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 2cz3_1_B DATA FIRST_RESID 4 DATA SEQUENCE GKPILYSYFR SSCSWRVRIA LALKGIDYEI VPINXXXXXG QQFTEEFQTL DATA SEQUENCE NPXKQVPALK IDGITIVQSL AIXEYLEETR PIPRLLPQDP QKRAIVRXIS DATA SEQUENCE DLIASGIQPL QNXXXXXXXX XENQXQWAQK VITSGFNALE KILQSTAGKY DATA SEQUENCE CVGDEVSXAD VCLVPQVANA ERFKVDLSPY PTISHINKEL LALEVFQVSH DATA SEQUENCE PRRQPDTPAE LR 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.925 174.900 0.042 0.000 0.946 4 G CA 0.000 45.120 45.100 0.033 0.000 0.502 5 K N 1.110 121.535 120.400 0.042 0.000 2.126 5 K HA 0.466 4.786 4.320 -0.000 0.000 0.257 5 K C -2.239 174.405 176.600 0.074 0.000 1.007 5 K CA -1.320 55.001 56.287 0.058 0.000 0.928 5 K CB 0.962 33.492 32.500 0.050 0.000 1.013 5 K HN 0.233 nan 8.250 nan 0.000 0.473 6 P HA 0.094 nan 4.420 nan 0.000 0.269 6 P C -0.725 176.643 177.300 0.112 0.000 1.209 6 P CA 0.065 63.228 63.100 0.104 0.000 0.776 6 P CB 0.356 32.121 31.700 0.108 0.000 0.876 7 I N 2.473 123.088 120.570 0.076 0.000 2.339 7 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 7 I C -0.201 175.901 176.117 -0.025 0.000 0.994 7 I CA -0.760 60.535 61.300 -0.007 0.000 1.191 7 I CB 1.183 39.144 38.000 -0.066 0.000 1.343 7 I HN 0.141 nan 8.210 nan 0.000 0.458 8 L N 8.333 129.555 121.223 -0.001 0.000 2.272 8 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 8 L C -1.123 175.700 176.870 -0.078 0.000 1.032 8 L CA -0.130 54.725 54.840 0.026 0.000 0.810 8 L CB 0.338 42.426 42.059 0.048 0.000 1.205 8 L HN 0.293 nan 8.230 nan 0.000 0.422 9 Y N 3.701 124.109 120.300 0.179 0.000 2.336 9 Y HA 0.575 5.125 4.550 -0.000 0.000 0.335 9 Y C 0.756 176.760 175.900 0.173 0.000 1.046 9 Y CA 0.227 58.430 58.100 0.172 0.000 1.198 9 Y CB 1.437 40.039 38.460 0.237 0.000 1.182 9 Y HN 0.678 nan 8.280 nan 0.000 0.502 10 S N 2.778 118.629 115.700 0.253 0.000 2.618 10 S HA 0.625 5.095 4.470 -0.000 0.000 0.277 10 S C -2.256 172.505 174.600 0.269 0.000 1.138 10 S CA -0.579 57.755 58.200 0.224 0.000 0.844 10 S CB 1.038 64.338 63.200 0.166 0.000 1.127 10 S HN 0.460 nan 8.310 nan 0.000 0.474 11 Y N 3.094 123.443 120.300 0.082 0.000 2.406 11 Y HA 0.416 4.966 4.550 -0.000 0.000 0.340 11 Y C 0.582 176.472 175.900 -0.017 0.000 0.975 11 Y CA -1.528 56.593 58.100 0.035 0.000 1.056 11 Y CB 1.011 39.458 38.460 -0.022 0.000 1.210 11 Y HN 0.739 nan 8.280 nan 0.000 0.448 12 F N 3.085 122.653 119.950 -0.638 0.000 2.202 12 F HA 0.001 4.528 4.527 0.000 0.000 0.301 12 F C 1.532 177.089 175.800 -0.404 0.000 1.082 12 F CA 1.462 59.174 58.000 -0.479 0.000 1.313 12 F CB -0.128 38.590 39.000 -0.470 0.000 1.024 12 F HN 0.473 nan 8.300 nan 0.000 0.495 13 R N 0.491 120.139 120.500 -1.421 0.000 2.280 13 R HA 0.124 4.464 4.340 -0.000 0.000 0.195 13 R C 0.710 176.909 176.300 -0.168 0.000 0.935 13 R CA 0.337 55.979 56.100 -0.764 0.000 1.033 13 R CB 0.024 29.807 30.300 -0.863 0.000 0.964 13 R HN 0.284 nan 8.270 nan 0.000 0.489 14 S N 0.713 116.414 115.700 0.003 0.000 2.465 14 S HA -0.003 4.467 4.470 -0.000 0.000 0.280 14 S C 1.287 175.971 174.600 0.141 0.000 1.232 14 S CA -0.254 58.020 58.200 0.124 0.000 1.066 14 S CB 1.041 64.352 63.200 0.185 0.000 0.929 14 S HN 0.384 nan 8.310 nan 0.000 0.494 15 S N 3.970 119.769 115.700 0.165 0.000 2.419 15 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 15 S C 1.944 176.664 174.600 0.200 0.000 1.016 15 S CA 1.009 59.350 58.200 0.235 0.000 0.974 15 S CB -0.956 62.363 63.200 0.198 0.000 0.786 15 S HN 0.811 nan 8.310 nan 0.000 0.492 16 C N 1.707 121.095 119.300 0.147 0.000 2.429 16 C HA 0.025 4.485 4.460 -0.000 0.000 0.277 16 C C 3.257 178.330 174.990 0.138 0.000 1.262 16 C CA 1.044 60.133 59.018 0.119 0.000 1.733 16 C CB -1.584 26.213 27.740 0.096 0.000 2.010 16 C HN 0.643 nan 8.230 nan 0.000 0.483 17 S N -0.683 115.114 115.700 0.162 0.000 2.382 17 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 17 S C 1.518 176.245 174.600 0.213 0.000 1.027 17 S CA 1.179 59.478 58.200 0.165 0.000 0.991 17 S CB -0.347 62.951 63.200 0.164 0.000 0.823 17 S HN 0.786 nan 8.310 nan 0.000 0.469 18 W N 2.940 124.251 121.300 0.019 0.000 2.358 18 W HA 0.006 4.666 4.660 0.000 0.000 0.303 18 W C 2.105 178.615 176.519 -0.016 0.000 1.208 18 W CA 0.732 58.079 57.345 0.004 0.000 1.274 18 W CB -0.825 28.636 29.460 0.001 0.000 1.138 18 W HN 0.217 nan 8.180 nan 0.000 0.515 19 R N -0.485 120.102 120.500 0.146 0.000 2.113 19 R HA -0.203 4.137 4.340 -0.000 0.000 0.244 19 R C 2.048 178.336 176.300 -0.019 0.000 1.142 19 R CA 2.303 58.395 56.100 -0.013 0.000 0.953 19 R CB -1.069 29.233 30.300 0.004 0.000 0.860 19 R HN 0.072 nan 8.270 nan 0.000 0.438 20 V N 0.727 120.654 119.914 0.022 0.000 2.548 20 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 20 V C 2.237 178.285 176.094 -0.077 0.000 1.055 20 V CA 1.528 63.810 62.300 -0.031 0.000 1.065 20 V CB -0.456 31.356 31.823 -0.018 0.000 0.681 20 V HN 0.299 nan 8.190 nan 0.000 0.462 21 R N -0.330 120.179 120.500 0.016 0.000 2.092 21 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 21 R C 2.214 178.531 176.300 0.027 0.000 1.119 21 R CA 1.417 57.545 56.100 0.047 0.000 0.970 21 R CB -0.359 30.077 30.300 0.226 0.000 0.864 21 R HN 0.431 nan 8.270 nan 0.000 0.440 22 I N 0.508 121.057 120.570 -0.034 0.000 2.202 22 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 22 I C 2.551 178.531 176.117 -0.228 0.000 1.091 22 I CA 1.320 62.467 61.300 -0.255 0.000 1.368 22 I CB -0.283 37.366 38.000 -0.584 0.000 1.058 22 I HN 0.146 nan 8.210 nan 0.000 0.410 23 A N 0.424 123.143 122.820 -0.169 0.000 1.969 23 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 23 A C 2.282 179.807 177.584 -0.099 0.000 1.169 23 A CA 1.145 53.104 52.037 -0.130 0.000 0.635 23 A CB -0.688 18.254 19.000 -0.096 0.000 0.810 23 A HN 0.356 nan 8.150 nan 0.000 0.445 24 L N -0.830 120.323 121.223 -0.117 0.000 2.027 24 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 24 L C 3.097 179.967 176.870 -0.001 0.000 1.074 24 L CA 1.110 55.884 54.840 -0.111 0.000 0.745 24 L CB -0.484 41.360 42.059 -0.359 0.000 0.898 24 L HN 0.421 nan 8.230 nan 0.000 0.433 25 A N -0.380 122.456 122.820 0.027 0.000 1.933 25 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 25 A C 2.175 179.758 177.584 -0.001 0.000 1.175 25 A CA 1.413 53.484 52.037 0.056 0.000 0.628 25 A CB -0.595 18.441 19.000 0.060 0.000 0.814 25 A HN 0.302 nan 8.150 nan 0.000 0.444 26 L N -0.171 121.018 121.223 -0.057 0.000 2.017 26 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 26 L C 1.819 178.671 176.870 -0.029 0.000 1.073 26 L CA 1.988 56.792 54.840 -0.060 0.000 0.745 26 L CB -0.405 41.592 42.059 -0.104 0.000 0.894 26 L HN 0.307 nan 8.230 nan 0.000 0.432 27 K N -0.380 120.004 120.400 -0.027 0.000 2.522 27 K HA 0.208 4.528 4.320 -0.000 0.000 0.194 27 K C 0.947 177.549 176.600 0.004 0.000 1.026 27 K CA 0.548 56.825 56.287 -0.016 0.000 1.119 27 K CB -0.357 32.127 32.500 -0.026 0.000 0.856 27 K HN 0.495 nan 8.250 nan 0.000 0.513 28 G N 2.076 110.886 108.800 0.017 0.000 2.225 28 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 28 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 28 G C 0.067 174.997 174.900 0.050 0.000 1.024 28 G CA 0.015 45.135 45.100 0.032 0.000 0.784 28 G HN 0.327 nan 8.290 nan 0.000 0.507 29 I N 0.976 121.587 120.570 0.068 0.000 2.352 29 I HA 0.213 4.383 4.170 -0.000 0.000 0.290 29 I C -0.144 176.084 176.117 0.185 0.000 1.036 29 I CA -0.736 60.622 61.300 0.096 0.000 1.336 29 I CB 0.759 38.801 38.000 0.070 0.000 1.407 29 I HN -0.077 nan 8.210 nan 0.000 0.497 30 D N 6.754 127.237 120.400 0.138 0.000 2.351 30 D HA 0.287 4.927 4.640 -0.000 0.000 0.251 30 D C -0.628 175.791 176.300 0.198 0.000 1.137 30 D CA 0.448 54.520 54.000 0.120 0.000 0.879 30 D CB 0.932 41.754 40.800 0.037 0.000 1.181 30 D HN 0.426 nan 8.370 nan 0.000 0.448 31 Y N -1.415 118.884 120.300 -0.002 0.000 2.644 31 Y HA 0.564 5.114 4.550 0.000 0.000 0.338 31 Y C -0.733 175.152 175.900 -0.024 0.000 1.119 31 Y CA -1.167 56.928 58.100 -0.008 0.000 1.060 31 Y CB 1.255 39.714 38.460 -0.001 0.000 1.294 31 Y HN 0.045 nan 8.280 nan 0.000 0.472 32 E N 2.613 122.823 120.200 0.017 0.000 2.171 32 E HA 0.456 4.806 4.350 -0.000 0.000 0.271 32 E C -0.971 175.614 176.600 -0.025 0.000 0.916 32 E CA -0.734 55.614 56.400 -0.085 0.000 0.774 32 E CB 2.766 32.435 29.700 -0.053 0.000 1.128 32 E HN 0.587 nan 8.360 nan 0.000 0.403 33 I N 1.500 122.018 120.570 -0.087 0.000 2.331 33 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 33 I C -0.193 175.865 176.117 -0.099 0.000 0.998 33 I CA -1.083 60.202 61.300 -0.026 0.000 1.267 33 I CB 1.292 39.290 38.000 -0.004 0.000 1.386 33 I HN 0.132 nan 8.210 nan 0.000 0.476 34 V N 7.788 127.607 119.914 -0.159 0.000 2.275 34 V HA 0.279 4.399 4.120 -0.000 0.000 0.272 34 V C -2.195 173.894 176.094 -0.009 0.000 1.028 34 V CA -1.621 60.590 62.300 -0.149 0.000 0.810 34 V CB 0.981 32.640 31.823 -0.272 0.000 1.043 34 V HN 0.601 nan 8.190 nan 0.000 0.453 35 P HA 0.309 nan 4.420 nan 0.000 0.272 35 P C -0.642 176.723 177.300 0.108 0.000 1.230 35 P CA -0.101 63.052 63.100 0.088 0.000 0.788 35 P CB 0.812 32.551 31.700 0.065 0.000 0.949 36 I N 1.299 121.982 120.570 0.188 0.000 2.828 36 I HA 0.302 4.472 4.170 -0.000 0.000 0.302 36 I C 0.582 176.792 176.117 0.154 0.000 1.101 36 I CA -1.036 60.337 61.300 0.122 0.000 1.031 36 I CB 1.586 39.590 38.000 0.006 0.000 1.231 36 I HN 0.319 nan 8.210 nan 0.000 0.427 44 Q N -0.798 119.062 119.800 0.100 0.000 2.432 44 Q HA 0.145 4.485 4.340 -0.000 0.000 0.205 44 Q C 2.403 178.443 176.000 0.067 0.000 0.945 44 Q CA 1.067 56.907 55.803 0.062 0.000 0.924 44 Q CB 0.101 28.860 28.738 0.036 0.000 1.016 44 Q HN 0.628 nan 8.270 nan 0.000 0.503 45 Q N -0.848 119.017 119.800 0.108 0.000 1.993 45 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 45 Q C 1.596 177.693 176.000 0.161 0.000 0.984 45 Q CA 1.766 57.641 55.803 0.119 0.000 0.837 45 Q CB -0.162 28.652 28.738 0.127 0.000 0.902 45 Q HN 0.523 nan 8.270 nan 0.000 0.423 46 F N 0.394 120.385 119.950 0.068 0.000 2.325 46 F HA -0.051 4.476 4.527 -0.000 0.000 0.299 46 F C 1.813 177.669 175.800 0.093 0.000 1.090 46 F CA 1.312 59.372 58.000 0.099 0.000 1.392 46 F CB -0.216 38.842 39.000 0.096 0.000 1.053 46 F HN -0.104 nan 8.300 nan 0.000 0.521 47 T N -0.056 114.314 114.554 -0.305 0.000 2.812 47 T HA -0.122 4.228 4.350 -0.000 0.000 0.264 47 T C 1.644 176.229 174.700 -0.190 0.000 1.042 47 T CA 1.469 63.359 62.100 -0.350 0.000 1.140 47 T CB -0.261 68.525 68.868 -0.136 0.000 0.870 47 T HN 0.335 nan 8.240 nan 0.000 0.445 48 E N 1.160 121.300 120.200 -0.101 0.000 2.033 48 E HA -0.184 4.166 4.350 -0.000 0.000 0.199 48 E C 2.299 178.842 176.600 -0.095 0.000 1.011 48 E CA 1.484 57.839 56.400 -0.075 0.000 0.815 48 E CB -0.035 29.649 29.700 -0.027 0.000 0.755 48 E HN 0.567 nan 8.360 nan 0.000 0.451 49 E N -0.309 119.853 120.200 -0.064 0.000 2.058 49 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 49 E C 1.906 178.400 176.600 -0.175 0.000 0.997 49 E CA 1.051 57.422 56.400 -0.047 0.000 0.801 49 E CB -0.246 29.505 29.700 0.086 0.000 0.746 49 E HN 0.214 nan 8.360 nan 0.000 0.450 50 F N 2.031 121.659 119.950 -0.537 0.000 2.091 50 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 50 F C 1.946 177.476 175.800 -0.449 0.000 1.103 50 F CA 1.621 59.155 58.000 -0.777 0.000 1.228 50 F CB -0.134 38.340 39.000 -0.877 0.000 0.984 50 F HN -0.062 nan 8.300 nan 0.000 0.477 51 Q N 0.166 119.707 119.800 -0.432 0.000 2.403 51 Q HA 0.035 4.375 4.340 -0.000 0.000 0.203 51 Q C 0.593 176.427 176.000 -0.277 0.000 0.932 51 Q CA 0.659 56.206 55.803 -0.426 0.000 0.945 51 Q CB -0.523 28.045 28.738 -0.283 0.000 1.045 51 Q HN 0.448 nan 8.270 nan 0.000 0.511 52 T N -1.412 113.012 114.554 -0.218 0.000 2.834 52 T HA 0.117 4.467 4.350 -0.000 0.000 0.298 52 T C 0.850 175.455 174.700 -0.157 0.000 0.966 52 T CA -0.485 61.528 62.100 -0.146 0.000 1.141 52 T CB 0.646 69.458 68.868 -0.092 0.000 0.905 52 T HN 0.182 nan 8.240 nan 0.000 0.535 53 L N 1.165 122.308 121.223 -0.132 0.000 3.976 53 L HA -0.173 4.167 4.340 -0.000 0.000 0.418 53 L C 0.438 177.210 176.870 -0.163 0.000 1.177 53 L CA 1.174 55.940 54.840 -0.124 0.000 0.968 53 L CB -2.497 39.504 42.059 -0.098 0.000 1.933 53 L HN 1.030 nan 8.230 nan 0.000 0.976 54 N N -0.595 117.972 118.700 -0.222 0.000 2.679 54 N HA 0.334 5.074 4.740 -0.000 0.000 0.240 54 N C -2.535 172.786 175.510 -0.316 0.000 1.537 54 N CA -0.922 51.951 53.050 -0.295 0.000 0.793 54 N CB 1.160 39.380 38.487 -0.446 0.000 1.391 54 N HN -0.004 nan 8.380 nan 0.000 0.524 58 Q N 1.641 121.294 119.800 -0.244 0.000 2.230 58 Q HA 0.509 4.849 4.340 -0.000 0.000 0.248 58 Q C -0.490 175.586 176.000 0.127 0.000 0.915 58 Q CA -0.690 55.090 55.803 -0.038 0.000 0.900 58 Q CB 1.680 30.370 28.738 -0.080 0.000 1.229 58 Q HN 0.206 nan 8.270 nan 0.000 0.439 59 V N 0.638 120.665 119.914 0.188 0.000 2.823 59 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 59 V C -2.661 173.526 176.094 0.154 0.000 1.072 59 V CA -2.305 60.140 62.300 0.242 0.000 0.937 59 V CB 1.407 33.402 31.823 0.287 0.000 1.013 59 V HN 0.742 nan 8.190 nan 0.000 0.430 60 P HA 0.623 nan 4.420 nan 0.000 0.277 60 P C -0.674 176.733 177.300 0.179 0.000 1.240 60 P CA -0.110 63.100 63.100 0.185 0.000 0.798 60 P CB 1.514 33.294 31.700 0.133 0.000 0.979 61 A N 1.971 124.956 122.820 0.275 0.000 2.386 61 A HA 0.684 5.004 4.320 -0.000 0.000 0.311 61 A C -1.547 176.217 177.584 0.300 0.000 1.068 61 A CA -0.657 51.523 52.037 0.238 0.000 0.743 61 A CB 1.091 20.219 19.000 0.214 0.000 1.258 61 A HN 0.510 nan 8.150 nan 0.000 0.429 62 L N 1.592 122.922 121.223 0.178 0.000 2.376 62 L HA 0.510 4.850 4.340 -0.000 0.000 0.275 62 L C -0.726 176.212 176.870 0.114 0.000 0.987 62 L CA -0.178 54.741 54.840 0.131 0.000 0.828 62 L CB 1.673 43.757 42.059 0.042 0.000 1.249 62 L HN 0.616 nan 8.230 nan 0.000 0.409 63 K N 6.969 127.461 120.400 0.153 0.000 2.281 63 K HA 0.558 4.878 4.320 -0.000 0.000 0.272 63 K C -1.243 175.404 176.600 0.078 0.000 1.048 63 K CA -0.372 55.988 56.287 0.121 0.000 0.898 63 K CB 1.708 34.323 32.500 0.191 0.000 1.128 63 K HN 0.671 nan 8.250 nan 0.000 0.460 64 I N 2.020 122.615 120.570 0.042 0.000 2.722 64 I HA 0.079 4.249 4.170 -0.000 0.000 0.292 64 I C -1.139 175.019 176.117 0.069 0.000 1.267 64 I CA -0.311 61.031 61.300 0.070 0.000 1.036 64 I CB 1.670 39.734 38.000 0.107 0.000 1.281 64 I HN 0.614 nan 8.210 nan 0.000 0.423 65 D N 5.407 125.868 120.400 0.101 0.000 2.772 65 D HA -0.182 4.458 4.640 -0.000 0.000 0.233 65 D C 0.908 177.246 176.300 0.063 0.000 1.143 65 D CA 1.725 55.788 54.000 0.105 0.000 0.700 65 D CB -1.406 39.510 40.800 0.194 0.000 1.076 65 D HN 1.301 nan 8.370 nan 0.000 0.430 66 G N -0.618 108.210 108.800 0.047 0.000 2.162 66 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 66 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 66 G C 0.454 175.361 174.900 0.011 0.000 0.976 66 G CA 0.848 45.968 45.100 0.032 0.000 0.655 66 G HN 0.870 nan 8.290 nan 0.000 0.533 67 I N -3.731 116.830 120.570 -0.014 0.000 3.239 67 I HA 0.919 5.089 4.170 -0.000 0.000 0.314 67 I C -0.265 175.817 176.117 -0.057 0.000 1.126 67 I CA -1.230 60.040 61.300 -0.050 0.000 0.973 67 I CB 2.086 40.028 38.000 -0.097 0.000 1.252 67 I HN -0.060 nan 8.210 nan 0.000 0.463 68 T N 3.258 117.770 114.554 -0.070 0.000 2.824 68 T HA 0.693 5.043 4.350 -0.000 0.000 0.282 68 T C -0.438 174.204 174.700 -0.097 0.000 0.993 68 T CA -0.241 61.825 62.100 -0.055 0.000 0.967 68 T CB 1.226 70.067 68.868 -0.044 0.000 0.960 68 T HN 0.419 nan 8.240 nan 0.000 0.441 69 I N 3.249 123.767 120.570 -0.087 0.000 2.478 69 I HA 0.519 4.689 4.170 -0.000 0.000 0.287 69 I C 0.106 176.197 176.117 -0.044 0.000 1.042 69 I CA -1.324 59.917 61.300 -0.099 0.000 1.067 69 I CB 1.786 39.687 38.000 -0.164 0.000 1.233 69 I HN 0.418 nan 8.210 nan 0.000 0.431 70 V N 2.939 122.824 119.914 -0.047 0.000 3.096 70 V HA 0.654 4.774 4.120 -0.000 0.000 0.319 70 V C -0.502 175.582 176.094 -0.017 0.000 1.082 70 V CA -0.509 61.775 62.300 -0.027 0.000 1.022 70 V CB 1.653 33.441 31.823 -0.059 0.000 1.103 70 V HN 0.848 nan 8.190 nan 0.000 0.455 71 Q N 0.999 120.799 119.800 0.000 0.000 2.476 71 Q HA -0.135 4.205 4.340 -0.000 0.000 0.256 71 Q C 1.154 177.163 176.000 0.016 0.000 1.269 71 Q CA 0.835 56.643 55.803 0.007 0.000 0.627 71 Q CB -1.557 27.179 28.738 -0.003 0.000 0.751 71 Q HN 1.663 nan 8.270 nan 0.000 0.317 72 S N 1.107 116.823 115.700 0.027 0.000 2.392 72 S HA -0.225 4.245 4.470 -0.000 0.000 0.232 72 S C 1.581 176.194 174.600 0.021 0.000 1.041 72 S CA 1.529 59.746 58.200 0.028 0.000 1.026 72 S CB 0.070 63.291 63.200 0.035 0.000 0.845 72 S HN 0.485 nan 8.310 nan 0.000 0.465 73 L N 2.243 123.477 121.223 0.018 0.000 2.027 73 L HA 0.169 4.509 4.340 -0.000 0.000 0.206 73 L C 3.131 180.016 176.870 0.025 0.000 1.074 73 L CA 1.522 56.372 54.840 0.017 0.000 0.745 73 L CB -1.877 40.190 42.059 0.014 0.000 0.898 73 L HN 0.456 nan 8.230 nan 0.000 0.433 74 A N -0.466 122.368 122.820 0.023 0.000 1.892 74 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 74 A C 1.594 179.212 177.584 0.057 0.000 1.188 74 A CA 0.997 53.053 52.037 0.032 0.000 0.631 74 A CB -0.816 18.189 19.000 0.009 0.000 0.822 74 A HN 0.301 nan 8.150 nan 0.000 0.447 78 Y N 3.003 123.296 120.300 -0.012 0.000 2.181 78 Y HA -0.018 4.532 4.550 -0.000 0.000 0.288 78 Y C 2.269 178.162 175.900 -0.012 0.000 1.146 78 Y CA 1.805 59.900 58.100 -0.010 0.000 1.164 78 Y CB -0.240 38.216 38.460 -0.007 0.000 0.982 78 Y HN -0.036 nan 8.280 nan 0.000 0.515 79 L N -0.028 121.209 121.223 0.023 0.000 2.012 79 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 79 L C 2.503 179.308 176.870 -0.108 0.000 1.073 79 L CA 1.905 56.709 54.840 -0.059 0.000 0.748 79 L CB -0.689 41.373 42.059 0.005 0.000 0.891 79 L HN 0.210 nan 8.230 nan 0.000 0.431 80 E N 0.743 120.902 120.200 -0.069 0.000 2.097 80 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 80 E C 1.960 178.504 176.600 -0.092 0.000 1.000 80 E CA 1.805 58.167 56.400 -0.065 0.000 0.804 80 E CB 0.006 29.683 29.700 -0.037 0.000 0.740 80 E HN 0.440 nan 8.360 nan 0.000 0.454 81 E N -1.226 118.897 120.200 -0.129 0.000 2.107 81 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 81 E C 1.940 178.426 176.600 -0.190 0.000 0.982 81 E CA 1.578 57.893 56.400 -0.142 0.000 0.809 81 E CB 0.037 29.657 29.700 -0.133 0.000 0.756 81 E HN 0.504 nan 8.360 nan 0.000 0.459 82 T N -1.648 112.725 114.554 -0.301 0.000 3.051 82 T HA 0.147 4.497 4.350 -0.000 0.000 0.255 82 T C 0.945 175.546 174.700 -0.166 0.000 1.085 82 T CA -0.015 61.910 62.100 -0.292 0.000 1.109 82 T CB 0.226 68.781 68.868 -0.522 0.000 0.921 82 T HN -0.162 nan 8.240 nan 0.000 0.488 83 R N 1.416 121.832 120.500 -0.139 0.000 2.547 83 R HA 0.422 4.762 4.340 -0.000 0.000 0.280 83 R C -2.494 173.766 176.300 -0.066 0.000 1.630 83 R CA -1.838 54.214 56.100 -0.080 0.000 1.470 83 R CB 1.347 31.610 30.300 -0.061 0.000 1.178 83 R HN 0.120 nan 8.270 nan 0.000 0.591 84 P HA -0.146 nan 4.420 nan 0.000 0.215 84 P C 0.020 177.299 177.300 -0.035 0.000 1.153 84 P CA 1.225 64.297 63.100 -0.047 0.000 0.853 84 P CB 0.342 32.019 31.700 -0.039 0.000 0.788 85 I N -0.688 119.865 120.570 -0.028 0.000 2.460 85 I HA 0.307 4.477 4.170 -0.000 0.000 0.298 85 I C -2.325 173.780 176.117 -0.020 0.000 0.989 85 I CA -3.415 57.872 61.300 -0.021 0.000 1.173 85 I CB 0.801 38.793 38.000 -0.013 0.000 1.338 85 I HN -0.234 nan 8.210 nan 0.000 0.456 86 P HA 0.250 nan 4.420 nan 0.000 0.271 86 P C -0.471 176.814 177.300 -0.026 0.000 1.218 86 P CA -0.497 62.591 63.100 -0.019 0.000 0.780 86 P CB 0.473 32.162 31.700 -0.019 0.000 0.901 87 R N 1.900 122.387 120.500 -0.021 0.000 2.449 87 R HA 0.117 4.457 4.340 -0.000 0.000 0.296 87 R C 1.104 177.387 176.300 -0.028 0.000 1.047 87 R CA -0.089 55.998 56.100 -0.022 0.000 1.018 87 R CB 0.020 30.312 30.300 -0.013 0.000 0.962 87 R HN 0.544 nan 8.270 nan 0.000 0.428 88 L N 3.368 124.573 121.223 -0.030 0.000 2.375 88 L HA 0.100 4.440 4.340 -0.000 0.000 0.215 88 L C 0.384 177.242 176.870 -0.020 0.000 1.108 88 L CA 0.724 55.546 54.840 -0.030 0.000 0.830 88 L CB 0.162 42.201 42.059 -0.032 0.000 0.959 88 L HN 0.422 nan 8.230 nan 0.000 0.457 89 L N 0.713 121.926 121.223 -0.016 0.000 2.356 89 L HA 0.427 4.767 4.340 -0.000 0.000 0.277 89 L C -2.175 174.691 176.870 -0.007 0.000 0.996 89 L CA -1.916 52.918 54.840 -0.010 0.000 0.822 89 L CB 1.932 43.986 42.059 -0.009 0.000 1.256 89 L HN -0.218 nan 8.230 nan 0.000 0.413 90 P HA 0.109 nan 4.420 nan 0.000 0.282 90 P C -0.403 176.897 177.300 -0.000 0.000 1.286 90 P CA -0.268 62.833 63.100 0.002 0.000 0.777 90 P CB 0.981 32.685 31.700 0.007 0.000 1.184 91 Q N -1.257 118.544 119.800 0.001 0.000 2.250 91 Q HA 0.001 4.341 4.340 -0.000 0.000 0.200 91 Q C 0.740 176.740 176.000 0.000 0.000 0.941 91 Q CA 0.475 56.277 55.803 -0.001 0.000 0.872 91 Q CB 0.030 28.768 28.738 -0.000 0.000 0.965 91 Q HN 0.542 nan 8.270 nan 0.000 0.480 92 D N 1.244 121.645 120.400 0.002 0.000 2.382 92 D HA -0.018 4.622 4.640 -0.000 0.000 0.259 92 D C -1.836 174.466 176.300 0.002 0.000 1.224 92 D CA -1.611 52.390 54.000 0.002 0.000 0.894 92 D CB 1.315 42.117 40.800 0.004 0.000 1.127 92 D HN -0.048 nan 8.370 nan 0.000 0.487 93 P HA -0.172 nan 4.420 nan 0.000 0.216 93 P C 1.163 178.464 177.300 0.002 0.000 1.150 93 P CA 1.306 64.407 63.100 0.001 0.000 0.843 93 P CB 0.260 31.961 31.700 0.001 0.000 0.787 94 Q N -0.440 119.361 119.800 0.002 0.000 2.123 94 Q HA -0.101 4.239 4.340 -0.000 0.000 0.199 94 Q C 2.119 178.121 176.000 0.003 0.000 0.966 94 Q CA 1.143 56.948 55.803 0.003 0.000 0.845 94 Q CB -0.289 28.450 28.738 0.002 0.000 0.907 94 Q HN 0.347 nan 8.270 nan 0.000 0.439 95 K N 0.579 120.982 120.400 0.004 0.000 2.057 95 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 95 K C 2.060 178.663 176.600 0.005 0.000 1.050 95 K CA 0.962 57.252 56.287 0.006 0.000 0.935 95 K CB -0.052 32.452 32.500 0.007 0.000 0.715 95 K HN 0.086 nan 8.250 nan 0.000 0.439 96 R N 0.513 121.015 120.500 0.003 0.000 2.120 96 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 96 R C 2.317 178.618 176.300 0.002 0.000 1.123 96 R CA 1.222 57.323 56.100 0.002 0.000 0.975 96 R CB -0.326 29.975 30.300 0.001 0.000 0.866 96 R HN 0.189 nan 8.270 nan 0.000 0.446 97 A N 1.037 123.858 122.820 0.003 0.000 1.930 97 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 97 A C 2.115 179.701 177.584 0.003 0.000 1.175 97 A CA 1.088 53.127 52.037 0.003 0.000 0.627 97 A CB -0.363 18.639 19.000 0.003 0.000 0.815 97 A HN 0.177 nan 8.150 nan 0.000 0.443 98 I N -0.651 119.921 120.570 0.003 0.000 2.315 98 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 98 I C 2.311 178.430 176.117 0.003 0.000 1.117 98 I CA 0.842 62.144 61.300 0.003 0.000 1.404 98 I CB -0.218 37.785 38.000 0.004 0.000 1.071 98 I HN 0.143 nan 8.210 nan 0.000 0.419 99 V N 0.660 120.576 119.914 0.004 0.000 2.343 99 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 99 V C 1.764 177.858 176.094 0.001 0.000 1.051 99 V CA 1.379 63.681 62.300 0.003 0.000 1.036 99 V CB -0.576 31.248 31.823 0.002 0.000 0.654 99 V HN 0.310 nan 8.190 nan 0.000 0.451 103 S N 1.140 116.841 115.700 0.001 0.000 2.359 103 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 103 S C 1.334 175.938 174.600 0.007 0.000 1.035 103 S CA 2.055 60.257 58.200 0.003 0.000 1.018 103 S CB -0.257 62.943 63.200 0.001 0.000 0.876 103 S HN 0.403 nan 8.310 nan 0.000 0.448 104 D N 1.001 121.405 120.400 0.006 0.000 2.149 104 D HA -0.011 4.629 4.640 -0.000 0.000 0.201 104 D C 1.930 178.235 176.300 0.008 0.000 0.972 104 D CA 0.410 54.415 54.000 0.007 0.000 0.835 104 D CB -0.417 40.386 40.800 0.006 0.000 0.966 104 D HN 0.239 nan 8.370 nan 0.000 0.476 105 L N 0.821 122.048 121.223 0.007 0.000 2.042 105 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 105 L C 2.052 178.929 176.870 0.011 0.000 1.076 105 L CA 1.486 56.330 54.840 0.008 0.000 0.749 105 L CB -0.452 41.613 42.059 0.009 0.000 0.893 105 L HN -0.049 nan 8.230 nan 0.000 0.432 106 I N -0.449 120.133 120.570 0.019 0.000 2.162 106 I HA -0.216 3.954 4.170 -0.000 0.000 0.238 106 I C 2.569 178.698 176.117 0.019 0.000 1.076 106 I CA 1.253 62.571 61.300 0.030 0.000 1.353 106 I CB -0.613 37.410 38.000 0.039 0.000 1.063 106 I HN 0.338 nan 8.210 nan 0.000 0.408 107 A N -0.581 122.250 122.820 0.017 0.000 1.968 107 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 107 A C 2.360 179.953 177.584 0.014 0.000 1.169 107 A CA 1.943 53.991 52.037 0.018 0.000 0.638 107 A CB -0.367 18.643 19.000 0.017 0.000 0.812 107 A HN 0.392 nan 8.150 nan 0.000 0.446 108 S N -1.740 113.966 115.700 0.010 0.000 2.497 108 S HA 0.224 4.694 4.470 -0.000 0.000 0.218 108 S C 1.742 176.344 174.600 0.005 0.000 1.023 108 S CA 0.469 58.674 58.200 0.009 0.000 0.913 108 S CB 0.433 63.638 63.200 0.008 0.000 0.800 108 S HN 0.671 nan 8.310 nan 0.000 0.505 109 G N 1.281 110.079 108.800 -0.002 0.000 2.662 109 G HA2 0.224 4.184 3.960 -0.000 0.000 0.207 109 G HA3 0.224 4.184 3.960 -0.000 0.000 0.207 109 G C 1.159 176.036 174.900 -0.038 0.000 1.154 109 G CA 0.018 45.111 45.100 -0.013 0.000 0.837 109 G HN 0.390 nan 8.290 nan 0.000 0.580 110 I N -0.343 120.200 120.570 -0.045 0.000 2.556 110 I HA 0.011 4.181 4.170 -0.000 0.000 0.251 110 I C 2.740 178.804 176.117 -0.088 0.000 1.105 110 I CA 0.549 61.791 61.300 -0.096 0.000 1.436 110 I CB -0.128 37.817 38.000 -0.091 0.000 1.139 110 I HN 0.075 nan 8.210 nan 0.000 0.438 111 Q N 1.364 121.144 119.800 -0.034 0.000 2.049 111 Q HA -0.112 4.228 4.340 -0.000 0.000 0.198 111 Q C -0.399 175.602 176.000 0.002 0.000 0.971 111 Q CA 1.810 57.607 55.803 -0.010 0.000 0.833 111 Q CB -1.178 27.574 28.738 0.024 0.000 0.896 111 Q HN 0.289 nan 8.270 nan 0.000 0.434 112 P HA -0.121 nan 4.420 nan 0.000 0.218 112 P C 0.806 178.134 177.300 0.046 0.000 1.148 112 P CA 0.892 64.009 63.100 0.029 0.000 0.822 112 P CB -0.062 31.654 31.700 0.026 0.000 0.784 113 L N -1.081 120.160 121.223 0.030 0.000 2.675 113 L HA -0.034 4.306 4.340 -0.000 0.000 0.239 113 L C 0.831 177.757 176.870 0.093 0.000 1.151 113 L CA 1.437 56.331 54.840 0.090 0.000 0.905 113 L CB -1.275 40.797 42.059 0.023 0.000 1.057 113 L HN 0.124 nan 8.230 nan 0.000 0.435 114 Q N -3.153 116.668 119.800 0.034 0.000 2.040 114 Q HA 0.190 4.530 4.340 -0.000 0.000 0.240 114 Q C 0.020 176.059 176.000 0.064 0.000 0.844 114 Q CA -0.022 55.791 55.803 0.017 0.000 1.003 114 Q CB -0.613 28.000 28.738 -0.208 0.000 1.281 114 Q HN 0.310 nan 8.270 nan 0.000 0.402 126 N N 1.704 120.447 118.700 0.072 0.000 2.377 126 N HA 0.054 4.794 4.740 -0.000 0.000 0.259 126 N C -0.096 175.485 175.510 0.118 0.000 1.332 126 N CA -0.186 52.916 53.050 0.088 0.000 0.877 126 N CB 0.919 39.448 38.487 0.069 0.000 1.299 126 N HN 0.440 nan 8.380 nan 0.000 0.501 130 W N 1.759 123.022 121.300 -0.061 0.000 2.441 130 W HA 0.049 4.709 4.660 -0.000 0.000 0.302 130 W C 1.714 178.132 176.519 -0.169 0.000 1.191 130 W CA 1.761 59.051 57.345 -0.092 0.000 1.327 130 W CB -0.031 29.384 29.460 -0.075 0.000 1.128 130 W HN 0.195 nan 8.180 nan 0.000 0.522 131 A N 1.107 123.733 122.820 -0.322 0.000 1.892 131 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 131 A C 1.912 179.148 177.584 -0.580 0.000 1.188 131 A CA 2.233 53.865 52.037 -0.674 0.000 0.631 131 A CB -1.176 17.118 19.000 -1.175 0.000 0.822 131 A HN 0.549 nan 8.150 nan 0.000 0.447 132 Q N -1.092 118.500 119.800 -0.347 0.000 2.079 132 Q HA -0.206 4.134 4.340 -0.000 0.000 0.200 132 Q C 2.212 178.058 176.000 -0.257 0.000 0.974 132 Q CA 1.784 57.451 55.803 -0.227 0.000 0.840 132 Q CB -0.134 28.558 28.738 -0.075 0.000 0.898 132 Q HN 0.657 nan 8.270 nan 0.000 0.430 133 K N 0.341 120.570 120.400 -0.284 0.000 2.026 133 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 133 K C 1.805 178.157 176.600 -0.413 0.000 1.048 133 K CA 1.250 57.367 56.287 -0.283 0.000 0.929 133 K CB -0.344 32.013 32.500 -0.239 0.000 0.713 133 K HN -0.009 nan 8.250 nan 0.000 0.439 134 V N 1.086 120.599 119.914 -0.667 0.000 2.261 134 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 134 V C 2.327 178.140 176.094 -0.468 0.000 1.047 134 V CA 2.137 64.051 62.300 -0.643 0.000 1.015 134 V CB -0.394 30.934 31.823 -0.824 0.000 0.642 134 V HN 0.327 nan 8.190 nan 0.000 0.446 135 I N 0.701 120.968 120.570 -0.505 0.000 2.252 135 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 135 I C 2.707 178.453 176.117 -0.617 0.000 1.102 135 I CA 1.960 62.887 61.300 -0.622 0.000 1.385 135 I CB -0.693 36.939 38.000 -0.613 0.000 1.064 135 I HN 0.530 nan 8.210 nan 0.000 0.414 136 T N -2.431 111.928 114.554 -0.325 0.000 2.737 136 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 136 T C 2.054 176.732 174.700 -0.037 0.000 1.038 136 T CA 1.508 63.562 62.100 -0.077 0.000 1.144 136 T CB -0.580 68.310 68.868 0.037 0.000 0.866 136 T HN 0.147 nan 8.240 nan 0.000 0.434 137 S N 1.441 117.076 115.700 -0.108 0.000 2.370 137 S HA 0.013 4.483 4.470 -0.000 0.000 0.226 137 S C 2.415 176.984 174.600 -0.052 0.000 1.033 137 S CA 1.287 59.446 58.200 -0.067 0.000 1.011 137 S CB -1.130 62.002 63.200 -0.114 0.000 0.852 137 S HN 0.781 nan 8.310 nan 0.000 0.457 138 G N 0.487 109.218 108.800 -0.114 0.000 2.402 138 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.216 138 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.216 138 G C 1.062 176.006 174.900 0.073 0.000 1.162 138 G CA 0.486 45.559 45.100 -0.046 0.000 0.777 138 G HN 0.442 nan 8.290 nan 0.000 0.539 139 F N 1.341 121.122 119.950 -0.281 0.000 2.325 139 F HA 0.054 4.581 4.527 -0.000 0.000 0.299 139 F C 2.362 177.963 175.800 -0.332 0.000 1.090 139 F CA 0.092 57.767 58.000 -0.541 0.000 1.392 139 F CB -0.947 37.307 39.000 -1.243 0.000 1.053 139 F HN 0.224 nan 8.300 nan 0.000 0.521 140 N N -0.032 118.754 118.700 0.143 0.000 2.120 140 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 140 N C 2.019 177.604 175.510 0.125 0.000 1.024 140 N CA 1.040 54.236 53.050 0.244 0.000 0.852 140 N CB -0.138 38.456 38.487 0.178 0.000 1.003 140 N HN 0.198 nan 8.380 nan 0.000 0.424 141 A N 1.001 123.863 122.820 0.070 0.000 1.897 141 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 141 A C 2.068 179.669 177.584 0.027 0.000 1.181 141 A CA 0.882 52.943 52.037 0.041 0.000 0.620 141 A CB -0.497 18.518 19.000 0.024 0.000 0.821 141 A HN 0.241 nan 8.150 nan 0.000 0.443 142 L N -0.125 121.106 121.223 0.013 0.000 2.131 142 L HA -0.008 4.332 4.340 -0.000 0.000 0.206 142 L C 2.156 178.997 176.870 -0.048 0.000 1.087 142 L CA 2.605 57.428 54.840 -0.028 0.000 0.767 142 L CB -0.663 41.365 42.059 -0.052 0.000 0.917 142 L HN 0.457 nan 8.230 nan 0.000 0.441 143 E N 0.207 120.386 120.200 -0.036 0.000 2.118 143 E HA -0.284 4.066 4.350 -0.000 0.000 0.195 143 E C 2.267 178.887 176.600 0.033 0.000 0.992 143 E CA 1.815 58.227 56.400 0.019 0.000 0.804 143 E CB -0.300 29.511 29.700 0.185 0.000 0.741 143 E HN 0.512 nan 8.360 nan 0.000 0.458 144 K N 0.129 120.555 120.400 0.044 0.000 2.057 144 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 144 K C 2.209 178.816 176.600 0.013 0.000 1.050 144 K CA 1.487 57.793 56.287 0.032 0.000 0.935 144 K CB -0.240 32.282 32.500 0.037 0.000 0.715 144 K HN 0.238 nan 8.250 nan 0.000 0.439 145 I N 1.384 121.958 120.570 0.007 0.000 2.226 145 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 145 I C 2.127 178.241 176.117 -0.007 0.000 1.100 145 I CA 1.074 62.374 61.300 -0.001 0.000 1.374 145 I CB -0.135 37.864 38.000 -0.003 0.000 1.057 145 I HN 0.191 nan 8.210 nan 0.000 0.413 146 L N -0.019 121.195 121.223 -0.014 0.000 2.275 146 L HA -0.183 4.157 4.340 -0.000 0.000 0.215 146 L C 2.517 179.377 176.870 -0.017 0.000 1.119 146 L CA 0.518 55.346 54.840 -0.019 0.000 0.790 146 L CB -0.543 41.496 42.059 -0.034 0.000 0.919 146 L HN 0.284 nan 8.230 nan 0.000 0.443 147 Q N -0.282 119.512 119.800 -0.011 0.000 2.181 147 Q HA -0.149 4.191 4.340 -0.000 0.000 0.205 147 Q C 2.384 178.376 176.000 -0.015 0.000 0.980 147 Q CA 1.592 57.387 55.803 -0.013 0.000 0.862 147 Q CB -0.358 28.377 28.738 -0.005 0.000 0.905 147 Q HN 0.441 nan 8.270 nan 0.000 0.429 148 S N -0.383 115.311 115.700 -0.010 0.000 2.427 148 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 148 S C 1.987 176.582 174.600 -0.008 0.000 1.047 148 S CA 1.211 59.407 58.200 -0.008 0.000 0.953 148 S CB 0.015 63.212 63.200 -0.004 0.000 0.824 148 S HN 0.667 nan 8.310 nan 0.000 0.502 149 T N 0.169 114.719 114.554 -0.007 0.000 3.040 149 T HA 0.441 4.791 4.350 -0.000 0.000 0.252 149 T C 0.688 175.388 174.700 0.000 0.000 1.064 149 T CA 0.346 62.446 62.100 -0.001 0.000 1.110 149 T CB -0.184 68.685 68.868 0.002 0.000 0.921 149 T HN 0.254 nan 8.240 nan 0.000 0.480 150 A N 0.818 123.634 122.820 -0.007 0.000 2.401 150 A HA 0.719 5.039 4.320 -0.000 0.000 0.259 150 A C 1.086 178.655 177.584 -0.024 0.000 1.103 150 A CA -0.136 51.897 52.037 -0.007 0.000 0.789 150 A CB 0.387 19.377 19.000 -0.016 0.000 1.035 150 A HN 0.514 nan 8.150 nan 0.000 0.491 151 G N 0.705 109.494 108.800 -0.019 0.000 2.992 151 G HA2 0.164 4.124 3.960 -0.000 0.000 0.201 151 G HA3 0.164 4.124 3.960 -0.000 0.000 0.201 151 G C 1.097 175.938 174.900 -0.098 0.000 2.057 151 G CA 0.433 45.501 45.100 -0.053 0.000 0.800 151 G HN 0.678 nan 8.290 nan 0.000 0.700 152 K N -1.238 119.068 120.400 -0.157 0.000 2.296 152 K HA 0.199 4.519 4.320 -0.000 0.000 0.200 152 K C -0.129 176.173 176.600 -0.496 0.000 1.048 152 K CA 0.412 56.498 56.287 -0.334 0.000 0.966 152 K CB -0.044 32.147 32.500 -0.515 0.000 0.754 152 K HN 0.466 nan 8.250 nan 0.000 0.466 153 Y N -2.563 117.747 120.300 0.016 0.000 2.833 153 Y HA 0.120 4.670 4.550 -0.000 0.000 0.319 153 Y C 1.480 177.371 175.900 -0.014 0.000 1.254 153 Y CA -1.597 56.499 58.100 -0.006 0.000 1.138 153 Y CB 0.617 39.070 38.460 -0.010 0.000 1.352 153 Y HN -0.241 nan 8.280 nan 0.000 0.546 154 C N 0.124 119.520 119.300 0.161 0.000 2.401 154 C HA -0.044 4.416 4.460 -0.000 0.000 0.276 154 C C 0.661 175.680 174.990 0.048 0.000 1.233 154 C CA 0.568 59.622 59.018 0.060 0.000 1.753 154 C CB -0.670 27.085 27.740 0.025 0.000 2.029 154 C HN 0.350 nan 8.230 nan 0.000 0.478 155 V N 0.260 120.214 119.914 0.068 0.000 2.340 155 V HA 0.635 4.755 4.120 -0.000 0.000 0.277 155 V C 0.572 176.706 176.094 0.067 0.000 1.017 155 V CA 0.490 62.819 62.300 0.048 0.000 0.820 155 V CB 0.294 32.136 31.823 0.032 0.000 1.028 155 V HN 0.779 nan 8.190 nan 0.000 0.436 156 G N 4.550 113.382 108.800 0.053 0.000 2.598 156 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 156 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 156 G C 0.045 175.001 174.900 0.092 0.000 1.302 156 G CA 0.303 45.434 45.100 0.052 0.000 0.903 156 G HN 0.584 nan 8.290 nan 0.000 0.575 157 D N 1.616 122.073 120.400 0.095 0.000 2.340 157 D HA 0.260 4.900 4.640 -0.000 0.000 0.217 157 D C 0.521 177.000 176.300 0.298 0.000 1.081 157 D CA 0.916 54.988 54.000 0.121 0.000 0.842 157 D CB 0.414 41.241 40.800 0.045 0.000 0.934 157 D HN 0.613 nan 8.370 nan 0.000 0.511 158 E N 0.119 120.478 120.200 0.266 0.000 2.171 158 E HA 0.391 4.741 4.350 -0.000 0.000 0.271 158 E C -0.169 176.467 176.600 0.060 0.000 0.916 158 E CA -0.905 55.601 56.400 0.176 0.000 0.774 158 E CB 2.123 31.869 29.700 0.076 0.000 1.128 158 E HN -0.297 nan 8.360 nan 0.000 0.403 159 V N 2.693 122.457 119.914 -0.250 0.000 2.814 159 V HA 0.199 4.319 4.120 -0.000 0.000 0.307 159 V C 0.470 176.479 176.094 -0.141 0.000 1.089 159 V CA 0.858 62.902 62.300 -0.426 0.000 1.212 159 V CB 0.303 31.860 31.823 -0.444 0.000 0.912 159 V HN 0.925 nan 8.190 nan 0.000 0.497 163 D N 0.700 121.100 120.400 -0.000 0.000 2.144 163 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 163 D C 1.931 178.283 176.300 0.086 0.000 0.984 163 D CA 1.865 55.869 54.000 0.005 0.000 0.834 163 D CB -0.022 40.762 40.800 -0.027 0.000 0.955 163 D HN 0.255 nan 8.370 nan 0.000 0.465 164 V N 0.978 120.945 119.914 0.089 0.000 2.407 164 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 164 V C 2.640 178.717 176.094 -0.029 0.000 1.055 164 V CA 1.180 63.505 62.300 0.041 0.000 1.049 164 V CB -0.424 31.361 31.823 -0.064 0.000 0.662 164 V HN 0.294 nan 8.190 nan 0.000 0.455 165 C N -0.866 118.421 119.300 -0.021 0.000 2.464 165 C HA 0.055 4.515 4.460 -0.000 0.000 0.278 165 C C 2.537 177.510 174.990 -0.028 0.000 1.375 165 C CA 0.356 59.359 59.018 -0.024 0.000 1.761 165 C CB -0.703 27.034 27.740 -0.006 0.000 1.944 165 C HN 0.581 nan 8.230 nan 0.000 0.509 166 L N 0.505 121.704 121.223 -0.040 0.000 2.044 166 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 166 L C 2.511 179.331 176.870 -0.083 0.000 1.075 166 L CA 1.789 56.592 54.840 -0.062 0.000 0.747 166 L CB -0.692 41.309 42.059 -0.096 0.000 0.903 166 L HN 0.135 nan 8.230 nan 0.000 0.435 167 V N 0.776 120.604 119.914 -0.142 0.000 2.233 167 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 167 V C -0.251 175.689 176.094 -0.258 0.000 1.050 167 V CA 2.436 64.599 62.300 -0.229 0.000 1.010 167 V CB -1.642 29.991 31.823 -0.317 0.000 0.637 167 V HN 0.371 nan 8.190 nan 0.000 0.444 168 P HA -0.158 nan 4.420 nan 0.000 0.220 168 P C 1.534 178.902 177.300 0.113 0.000 1.148 168 P CA 1.158 64.198 63.100 -0.100 0.000 0.803 168 P CB 0.042 31.725 31.700 -0.028 0.000 0.782 169 Q N -0.177 119.676 119.800 0.088 0.000 2.123 169 Q HA -0.068 4.272 4.340 -0.000 0.000 0.199 169 Q C 1.917 178.081 176.000 0.273 0.000 0.966 169 Q CA 1.316 57.223 55.803 0.173 0.000 0.845 169 Q CB -1.237 27.618 28.738 0.195 0.000 0.907 169 Q HN -0.008 nan 8.270 nan 0.000 0.439 170 V N 0.652 120.713 119.914 0.244 0.000 2.490 170 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 170 V C 2.202 178.441 176.094 0.243 0.000 1.061 170 V CA 1.627 64.090 62.300 0.272 0.000 1.064 170 V CB -1.124 30.758 31.823 0.099 0.000 0.670 170 V HN 0.476 nan 8.190 nan 0.000 0.461 171 A N 0.314 123.275 122.820 0.235 0.000 1.930 171 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 171 A C 2.096 179.821 177.584 0.236 0.000 1.175 171 A CA 1.791 53.995 52.037 0.278 0.000 0.627 171 A CB -0.583 18.681 19.000 0.440 0.000 0.815 171 A HN 0.580 nan 8.150 nan 0.000 0.443 172 N N 0.696 119.539 118.700 0.239 0.000 2.069 172 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 172 N C 1.962 177.651 175.510 0.298 0.000 1.031 172 N CA 1.662 54.868 53.050 0.260 0.000 0.852 172 N CB -0.651 37.990 38.487 0.258 0.000 1.018 172 N HN 0.457 nan 8.380 nan 0.000 0.423 173 A N 1.471 124.425 122.820 0.224 0.000 1.917 173 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 173 A C 2.087 179.796 177.584 0.208 0.000 1.182 173 A CA 1.689 53.835 52.037 0.182 0.000 0.633 173 A CB -0.599 18.524 19.000 0.204 0.000 0.819 173 A HN 0.415 nan 8.150 nan 0.000 0.448 174 E N -1.049 119.268 120.200 0.195 0.000 2.150 174 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 174 E C 2.285 178.949 176.600 0.107 0.000 0.985 174 E CA 0.841 57.332 56.400 0.152 0.000 0.814 174 E CB -0.144 29.645 29.700 0.149 0.000 0.752 174 E HN 0.557 nan 8.360 nan 0.000 0.466 175 R N 0.026 120.574 120.500 0.080 0.000 2.092 175 R HA -0.066 4.274 4.340 -0.000 0.000 0.231 175 R C 1.124 177.323 176.300 -0.169 0.000 1.119 175 R CA 0.988 57.048 56.100 -0.066 0.000 0.970 175 R CB -0.000 30.211 30.300 -0.148 0.000 0.864 175 R HN 0.144 nan 8.270 nan 0.000 0.440 176 F N 0.584 120.560 119.950 0.042 0.000 2.692 176 F HA 0.204 4.731 4.527 0.000 0.000 0.303 176 F C 0.516 176.334 175.800 0.029 0.000 1.114 176 F CA 0.139 58.155 58.000 0.027 0.000 1.361 176 F CB 0.359 39.358 39.000 -0.002 0.000 1.063 176 F HN -0.092 nan 8.300 nan 0.000 0.550 177 K N -0.178 120.318 120.400 0.159 0.000 3.230 177 K HA -0.154 4.166 4.320 -0.000 0.000 0.285 177 K C -0.442 176.233 176.600 0.125 0.000 1.196 177 K CA -0.039 56.319 56.287 0.119 0.000 0.838 177 K CB -1.683 30.874 32.500 0.095 0.000 1.262 177 K HN 0.026 nan 8.250 nan 0.000 0.492 178 V N 1.639 121.640 119.914 0.147 0.000 2.555 178 V HA 0.012 4.132 4.120 -0.000 0.000 0.286 178 V C 0.526 176.718 176.094 0.164 0.000 1.044 178 V CA -0.151 62.232 62.300 0.140 0.000 1.026 178 V CB 1.275 33.168 31.823 0.118 0.000 0.981 178 V HN 0.203 nan 8.190 nan 0.000 0.480 179 D N 4.073 124.559 120.400 0.144 0.000 2.348 179 D HA 0.191 4.831 4.640 -0.000 0.000 0.253 179 D C 0.670 177.078 176.300 0.180 0.000 1.161 179 D CA -0.020 54.054 54.000 0.123 0.000 0.876 179 D CB 0.951 41.790 40.800 0.065 0.000 1.160 179 D HN 0.436 nan 8.370 nan 0.000 0.459 180 L N 2.856 124.188 121.223 0.181 0.000 2.592 180 L HA 0.056 4.396 4.340 -0.000 0.000 0.227 180 L C 1.951 178.891 176.870 0.117 0.000 1.127 180 L CA -0.122 54.869 54.840 0.252 0.000 0.884 180 L CB -0.099 42.090 42.059 0.218 0.000 1.065 180 L HN 0.392 nan 8.230 nan 0.000 0.457 181 S N 1.115 116.832 115.700 0.029 0.000 2.387 181 S HA -0.098 4.372 4.470 -0.000 0.000 0.230 181 S C -0.562 173.969 174.600 -0.115 0.000 1.035 181 S CA 1.244 59.428 58.200 -0.027 0.000 1.014 181 S CB -1.114 62.068 63.200 -0.030 0.000 0.836 181 S HN 0.402 nan 8.310 nan 0.000 0.466 182 P HA 0.072 nan 4.420 nan 0.000 0.245 182 P C -0.460 176.519 177.300 -0.536 0.000 1.212 182 P CA 0.639 63.448 63.100 -0.484 0.000 0.774 182 P CB -0.197 31.054 31.700 -0.749 0.000 0.999 183 Y N 0.123 120.442 120.300 0.032 0.000 2.562 183 Y HA 0.284 4.834 4.550 -0.000 0.000 0.363 183 Y C -1.461 174.426 175.900 -0.022 0.000 0.991 183 Y CA -2.259 55.840 58.100 -0.002 0.000 1.121 183 Y CB 1.021 39.477 38.460 -0.006 0.000 1.159 183 Y HN -0.007 nan 8.280 nan 0.000 0.651 184 P HA -0.092 nan 4.420 nan 0.000 0.220 184 P C 1.246 178.580 177.300 0.057 0.000 1.152 184 P CA 1.346 64.480 63.100 0.057 0.000 0.812 184 P CB 0.362 32.075 31.700 0.022 0.000 0.792 185 T N 0.483 115.059 114.554 0.036 0.000 2.777 185 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 185 T C 1.989 176.693 174.700 0.007 0.000 1.040 185 T CA 0.950 63.057 62.100 0.012 0.000 1.141 185 T CB -0.759 68.101 68.868 -0.014 0.000 0.868 185 T HN 0.046 nan 8.240 nan 0.000 0.444 186 I N 1.035 121.582 120.570 -0.039 0.000 2.226 186 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 186 I C 2.775 178.844 176.117 -0.080 0.000 1.100 186 I CA 1.032 62.245 61.300 -0.145 0.000 1.374 186 I CB -0.294 37.481 38.000 -0.375 0.000 1.057 186 I HN 0.228 nan 8.210 nan 0.000 0.413 187 S N -0.550 115.147 115.700 -0.005 0.000 2.402 187 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 187 S C 2.182 176.793 174.600 0.018 0.000 1.021 187 S CA 1.123 59.334 58.200 0.018 0.000 0.974 187 S CB -0.403 62.832 63.200 0.060 0.000 0.800 187 S HN 0.489 nan 8.310 nan 0.000 0.484 188 H N 0.924 119.969 119.070 -0.042 0.000 2.307 188 H HA 0.060 4.617 4.556 0.000 0.000 0.303 188 H C 2.084 177.370 175.328 -0.069 0.000 1.073 188 H CA 1.790 57.807 56.048 -0.052 0.000 1.338 188 H CB -0.452 29.276 29.762 -0.056 0.000 1.389 188 H HN 0.444 nan 8.280 nan 0.000 0.503 189 I N 1.294 121.908 120.570 0.074 0.000 2.208 189 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 189 I C 2.765 178.832 176.117 -0.082 0.000 1.097 189 I CA 1.421 62.732 61.300 0.019 0.000 1.363 189 I CB -0.525 37.499 38.000 0.041 0.000 1.051 189 I HN 0.413 nan 8.210 nan 0.000 0.413 190 N N 1.176 119.815 118.700 -0.102 0.000 2.069 190 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 190 N C 1.749 177.170 175.510 -0.150 0.000 1.031 190 N CA 1.327 54.297 53.050 -0.134 0.000 0.852 190 N CB 0.132 38.567 38.487 -0.086 0.000 1.018 190 N HN 0.224 nan 8.380 nan 0.000 0.423 191 K N 0.840 121.154 120.400 -0.144 0.000 2.217 191 K HA -0.010 4.310 4.320 -0.000 0.000 0.202 191 K C 1.778 178.272 176.600 -0.178 0.000 1.051 191 K CA 0.480 56.680 56.287 -0.144 0.000 0.952 191 K CB -0.139 32.275 32.500 -0.144 0.000 0.736 191 K HN 0.319 nan 8.250 nan 0.000 0.453 192 E N 1.077 121.138 120.200 -0.231 0.000 2.051 192 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 192 E C 2.205 178.770 176.600 -0.058 0.000 0.991 192 E CA 0.887 57.191 56.400 -0.160 0.000 0.799 192 E CB -0.149 29.445 29.700 -0.178 0.000 0.748 192 E HN 0.257 nan 8.360 nan 0.000 0.449 193 L N 0.301 121.420 121.223 -0.173 0.000 2.072 193 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 193 L C 2.564 179.149 176.870 -0.475 0.000 1.079 193 L CA 0.619 55.145 54.840 -0.523 0.000 0.752 193 L CB -0.354 41.093 42.059 -1.020 0.000 0.906 193 L HN 0.064 nan 8.230 nan 0.000 0.436 194 L N -0.166 120.897 121.223 -0.267 0.000 2.353 194 L HA -0.141 4.199 4.340 -0.000 0.000 0.220 194 L C 2.553 179.440 176.870 0.028 0.000 1.133 194 L CA 0.595 55.410 54.840 -0.043 0.000 0.798 194 L CB -0.511 41.557 42.059 0.016 0.000 0.922 194 L HN 0.261 nan 8.230 nan 0.000 0.445 195 A N -0.360 122.455 122.820 -0.008 0.000 2.167 195 A HA 0.118 4.438 4.320 -0.000 0.000 0.214 195 A C 1.053 178.681 177.584 0.073 0.000 1.151 195 A CA 0.174 52.226 52.037 0.026 0.000 0.735 195 A CB -0.204 18.796 19.000 0.000 0.000 0.802 195 A HN 0.269 nan 8.150 nan 0.000 0.467 196 L N -0.422 120.870 121.223 0.115 0.000 2.326 196 L HA 0.235 4.575 4.340 -0.000 0.000 0.278 196 L C 1.413 178.416 176.870 0.221 0.000 1.092 196 L CA -0.465 54.483 54.840 0.181 0.000 0.810 196 L CB 0.930 43.144 42.059 0.259 0.000 1.153 196 L HN 0.333 nan 8.230 nan 0.000 0.439 197 E N 1.912 122.207 120.200 0.157 0.000 2.086 197 E HA -0.229 4.121 4.350 -0.000 0.000 0.200 197 E C 1.776 178.470 176.600 0.156 0.000 1.012 197 E CA 2.065 58.546 56.400 0.135 0.000 0.812 197 E CB 0.009 29.763 29.700 0.089 0.000 0.743 197 E HN 0.616 nan 8.360 nan 0.000 0.453 198 V N -1.637 118.362 119.914 0.141 0.000 2.594 198 V HA -0.183 3.937 4.120 -0.000 0.000 0.253 198 V C 1.845 177.929 176.094 -0.018 0.000 1.069 198 V CA 1.696 64.016 62.300 0.032 0.000 1.082 198 V CB -0.831 30.946 31.823 -0.077 0.000 0.680 198 V HN 0.191 nan 8.190 nan 0.000 0.469 199 F N 0.246 120.278 119.950 0.136 0.000 2.664 199 F HA 0.220 4.747 4.527 -0.000 0.000 0.296 199 F C 2.535 178.562 175.800 0.379 0.000 1.125 199 F CA 0.989 59.125 58.000 0.228 0.000 1.444 199 F CB -0.173 38.898 39.000 0.118 0.000 1.114 199 F HN 0.142 nan 8.300 nan 0.000 0.576 200 Q N -0.107 119.932 119.800 0.399 0.000 2.134 200 Q HA -0.069 4.271 4.340 -0.000 0.000 0.195 200 Q C 2.479 178.617 176.000 0.229 0.000 0.958 200 Q CA 1.446 57.420 55.803 0.284 0.000 0.840 200 Q CB -0.146 28.689 28.738 0.161 0.000 0.918 200 Q HN 0.382 nan 8.270 nan 0.000 0.467 201 V N -1.165 118.857 119.914 0.179 0.000 2.759 201 V HA -0.098 4.022 4.120 -0.000 0.000 0.256 201 V C 1.696 177.874 176.094 0.140 0.000 1.080 201 V CA 1.629 64.001 62.300 0.121 0.000 1.101 201 V CB -0.503 31.373 31.823 0.087 0.000 0.698 201 V HN 0.302 nan 8.190 nan 0.000 0.477 202 S N -1.498 114.338 115.700 0.227 0.000 2.577 202 S HA 0.129 4.599 4.470 -0.000 0.000 0.219 202 S C 0.876 175.516 174.600 0.067 0.000 0.962 202 S CA -0.381 57.963 58.200 0.239 0.000 0.921 202 S CB -0.852 62.562 63.200 0.356 0.000 0.789 202 S HN 0.784 nan 8.310 nan 0.000 0.497 203 H N 2.840 121.882 119.070 -0.048 0.000 2.815 203 H HA 0.148 4.704 4.556 -0.000 0.000 0.350 203 H C -1.900 173.069 175.328 -0.597 0.000 1.080 203 H CA -1.033 54.762 56.048 -0.422 0.000 1.433 203 H CB 1.172 30.876 29.762 -0.098 0.000 1.432 203 H HN -0.013 nan 8.280 nan 0.000 0.592 204 P HA -0.151 nan 4.420 nan 0.000 0.218 204 P C 1.009 178.190 177.300 -0.199 0.000 1.146 204 P CA 1.620 64.344 63.100 -0.627 0.000 0.820 204 P CB 0.103 31.369 31.700 -0.725 0.000 0.778 205 R N -1.347 119.168 120.500 0.025 0.000 2.276 205 R HA 0.133 4.473 4.340 -0.000 0.000 0.196 205 R C 1.193 177.479 176.300 -0.023 0.000 0.961 205 R CA 0.374 56.506 56.100 0.054 0.000 1.024 205 R CB 0.094 30.486 30.300 0.154 0.000 0.940 205 R HN 0.163 nan 8.270 nan 0.000 0.480 206 R N 0.540 121.030 120.500 -0.016 0.000 2.791 206 R HA 0.172 4.512 4.340 -0.000 0.000 0.357 206 R C -0.340 175.922 176.300 -0.063 0.000 1.173 206 R CA -0.108 55.970 56.100 -0.037 0.000 1.060 206 R CB 0.685 30.986 30.300 0.001 0.000 1.406 206 R HN 0.005 nan 8.270 nan 0.000 0.580 207 Q N -0.126 119.616 119.800 -0.097 0.000 2.248 207 Q HA 0.270 4.610 4.340 -0.000 0.000 0.263 207 Q C -1.869 174.066 176.000 -0.109 0.000 1.007 207 Q CA -2.157 53.592 55.803 -0.089 0.000 0.877 207 Q CB 1.572 30.265 28.738 -0.074 0.000 1.315 207 Q HN -0.120 nan 8.270 nan 0.000 0.454 208 P HA -0.151 nan 4.420 nan 0.000 0.218 208 P C 0.460 177.697 177.300 -0.106 0.000 1.148 208 P CA 1.385 64.431 63.100 -0.090 0.000 0.822 208 P CB 0.277 31.933 31.700 -0.073 0.000 0.784 209 D N -2.655 117.684 120.400 -0.101 0.000 2.340 209 D HA 0.001 4.641 4.640 -0.000 0.000 0.217 209 D C -0.149 175.941 176.300 -0.351 0.000 1.081 209 D CA 0.150 54.082 54.000 -0.113 0.000 0.842 209 D CB -0.949 39.866 40.800 0.025 0.000 0.934 209 D HN -0.007 nan 8.370 nan 0.000 0.511 210 T N 3.970 118.243 114.554 -0.469 0.000 2.867 210 T HA 0.194 4.544 4.350 -0.000 0.000 0.297 210 T C -2.214 172.146 174.700 -0.567 0.000 0.989 210 T CA -0.631 60.971 62.100 -0.829 0.000 1.159 210 T CB 1.177 69.738 68.868 -0.511 0.000 0.928 210 T HN 0.198 nan 8.240 nan 0.000 0.538 211 P HA 0.305 nan 4.420 nan 0.000 0.279 211 P C 0.325 177.477 177.300 -0.246 0.000 1.239 211 P CA -0.528 62.383 63.100 -0.316 0.000 0.789 211 P CB 0.857 32.413 31.700 -0.241 0.000 0.933 212 A N 3.116 125.842 122.820 -0.158 0.000 2.125 212 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 212 A C 1.622 179.146 177.584 -0.099 0.000 1.156 212 A CA 1.080 53.045 52.037 -0.121 0.000 0.671 212 A CB -0.859 18.089 19.000 -0.087 0.000 0.794 212 A HN 0.666 nan 8.150 nan 0.000 0.459 213 E N -0.372 119.772 120.200 -0.094 0.000 2.516 213 E HA -0.028 4.322 4.350 -0.000 0.000 0.199 213 E C -0.173 176.390 176.600 -0.061 0.000 1.069 213 E CA 0.303 56.665 56.400 -0.063 0.000 0.876 213 E CB -0.284 29.391 29.700 -0.042 0.000 0.843 213 E HN 0.543 nan 8.360 nan 0.000 0.530 214 L N 1.433 122.597 121.223 -0.098 0.000 2.426 214 L HA 0.392 4.732 4.340 -0.000 0.000 0.255 214 L C -0.142 176.681 176.870 -0.079 0.000 1.080 214 L CA -0.086 54.709 54.840 -0.076 0.000 0.960 214 L CB 0.381 42.386 42.059 -0.089 0.000 1.326 214 L HN -0.077 nan 8.230 nan 0.000 0.441 215 R N 0.000 120.468 120.500 -0.054 0.000 2.786 215 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 215 R CA 0.000 56.069 56.100 -0.051 0.000 0.921 215 R CB 0.000 30.259 30.300 -0.068 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535