.272 74 L C -0.982 175.806 176.870 -0.137 0.000 1.124 74 L CA -0.086 54.699 54.840 -0.093 0.000 0.816 74 L CB 0.216 42.225 42.059 -0.083 0.000 1.129 74 L HN 0.544 nan 8.230 nan 0.000 0.448 75 L N 5.757 126.891 121.223 -0.148 0.000 2.313 75 L HA 0.609 4.952 4.340 0.005 0.000 0.283 75 L C -0.863 175.817 176.870 -0.317 0.000 1.013 75 L CA -0.829 53.806 54.840 -0.342 0.000 0.816 75 L CB 1.735 43.496 42.059 -0.496 0.000 1.236 75 L HN 0.318 nan 8.230 nan 0.000 0.419 76 V N 1.492 121.185 119.914 -0.369 0.000 2.540 76 V HA 0.398 4.521 4.120 0.005 0.000 0.302 76 V C -0.738 175.251 176.094 -0.175 0.000 1.035 76 V CA -0.574 61.642 62.300 -0.140 0.000 0.873 76 V CB 2.310 34.083 31.823 -0.084 0.000 0.992 76 V HN 0.628 nan 8.190 nan 0.000 0.428 77 W N 4.943 126.275 121.300 0.052 0.000 2.335 77 W HA 0.660 5.323 4.660 0.005 0.000 0.307 77 W C -0.280 176.335 176.519 0.160 0.000 1.117 77 W CA -0.397 57.010 57.345 0.103 0.000 1.228 77 W CB 1.881 31.406 29.460 0.109 0.000 1.240 77 W HN 0.545 nan 8.180 nan 0.000 0.468 78 V N 0.664 120.772 119.914 0.322 0.000 3.141 78 V HA 0.919 5.042 4.120 0.005 0.000 0.312 78 V C 0.264 176.531 176.094 0.289 0.000 1.157 78 V CA -0.993 61.429 62.300 0.204 0.000 1.041 78 V CB 0.899 32.802 31.823 0.135 0.000 1.071 78 V HN 0.535 nan 8.190 nan 0.000 0.441 79 G N -0.012 108.862 108.800 0.123 0.000 2.651 79 G HA2 0.343 4.306 3.960 0.005 0.000 0.260 79 G HA3 0.343 4.306 3.960 0.005 0.000 0.260 79 G C -0.076 174.899 174.900 0.125 0.000 1.216 79 G CA -0.318 44.903 45.100 0.202 0.000 0.913 79 G HN 1.156 nan 8.290 nan 0.000 0.535 80 E N -0.195 120.062 120.200 0.096 0.000 2.558 80 E HA 0.222 4.575 4.350 0.005 0.000 0.255 80 E C 1.149 177.724 176.600 -0.042 0.000 0.968 80 E CA 0.665 57.082 56.400 0.029 0.000 0.939 80 E CB -0.029 29.703 29.700 0.053 0.000 0.921 80 E HN 1.196 nan 8.360 nan 0.000 0.477 81 A N 3.566 126.263 122.820 -0.206 0.000 2.829 81 A HA -0.256 4.067 4.320 0.005 0.000 0.267 81 A C 1.226 178.752 177.584 -0.095 0.000 1.370 81 A CA 1.565 53.352 52.037 -0.416 0.000 0.900 81 A CB -2.343 16.518 19.000 -0.232 0.000 1.044 81 A HN 1.741 nan 8.150 nan 0.000 0.691 82 G N -3.664 105.233 108.800 0.161 0.000 2.141 82 G HA2 -0.087 3.876 3.960 0.005 0.000 0.231 82 G HA3 -0.087 3.876 3.960 0.005 0.000 0.231 82 G C 1.418 176.347 174.900 0.047 0.000 0.984 82 G CA 1.044 46.288 45.100 0.241 0.000 0.660 82 G HN 1.915 nan 8.290 nan 0.000 0.525 83 V N -1.168 118.755 119.914 0.015 0.000 2.380 83 V HA 0.058 4.181 4.120 0.005 0.000 0.251 83 V C 1.332 177.388 176.094 -0.063 0.000 1.063 83 V CA 2.449 64.736 62.300 -0.022 0.000 1.055 83 V CB -0.977 30.838 31.823 -0.012 0.000 0.657 83 V HN 1.187 nan 8.190 nan 0.000 0.455 84 R N -1.553 118.868 120.500 -0.132 0.000 2.716 84 R HA 0.709 5.052 4.340 0.005 0.000 0.271 84 R C -1.996 174.114 176.300 -0.316 0.000 1.028 84 R CA -0.911 55.056 56.100 -0.223 0.000 0.883 84 R CB 1.953 32.073 30.300 -0.300 0.000 1.250 84 R HN -0.098 nan 8.270 nan 0.000 0.465 85 V N 2.320 122.080 119.914 -0.258 0.000 2.394 85 V HA 0.280 4.403 4.120 0.005 0.000 0.282 85 V C -0.480 175.512 176.094 -0.170 0.000 1.031 85 V CA -0.300 61.906 62.300 -0.156 0.000 0.881 85 V CB 1.076 32.867 31.823 -0.053 0.000 0.982 85 V HN 0.742 nan 8.190 nan 0.000 0.451 86 Y N 2.870 123.233 120.300 0.105 0.000 2.535 86 Y HA 0.680 5.234 4.550 0.005 0.000 0.266 86 Y C 0.939 176.883 175.900 0.073 0.000 1.088 86 Y CA 0.561 58.708 58.100 0.078 0.000 1.285 86 Y CB 0.579 39.085 38.460 0.077 0.000 1.166 86 Y HN 0.689 nan 8.280 nan 0.000 0.525 87 A N -1.078 121.919 122.820 0.294 0.000 2.608 87 A HA 0.665 4.988 4.320 0.005 0.000 0.292 87 A C -1.174 176.609 177.584 0.330 0.000 1.066 87 A CA -0.425 51.742 52.037 0.216 0.000 0.676 87 A CB 1.227 20.257 19.000 0.050 0.000 1.277 87 A HN -0.151 nan 8.150 nan 0.000 0.413 88 S N -0.709 115.145 115.700 0.257 0.000 2.564 88 S HA 0.706 5.179 4.470 0.005 0.000 0.274 88 S C 0.270 175.027 174.600 0.261 0.000 1.124 88 S CA 0.174 58.537 58.200 0.270 0.000 0.869 88 S CB 1.414 64.692 63.200 0.131 0.000 1.105 88 S HN 2.083 nan 8.310 nan 0.000 0.472 89 G N 1.598 110.565 108.800 0.279 0.000 2.594 89 G HA2 0.389 4.352 3.960 0.005 0.000 0.243 89 G HA3 0.389 4.352 3.960 0.005 0.000 0.243 89 G C -0.527 174.430 174.900 0.094 0.000 1.229 89 G CA -0.022 45.197 45.100 0.198 0.000 0.843 89 G HN 0.835 nan 8.290 nan 0.000 0.578 90 Q N -0.882 118.959 119.800 0.067 0.000 2.439 90 Q HA -0.136 4.207 4.340 0.005 0.000 0.361 90 Q C -2.126 173.892 176.000 0.030 0.000 1.408 90 Q CA 0.722 56.545 55.803 0.034 0.000 1.052 90 Q CB -1.710 27.037 28.738 0.015 0.000 1.233 90 Q HN 0.486 nan 8.270 nan 0.000 0.347 91 P HA 0.192 nan 4.420 nan 0.000 0.268 91 P C 1.160 178.472 177.300 0.019 0.000 1.205 91 P CA 1.262 64.380 63.100 0.030 0.000 0.771 91 P CB 0.827 32.543 31.700 0.026 0.000 0.858 92 G N 1.038 109.850 108.800 0.020 0.000 2.234 92 G HA2 0.027 3.990 3.960 0.005 0.000 0.260 92 G HA3 0.027 3.990 3.960 0.005 0.000 0.260 92 G C 0.424 175.333 174.900 0.015 0.000 0.987 92 G CA 0.390 45.500 45.100 0.017 0.000 0.625 92 G HN 1.167 nan 8.290 nan 0.000 0.532 93 G N -1.815 106.990 108.800 0.009 0.000 2.742 93 G HA2 0.482 4.445 3.960 0.005 0.000 0.686 93 G HA3 0.482 4.445 3.960 0.005 0.000 0.686 93 G C 0.585 175.477 174.900 -0.012 0.000 1.220 93 G CA 0.768 45.864 45.100 -0.007 0.000 0.783 93 G HN 1.808 nan 8.290 nan 0.000 0.646 94 A N 1.736 124.540 122.820 -0.026 0.000 1.970 94 A HA 0.353 4.677 4.320 0.005 0.000 0.216 94 A C 1.421 178.989 177.584 -0.025 0.000 1.170 94 A CA 1.369 53.392 52.037 -0.023 0.000 0.645 94 A CB 0.075 19.057 19.000 -0.030 0.000 0.816 94 A HN 0.689 nan 8.150 nan 0.000 0.447 95 R N 0.026 120.504 120.500 -0.037 0.000 2.360 95 R HA 0.283 4.626 4.340 0.005 0.000 0.318 95 R C 1.072 177.364 176.300 -0.012 0.000 0.950 95 R CA 0.442 56.523 56.100 -0.032 0.000 0.837 95 R CB 1.409 31.676 30.300 -0.054 0.000 1.165 95 R HN 0.444 nan 8.270 nan 0.000 0.458 96 S N 1.600 117.301 115.700 0.001 0.000 2.399 96 S HA -0.193 4.280 4.470 0.005 0.000 0.231 96 S C 1.375 175.998 174.600 0.038 0.000 1.022 96 S CA 1.588 59.800 58.200 0.020 0.000 0.983 96 S CB -0.116 63.094 63.200 0.017 0.000 0.803 96 S HN 0.719 nan 8.310 nan 0.000 0.480 97 D N 2.054 122.469 120.400 0.025 0.000 2.117 97 D HA -0.139 4.504 4.640 0.005 0.000 0.197 97 D C 1.779 178.136 176.300 0.095 0.000 0.987 97 D CA 1.086 55.110 54.000 0.040 0.000 0.829 97 D CB -0.423 40.377 40.800 0.000 0.000 0.961 97 D HN 0.301 nan 8.370 nan 0.000 0.460 98 K N 0.353 120.795 120.400 0.070 0.000 2.026 98 K HA -0.012 4.311 4.320 0.005 0.000 0.208 98 K C 2.500 179.286 176.600 0.310 0.000 1.048 98 K CA 0.586 56.973 56.287 0.167 0.000 0.929 98 K CB -0.514 31.905 32.500 -0.134 0.000 0.713 98 K HN 0.308 nan 8.250 nan 0.000 0.439 99 L N 0.734 122.056 121.223 0.165 0.000 2.141 99 L HA -0.104 4.239 4.340 0.005 0.000 0.209 99 L C 2.378 179.337 176.870 0.148 0.000 1.094 99 L CA 0.714 55.653 54.840 0.166 0.000 0.763 99 L CB -0.317 41.791 42.059 0.083 0.000 0.908 99 L HN 0.077 nan 8.230 nan 0.000 0.437 100 L N -1.926 119.379 121.223 0.137 0.000 2.313 100 L HA -0.179 4.164 4.340 0.005 0.000 0.214 100 L C 2.492 179.460 176.870 0.164 0.000 1.119 100 L CA 0.606 55.513 54.840 0.112 0.000 0.809 100 L CB -0.438 41.671 42.059 0.083 0.000 0.933 100 L HN 0.218 nan 8.230 nan 0.000 0.449 101 Y N 1.023 121.370 120.300 0.079 0.000 2.133 101 Y HA -0.313 4.241 4.550 0.006 0.000 0.287 101 Y C 2.788 178.719 175.900 0.051 0.000 1.134 101 Y CA 1.939 60.084 58.100 0.076 0.000 1.133 101 Y CB -0.342 38.191 38.460 0.122 0.000 0.987 101 Y HN 0.140 nan 8.280 nan 0.000 0.502 102 Q N 0.150 119.995 119.800 0.075 0.000 2.077 102 Q HA -0.253 4.091 4.340 0.005 0.000 0.206 102 Q C 2.278 178.209 176.000 -0.116 0.000 0.989 102 Q CA 2.082 57.803 55.803 -0.136 0.000 0.853 102 Q CB -0.442 28.255 28.738 -0.068 0.000 0.907 102 Q HN 0.603 nan 8.270 nan 0.000 0.418 103 A N 0.976 123.764 122.820 -0.054 0.000 1.930 103 A HA -0.188 4.135 4.320 0.005 0.000 0.217 103 A C 2.028 179.568 177.584 -0.074 0.000 1.175 103 A CA 1.548 53.536 52.037 -0.081 0.000 0.627 103 A CB -0.546 18.432 19.000 -0.038 0.000 0.815 103 A HN 0.427 nan 8.150 nan 0.000 0.443 104 K N -0.274 120.103 120.400 -0.040 0.000 2.063 104 K HA -0.112 4.211 4.320 0.005 0.000 0.208 104 K C 1.813 178.384 176.600 -0.049 0.000 1.048 104 K CA 1.596 57.865 56.287 -0.029 0.000 0.928 104 K CB -0.307 32.197 32.500 0.008 0.000 0.713 104 K HN 0.470 nan 8.250 nan 0.000 0.442 105 L N 0.132 121.306 121.223 -0.082 0.000 2.109 105 L HA -0.081 4.262 4.340 0.005 0.000 0.207 105 L C 2.534 179.458 176.870 0.089 0.000 1.086 105 L CA 1.051 55.877 54.840 -0.023 0.000 0.760 105 L CB -0.352 41.651 42.059 -0.094 0.000 0.910 105 L HN 0.263 nan 8.230 nan 0.000 0.437 106 A N -0.353 122.431 122.820 -0.060 0.000 2.014 106 A HA -0.060 4.263 4.320 0.005 0.000 0.218 106 A C 2.193 179.669 177.584 -0.181 0.000 1.163 106 A CA 1.114 52.959 52.037 -0.319 0.000 0.652 106 A CB -0.402 18.236 19.000 -0.602 0.000 0.808 106 A HN 0.358 nan 8.150 nan 0.000 0.449 107 L N -0.605 120.552 121.223 -0.110 0.000 2.209 107 L HA 0.034 4.377 4.340 0.005 0.000 0.207 107 L C 0.691 177.535 176.870 -0.045 0.000 1.094 107 L CA 0.294 55.087 54.840 -0.079 0.000 0.790 107 L CB 0.006 42.029 42.059 -0.061 0.000 0.932 107 L HN 0.311 nan 8.230 nan 0.000 0.447 108 D N 0.332 120.716 120.400 -0.027 0.000 2.316 108 D HA -0.029 4.614 4.640 0.005 0.000 0.245 108 D C 0.757 177.057 176.300 0.000 0.000 1.171 108 D CA 0.007 54.001 54.000 -0.011 0.000 0.856 108 D CB 1.421 42.218 40.800 -0.005 0.000 1.090 108 D HN 0.026 nan 8.370 nan 0.000 0.476 109 E N 2.885 123.084 120.200 -0.002 0.000 2.118 109 E HA -0.157 4.196 4.350 0.005 0.000 0.195 109 E C 1.018 177.627 176.600 0.014 0.000 0.992 109 E CA 0.964 57.367 56.400 0.006 0.000 0.804 109 E CB 0.249 29.948 29.700 -0.000 0.000 0.741 109 E HN 0.611 nan 8.360 nan 0.000 0.458 110 D N 0.454 120.859 120.400 0.008 0.000 2.097 110 D HA -0.098 4.545 4.640 0.005 0.000 0.197 110 D C 2.256 178.563 176.300 0.011 0.000 0.984 110 D CA 0.633 54.637 54.000 0.007 0.000 0.826 110 D CB -0.190 40.612 40.800 0.003 0.000 0.973 110 D HN 0.187 nan 8.370 nan 0.000 0.460 111 L N 0.545 121.775 121.223 0.012 0.000 2.056 111 L HA -0.102 4.241 4.340 0.005 0.000 0.207 111 L C 2.713 179.606 176.870 0.039 0.000 1.078 111 L CA 0.830 55.676 54.840 0.010 0.000 0.749 111 L CB -0.473 41.586 42.059 0.000 0.000 0.901 111 L HN -0.013 nan 8.230 nan 0.000 0.433 112 R N 0.716 121.272 120.500 0.092 0.000 2.096 112 R HA -0.241 4.102 4.340 0.005 0.000 0.240 112 R C 2.374 178.751 176.300 0.128 0.000 1.139 112 R CA 1.855 58.074 56.100 0.197 0.000 0.952 112 R CB -0.390 30.004 30.300 0.156 0.000 0.854 112 R HN 0.209 nan 8.270 nan 0.000 0.436 113 L N 1.615 122.878 121.223 0.067 0.000 2.083 113 L HA -0.143 4.200 4.340 0.005 0.000 0.209 113 L C 1.898 178.780 176.870 0.020 0.000 1.083 113 L CA 1.855 56.720 54.840 0.042 0.000 0.752 113 L CB -0.318 41.753 42.059 0.020 0.000 0.899 113 L HN 0.120 nan 8.230 nan 0.000 0.433 114 K N -1.303 119.099 120.400 0.004 0.000 2.097 114 K HA -0.110 4.213 4.320 0.005 0.000 0.206 114 K C 1.958 178.536 176.600 -0.037 0.000 1.049 114 K CA 1.457 57.736 56.287 -0.014 0.000 0.933 114 K CB -0.288 32.201 32.500 -0.019 0.000 0.717 114 K HN 0.246 nan 8.250 nan 0.000 0.442 115 V N 0.996 120.859 119.914 -0.085 0.000 2.343 115 V HA -0.218 3.906 4.120 0.005 0.000 0.247 115 V C 2.229 178.258 176.094 -0.107 0.000 1.051 115 V CA 1.487 63.667 62.300 -0.200 0.000 1.036 115 V CB -0.245 31.258 31.823 -0.533 0.000 0.654 115 V HN 0.090 nan 8.190 nan 0.000 0.451 116 V N -0.268 119.639 119.914 -0.011 0.000 2.358 116 V HA -0.209 3.914 4.120 0.005 0.000 0.246 116 V C 2.544 178.699 176.094 0.102 0.000 1.047 116 V CA 1.836 64.179 62.300 0.072 0.000 1.035 116 V CB -0.765 31.126 31.823 0.113 0.000 0.658 116 V HN 0.466 nan 8.190 nan 0.000 0.452 117 R N 0.224 120.763 120.500 0.066 0.000 2.127 117 R HA -0.220 4.123 4.340 0.005 0.000 0.238 117 R C 2.353 178.729 176.300 0.125 0.000 1.134 117 R CA 1.590 57.739 56.100 0.081 0.000 0.975 117 R CB -0.306 30.004 30.300 0.017 0.000 0.865 117 R HN 0.329 nan 8.270 nan 0.000 0.447 118 K N 1.022 121.461 120.400 0.064 0.000 2.103 118 K HA -0.027 4.296 4.320 0.005 0.000 0.204 118 K C 1.914 178.555 176.600 0.067 0.000 1.052 118 K CA 1.376 57.695 56.287 0.053 0.000 0.945 118 K CB -0.070 32.429 32.500 -0.001 0.000 0.722 118 K HN 0.039 nan 8.250 nan 0.000 0.443 119 M N -0.623 119.014 119.600 0.061 0.000 2.082 119 M HA -0.155 4.328 4.480 0.005 0.000 0.258 119 M C 1.950 178.304 176.300 0.090 0.000 1.069 119 M CA 1.898 57.236 55.300 0.062 0.000 1.102 119 M CB -0.504 32.144 32.600 0.080 0.000 1.336 119 M HN 0.153 nan 8.290 nan 0.000 0.404 120 F N 1.204 121.181 119.950 0.045 0.000 2.069 120 F HA -0.250 4.279 4.527 0.004 0.000 0.298 120 F C 2.521 178.387 175.800 0.110 0.000 1.113 120 F CA 1.975 60.041 58.000 0.111 0.000 1.214 120 F CB -0.327 38.769 39.000 0.159 0.000 0.978 120 F HN 0.154 nan 8.300 nan 0.000 0.474 121 E N 0.285 120.695 120.200 0.350 0.000 2.118 121 E HA -0.215 4.138 4.350 0.005 0.000 0.195 121 E C 2.311 178.946 176.600 0.059 0.000 0.992 121 E CA 1.387 57.926 56.400 0.232 0.000 0.804 121 E CB -0.284 29.524 29.700 0.180 0.000 0.741 121 E HN 0.487 nan 8.360 nan 0.000 0.458 122 L N 0.109 121.335 121.223 0.005 0.000 2.156 122 L HA -0.116 4.227 4.340 0.005 0.000 0.208 122 L C 2.708 179.500 176.870 -0.130 0.000 1.095 122 L CA 0.705 55.520 54.840 -0.041 0.000 0.770 122 L CB -0.208 41.834 42.059 -0.027 0.000 0.914 122 L HN 0.016 nan 8.230 nan 0.000 0.439 123 R N 0.240 120.580 120.500 -0.265 0.000 2.073 123 R HA -0.113 4.230 4.340 0.005 0.000 0.229 123 R C 1.453 177.330 176.300 -0.704 0.000 1.120 123 R CA 1.828 57.609 56.100 -0.532 0.000 0.967 123 R CB -0.237 29.587 30.300 -0.793 0.000 0.862 123 R HN 0.162 nan 8.270 nan 0.000 0.436 124 F N -0.957 118.817 119.950 -0.294 0.000 2.682 124 F HA 0.413 4.943 4.527 0.005 0.000 0.308 124 F C 1.413 177.139 175.800 -0.123 0.000 1.093 124 F CA 0.138 57.971 58.000 -0.278 0.000 1.244 124 F CB 0.773 39.483 39.000 -0.482 0.000 1.052 124 F HN 0.289 nan 8.300 nan 0.000 0.573 125 G N 1.192 110.028 108.800 0.060 0.000 2.155 125 G HA2 -0.281 3.682 3.960 0.005 0.000 0.257 125 G HA3 -0.281 3.682 3.960 0.005 0.000 0.257 125 G C 0.068 175.024 174.900 0.094 0.000 0.983 125 G CA 0.604 45.739 45.100 0.059 0.000 0.676 125 G HN 0.500 nan 8.290 nan 0.000 0.528 126 E N -1.326 118.971 120.200 0.161 0.000 2.390 126 E HA 0.572 4.925 4.350 0.005 0.000 0.280 126 E C -3.296 173.466 176.600 0.269 0.000 0.992 126 E CA -2.456 54.044 56.400 0.167 0.000 0.790 126 E CB 1.285 31.066 29.700 0.134 0.000 1.248 126 E HN 0.027 nan 8.360 nan 0.000 0.447 127 P HA 0.069 nan 4.420 nan 0.000 0.266 127 P C -0.568 176.790 177.300 0.096 0.000 1.195 127 P CA 0.225 63.411 63.100 0.143 0.000 0.768 127 P CB 0.592 32.321 31.700 0.049 0.000 0.838 128 A N 5.058 127.773 122.820 -0.176 0.000 2.327 128 A HA 0.453 4.776 4.320 0.005 0.000 0.255 128 A C -1.992 175.377 177.584 -0.358 0.000 1.099 128 A CA -1.043 50.533 52.037 -0.769 0.000 0.801 128 A CB -1.446 16.636 19.000 -1.530 0.000 1.062 128 A HN 0.426 nan 8.150 nan 0.000 0.496 129 P HA 0.231 nan 4.420 nan 0.000 0.267 129 P C 0.660 177.864 177.300 -0.160 0.000 1.200 129 P CA 0.582 63.572 63.100 -0.183 0.000 0.772 129 P CB 0.646 32.253 31.700 -0.156 0.000 0.855 130 A N 3.805 126.564 122.820 -0.102 0.000 1.978 130 A HA -0.147 4.176 4.320 0.005 0.000 0.220 130 A C 0.966 178.508 177.584 -0.069 0.000 1.170 130 A CA 1.384 53.376 52.037 -0.076 0.000 0.636 130 A CB -0.389 18.581 19.000 -0.051 0.000 0.810 130 A HN 0.522 nan 8.150 nan 0.000 0.448 131 R N 0.055 120.515 120.500 -0.067 0.000 2.547 131 R HA 0.355 4.698 4.340 0.005 0.000 0.280 131 R C -1.224 175.045 176.300 -0.052 0.000 1.630 131 R CA -0.372 55.697 56.100 -0.051 0.000 1.470 131 R CB 0.927 31.204 30.300 -0.037 0.000 1.178 131 R HN 0.159 nan 8.270 nan 0.000 0.591 132 R N 0.800 121.263 120.500 -0.060 0.000 2.574 132 R HA 0.266 4.609 4.340 0.005 0.000 0.288 132 R C -0.027 176.248 176.300 -0.040 0.000 1.004 132 R CA -0.596 55.468 56.100 -0.059 0.000 0.895 132 R CB 2.102 32.343 30.300 -0.098 0.000 1.191 132 R HN 0.539 nan 8.270 nan 0.000 0.444 133 S N 0.087 115.773 115.700 -0.023 0.000 2.617 133 S HA 0.114 4.587 4.470 0.005 0.000 0.259 133 S C 1.515 176.116 174.600 0.001 0.000 1.301 133 S CA -0.729 57.465 58.200 -0.009 0.000 0.984 133 S CB 0.690 63.888 63.200 -0.004 0.000 0.954 133 S HN 0.267 nan 8.310 nan 0.000 0.572 134 V N 1.241 121.165 119.914 0.015 0.000 2.287 134 V HA -0.175 3.948 4.120 0.005 0.000 0.248 134 V C 2.810 178.921 176.094 0.029 0.000 1.053 134 V CA 2.247 64.567 62.300 0.033 0.000 1.027 134 V CB -1.176 30.674 31.823 0.045 0.000 0.646 134 V HN 0.896 nan 8.190 nan 0.000 0.447 135 E N -0.312 119.897 120.200 0.016 0.000 2.110 135 E HA -0.267 4.086 4.350 0.005 0.000 0.193 135 E C 2.365 178.978 176.600 0.021 0.000 0.988 135 E CA 1.443 57.851 56.400 0.014 0.000 0.804 135 E CB -0.111 29.594 29.700 0.008 0.000 0.745 135 E HN 0.704 nan 8.360 nan 0.000 0.458 136 Q N 0.212 120.020 119.800 0.013 0.000 2.119 136 Q HA -0.096 4.247 4.340 0.005 0.000 0.201 136 Q C 2.359 178.375 176.000 0.027 0.000 0.972 136 Q CA 0.837 56.647 55.803 0.010 0.000 0.847 136 Q CB -0.037 28.694 28.738 -0.011 0.000 0.903 136 Q HN 0.288 nan 8.270 nan 0.000 0.433 137 L N 0.214 121.456 121.223 0.031 0.000 2.191 137 L HA -0.169 4.174 4.340 0.005 0.000 0.212 137 L C 2.595 179.579 176.870 0.191 0.000 1.103 137 L CA 0.993 55.883 54.840 0.082 0.000 0.769 137 L CB -0.286 41.815 42.059 0.070 0.000 0.908 137 L HN 0.180 nan 8.230 nan 0.000 0.438 138 R N 0.075 120.650 120.500 0.124 0.000 2.090 138 R HA -0.085 4.258 4.340 0.005 0.000 0.228 138 R C 2.277 178.646 176.300 0.116 0.000 1.110 138 R CA 1.157 57.327 56.100 0.117 0.000 0.973 138 R CB -0.311 30.013 30.300 0.040 0.000 0.869 138 R HN 0.333 nan 8.270 nan 0.000 0.440 139 G N 1.509 110.360 108.800 0.086 0.000 2.418 139 G HA2 -0.192 3.771 3.960 0.005 0.000 0.217 139 G HA3 -0.192 3.771 3.960 0.005 0.000 0.217 139 G C 1.350 176.305 174.900 0.093 0.000 1.158 139 G CA 0.527 45.672 45.100 0.075 0.000 0.771 139 G HN 0.150 nan 8.290 nan 0.000 0.545 140 I N 1.239 121.876 120.570 0.111 0.000 2.142 140 I HA -0.149 4.024 4.170 0.005 0.000 0.240 140 I C 2.513 178.737 176.117 0.178 0.000 1.078 140 I CA 1.497 62.871 61.300 0.124 0.000 1.343 140 I CB -1.269 36.817 38.000 0.144 0.000 1.046 140 I HN 0.400 nan 8.210 nan 0.000 0.405 141 E N 1.053 121.450 120.200 0.328 0.000 2.086 141 E HA -0.234 4.119 4.350 0.005 0.000 0.200 141 E C 2.313 179.070 176.600 0.262 0.000 1.012 141 E CA 1.792 58.440 56.400 0.412 0.000 0.812 141 E CB -0.371 29.548 29.700 0.365 0.000 0.743 141 E HN 0.485 nan 8.360 nan 0.000 0.453 142 G N 0.000 108.909 108.800 0.181 0.000 2.440 142 G HA2 -0.292 3.672 3.960 0.005 0.000 0.218 142 G HA3 -0.292 3.672 3.960 0.005 0.000 0.218 142 G C 1.752 176.717 174.900 0.109 0.000 1.154 142 G CA 0.910 46.094 45.100 0.139 0.000 0.767 142 G HN 0.289 nan 8.290 nan 0.000 0.552 143 S N -0.049 115.700 115.700 0.082 0.000 2.420 143 S HA -0.076 4.397 4.470 0.005 0.000 0.237 143 S C 2.139 176.751 174.600 0.021 0.000 1.023 143 S CA 0.925 59.151 58.200 0.044 0.000 0.991 143 S CB -0.111 63.100 63.200 0.018 0.000 0.792 143 S HN 0.440 nan 8.310 nan 0.000 0.488 144 R N -0.289 120.215 120.500 0.006 0.000 2.432 144 R HA 0.244 4.588 4.340 0.005 0.000 0.260 144 R C 1.692 177.999 176.300 0.011 0.000 0.935 144 R CA 0.021 56.094 56.100 -0.046 0.000 1.080 144 R CB 0.046 30.170 30.300 -0.294 0.000 1.155 144 R HN 0.243 nan 8.270 nan 0.000 0.531 145 V N 1.422 121.357 119.914 0.036 0.000 2.427 145 V HA -0.222 3.901 4.120 0.005 0.000 0.248 145 V C 2.405 178.564 176.094 0.109 0.000 1.051 145 V CA 1.815 64.088 62.300 -0.045 0.000 1.048 145 V CB -0.277 31.604 31.823 0.096 0.000 0.666 145 V HN 0.255 nan 8.190 nan 0.000 0.456 146 R N 0.018 120.642 120.500 0.207 0.000 2.091 146 R HA -0.134 4.209 4.340 0.005 0.000 0.238 146 R C 2.243 178.688 176.300 0.242 0.000 1.136 146 R CA 1.889 58.170 56.100 0.302 0.000 0.959 146 R CB -0.615 29.812 30.300 0.212 0.000 0.856 146 R HN 0.570 nan 8.270 nan 0.000 0.437 147 A N 0.094 122.979 122.820 0.110 0.000 1.877 147 A HA -0.135 4.188 4.320 0.005 0.000 0.216 147 A C 2.194 179.787 177.584 0.015 0.000 1.186 147 A CA 2.027 54.099 52.037 0.059 0.000 0.620 147 A CB -0.985 18.019 19.000 0.007 0.000 0.822 147 A HN 0.491 nan 8.150 nan 0.000 0.443 148 T N -0.973 113.538 114.554 -0.072 0.000 2.684 148 T HA -0.197 4.157 4.350 0.005 0.000 0.267 148 T C 1.740 176.355 174.700 -0.141 0.000 1.036 148 T CA 1.917 63.904 62.100 -0.188 0.000 1.148 148 T CB -0.518 68.045 68.868 -0.508 0.000 0.863 148 T HN 0.518 nan 8.240 nan 0.000 0.436 149 Y N 1.527 121.809 120.300 -0.031 0.000 2.165 149 Y HA -0.072 4.480 4.550 0.004 0.000 0.286 149 Y C 2.738 178.385 175.900 -0.423 0.000 1.155 149 Y CA 0.720 58.741 58.100 -0.130 0.000 1.164 149 Y CB -0.955 37.544 38.460 0.065 0.000 0.978 149 Y HN 0.217 nan 8.280 nan 0.000 0.513 150 A N -0.291 122.533 122.820 0.008 0.000 1.898 150 A HA -0.123 4.200 4.320 0.005 0.000 0.216 150 A C 2.281 179.797 177.584 -0.114 0.000 1.181 150 A CA 1.453 53.491 52.037 0.001 0.000 0.620 150 A CB -1.049 18.052 19.000 0.168 0.000 0.819 150 A HN 0.457 nan 8.150 nan 0.000 0.442 151 L N -0.690 120.470 121.223 -0.105 0.000 2.046 151 L HA -0.161 4.182 4.340 0.005 0.000 0.208 151 L C 2.534 179.269 176.870 -0.224 0.000 1.077 151 L CA 1.058 55.821 54.840 -0.128 0.000 0.747 151 L CB -0.464 41.539 42.059 -0.094 0.000 0.896 151 L HN 0.367 nan 8.230 nan 0.000 0.432 152 L N -0.733 120.311 121.223 -0.298 0.000 2.093 152 L HA -0.159 4.184 4.340 0.005 0.000 0.208 152 L C 2.869 179.248 176.870 -0.818 0.000 1.085 152 L CA 0.947 55.535 54.840 -0.420 0.000 0.755 152 L CB -0.751 41.148 42.059 -0.266 0.000 0.904 152 L HN 0.225 nan 8.230 nan 0.000 0.435 153 A N 0.498 122.674 122.820 -1.075 0.000 1.883 153 A HA -0.254 4.069 4.320 0.005 0.000 0.217 153 A C 2.338 179.735 177.584 -0.312 0.000 1.186 153 A CA 1.933 53.480 52.037 -0.818 0.000 0.624 153 A CB -0.400 18.387 19.000 -0.355 0.000 0.822 153 A HN 0.340 nan 8.150 nan 0.000 0.444 154 K N -0.828 119.438 120.400 -0.222 0.000 2.097 154 K HA -0.193 4.130 4.320 0.005 0.000 0.206 154 K C 2.368 178.866 176.600 -0.169 0.000 1.049 154 K CA 1.452 57.662 56.287 -0.128 0.000 0.933 154 K CB -0.164 32.282 32.500 -0.090 0.000 0.717 154 K HN 0.713 nan 8.250 nan 0.000 0.442 155 Q N -0.036 119.607 119.800 -0.262 0.000 2.124 155 Q HA -0.180 4.163 4.340 0.005 0.000 0.202 155 Q C 0.998 176.710 176.000 -0.478 0.000 0.977 155 Q CA 1.569 57.150 55.803 -0.370 0.000 0.850 155 Q CB 0.086 28.542 28.738 -0.471 0.000 0.901 155 Q HN 0.388 nan 8.270 nan 0.000 0.429 156 Y N -1.169 119.028 120.300 -0.172 0.000 2.462 156 Y HA 0.291 4.844 4.550 0.005 0.000 0.261 156 Y C 1.241 177.123 175.900 -0.029 0.000 1.146 156 Y CA 0.431 58.482 58.100 -0.082 0.000 1.283 156 Y CB 0.875 39.311 38.460 -0.041 0.000 1.090 156 Y HN 0.249 nan 8.280 nan 0.000 0.526 157 G N 0.946 109.772 108.800 0.043 0.000 2.246 157 G HA2 -0.237 3.726 3.960 0.005 0.000 0.273 157 G HA3 -0.237 3.726 3.960 0.005 0.000 0.273 157 G C -0.454 174.516 174.900 0.116 0.000 1.055 157 G CA 0.269 45.405 45.100 0.060 0.000 0.851 157 G HN 0.127 nan 8.290 nan 0.000 0.500 158 V N 0.718 120.725 119.914 0.156 0.000 2.435 158 V HA 0.511 4.634 4.120 0.005 0.000 0.290 158 V C 1.061 177.320 176.094 0.274 0.000 1.030 158 V CA -0.249 62.202 62.300 0.252 0.000 0.881 158 V CB 1.713 33.805 31.823 0.449 0.000 0.983 158 V HN 0.371 nan 8.190 nan 0.000 0.445 159 T N 5.549 120.247 114.554 0.241 0.000 2.902 159 T HA 0.080 4.433 4.350 0.005 0.000 0.301 159 T C -0.493 174.435 174.700 0.380 0.000 1.012 159 T CA 0.404 62.647 62.100 0.238 0.000 1.151 159 T CB 0.147 69.104 68.868 0.149 0.000 0.946 159 T HN 0.720 nan 8.240 nan 0.000 0.542 160 W N 3.695 125.063 121.300 0.115 0.000 2.884 160 W HA 0.307 4.970 4.660 0.005 0.000 0.336 160 W C -1.047 175.518 176.519 0.077 0.000 1.038 160 W CA -0.711 56.712 57.345 0.130 0.000 1.247 160 W CB 1.198 30.775 29.460 0.194 0.000 1.351 160 W HN 0.597 nan 8.180 nan 0.000 0.446 161 N N 3.391 121.810 118.700 -0.468 0.000 2.328 161 N HA 0.367 5.110 4.740 0.005 0.000 0.247 161 N C 0.186 175.227 175.510 -0.781 0.000 1.165 161 N CA 0.751 53.521 53.050 -0.467 0.000 0.873 161 N CB 1.009 39.337 38.487 -0.265 0.000 1.125 161 N HN 0.677 nan 8.380 nan 0.000 0.513 162 G N 0.650 108.436 108.800 -1.690 0.000 2.663 162 G HA2 -0.167 3.796 3.960 0.005 0.000 0.686 162 G HA3 -0.167 3.796 3.960 0.005 0.000 0.686 162 G C -0.844 173.396 174.900 -1.101 0.000 1.246 162 G CA -1.129 43.303 45.100 -1.114 0.000 0.795 162 G HN 0.297 nan 8.290 nan 0.000 0.627 163 R N 0.779 121.010 120.500 -0.448 0.000 2.442 163 R HA 0.617 4.960 4.340 0.005 0.000 0.291 163 R C 0.898 177.065 176.300 -0.222 0.000 1.069 163 R CA 0.415 56.334 56.100 -0.301 0.000 1.022 163 R CB 0.234 30.341 30.300 -0.320 0.000 0.976 163 R HN 0.662 nan 8.270 nan 0.000 0.443 172 K N -0.512 119.873 120.400 -0.026 0.000 2.354 172 K HA 0.757 5.080 4.320 0.005 0.000 0.194 172 K C 1.503 178.081 176.600 -0.037 0.000 1.045 172 K CA 1.610 57.880 56.287 -0.030 0.000 1.026 172 K CB 0.891 33.373 32.500 -0.031 0.000 0.866 172 K HN 1.768 nan 8.250 nan 0.000 0.530 173 G N -0.493 108.284 108.800 -0.037 0.000 2.579 173 G HA2 0.124 4.087 3.960 0.005 0.000 0.080 173 G HA3 0.124 4.087 3.960 0.005 0.000 0.080 173 G C -1.698 173.178 174.900 -0.039 0.000 1.040 173 G CA -0.041 45.033 45.100 -0.043 0.000 1.118 173 G HN 0.207 nan 8.290 nan 0.000 0.485 174 D N 1.000 121.371 120.400 -0.048 0.000 2.533 174 D HA 0.281 4.924 4.640 0.005 0.000 0.236 174 D C 1.903 178.189 176.300 -0.022 0.000 1.137 174 D CA 0.928 54.909 54.000 -0.033 0.000 0.867 174 D CB 1.155 41.927 40.800 -0.046 0.000 1.170 174 D HN 0.283 nan 8.370 nan 0.000 0.474 175 T N 3.562 118.109 114.554 -0.011 0.000 2.680 175 T HA -0.247 4.106 4.350 0.005 0.000 0.268 175 T C 1.781 176.463 174.700 -0.030 0.000 1.033 175 T CA 1.201 63.291 62.100 -0.017 0.000 1.152 175 T CB -0.163 68.701 68.868 -0.007 0.000 0.859 175 T HN 0.498 nan 8.240 nan 0.000 0.452 176 I N 1.628 122.193 120.570 -0.009 0.000 2.286 176 I HA -0.044 4.129 4.170 0.005 0.000 0.245 176 I C 1.946 178.030 176.117 -0.057 0.000 1.104 176 I CA 1.271 62.538 61.300 -0.054 0.000 1.397 176 I CB -0.572 37.439 38.000 0.018 0.000 1.072 176 I HN 0.119 nan 8.210 nan 0.000 0.417 177 N N 0.416 119.121 118.700 0.007 0.000 2.223 177 N HA -0.184 4.559 4.740 0.005 0.000 0.185 177 N C 1.734 177.220 175.510 -0.040 0.000 1.016 177 N CA 1.278 54.321 53.050 -0.011 0.000 0.863 177 N CB -0.088 38.366 38.487 -0.055 0.000 0.983 177 N HN 0.613 nan 8.380 nan 0.000 0.429 178 Q N -0.172 119.600 119.800 -0.045 0.000 2.083 178 Q HA -0.064 4.279 4.340 0.005 0.000 0.198 178 Q C 2.376 178.341 176.000 -0.058 0.000 0.969 178 Q CA 0.855 56.631 55.803 -0.046 0.000 0.838 178 Q CB -0.233 28.482 28.738 -0.040 0.000 0.900 178 Q HN 0.383 nan 8.270 nan 0.000 0.436 179 c N 0.774 119.329 118.600 -0.076 0.000 2.429 179 c HA -0.107 4.466 4.570 0.005 0.000 0.277 179 c C 2.548 176.571 174.090 -0.112 0.000 1.262 179 c CA 0.436 56.705 56.329 -0.100 0.000 1.733 179 c CB -0.939 41.494 42.510 -0.128 0.000 2.010 179 c HN 0.467 nan 8.230 nan 0.000 0.483 180 I N 0.991 121.489 120.570 -0.120 0.000 2.163 180 I HA -0.218 3.955 4.170 0.005 0.000 0.243 180 I C 2.677 178.757 176.117 -0.062 0.000 1.085 180 I CA 2.120 63.363 61.300 -0.095 0.000 1.347 180 I CB -0.503 37.472 38.000 -0.042 0.000 1.044 180 I HN 0.326 nan 8.210 nan 0.000 0.408 181 S N 0.785 116.457 115.700 -0.048 0.000 2.359 181 S HA -0.200 4.273 4.470 0.005 0.000 0.224 181 S C 2.254 176.825 174.600 -0.050 0.000 1.035 181 S CA 1.382 59.556 58.200 -0.043 0.000 1.018 181 S CB -0.510 62.669 63.200 -0.036 0.000 0.876 181 S HN 0.562 nan 8.310 nan 0.000 0.448 182 A N 1.503 124.293 122.820 -0.050 0.000 1.933 182 A HA 0.141 4.464 4.320 0.005 0.000 0.218 182 A C 2.310 179.869 177.584 -0.042 0.000 1.175 182 A CA 1.638 53.649 52.037 -0.044 0.000 0.628 182 A CB -0.965 18.008 19.000 -0.045 0.000 0.814 182 A HN 0.533 nan 8.150 nan 0.000 0.444 183 A N -1.632 121.150 122.820 -0.063 0.000 2.066 183 A HA 0.025 4.348 4.320 0.005 0.000 0.218 183 A C 2.098 179.671 177.584 -0.018 0.000 1.157 183 A CA 1.868 53.863 52.037 -0.070 0.000 0.670 183 A CB -0.768 18.155 19.000 -0.129 0.000 0.804 183 A HN 0.375 nan 8.150 nan 0.000 0.453 184 T N 0.107 114.636 114.554 -0.043 0.000 3.067 184 T HA -0.041 4.312 4.350 0.005 0.000 0.261 184 T C 2.194 176.843 174.700 -0.086 0.000 1.110 184 T CA 1.167 63.225 62.100 -0.069 0.000 1.113 184 T CB -0.245 68.556 68.868 -0.112 0.000 0.917 184 T HN 0.788 nan 8.240 nan 0.000 0.499 185 S N 0.142 115.816 115.700 -0.042 0.000 2.399 185 S HA -0.102 4.371 4.470 0.005 0.000 0.231 185 S C 1.889 176.457 174.600 -0.053 0.000 1.022 185 S CA 0.865 59.032 58.200 -0.056 0.000 0.983 185 S CB -0.726 62.460 63.200 -0.024 0.000 0.803 185 S HN 0.582 nan 8.310 nan 0.000 0.480 186 C N 0.788 120.095 119.300 0.012 0.000 3.183 186 C HA 0.494 4.957 4.460 0.005 0.000 0.285 186 C C 1.999 176.866 174.990 -0.204 0.000 1.313 186 C CA -0.561 58.443 59.018 -0.024 0.000 1.711 186 C CB -1.151 26.638 27.740 0.082 0.000 2.135 186 C HN 0.589 nan 8.230 nan 0.000 0.651 187 L N 1.360 122.505 121.223 -0.131 0.000 1.997 187 L HA -0.196 4.147 4.340 0.005 0.000 0.216 187 L C 2.249 179.032 176.870 -0.145 0.000 1.074 187 L CA 2.535 57.246 54.840 -0.214 0.000 0.763 187 L CB -0.951 41.057 42.059 -0.085 0.000 0.890 187 L HN 0.337 nan 8.230 nan 0.000 0.434 188 Y N 0.088 120.320 120.300 -0.114 0.000 2.242 188 Y HA 0.014 4.567 4.550 0.004 0.000 0.291 188 Y C 2.575 178.392 175.900 -0.140 0.000 1.137 188 Y CA 0.771 58.819 58.100 -0.087 0.000 1.181 188 Y CB -1.548 36.913 38.460 0.003 0.000 0.989 188 Y HN 0.279 nan 8.280 nan 0.000 0.527 189 G N -0.665 108.137 108.800 0.004 0.000 2.394 189 G HA2 -0.145 3.818 3.960 0.005 0.000 0.215 189 G HA3 -0.145 3.818 3.960 0.005 0.000 0.215 189 G C 1.851 176.674 174.900 -0.128 0.000 1.165 189 G CA 1.177 46.239 45.100 -0.063 0.000 0.784 189 G HN 0.276 nan 8.290 nan 0.000 0.535 190 V N 1.078 120.846 119.914 -0.243 0.000 2.358 190 V HA -0.160 3.963 4.120 0.005 0.000 0.246 190 V C 3.147 179.081 176.094 -0.266 0.000 1.047 190 V CA 2.278 64.385 62.300 -0.323 0.000 1.035 190 V CB -0.941 30.497 31.823 -0.641 0.000 0.658 190 V HN 0.368 nan 8.190 nan 0.000 0.452 191 T N -0.300 114.103 114.554 -0.252 0.000 2.684 191 T HA -0.289 4.064 4.350 0.005 0.000 0.267 191 T C 1.867 176.483 174.700 -0.139 0.000 1.036 191 T CA 2.010 64.011 62.100 -0.166 0.000 1.148 191 T CB -0.265 68.535 68.868 -0.113 0.000 0.863 191 T HN 0.661 nan 8.240 nan 0.000 0.436 192 E N 0.944 121.072 120.200 -0.119 0.000 2.085 192 E HA -0.169 4.184 4.350 0.005 0.000 0.194 192 E C 2.394 178.949 176.600 -0.075 0.000 0.994 192 E CA 1.124 57.466 56.400 -0.096 0.000 0.801 192 E CB -0.262 29.386 29.700 -0.087 0.000 0.743 192 E HN 0.483 nan 8.360 nan 0.000 0.453 193 A N 1.087 123.850 122.820 -0.095 0.000 1.902 193 A HA -0.121 4.202 4.320 0.005 0.000 0.217 193 A C 2.392 179.920 177.584 -0.094 0.000 1.181 193 A CA 1.903 53.881 52.037 -0.098 0.000 0.623 193 A CB -0.785 18.130 19.000 -0.143 0.000 0.818 193 A HN 0.436 nan 8.150 nan 0.000 0.443 194 A N -0.433 122.327 122.820 -0.100 0.000 1.969 194 A HA 0.001 4.324 4.320 0.005 0.000 0.218 194 A C 2.096 179.670 177.584 -0.017 0.000 1.169 194 A CA 1.387 53.382 52.037 -0.071 0.000 0.635 194 A CB -0.508 18.447 19.000 -0.075 0.000 0.810 194 A HN 0.491 nan 8.150 nan 0.000 0.445 195 I N -0.422 120.144 120.570 -0.007 0.000 2.252 195 I HA -0.224 3.949 4.170 0.005 0.000 0.245 195 I C 2.332 178.513 176.117 0.107 0.000 1.102 195 I CA 0.921 62.283 61.300 0.102 0.000 1.385 195 I CB -0.257 37.793 38.000 0.082 0.000 1.064 195 I HN 0.285 nan 8.210 nan 0.000 0.414 196 L N 0.464 121.709 121.223 0.036 0.000 2.012 196 L HA -0.231 4.112 4.340 0.005 0.000 0.210 196 L C 2.818 179.669 176.870 -0.033 0.000 1.073 196 L CA 1.517 56.361 54.840 0.008 0.000 0.748 196 L CB -0.804 41.253 42.059 -0.003 0.000 0.891 196 L HN 0.243 nan 8.230 nan 0.000 0.431 197 A N -0.149 122.643 122.820 -0.047 0.000 1.972 197 A HA -0.133 4.190 4.320 0.005 0.000 0.219 197 A C 2.434 179.971 177.584 -0.079 0.000 1.169 197 A CA 1.685 53.680 52.037 -0.069 0.000 0.635 197 A CB -0.612 18.339 19.000 -0.081 0.000 0.810 197 A HN 0.421 nan 8.150 nan 0.000 0.446 198 A N -1.965 120.821 122.820 -0.056 0.000 2.119 198 A HA 0.393 4.716 4.320 0.005 0.000 0.216 198 A C 1.730 179.083 177.584 -0.386 0.000 1.152 198 A CA 1.388 53.368 52.037 -0.095 0.000 0.708 198 A CB -0.662 18.422 19.000 0.140 0.000 0.805 198 A HN 1.907 nan 8.150 nan 0.000 0.460 199 G N -2.704 105.892 108.800 -0.340 0.000 2.145 199 G HA2 -0.155 3.808 3.960 0.005 0.000 0.176 199 G HA3 -0.155 3.808 3.960 0.005 0.000 0.176 199 G C -0.313 174.315 174.900 -0.453 0.000 1.013 199 G CA 0.017 44.887 45.100 -0.384 0.000 0.689 199 G HN 0.353 nan 8.290 nan 0.000 0.506 200 Y N -0.279 120.086 120.300 0.109 0.000 2.621 200 Y HA 0.775 5.328 4.550 0.005 0.000 0.334 200 Y C 0.606 176.575 175.900 0.114 0.000 1.074 200 Y CA -0.829 57.352 58.100 0.135 0.000 1.149 200 Y CB 1.618 40.226 38.460 0.246 0.000 1.302 200 Y HN 0.493 nan 8.280 nan 0.000 0.501 201 A N 2.033 125.014 122.820 0.267 0.000 2.309 201 A HA 0.427 4.750 4.320 0.005 0.000 0.290 201 A C -2.065 175.632 177.584 0.189 0.000 1.206 201 A CA -1.453 50.672 52.037 0.148 0.000 0.850 201 A CB 0.186 19.225 19.000 0.064 0.000 1.118 201 A HN 0.621 nan 8.150 nan 0.000 0.523 202 P HA -0.192 nan 4.420 nan 0.000 0.217 202 P C 1.321 178.665 177.300 0.074 0.000 1.148 202 P CA 2.073 65.244 63.100 0.119 0.000 0.828 202 P CB 0.331 32.037 31.700 0.010 0.000 0.783 203 A N -1.544 121.288 122.820 0.019 0.000 2.218 203 A HA 0.088 4.411 4.320 0.005 0.000 0.209 203 A C 1.078 178.630 177.584 -0.054 0.000 1.168 203 A CA 0.220 52.240 52.037 -0.028 0.000 0.804 203 A CB -0.668 18.311 19.000 -0.034 0.000 0.834 203 A HN 0.123 nan 8.150 nan 0.000 0.482 204 I N 1.200 121.716 120.570 -0.091 0.000 2.310 204 I HA 0.362 4.535 4.170 0.005 0.000 0.287 204 I C 0.803 176.677 176.117 -0.404 0.000 1.073 204 I CA -0.381 60.771 61.300 -0.248 0.000 1.216 204 I CB 0.871 38.708 38.000 -0.271 0.000 1.415 204 I HN 0.209 nan 8.210 nan 0.000 0.480 205 G N 3.347 111.968 108.800 -0.299 0.000 2.705 205 G HA2 0.568 4.531 3.960 0.005 0.000 0.299 205 G HA3 0.568 4.531 3.960 0.005 0.000 0.299 205 G C -0.268 174.324 174.900 -0.513 0.000 1.315 205 G CA -0.168 44.854 45.100 -0.130 0.000 1.045 205 G HN 0.406 nan 8.290 nan 0.000 0.517 206 F N -1.932 118.068 119.950 0.082 0.000 2.531 206 F HA 0.210 4.739 4.527 0.005 0.000 0.273 206 F C 2.229 178.066 175.800 0.062 0.000 0.960 206 F CA 0.136 58.162 58.000 0.043 0.000 1.207 206 F CB 0.055 39.081 39.000 0.043 0.000 1.012 206 F HN 0.228 nan 8.300 nan 0.000 0.738 207 V N -0.841 119.247 119.914 0.291 0.000 2.403 207 V HA -0.022 4.101 4.120 0.005 0.000 0.239 207 V C 0.074 176.161 176.094 -0.013 0.000 1.041 207 V CA 0.810 63.177 62.300 0.111 0.000 1.051 207 V CB -0.514 31.361 31.823 0.087 0.000 0.704 207 V HN 0.130 nan 8.190 nan 0.000 0.472 208 H N 0.993 120.161 119.070 0.163 0.000 2.582 208 H HA 0.544 5.103 4.556 0.005 0.000 0.345 208 H C 0.262 175.644 175.328 0.090 0.000 1.104 208 H CA 0.473 56.611 56.048 0.149 0.000 1.390 208 H CB 0.825 30.733 29.762 0.243 0.000 1.461 208 H HN 0.478 nan 8.280 nan 0.000 0.551 209 T N -0.992 113.651 114.554 0.149 0.000 2.868 209 T HA 0.497 4.851 4.350 0.005 0.000 0.306 209 T C 0.814 175.551 174.700 0.061 0.000 1.224 209 T CA -0.533 61.600 62.100 0.056 0.000 1.012 209 T CB 1.696 70.560 68.868 -0.006 0.000 1.221 209 T HN 0.885 nan 8.240 nan 0.000 0.499 210 G N 0.519 109.334 108.800 0.026 0.000 2.157 210 G HA2 -0.172 3.791 3.960 0.005 0.000 0.248 210 G HA3 -0.172 3.791 3.960 0.005 0.000 0.248 210 G C -0.189 174.736 174.900 0.042 0.000 0.979 210 G CA 0.456 45.572 45.100 0.027 0.000 0.650 210 G HN 0.870 nan 8.290 nan 0.000 0.529 211 K N -0.151 120.279 120.400 0.050 0.000 2.328 211 K HA 0.712 5.035 4.320 0.005 0.000 0.246 211 K C -1.733 174.854 176.600 -0.020 0.000 0.955 211 K CA -2.247 54.069 56.287 0.049 0.000 0.817 211 K CB 1.954 34.542 32.500 0.147 0.000 1.208 211 K HN -0.145 nan 8.250 nan 0.000 0.432 212 P HA -0.019 nan 4.420 nan 0.000 0.225 212 P C -0.109 177.111 177.300 -0.133 0.000 1.148 212 P CA 1.115 64.179 63.100 -0.059 0.000 0.779 212 P CB 0.253 31.931 31.700 -0.037 0.000 0.780 213 L N -2.060 118.996 121.223 -0.278 0.000 3.202 213 L HA 0.249 4.592 4.340 0.005 0.000 0.278 213 L C 1.474 177.883 176.870 -0.769 0.000 1.268 213 L CA 0.007 54.527 54.840 -0.533 0.000 1.034 213 L CB -0.010 41.623 42.059 -0.709 0.000 1.407 213 L HN -0.178 nan 8.230 nan 0.000 0.581 214 S N 0.520 116.025 115.700 -0.325 0.000 2.368 214 S HA -0.155 4.319 4.470 0.005 0.000 0.225 214 S C 1.659 176.277 174.600 0.030 0.000 1.030 214 S CA 1.410 59.553 58.200 -0.095 0.000 0.999 214 S CB -0.144 63.094 63.200 0.063 0.000 0.844 214 S HN 0.500 nan 8.310 nan 0.000 0.459 215 F N 2.213 122.084 119.950 -0.131 0.000 2.367 215 F HA 0.047 4.577 4.527 0.005 0.000 0.298 215 F C 1.978 177.732 175.800 -0.077 0.000 1.094 215 F CA 0.084 58.077 58.000 -0.012 0.000 1.409 215 F CB -0.674 38.336 39.000 0.017 0.000 1.064 215 F HN -0.050 nan 8.300 nan 0.000 0.528 216 V N -0.206 119.566 119.914 -0.238 0.000 2.261 216 V HA -0.339 3.784 4.120 0.005 0.000 0.246 216 V C 2.291 178.211 176.094 -0.291 0.000 1.047 216 V CA 2.045 64.130 62.300 -0.358 0.000 1.015 216 V CB -1.220 30.352 31.823 -0.418 0.000 0.642 216 V HN 0.243 nan 8.190 nan 0.000 0.446 217 Y N 1.011 121.088 120.300 -0.371 0.000 2.114 217 Y HA -0.249 4.305 4.550 0.006 0.000 0.282 217 Y C 2.497 178.222 175.900 -0.292 0.000 1.165 217 Y CA 1.171 58.955 58.100 -0.527 0.000 1.148 217 Y CB -1.373 36.506 38.460 -0.967 0.000 0.972 217 Y HN 0.332 nan 8.280 nan 0.000 0.504 218 D N -0.188 120.265 120.400 0.089 0.000 2.104 218 D HA -0.158 4.485 4.640 0.005 0.000 0.194 218 D C 2.233 178.569 176.300 0.060 0.000 0.994 218 D CA 1.347 55.490 54.000 0.238 0.000 0.830 218 D CB -0.282 40.745 40.800 0.378 0.000 0.959 218 D HN 0.205 nan 8.370 nan 0.000 0.452 219 I N 0.760 121.259 120.570 -0.118 0.000 2.406 219 I HA -0.068 4.105 4.170 0.005 0.000 0.249 219 I C 2.349 178.435 176.117 -0.052 0.000 1.122 219 I CA 0.503 61.708 61.300 -0.157 0.000 1.431 219 I CB -1.186 36.602 38.000 -0.353 0.000 1.087 219 I HN -0.120 nan 8.210 nan 0.000 0.424 220 A N 0.543 123.358 122.820 -0.008 0.000 2.015 220 A HA -0.179 4.144 4.320 0.005 0.000 0.219 220 A C 1.925 179.568 177.584 0.098 0.000 1.163 220 A CA 1.460 53.550 52.037 0.088 0.000 0.646 220 A CB -0.455 18.704 19.000 0.265 0.000 0.806 220 A HN 0.301 nan 8.150 nan 0.000 0.448 221 D N 0.269 120.735 120.400 0.109 0.000 2.144 221 D HA -0.125 4.518 4.640 0.005 0.000 0.199 221 D C 1.839 178.192 176.300 0.087 0.000 0.984 221 D CA 1.189 55.267 54.000 0.130 0.000 0.834 221 D CB -0.262 40.647 40.800 0.182 0.000 0.955 221 D HN 0.559 nan 8.370 nan 0.000 0.465 222 I N 0.436 121.028 120.570 0.036 0.000 2.202 222 I HA -0.199 3.974 4.170 0.005 0.000 0.242 222 I C 2.394 178.513 176.117 0.003 0.000 1.091 222 I CA 0.707 62.004 61.300 -0.005 0.000 1.368 222 I CB -0.199 37.785 38.000 -0.027 0.000 1.058 222 I HN -0.071 nan 8.210 nan 0.000 0.410 223 I N 0.930 121.506 120.570 0.010 0.000 2.286 223 I HA -0.311 3.862 4.170 0.005 0.000 0.248 223 I C 2.652 178.759 176.117 -0.016 0.000 1.115 223 I CA 1.362 62.680 61.300 0.030 0.000 1.392 223 I CB -0.385 37.666 38.000 0.084 0.000 1.065 223 I HN 0.215 nan 8.210 nan 0.000 0.418 224 K N 1.035 121.381 120.400 -0.091 0.000 2.074 224 K HA -0.206 4.117 4.320 0.005 0.000 0.209 224 K C 1.734 178.002 176.600 -0.554 0.000 1.048 224 K CA 1.937 58.027 56.287 -0.328 0.000 0.926 224 K CB -0.090 32.117 32.500 -0.487 0.000 0.713 224 K HN 0.196 nan 8.250 nan 0.000 0.444 225 F N 0.334 120.224 119.950 -0.099 0.000 2.746 225 F HA 0.105 4.634 4.527 0.005 0.000 0.297 225 F C 1.241 176.978 175.800 -0.105 0.000 1.113 225 F CA 0.100 58.014 58.000 -0.144 0.000 1.367 225 F CB 0.365 39.225 39.000 -0.233 0.000 1.111 225 F HN 0.003 nan 8.300 nan 0.000 0.590 226 D N -1.226 119.195 120.400 0.035 0.000 2.333 226 D HA 0.042 4.685 4.640 0.005 0.000 0.208 226 D C 1.675 177.977 176.300 0.004 0.000 0.984 226 D CA 1.026 55.037 54.000 0.017 0.000 0.873 226 D CB 0.199 41.001 40.800 0.002 0.000 0.935 226 D HN 0.143 nan 8.370 nan 0.000 0.521 227 T N -1.475 113.063 114.554 -0.027 0.000 3.449 227 T HA 0.069 4.422 4.350 0.005 0.000 0.268 227 T C 1.943 176.564 174.700 -0.131 0.000 0.996 227 T CA -0.041 62.021 62.100 -0.065 0.000 1.125 227 T CB -0.075 68.766 68.868 -0.044 0.000 1.172 227 T HN -0.188 nan 8.240 nan 0.000 0.430 228 V N 2.108 121.931 119.914 -0.151 0.000 2.237 228 V HA -0.144 3.979 4.120 0.005 0.000 0.245 228 V C 2.591 178.590 176.094 -0.158 0.000 1.046 228 V CA 1.770 63.955 62.300 -0.192 0.000 1.007 228 V CB -0.728 31.003 31.823 -0.155 0.000 0.638 228 V HN 0.274 nan 8.190 nan 0.000 0.445 229 V N 0.245 120.080 119.914 -0.133 0.000 2.379 229 V HA -0.096 4.027 4.120 0.005 0.000 0.245 229 V C 0.036 176.201 176.094 0.117 0.000 1.044 229 V CA 2.215 64.504 62.300 -0.019 0.000 1.036 229 V CB -1.696 30.137 31.823 0.016 0.000 0.664 229 V HN 0.511 nan 8.190 nan 0.000 0.453 230 P HA -0.136 nan 4.420 nan 0.000 0.215 230 P C 1.589 178.827 177.300 -0.103 0.000 1.153 230 P CA 1.306 64.489 63.100 0.138 0.000 0.853 230 P CB -0.074 31.731 31.700 0.174 0.000 0.788 231 K N -0.540 119.787 120.400 -0.121 0.000 2.148 231 K HA 0.027 4.351 4.320 0.005 0.000 0.204 231 K C 2.049 178.520 176.600 -0.214 0.000 1.050 231 K CA 1.329 57.508 56.287 -0.181 0.000 0.942 231 K CB -0.916 31.471 32.500 -0.189 0.000 0.724 231 K HN 0.069 nan 8.250 nan 0.000 0.446 232 A N 0.669 123.365 122.820 -0.206 0.000 1.898 232 A HA -0.109 4.214 4.320 0.005 0.000 0.216 232 A C 2.026 179.428 177.584 -0.303 0.000 1.181 232 A CA 1.085 52.976 52.037 -0.244 0.000 0.620 232 A CB -0.650 18.192 19.000 -0.263 0.000 0.819 232 A HN 0.152 nan 8.150 nan 0.000 0.442 233 F N 0.065 119.833 119.950 -0.304 0.000 2.171 233 F HA -0.123 4.407 4.527 0.005 0.000 0.300 233 F C 2.348 177.809 175.800 -0.564 0.000 1.090 233 F CA 1.700 59.468 58.000 -0.387 0.000 1.293 233 F CB -0.318 38.440 39.000 -0.404 0.000 1.013 233 F HN 0.379 nan 8.300 nan 0.000 0.486 234 E N 0.521 120.357 120.200 -0.606 0.000 2.058 234 E HA -0.226 4.127 4.350 0.005 0.000 0.194 234 E C 2.301 178.797 176.600 -0.174 0.000 0.997 234 E CA 1.535 57.670 56.400 -0.443 0.000 0.801 234 E CB -0.251 29.256 29.700 -0.322 0.000 0.746 234 E HN 0.392 nan 8.360 nan 0.000 0.450 235 I N 0.715 121.188 120.570 -0.161 0.000 2.202 235 I HA -0.258 3.915 4.170 0.005 0.000 0.242 235 I C 2.560 178.633 176.117 -0.073 0.000 1.091 235 I CA 1.058 62.296 61.300 -0.103 0.000 1.368 235 I CB -0.301 37.633 38.000 -0.111 0.000 1.058 235 I HN 0.159 nan 8.210 nan 0.000 0.410 236 A N 0.620 123.389 122.820 -0.085 0.000 1.940 236 A HA -0.285 4.038 4.320 0.005 0.000 0.219 236 A C 2.306 179.899 177.584 0.016 0.000 1.176 236 A CA 2.136 54.151 52.037 -0.036 0.000 0.631 236 A CB -0.535 18.440 19.000 -0.043 0.000 0.814 236 A HN 0.315 nan 8.150 nan 0.000 0.446 237 R N 0.764 121.281 120.500 0.030 0.000 2.057 237 R HA -0.102 4.241 4.340 0.005 0.000 0.229 237 R C 2.274 178.604 176.300 0.050 0.000 1.136 237 R CA 1.999 58.144 56.100 0.075 0.000 0.952 237 R CB -0.641 29.733 30.300 0.124 0.000 0.848 237 R HN 0.621 nan 8.270 nan 0.000 0.430 238 R N 0.209 120.725 120.500 0.027 0.000 2.316 238 R HA 0.018 4.361 4.340 0.005 0.000 0.202 238 R C 0.134 176.441 176.300 0.012 0.000 1.029 238 R CA 0.418 56.531 56.100 0.022 0.000 1.018 238 R CB -0.693 29.615 30.300 0.013 0.000 0.888 238 R HN 0.042 nan 8.270 nan 0.000 0.471 239 N N 3.313 122.017 118.700 0.006 0.000 2.374 239 N HA -0.026 4.717 4.740 0.005 0.000 0.269 239 N C -2.035 173.481 175.510 0.010 0.000 1.310 239 N CA -1.256 51.796 53.050 0.003 0.000 0.877 239 N CB 0.984 39.471 38.487 -0.000 0.000 1.096 239 N HN 0.216 nan 8.380 nan 0.000 0.484 240 P HA 0.256 nan 4.420 nan 0.000 0.205 240 P C -0.012 177.290 177.300 0.005 0.000 1.858 240 P CA -0.462 62.643 63.100 0.008 0.000 0.998 240 P CB -0.221 31.483 31.700 0.006 0.000 1.875 241 G N 1.234 110.037 108.800 0.005 0.000 2.393 241 G HA2 -0.281 3.682 3.960 0.005 0.000 0.299 241 G HA3 -0.281 3.682 3.960 0.005 0.000 0.299 241 G C -0.018 174.881 174.900 -0.002 0.000 0.990 241 G CA -0.035 45.067 45.100 0.002 0.000 1.118 241 G HN 0.488 nan 8.290 nan 0.000 0.513 242 E N 0.526 120.723 120.200 -0.005 0.000 2.392 242 E HA 0.323 4.676 4.350 0.005 0.000 0.256 242 E C -1.655 174.939 176.600 -0.009 0.000 1.145 242 E CA -1.390 55.006 56.400 -0.008 0.000 0.929 242 E CB 0.650 30.344 29.700 -0.011 0.000 0.998 242 E HN 0.253 nan 8.360 nan 0.000 0.442 243 P HA -0.008 nan 4.420 nan 0.000 0.271 243 P C -0.318 176.974 177.300 -0.015 0.000 1.216 243 P CA 0.076 63.169 63.100 -0.011 0.000 0.776 243 P CB 0.583 32.276 31.700 -0.011 0.000 0.881 244 D N 1.276 121.668 120.400 -0.015 0.000 2.269 244 D HA -0.105 4.538 4.640 0.005 0.000 0.208 244 D C 1.856 178.144 176.300 -0.020 0.000 0.963 244 D CA 0.750 54.739 54.000 -0.018 0.000 0.864 244 D CB 0.009 40.798 40.800 -0.017 0.000 0.936 244 D HN 0.489 nan 8.370 nan 0.000 0.505 245 R N 1.320 121.810 120.500 -0.018 0.000 2.075 245 R HA -0.107 4.236 4.340 0.005 0.000 0.232 245 R C 1.865 178.152 176.300 -0.021 0.000 1.126 245 R CA 1.311 57.400 56.100 -0.018 0.000 0.963 245 R CB -0.262 30.029 30.300 -0.016 0.000 0.858 245 R HN 0.112 nan 8.270 nan 0.000 0.435 246 E N 0.456 120.644 120.200 -0.020 0.000 2.107 246 E HA -0.109 4.244 4.350 0.005 0.000 0.191 246 E C 1.953 178.537 176.600 -0.027 0.000 0.982 246 E CA 1.134 57.521 56.400 -0.022 0.000 0.809 246 E CB 0.181 29.869 29.700 -0.019 0.000 0.756 246 E HN 0.260 nan 8.360 nan 0.000 0.459 247 V N 1.281 121.178 119.914 -0.028 0.000 2.307 247 V HA -0.230 3.894 4.120 0.005 0.000 0.245 247 V C 2.518 178.587 176.094 -0.042 0.000 1.045 247 V CA 1.892 64.171 62.300 -0.035 0.000 1.024 247 V CB -0.516 31.287 31.823 -0.034 0.000 0.651 247 V HN 0.259 nan 8.190 nan 0.000 0.449 248 R N -0.487 119.991 120.500 -0.037 0.000 2.091 248 R HA -0.132 4.212 4.340 0.005 0.000 0.238 248 R C 2.274 178.552 176.300 -0.038 0.000 1.136 248 R CA 1.499 57.576 56.100 -0.038 0.000 0.959 248 R CB -0.448 29.834 30.300 -0.031 0.000 0.856 248 R HN 0.425 nan 8.270 nan 0.000 0.437 249 L N -0.200 121.004 121.223 -0.033 0.000 2.093 249 L HA -0.125 4.218 4.340 0.005 0.000 0.208 249 L C 2.611 179.457 176.870 -0.040 0.000 1.085 249 L CA 1.229 56.050 54.840 -0.032 0.000 0.755 249 L CB -0.446 41.597 42.059 -0.028 0.000 0.904 249 L HN 0.214 nan 8.230 nan 0.000 0.435 250 A N -1.037 121.757 122.820 -0.044 0.000 1.968 250 A HA -0.173 4.150 4.320 0.005 0.000 0.217 250 A C 2.390 179.934 177.584 -0.068 0.000 1.169 250 A CA 1.467 53.472 52.037 -0.052 0.000 0.638 250 A CB -1.027 17.943 19.000 -0.049 0.000 0.812 250 A HN 0.528 nan 8.150 nan 0.000 0.446 251 c N -0.768 117.790 118.600 -0.070 0.000 2.429 251 c HA -0.087 4.486 4.570 0.005 0.000 0.277 251 c C 2.796 176.842 174.090 -0.074 0.000 1.262 251 c CA 1.042 57.320 56.329 -0.086 0.000 1.733 251 c CB -1.325 41.134 42.510 -0.086 0.000 2.010 251 c HN 0.600 nan 8.230 nan 0.000 0.483 252 R N 0.775 121.246 120.500 -0.048 0.000 2.096 252 R HA -0.112 4.232 4.340 0.005 0.000 0.235 252 R C 0.933 177.227 176.300 -0.010 0.000 1.127 252 R CA 1.324 57.411 56.100 -0.021 0.000 0.968 252 R CB -0.370 29.919 30.300 -0.019 0.000 0.861 252 R HN 0.506 nan 8.270 nan 0.000 0.440 253 D N 0.657 121.033 120.400 -0.039 0.000 2.323 253 D HA -0.005 4.638 4.640 0.005 0.000 0.239 253 D C 1.480 177.747 176.300 -0.055 0.000 1.129 253 D CA 0.213 54.185 54.000 -0.046 0.000 0.865 253 D CB -0.065 40.700 40.800 -0.059 0.000 0.913 253 D HN 0.403 nan 8.370 nan 0.000 0.517 254 I N -3.272 117.229 120.570 -0.115 0.000 2.614 254 I HA -0.144 4.029 4.170 0.005 0.000 0.258 254 I C 1.268 177.222 176.117 -0.271 0.000 1.189 254 I CA 1.023 62.177 61.300 -0.243 0.000 1.462 254 I CB -0.465 37.300 38.000 -0.392 0.000 1.092 254 I HN -0.212 nan 8.210 nan 0.000 0.442 255 F N 1.531 121.499 119.950 0.031 0.000 2.811 255 F HA 0.213 4.743 4.527 0.005 0.000 0.301 255 F C 2.279 178.208 175.800 0.215 0.000 1.151 255 F CA 0.326 58.395 58.000 0.114 0.000 1.412 255 F CB -0.437 38.657 39.000 0.158 0.000 1.113 255 F HN -0.095 nan 8.300 nan 0.000 0.579 256 R N -0.254 120.373 120.500 0.212 0.000 2.235 256 R HA -0.026 4.317 4.340 0.005 0.000 0.213 256 R C 1.200 177.598 176.300 0.164 0.000 1.059 256 R CA 0.545 56.762 56.100 0.196 0.000 0.997 256 R CB -0.267 30.047 30.300 0.023 0.000 0.884 256 R HN 0.174 nan 8.270 nan 0.000 0.462 257 S N 0.675 116.434 115.700 0.099 0.000 2.531 257 S HA 0.007 4.480 4.470 0.005 0.000 0.279 257 S C 1.426 176.074 174.600 0.081 0.000 1.305 257 S CA -0.227 58.010 58.200 0.063 0.000 1.058 257 S CB 1.508 64.715 63.200 0.012 0.000 0.899 257 S HN 0.303 nan 8.310 nan 0.000 0.493 258 S N 4.814 120.553 115.700 0.065 0.000 2.399 258 S HA -0.101 4.372 4.470 0.005 0.000 0.231 258 S C 1.644 176.267 174.600 0.039 0.000 1.022 258 S CA 0.505 58.737 58.200 0.053 0.000 0.983 258 S CB -0.372 62.853 63.200 0.041 0.000 0.803 258 S HN 0.779 nan 8.310 nan 0.000 0.480 259 K N 1.155 121.573 120.400 0.030 0.000 2.026 259 K HA -0.021 4.302 4.320 0.005 0.000 0.208 259 K C 2.409 179.024 176.600 0.026 0.000 1.048 259 K CA 1.683 57.983 56.287 0.021 0.000 0.929 259 K CB -1.314 31.194 32.500 0.013 0.000 0.713 259 K HN 0.453 nan 8.250 nan 0.000 0.439 260 T N 2.760 117.332 114.554 0.029 0.000 2.652 260 T HA -0.096 4.257 4.350 0.005 0.000 0.267 260 T C 2.113 176.864 174.700 0.084 0.000 1.039 260 T CA 1.136 63.261 62.100 0.041 0.000 1.153 260 T CB -0.295 68.581 68.868 0.014 0.000 0.863 260 T HN 0.097 nan 8.240 nan 0.000 0.428 261 L N 0.771 122.053 121.223 0.098 0.000 2.042 261 L HA -0.116 4.227 4.340 0.005 0.000 0.210 261 L C 2.966 179.858 176.870 0.037 0.000 1.076 261 L CA 1.233 56.122 54.840 0.082 0.000 0.749 261 L CB -0.641 41.448 42.059 0.050 0.000 0.893 261 L HN 0.250 nan 8.230 nan 0.000 0.432 262 A N -0.226 122.611 122.820 0.027 0.000 2.125 262 A HA -0.182 4.141 4.320 0.005 0.000 0.219 262 A C 2.200 179.794 177.584 0.017 0.000 1.156 262 A CA 1.357 53.402 52.037 0.013 0.000 0.671 262 A CB -0.300 18.706 19.000 0.010 0.000 0.794 262 A HN 0.362 nan 8.150 nan 0.000 0.459 263 K N -0.447 119.970 120.400 0.027 0.000 2.365 263 K HA 0.198 4.521 4.320 0.005 0.000 0.197 263 K C 1.476 178.092 176.600 0.027 0.000 1.042 263 K CA 0.327 56.630 56.287 0.026 0.000 0.987 263 K CB -0.105 32.413 32.500 0.029 0.000 0.779 263 K HN 0.462 nan 8.250 nan 0.000 0.484 264 L N 0.502 121.742 121.223 0.028 0.000 2.044 264 L HA -0.113 4.230 4.340 0.005 0.000 0.205 264 L C 2.233 179.112 176.870 0.016 0.000 1.075 264 L CA 1.198 56.050 54.840 0.020 0.000 0.747 264 L CB -0.429 41.638 42.059 0.014 0.000 0.903 264 L HN 0.128 nan 8.230 nan 0.000 0.435 265 I N 0.098 120.679 120.570 0.018 0.000 2.179 265 I HA -0.189 3.984 4.170 0.005 0.000 0.242 265 I C -0.352 175.799 176.117 0.056 0.000 1.088 265 I CA 1.395 62.719 61.300 0.041 0.000 1.357 265 I CB -1.347 36.668 38.000 0.024 0.000 1.051 265 I HN 0.193 nan 8.210 nan 0.000 0.409 266 P HA -0.163 nan 4.420 nan 0.000 0.218 266 P C 1.784 179.109 177.300 0.041 0.000 1.149 266 P CA 1.024 64.148 63.100 0.041 0.000 0.817 266 P CB -0.009 31.707 31.700 0.027 0.000 0.785 267 L N -0.556 120.685 121.223 0.029 0.000 2.017 267 L HA -0.145 4.198 4.340 0.005 0.000 0.208 267 L C 2.146 179.028 176.870 0.020 0.000 1.073 267 L CA 1.846 56.697 54.840 0.017 0.000 0.745 267 L CB -1.355 40.707 42.059 0.005 0.000 0.894 267 L HN -0.155 nan 8.230 nan 0.000 0.432 268 I N -0.149 120.439 120.570 0.031 0.000 2.127 268 I HA -0.273 3.900 4.170 0.005 0.000 0.241 268 I C 2.542 178.721 176.117 0.103 0.000 1.075 268 I CA 1.406 62.742 61.300 0.059 0.000 1.334 268 I CB -0.600 37.467 38.000 0.113 0.000 1.040 268 I HN 0.322 nan 8.210 nan 0.000 0.405 269 E N 0.450 120.735 120.200 0.142 0.000 2.085 269 E HA -0.280 4.073 4.350 0.005 0.000 0.194 269 E C 1.757 178.415 176.600 0.095 0.000 0.994 269 E CA 1.557 58.050 56.400 0.155 0.000 0.801 269 E CB -0.490 29.296 29.700 0.143 0.000 0.743 269 E HN 0.475 nan 8.360 nan 0.000 0.453 270 D N 0.316 120.751 120.400 0.059 0.000 2.104 270 D HA -0.124 4.519 4.640 0.005 0.000 0.194 270 D C 2.018 178.324 176.300 0.010 0.000 0.994 270 D CA 0.867 54.887 54.000 0.034 0.000 0.830 270 D CB 0.038 40.852 40.800 0.023 0.000 0.959 270 D HN -0.060 nan 8.370 nan 0.000 0.452 271 V N 0.432 120.341 119.914 -0.008 0.000 2.255 271 V HA -0.245 3.878 4.120 0.005 0.000 0.247 271 V C 2.640 178.657 176.094 -0.129 0.000 1.051 271 V CA 1.446 63.712 62.300 -0.057 0.000 1.018 271 V CB -0.483 31.310 31.823 -0.050 0.000 0.641 271 V HN 0.313 nan 8.190 nan 0.000 0.445 272 L N -0.117 121.033 121.223 -0.122 0.000 2.217 272 L HA -0.061 4.282 4.340 0.005 0.000 0.211 272 L C 2.561 179.377 176.870 -0.091 0.000 1.107 272 L CA 1.188 55.891 54.840 -0.228 0.000 0.783 272 L CB -0.693 41.229 42.059 -0.227 0.000 0.919 272 L HN 0.363 nan 8.230 nan 0.000 0.442 273 A N 0.100 122.945 122.820 0.042 0.000 2.121 273 A HA -0.011 4.312 4.320 0.005 0.000 0.218 273 A C 2.393 179.996 177.584 0.031 0.000 1.154 273 A CA 1.202 53.299 52.037 0.100 0.000 0.679 273 A CB -0.427 18.629 19.000 0.094 0.000 0.795 273 A HN 0.369 nan 8.150 nan 0.000 0.458 274 A N -0.504 122.303 122.820 -0.022 0.000 2.216 274 A HA 0.232 4.555 4.320 0.005 0.000 0.214 274 A C 2.099 179.662 177.584 -0.035 0.000 1.160 274 A CA 1.242 53.263 52.037 -0.025 0.000 0.725 274 A CB -0.904 18.074 19.000 -0.036 0.000 0.784 274 A HN 0.643 nan 8.150 nan 0.000 0.472 275 G N -0.851 107.913 108.800 -0.059 0.000 2.509 275 G HA2 0.026 3.989 3.960 0.005 0.000 0.218 275 G HA3 0.026 3.989 3.960 0.005 0.000 0.218 275 G C 0.577 175.474 174.900 -0.003 0.000 1.124 275 G CA 0.774 45.842 45.100 -0.053 0.000 0.776 275 G HN 0.661 nan 8.290 nan 0.000 0.547 276 E N -1.531 118.684 120.200 0.025 0.000 3.628 276 E HA -0.158 4.195 4.350 0.005 0.000 0.309 276 E C -0.260 176.379 176.600 0.065 0.000 0.839 276 E CA 0.392 56.817 56.400 0.041 0.000 1.123 276 E CB -1.420 28.294 29.700 0.024 0.000 1.568 276 E HN 0.344 nan 8.360 nan 0.000 0.440 277 I N 1.448 122.080 120.570 0.104 0.000 2.472 277 I HA 0.120 4.293 4.170 0.005 0.000 0.290 277 I C 1.050 177.288 176.117 0.201 0.000 1.016 277 I CA -0.361 61.032 61.300 0.155 0.000 1.348 277 I CB 0.878 39.004 38.000 0.209 0.000 1.417 277 I HN 0.022 nan 8.210 nan 0.000 0.521 278 Q N 7.881 127.752 119.800 0.118 0.000 2.255 278 Q HA 0.150 4.493 4.340 0.005 0.000 0.280 278 Q C -2.264 173.716 176.000 -0.033 0.000 1.068 278 Q CA -0.638 55.193 55.803 0.047 0.000 0.911 278 Q CB 0.291 29.039 28.738 0.017 0.000 1.157 278 Q HN 0.322 nan 8.270 nan 0.000 0.380 279 P HA 0.227 nan 4.420 nan 0.000 0.274 279 P C -2.324 174.738 177.300 -0.396 0.000 1.231 279 P CA -1.108 61.686 63.100 -0.509 0.000 0.790 279 P CB -0.085 31.458 31.700 -0.263 0.000 0.951 280 P HA 0.000 nan 4.420 nan 0.000 0.216 280 P CA 0.000 62.952 63.100 -0.246 0.000 0.800 280 P CB 0.000 31.575 31.700 -0.208 0.000 0.726