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 1boq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANIVGGIEYS INNASLcSVG FSVTRGATKG FVTAGHcGTV NATARIGGAV DATA SEQUENCE VGTFAARVFP GNDRAWVSLT SAQTLLPRVA NGSSFVTVRG STEAAVGAAV DATA SEQUENCE cRSGRTTGYQ cGTITAKNIT ANYAEGAVRG LTQGNAcMGR GDSGGSWITS DATA SEQUENCE AGQAQGVMSG GNVQSNGNNc GIPASQRSSL FERLQPILSQ YGLSLVTG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 N N 1.681 120.380 118.700 -0.001 0.000 2.420 2 N HA 0.362 5.103 4.740 0.001 0.000 0.262 2 N C -0.258 175.241 175.510 -0.018 0.000 1.144 2 N CA -0.191 52.852 53.050 -0.013 0.000 0.952 2 N CB 0.501 38.974 38.487 -0.022 0.000 1.081 2 N HN 0.503 nan 8.380 nan 0.000 0.480 3 I N 3.316 123.876 120.570 -0.016 0.000 2.347 3 I HA 0.151 4.321 4.170 0.001 0.000 0.294 3 I C 0.150 176.239 176.117 -0.045 0.000 1.090 3 I CA -0.282 60.996 61.300 -0.036 0.000 1.314 3 I CB -0.396 37.614 38.000 0.018 0.000 1.423 3 I HN 0.029 nan 8.210 nan 0.000 0.503 4 V N 5.136 125.012 119.914 -0.063 0.000 2.628 4 V HA 0.564 4.684 4.120 0.001 0.000 0.306 4 V C 0.879 176.919 176.094 -0.090 0.000 1.045 4 V CA -0.846 61.435 62.300 -0.032 0.000 0.905 4 V CB 2.040 33.891 31.823 0.047 0.000 0.997 4 V HN 0.879 nan 8.190 nan 0.000 0.436 5 G N 1.960 110.705 108.800 -0.091 0.000 2.353 5 G HA2 0.437 4.397 3.960 0.001 0.000 0.239 5 G HA3 0.437 4.397 3.960 0.001 0.000 0.239 5 G C 1.045 175.852 174.900 -0.156 0.000 1.295 5 G CA 0.773 45.746 45.100 -0.212 0.000 0.884 5 G HN 1.826 nan 8.290 nan 0.000 0.537 6 G N 1.308 110.000 108.800 -0.180 0.000 2.218 6 G HA2 -0.218 3.743 3.960 0.001 0.000 0.216 6 G HA3 -0.218 3.743 3.960 0.001 0.000 0.216 6 G C 0.586 175.438 174.900 -0.081 0.000 0.994 6 G CA 0.228 45.261 45.100 -0.110 0.000 0.637 6 G HN 1.567 nan 8.290 nan 0.000 0.505 7 I N -0.741 119.775 120.570 -0.091 0.000 2.677 7 I HA 0.767 4.937 4.170 0.001 0.000 0.305 7 I C 0.426 176.527 176.117 -0.026 0.000 0.988 7 I CA -0.965 60.301 61.300 -0.056 0.000 1.260 7 I CB 1.198 39.168 38.000 -0.050 0.000 1.410 7 I HN 0.119 nan 8.210 nan 0.000 0.523 8 E N 3.189 123.378 120.200 -0.017 0.000 2.392 8 E HA 0.152 4.503 4.350 0.001 0.000 0.264 8 E C -1.669 174.973 176.600 0.071 0.000 1.024 8 E CA -0.176 56.214 56.400 -0.017 0.000 0.903 8 E CB 0.636 30.314 29.700 -0.037 0.000 0.963 8 E HN 0.614 nan 8.360 nan 0.000 0.432 9 Y N 0.294 120.571 120.300 -0.037 0.000 2.534 9 Y HA 0.479 5.028 4.550 -0.000 0.000 0.345 9 Y C -0.973 174.958 175.900 0.052 0.000 1.031 9 Y CA -1.191 56.917 58.100 0.014 0.000 1.022 9 Y CB 0.806 39.291 38.460 0.043 0.000 1.292 9 Y HN 0.354 nan 8.280 nan 0.000 0.459 10 S N 2.441 118.172 115.700 0.051 0.000 2.651 10 S HA 0.810 5.280 4.470 0.001 0.000 0.291 10 S C -0.955 173.720 174.600 0.125 0.000 1.141 10 S CA -0.667 57.526 58.200 -0.011 0.000 1.027 10 S CB 1.528 64.734 63.200 0.011 0.000 1.043 10 S HN 0.572 nan 8.310 nan 0.000 0.530 11 I N 2.185 122.793 120.570 0.064 0.000 2.382 11 I HA 0.402 4.572 4.170 0.001 0.000 0.286 11 I C -0.276 175.864 176.117 0.038 0.000 1.002 11 I CA -0.242 61.128 61.300 0.118 0.000 1.135 11 I CB 0.824 38.849 38.000 0.042 0.000 1.288 11 I HN 0.668 nan 8.210 nan 0.000 0.448 12 N N 5.201 123.932 118.700 0.051 0.000 2.721 12 N HA -0.252 4.489 4.740 0.001 0.000 0.249 12 N C 0.265 175.781 175.510 0.010 0.000 1.072 12 N CA 0.792 53.852 53.050 0.018 0.000 0.710 12 N CB -1.067 37.413 38.487 -0.013 0.000 0.993 12 N HN 0.759 nan 8.380 nan 0.000 0.547 13 N N -3.511 115.202 118.700 0.021 0.000 2.778 13 N HA -0.285 4.456 4.740 0.001 0.000 0.249 13 N C 0.726 176.234 175.510 -0.003 0.000 1.069 13 N CA 1.512 54.569 53.050 0.011 0.000 0.831 13 N CB -1.040 37.452 38.487 0.008 0.000 1.142 13 N HN 0.730 nan 8.380 nan 0.000 0.573 14 A N -1.069 121.744 122.820 -0.012 0.000 1.949 14 A HA 0.446 4.766 4.320 0.001 0.000 0.200 14 A C 0.811 178.372 177.584 -0.038 0.000 2.254 14 A CA 0.551 52.574 52.037 -0.024 0.000 1.206 14 A CB -0.103 18.882 19.000 -0.026 0.000 1.110 14 A HN 0.132 nan 8.150 nan 0.000 0.628 15 S N 0.220 115.889 115.700 -0.051 0.000 2.585 15 S HA 0.560 5.030 4.470 0.001 0.000 0.273 15 S C -0.424 174.108 174.600 -0.113 0.000 1.339 15 S CA -0.086 58.069 58.200 -0.074 0.000 1.028 15 S CB 0.427 63.577 63.200 -0.084 0.000 0.906 15 S HN 0.341 nan 8.310 nan 0.000 0.528 16 L N 1.553 122.694 121.223 -0.137 0.000 2.334 16 L HA 0.612 4.952 4.340 0.001 0.000 0.276 16 L C -0.403 176.299 176.870 -0.280 0.000 1.014 16 L CA -0.613 54.098 54.840 -0.215 0.000 0.815 16 L CB 1.447 43.418 42.059 -0.146 0.000 1.268 16 L HN 0.641 nan 8.230 nan 0.000 0.428 17 c N 0.135 118.423 118.600 -0.521 0.000 3.307 17 c HA 0.674 5.244 4.570 0.001 0.000 0.350 17 c C -0.006 173.863 174.090 -0.368 0.000 1.549 17 c CA -0.436 55.629 56.329 -0.440 0.000 1.396 17 c CB 2.619 44.884 42.510 -0.409 0.000 1.970 17 c HN 0.813 nan 8.230 nan 0.000 0.441 18 S N 0.178 115.847 115.700 -0.051 0.000 2.537 18 S HA 0.573 5.044 4.470 0.001 0.000 0.301 18 S C -0.688 174.020 174.600 0.181 0.000 1.092 18 S CA -0.420 57.807 58.200 0.046 0.000 1.048 18 S CB 1.489 64.680 63.200 -0.016 0.000 1.053 18 S HN 0.490 nan 8.310 nan 0.000 0.501 19 V N 3.139 123.034 119.914 -0.032 0.000 2.585 19 V HA 0.216 4.336 4.120 0.001 0.000 0.296 19 V C 1.468 177.388 176.094 -0.291 0.000 1.035 19 V CA 0.667 62.701 62.300 -0.444 0.000 1.084 19 V CB 0.724 32.108 31.823 -0.732 0.000 0.953 19 V HN 1.122 nan 8.190 nan 0.000 0.483 20 G N 3.920 112.604 108.800 -0.192 0.000 2.572 20 G HA2 0.143 4.104 3.960 0.001 0.000 0.214 20 G HA3 0.143 4.104 3.960 0.001 0.000 0.214 20 G C -0.188 174.247 174.900 -0.774 0.000 1.246 20 G CA 0.374 45.274 45.100 -0.333 0.000 0.835 20 G HN 0.470 nan 8.290 nan 0.000 0.551 21 F N -0.234 119.781 119.950 0.108 0.000 2.608 21 F HA 0.488 5.016 4.527 0.001 0.000 0.309 21 F C -0.100 175.769 175.800 0.116 0.000 1.103 21 F CA -1.009 57.044 58.000 0.089 0.000 0.954 21 F CB 2.110 41.163 39.000 0.088 0.000 1.267 21 F HN -0.081 nan 8.300 nan 0.000 0.444 22 S N 2.156 118.006 115.700 0.250 0.000 2.533 22 S HA 0.564 5.035 4.470 0.001 0.000 0.282 22 S C -0.257 174.441 174.600 0.163 0.000 1.304 22 S CA -0.583 57.730 58.200 0.188 0.000 1.063 22 S CB 0.614 63.884 63.200 0.117 0.000 0.881 22 S HN 0.544 nan 8.310 nan 0.000 0.493 23 V N 0.524 120.512 119.914 0.124 0.000 3.130 23 V HA 0.970 5.090 4.120 0.001 0.000 0.310 23 V C -0.248 175.846 176.094 -0.001 0.000 1.158 23 V CA -1.039 61.286 62.300 0.042 0.000 1.029 23 V CB 1.833 33.650 31.823 -0.009 0.000 1.057 23 V HN 0.842 nan 8.190 nan 0.000 0.436 24 T N -0.487 114.035 114.554 -0.053 0.000 2.916 24 T HA 0.704 5.055 4.350 0.001 0.000 0.292 24 T C -0.559 174.052 174.700 -0.149 0.000 1.055 24 T CA -0.756 61.304 62.100 -0.067 0.000 1.009 24 T CB 2.327 71.176 68.868 -0.032 0.000 1.118 24 T HN 0.948 nan 8.240 nan 0.000 0.497 25 R N 1.036 121.446 120.500 -0.149 0.000 2.547 25 R HA 0.486 4.827 4.340 0.001 0.000 0.280 25 R C 0.908 177.171 176.300 -0.061 0.000 1.630 25 R CA 0.645 56.640 56.100 -0.175 0.000 1.470 25 R CB 0.277 30.362 30.300 -0.357 0.000 1.178 25 R HN 1.314 nan 8.270 nan 0.000 0.591 26 G N 1.981 110.755 108.800 -0.044 0.000 2.536 26 G HA2 -0.441 3.519 3.960 0.001 0.000 0.280 26 G HA3 -0.441 3.519 3.960 0.001 0.000 0.280 26 G C 0.602 175.499 174.900 -0.006 0.000 1.152 26 G CA 0.336 45.426 45.100 -0.016 0.000 0.970 26 G HN 0.579 nan 8.290 nan 0.000 0.549 27 A N -0.433 122.392 122.820 0.009 0.000 2.208 27 A HA 0.489 4.810 4.320 0.001 0.000 0.209 27 A C 1.390 178.990 177.584 0.026 0.000 1.161 27 A CA 2.011 54.056 52.037 0.014 0.000 0.782 27 A CB -0.375 18.634 19.000 0.015 0.000 0.816 27 A HN 1.351 nan 8.150 nan 0.000 0.477 28 T N 2.034 116.613 114.554 0.042 0.000 2.814 28 T HA 0.298 4.648 4.350 0.001 0.000 0.297 28 T C -0.042 174.707 174.700 0.083 0.000 0.956 28 T CA -0.092 62.057 62.100 0.082 0.000 1.123 28 T CB 0.777 69.745 68.868 0.167 0.000 0.902 28 T HN 0.334 nan 8.240 nan 0.000 0.528 29 K N 1.803 122.253 120.400 0.085 0.000 2.218 29 K HA 0.631 4.952 4.320 0.001 0.000 0.276 29 K C 0.531 177.220 176.600 0.149 0.000 1.022 29 K CA -0.644 55.694 56.287 0.085 0.000 0.946 29 K CB 1.217 33.752 32.500 0.058 0.000 1.000 29 K HN 0.782 nan 8.250 nan 0.000 0.468 30 G N 1.387 110.282 108.800 0.158 0.000 2.645 30 G HA2 0.637 4.598 3.960 0.001 0.000 0.292 30 G HA3 0.637 4.598 3.960 0.001 0.000 0.292 30 G C -1.807 173.193 174.900 0.167 0.000 1.415 30 G CA -0.848 44.371 45.100 0.198 0.000 0.785 30 G HN 0.477 nan 8.290 nan 0.000 0.483 31 F N -0.534 119.462 119.950 0.076 0.000 2.588 31 F HA 0.782 5.309 4.527 -0.000 0.000 0.310 31 F C -0.245 175.588 175.800 0.055 0.000 1.082 31 F CA -1.799 56.216 58.000 0.024 0.000 0.929 31 F CB 1.246 40.193 39.000 -0.088 0.000 1.254 31 F HN 0.617 nan 8.300 nan 0.000 0.455 32 V N -0.119 120.024 119.914 0.382 0.000 2.743 32 V HA 0.903 5.024 4.120 0.001 0.000 0.301 32 V C -0.208 176.112 176.094 0.376 0.000 1.057 32 V CA 0.172 62.670 62.300 0.331 0.000 1.006 32 V CB 0.953 32.982 31.823 0.344 0.000 1.024 32 V HN 1.255 nan 8.190 nan 0.000 0.473 33 T N 1.340 116.077 114.554 0.304 0.000 2.648 33 T HA 0.700 5.050 4.350 0.001 0.000 0.304 33 T C -0.602 174.258 174.700 0.267 0.000 1.312 33 T CA 0.033 62.319 62.100 0.311 0.000 1.023 33 T CB 1.426 70.537 68.868 0.405 0.000 1.612 33 T HN 1.621 nan 8.240 nan 0.000 0.487 34 A N 0.096 123.037 122.820 0.202 0.000 2.340 34 A HA 0.611 4.932 4.320 0.001 0.000 0.268 34 A C 1.505 179.148 177.584 0.098 0.000 1.100 34 A CA 0.313 52.415 52.037 0.109 0.000 0.803 34 A CB 0.159 19.090 19.000 -0.117 0.000 1.043 34 A HN 1.091 nan 8.150 nan 0.000 0.488 35 G N 0.320 109.217 108.800 0.162 0.000 2.443 35 G HA2 -0.199 3.761 3.960 0.001 0.000 0.219 35 G HA3 -0.199 3.761 3.960 0.001 0.000 0.219 35 G C 1.155 176.047 174.900 -0.013 0.000 1.131 35 G CA 1.158 46.374 45.100 0.193 0.000 0.775 35 G HN 1.035 nan 8.290 nan 0.000 0.547 36 H N -0.957 117.870 119.070 -0.405 0.000 2.563 36 H HA 0.070 4.627 4.556 0.001 0.000 0.272 36 H C 1.770 176.874 175.328 -0.374 0.000 1.005 36 H CA 0.797 56.336 56.048 -0.847 0.000 1.171 36 H CB -0.703 28.164 29.762 -1.491 0.000 1.351 36 H HN 0.275 nan 8.280 nan 0.000 0.602 37 c N 1.001 119.373 118.600 -0.380 0.000 2.464 37 c HA 0.341 4.911 4.570 0.001 0.000 0.278 37 c C 1.617 175.534 174.090 -0.288 0.000 1.375 37 c CA 0.713 56.908 56.329 -0.223 0.000 1.761 37 c CB -0.573 41.971 42.510 0.057 0.000 1.944 37 c HN 0.841 nan 8.230 nan 0.000 0.509 38 G N -0.599 107.887 108.800 -0.524 0.000 2.601 38 G HA2 0.505 4.465 3.960 0.001 0.000 0.291 38 G HA3 0.505 4.465 3.960 0.001 0.000 0.291 38 G C -0.724 173.776 174.900 -0.667 0.000 1.456 38 G CA 0.062 44.632 45.100 -0.883 0.000 0.804 38 G HN 0.173 nan 8.290 nan 0.000 0.499 39 T N -1.662 112.624 114.554 -0.447 0.000 2.874 39 T HA 0.584 4.935 4.350 0.001 0.000 0.281 39 T C 0.680 175.270 174.700 -0.183 0.000 0.994 39 T CA -0.594 61.376 62.100 -0.215 0.000 1.015 39 T CB 1.478 70.276 68.868 -0.116 0.000 1.028 39 T HN 0.704 nan 8.240 nan 0.000 0.523 40 V N 2.756 122.639 119.914 -0.053 0.000 2.814 40 V HA 0.016 4.136 4.120 0.001 0.000 0.307 40 V C 1.219 177.299 176.094 -0.022 0.000 1.089 40 V CA 0.791 63.084 62.300 -0.011 0.000 1.212 40 V CB -0.804 31.014 31.823 -0.008 0.000 0.912 40 V HN 1.114 nan 8.190 nan 0.000 0.497 41 N N 0.319 119.018 118.700 -0.003 0.000 2.815 41 N HA -0.208 4.532 4.740 0.001 0.000 0.247 41 N C 0.419 175.938 175.510 0.015 0.000 1.030 41 N CA 0.449 53.495 53.050 -0.007 0.000 0.881 41 N CB -0.610 37.862 38.487 -0.024 0.000 1.134 41 N HN 0.999 nan 8.380 nan 0.000 0.582 42 A N 0.739 123.562 122.820 0.005 0.000 2.498 42 A HA 0.334 4.655 4.320 0.001 0.000 0.239 42 A C 0.661 178.341 177.584 0.160 0.000 1.068 42 A CA 0.516 52.548 52.037 -0.008 0.000 0.766 42 A CB 0.322 19.172 19.000 -0.249 0.000 1.003 42 A HN 0.193 nan 8.150 nan 0.000 0.497 43 T N 2.350 116.968 114.554 0.107 0.000 2.761 43 T HA 0.469 4.819 4.350 0.001 0.000 0.296 43 T C 0.427 175.246 174.700 0.197 0.000 0.934 43 T CA 0.518 62.690 62.100 0.121 0.000 1.091 43 T CB 0.787 69.694 68.868 0.065 0.000 0.896 43 T HN 0.961 nan 8.240 nan 0.000 0.515 44 A N 4.793 127.729 122.820 0.194 0.000 2.289 44 A HA 0.648 4.969 4.320 0.001 0.000 0.298 44 A C 0.292 177.995 177.584 0.197 0.000 1.208 44 A CA -0.684 51.514 52.037 0.268 0.000 0.845 44 A CB 0.459 19.531 19.000 0.121 0.000 1.125 44 A HN 0.824 nan 8.150 nan 0.000 0.517 45 R N 1.341 121.975 120.500 0.223 0.000 2.670 45 R HA 0.683 5.024 4.340 0.001 0.000 0.289 45 R C -1.322 175.079 176.300 0.169 0.000 0.965 45 R CA -0.439 55.749 56.100 0.147 0.000 0.899 45 R CB 2.072 32.431 30.300 0.098 0.000 1.173 45 R HN 0.700 nan 8.270 nan 0.000 0.456 46 I N 1.461 122.102 120.570 0.117 0.000 2.439 46 I HA 0.273 4.443 4.170 0.001 0.000 0.285 46 I C 0.470 176.621 176.117 0.056 0.000 1.021 46 I CA -0.229 61.128 61.300 0.094 0.000 1.091 46 I CB 2.138 40.184 38.000 0.076 0.000 1.242 46 I HN 0.937 nan 8.210 nan 0.000 0.439 47 G N 4.288 113.114 108.800 0.044 0.000 2.272 47 G HA2 -0.104 3.856 3.960 0.001 0.000 0.280 47 G HA3 -0.104 3.856 3.960 0.001 0.000 0.280 47 G C 0.992 175.908 174.900 0.027 0.000 1.067 47 G CA 0.515 45.632 45.100 0.028 0.000 0.902 47 G HN 1.426 nan 8.290 nan 0.000 0.500 48 G N -1.118 107.701 108.800 0.032 0.000 2.435 48 G HA2 0.091 4.051 3.960 0.001 0.000 0.245 48 G HA3 0.091 4.051 3.960 0.001 0.000 0.245 48 G C 1.106 176.024 174.900 0.031 0.000 1.073 48 G CA 1.420 46.537 45.100 0.028 0.000 0.638 48 G HN 2.389 nan 8.290 nan 0.000 0.521 49 A N 0.687 123.527 122.820 0.033 0.000 2.409 49 A HA 0.637 4.957 4.320 0.001 0.000 0.262 49 A C 0.686 178.295 177.584 0.042 0.000 1.113 49 A CA 0.328 52.384 52.037 0.032 0.000 0.790 49 A CB 0.903 19.919 19.000 0.027 0.000 1.046 49 A HN 1.194 nan 8.150 nan 0.000 0.496 50 V N 3.702 123.637 119.914 0.036 0.000 2.529 50 V HA 0.132 4.253 4.120 0.001 0.000 0.292 50 V C 1.323 177.436 176.094 0.032 0.000 1.028 50 V CA 0.909 63.232 62.300 0.038 0.000 1.074 50 V CB 0.950 32.788 31.823 0.026 0.000 0.958 50 V HN 0.966 nan 8.190 nan 0.000 0.481 51 V N 1.831 121.768 119.914 0.038 0.000 3.612 51 V HA 0.804 4.924 4.120 0.001 0.000 0.268 51 V C 0.690 176.775 176.094 -0.015 0.000 1.365 51 V CA 0.812 63.129 62.300 0.027 0.000 1.044 51 V CB 0.016 31.878 31.823 0.065 0.000 0.820 51 V HN 1.076 nan 8.190 nan 0.000 0.444 52 G N 0.335 109.109 108.800 -0.043 0.000 2.323 52 G HA2 0.517 4.477 3.960 0.001 0.000 0.291 52 G HA3 0.517 4.477 3.960 0.001 0.000 0.291 52 G C -0.795 174.031 174.900 -0.123 0.000 1.278 52 G CA 0.267 45.298 45.100 -0.116 0.000 0.860 52 G HN 0.897 nan 8.290 nan 0.000 0.504 53 T N -2.260 112.174 114.554 -0.201 0.000 2.900 53 T HA 0.652 5.002 4.350 0.001 0.000 0.303 53 T C -0.894 173.647 174.700 -0.265 0.000 1.142 53 T CA -0.711 61.314 62.100 -0.124 0.000 1.007 53 T CB 1.746 70.569 68.868 -0.074 0.000 1.156 53 T HN 0.592 nan 8.240 nan 0.000 0.490 54 F N 1.624 121.405 119.950 -0.280 0.000 2.578 54 F HA 0.451 4.977 4.527 -0.000 0.000 0.381 54 F C 1.561 177.085 175.800 -0.460 0.000 1.069 54 F CA -0.069 57.714 58.000 -0.361 0.000 1.231 54 F CB 0.470 39.337 39.000 -0.220 0.000 1.086 54 F HN 0.926 nan 8.300 nan 0.000 0.564 55 A N 3.166 125.571 122.820 -0.692 0.000 2.044 55 A HA 0.659 4.979 4.320 0.001 0.000 0.213 55 A C 0.733 178.034 177.584 -0.473 0.000 1.169 55 A CA 0.878 52.476 52.037 -0.732 0.000 0.724 55 A CB -0.058 18.092 19.000 -1.416 0.000 0.840 55 A HN 0.823 nan 8.150 nan 0.000 0.463 56 A N -0.686 121.850 122.820 -0.475 0.000 2.605 56 A HA 0.700 5.020 4.320 0.001 0.000 0.294 56 A C -0.940 176.601 177.584 -0.072 0.000 1.062 56 A CA -0.506 51.401 52.037 -0.216 0.000 0.682 56 A CB 0.991 19.819 19.000 -0.288 0.000 1.278 56 A HN 0.908 nan 8.150 nan 0.000 0.410 57 R N -0.994 119.585 120.500 0.133 0.000 2.690 57 R HA 0.778 5.118 4.340 0.001 0.000 0.269 57 R C -2.067 174.409 176.300 0.294 0.000 1.037 57 R CA -0.731 55.519 56.100 0.249 0.000 0.877 57 R CB 1.207 31.641 30.300 0.223 0.000 1.255 57 R HN 0.842 nan 8.270 nan 0.000 0.467 58 V N 1.674 121.784 119.914 0.326 0.000 2.524 58 V HA 0.747 4.867 4.120 0.001 0.000 0.297 58 V C -1.591 174.712 176.094 0.349 0.000 1.035 58 V CA -0.453 62.014 62.300 0.277 0.000 0.867 58 V CB 1.288 33.250 31.823 0.232 0.000 1.004 58 V HN 0.747 nan 8.190 nan 0.000 0.426 59 F N 7.613 127.648 119.950 0.142 0.000 2.652 59 F HA 0.725 5.253 4.527 0.001 0.000 0.320 59 F C -2.485 173.385 175.800 0.117 0.000 1.115 59 F CA -0.875 57.216 58.000 0.151 0.000 1.053 59 F CB 1.922 41.030 39.000 0.180 0.000 1.297 59 F HN 0.475 nan 8.300 nan 0.000 0.471 60 P HA 0.571 nan 4.420 nan 0.000 0.342 60 P C 0.628 177.782 177.300 -0.244 0.000 1.369 60 P CA 0.997 63.601 63.100 -0.827 0.000 0.800 60 P CB 0.541 31.744 31.700 -0.827 0.000 1.884 61 G N -0.528 108.174 108.800 -0.162 0.000 4.655 61 G HA2 -0.206 3.755 3.960 0.001 0.000 0.220 61 G HA3 -0.206 3.755 3.960 0.001 0.000 0.220 61 G C 0.445 175.343 174.900 -0.004 0.000 1.403 61 G CA 0.412 45.474 45.100 -0.063 0.000 0.931 61 G HN 0.736 nan 8.290 nan 0.000 0.654 62 N N 0.965 119.702 118.700 0.063 0.000 2.619 62 N HA 0.590 5.330 4.740 0.001 0.000 0.294 62 N C -1.611 174.073 175.510 0.290 0.000 1.279 62 N CA -0.267 52.868 53.050 0.141 0.000 0.867 62 N CB 1.626 40.197 38.487 0.141 0.000 1.329 62 N HN 0.304 nan 8.380 nan 0.000 0.557 63 D N 0.380 120.989 120.400 0.348 0.000 2.586 63 D HA 0.192 4.832 4.640 0.001 0.000 0.254 63 D C -1.145 175.370 176.300 0.359 0.000 1.248 63 D CA -0.355 53.939 54.000 0.489 0.000 0.843 63 D CB 0.382 41.529 40.800 0.579 0.000 1.332 63 D HN 0.531 nan 8.370 nan 0.000 0.523 64 R N 0.660 121.369 120.500 0.349 0.000 2.698 64 R HA 0.955 5.296 4.340 0.001 0.000 0.275 64 R C -1.506 175.017 176.300 0.372 0.000 1.001 64 R CA -1.169 55.140 56.100 0.347 0.000 0.896 64 R CB 1.843 32.358 30.300 0.358 0.000 1.218 64 R HN 0.082 nan 8.270 nan 0.000 0.462 65 A N 2.229 125.253 122.820 0.340 0.000 2.612 65 A HA 0.685 5.006 4.320 0.001 0.000 0.293 65 A C -2.057 175.621 177.584 0.157 0.000 1.075 65 A CA -0.865 51.321 52.037 0.249 0.000 0.680 65 A CB 1.669 20.852 19.000 0.304 0.000 1.279 65 A HN 0.815 nan 8.150 nan 0.000 0.411 66 W N 1.136 122.252 121.300 -0.306 0.000 2.819 66 W HA 0.681 5.342 4.660 0.002 0.000 0.337 66 W C -2.144 174.008 176.519 -0.612 0.000 1.077 66 W CA -1.107 55.995 57.345 -0.405 0.000 1.226 66 W CB 0.873 30.134 29.460 -0.332 0.000 1.419 66 W HN 0.472 nan 8.180 nan 0.000 0.502 67 V N 4.017 123.376 119.914 -0.925 0.000 2.383 67 V HA 0.200 4.321 4.120 0.001 0.000 0.275 67 V C 0.449 176.026 176.094 -0.862 0.000 1.036 67 V CA -0.410 61.161 62.300 -1.214 0.000 0.889 67 V CB 1.158 31.924 31.823 -1.762 0.000 0.985 67 V HN 0.529 nan 8.190 nan 0.000 0.459 68 S N 6.657 121.832 115.700 -0.875 0.000 2.489 68 S HA 0.687 5.157 4.470 0.001 0.000 0.277 68 S C -0.465 173.960 174.600 -0.292 0.000 1.230 68 S CA -0.707 57.192 58.200 -0.503 0.000 1.053 68 S CB 0.765 63.653 63.200 -0.521 0.000 0.955 68 S HN 0.478 nan 8.310 nan 0.000 0.488 69 L N 2.797 123.939 121.223 -0.135 0.000 2.379 69 L HA 0.467 4.807 4.340 0.001 0.000 0.269 69 L C 1.226 178.072 176.870 -0.039 0.000 1.084 69 L CA -0.885 53.906 54.840 -0.081 0.000 0.802 69 L CB 1.117 43.168 42.059 -0.014 0.000 1.175 69 L HN 0.835 nan 8.230 nan 0.000 0.448 70 T N -2.041 112.496 114.554 -0.028 0.000 2.898 70 T HA 0.054 4.404 4.350 0.001 0.000 0.301 70 T C 1.127 175.829 174.700 0.002 0.000 1.049 70 T CA -0.558 61.535 62.100 -0.013 0.000 1.095 70 T CB 1.050 69.912 68.868 -0.010 0.000 0.976 70 T HN 0.595 nan 8.240 nan 0.000 0.539 71 S N 1.645 117.347 115.700 0.004 0.000 2.462 71 S HA -0.083 4.388 4.470 0.001 0.000 0.243 71 S C 2.318 176.923 174.600 0.008 0.000 1.003 71 S CA 0.857 59.062 58.200 0.009 0.000 0.970 71 S CB -0.804 62.401 63.200 0.007 0.000 0.762 71 S HN 0.931 nan 8.310 nan 0.000 0.510 72 A N 0.776 123.600 122.820 0.007 0.000 2.121 72 A HA -0.004 4.317 4.320 0.001 0.000 0.218 72 A C 1.109 178.699 177.584 0.010 0.000 1.154 72 A CA 0.648 52.690 52.037 0.007 0.000 0.679 72 A CB -0.106 18.898 19.000 0.007 0.000 0.795 72 A HN 0.336 nan 8.150 nan 0.000 0.458 73 Q N 0.578 120.387 119.800 0.015 0.000 2.352 73 Q HA 0.298 4.638 4.340 0.001 0.000 0.260 73 Q C -0.702 175.309 176.000 0.018 0.000 0.976 73 Q CA 0.450 56.265 55.803 0.021 0.000 0.881 73 Q CB 0.355 29.113 28.738 0.034 0.000 1.235 73 Q HN 0.208 nan 8.270 nan 0.000 0.419 74 T N 2.998 117.559 114.554 0.012 0.000 2.770 74 T HA 0.445 4.795 4.350 0.001 0.000 0.297 74 T C 0.306 175.009 174.700 0.005 0.000 0.997 74 T CA -0.567 61.534 62.100 0.003 0.000 0.949 74 T CB 0.238 69.099 68.868 -0.011 0.000 0.941 74 T HN 0.264 nan 8.240 nan 0.000 0.457 75 L N 4.582 125.813 121.223 0.013 0.000 2.360 75 L HA 0.456 4.796 4.340 0.001 0.000 0.276 75 L C -0.187 176.682 176.870 -0.002 0.000 1.121 75 L CA -0.432 54.420 54.840 0.021 0.000 0.845 75 L CB 0.276 42.358 42.059 0.037 0.000 1.143 75 L HN 0.396 nan 8.230 nan 0.000 0.452 76 L N 5.628 126.845 121.223 -0.010 0.000 2.362 76 L HA 0.459 4.800 4.340 0.001 0.000 0.271 76 L C -1.975 174.888 176.870 -0.011 0.000 1.002 76 L CA -1.536 53.279 54.840 -0.040 0.000 0.818 76 L CB 2.443 44.443 42.059 -0.099 0.000 1.298 76 L HN 0.402 nan 8.230 nan 0.000 0.420 77 P HA 0.191 nan 4.420 nan 0.000 0.220 77 P C -0.876 176.449 177.300 0.042 0.000 1.778 77 P CA -0.095 63.022 63.100 0.029 0.000 0.912 77 P CB -0.045 31.662 31.700 0.012 0.000 1.861 78 R N -0.409 120.120 120.500 0.048 0.000 2.698 78 R HA 0.629 4.969 4.340 0.001 0.000 0.275 78 R C -1.070 175.305 176.300 0.125 0.000 1.001 78 R CA -1.070 55.075 56.100 0.076 0.000 0.896 78 R CB 2.484 32.767 30.300 -0.028 0.000 1.218 78 R HN -0.109 nan 8.270 nan 0.000 0.462 79 V N 1.715 121.725 119.914 0.160 0.000 2.495 79 V HA 0.478 4.598 4.120 0.001 0.000 0.298 79 V C 0.105 176.262 176.094 0.107 0.000 1.031 79 V CA -0.849 61.516 62.300 0.108 0.000 0.871 79 V CB 1.740 33.637 31.823 0.124 0.000 0.988 79 V HN 0.955 nan 8.190 nan 0.000 0.432 80 A N 3.802 126.653 122.820 0.052 0.000 2.477 80 A HA 0.452 4.772 4.320 0.001 0.000 0.246 80 A C 0.242 177.710 177.584 -0.193 0.000 1.078 80 A CA 0.157 52.150 52.037 -0.074 0.000 0.770 80 A CB -0.208 18.759 19.000 -0.054 0.000 1.011 80 A HN 0.887 nan 8.150 nan 0.000 0.494 81 N N 1.747 120.210 118.700 -0.395 0.000 2.648 81 N HA 0.466 5.207 4.740 0.001 0.000 0.261 81 N C 0.476 175.755 175.510 -0.386 0.000 1.138 81 N CA 0.822 53.529 53.050 -0.571 0.000 0.804 81 N CB 0.388 38.298 38.487 -0.961 0.000 1.237 81 N HN 1.483 nan 8.380 nan 0.000 0.532 82 G N 2.059 110.720 108.800 -0.231 0.000 2.596 82 G HA2 -0.324 3.637 3.960 0.001 0.000 0.295 82 G HA3 -0.324 3.637 3.960 0.001 0.000 0.295 82 G C 0.663 175.399 174.900 -0.274 0.000 1.240 82 G CA 0.423 45.405 45.100 -0.198 0.000 0.985 82 G HN 0.586 nan 8.290 nan 0.000 0.555 83 S N 0.124 115.667 115.700 -0.261 0.000 2.607 83 S HA 0.396 4.866 4.470 0.001 0.000 0.224 83 S C 1.140 175.454 174.600 -0.477 0.000 0.969 83 S CA 1.199 59.222 58.200 -0.294 0.000 0.927 83 S CB 0.002 63.100 63.200 -0.170 0.000 0.772 83 S HN 1.139 nan 8.310 nan 0.000 0.533 84 S N 0.139 115.509 115.700 -0.550 0.000 2.776 84 S HA 0.823 5.293 4.470 0.001 0.000 0.306 84 S C -1.130 172.890 174.600 -0.967 0.000 1.114 84 S CA -0.689 57.146 58.200 -0.608 0.000 0.973 84 S CB 0.610 63.627 63.200 -0.306 0.000 1.250 84 S HN 0.110 nan 8.310 nan 0.000 0.549 85 F N -0.362 119.515 119.950 -0.121 0.000 2.613 85 F HA 0.623 5.150 4.527 -0.000 0.000 0.310 85 F C -0.684 175.050 175.800 -0.110 0.000 1.085 85 F CA -0.888 57.045 58.000 -0.112 0.000 0.945 85 F CB 1.929 40.891 39.000 -0.064 0.000 1.298 85 F HN 0.299 nan 8.300 nan 0.000 0.455 86 V N 1.128 121.099 119.914 0.096 0.000 2.417 86 V HA 0.448 4.568 4.120 0.001 0.000 0.291 86 V C -0.354 175.810 176.094 0.117 0.000 1.024 86 V CA -0.752 61.590 62.300 0.071 0.000 0.861 86 V CB 1.778 33.639 31.823 0.064 0.000 0.985 86 V HN 0.814 nan 8.190 nan 0.000 0.436 87 T N 4.213 118.821 114.554 0.090 0.000 2.869 87 T HA 0.358 4.708 4.350 0.001 0.000 0.295 87 T C 0.035 174.785 174.700 0.082 0.000 0.987 87 T CA -0.288 61.856 62.100 0.074 0.000 1.109 87 T CB 1.284 70.179 68.868 0.044 0.000 0.932 87 T HN 0.375 nan 8.240 nan 0.000 0.518 88 V N 5.122 125.090 119.914 0.089 0.000 2.427 88 V HA 0.209 4.330 4.120 0.001 0.000 0.268 88 V C 1.279 177.394 176.094 0.035 0.000 1.046 88 V CA -0.083 62.266 62.300 0.082 0.000 0.970 88 V CB 0.553 32.445 31.823 0.116 0.000 1.001 88 V HN 0.822 nan 8.190 nan 0.000 0.476 89 R N 2.920 123.433 120.500 0.022 0.000 2.282 89 R HA 0.451 4.792 4.340 0.001 0.000 0.195 89 R C 0.847 177.141 176.300 -0.010 0.000 0.909 89 R CA 0.547 56.652 56.100 0.008 0.000 1.039 89 R CB 0.965 31.274 30.300 0.014 0.000 1.015 89 R HN 0.886 nan 8.270 nan 0.000 0.513 90 G N -0.414 108.368 108.800 -0.029 0.000 2.323 90 G HA2 0.035 3.995 3.960 0.001 0.000 0.291 90 G HA3 0.035 3.995 3.960 0.001 0.000 0.291 90 G C -1.002 173.850 174.900 -0.080 0.000 1.278 90 G CA -0.257 44.815 45.100 -0.047 0.000 0.860 90 G HN -0.006 nan 8.290 nan 0.000 0.504 91 S N -0.800 114.854 115.700 -0.076 0.000 2.740 91 S HA 0.410 4.881 4.470 0.001 0.000 0.244 91 S C 0.079 174.652 174.600 -0.044 0.000 1.101 91 S CA 0.132 58.276 58.200 -0.092 0.000 1.123 91 S CB 0.432 63.558 63.200 -0.123 0.000 1.012 91 S HN 0.761 nan 8.310 nan 0.000 0.491 92 T N 2.999 117.540 114.554 -0.023 0.000 2.829 92 T HA 0.090 4.440 4.350 0.001 0.000 0.293 92 T C 0.040 174.750 174.700 0.016 0.000 0.970 92 T CA 0.333 62.432 62.100 -0.002 0.000 1.168 92 T CB 0.378 69.249 68.868 0.006 0.000 0.911 92 T HN 0.585 nan 8.240 nan 0.000 0.535 93 E N 2.342 122.557 120.200 0.025 0.000 2.257 93 E HA 0.418 4.768 4.350 0.001 0.000 0.278 93 E C 0.104 176.738 176.600 0.058 0.000 1.049 93 E CA -0.750 55.681 56.400 0.051 0.000 0.876 93 E CB 0.469 30.196 29.700 0.046 0.000 1.035 93 E HN 0.740 nan 8.360 nan 0.000 0.419 94 A N 3.612 126.481 122.820 0.083 0.000 2.407 94 A HA 0.488 4.809 4.320 0.001 0.000 0.248 94 A C 0.167 177.796 177.584 0.075 0.000 1.082 94 A CA 0.166 52.251 52.037 0.081 0.000 0.785 94 A CB 0.674 19.737 19.000 0.105 0.000 1.020 94 A HN 0.772 nan 8.150 nan 0.000 0.489 95 A N 1.425 124.279 122.820 0.056 0.000 2.272 95 A HA 0.537 4.858 4.320 0.001 0.000 0.275 95 A C 0.383 177.995 177.584 0.047 0.000 1.096 95 A CA -0.421 51.641 52.037 0.042 0.000 0.822 95 A CB -0.046 18.972 19.000 0.029 0.000 1.088 95 A HN 1.162 nan 8.150 nan 0.000 0.495 96 V N 0.724 120.656 119.914 0.030 0.000 2.694 96 V HA 0.362 4.483 4.120 0.001 0.000 0.306 96 V C 1.659 177.776 176.094 0.038 0.000 1.054 96 V CA 1.960 64.278 62.300 0.031 0.000 1.161 96 V CB 0.070 31.901 31.823 0.012 0.000 0.916 96 V HN 1.962 nan 8.190 nan 0.000 0.490 97 G N 3.244 112.073 108.800 0.049 0.000 2.241 97 G HA2 -0.125 3.835 3.960 0.001 0.000 0.244 97 G HA3 -0.125 3.835 3.960 0.001 0.000 0.244 97 G C 0.483 175.419 174.900 0.060 0.000 0.998 97 G CA 0.190 45.319 45.100 0.049 0.000 0.621 97 G HN 1.581 nan 8.290 nan 0.000 0.519 98 A N 0.518 123.380 122.820 0.070 0.000 2.445 98 A HA 0.761 5.082 4.320 0.001 0.000 0.242 98 A C 1.027 178.667 177.584 0.093 0.000 1.075 98 A CA 1.147 53.230 52.037 0.077 0.000 0.777 98 A CB 0.331 19.380 19.000 0.083 0.000 1.013 98 A HN 2.124 nan 8.150 nan 0.000 0.493 99 A N 0.834 123.703 122.820 0.081 0.000 2.371 99 A HA 0.565 4.885 4.320 0.001 0.000 0.257 99 A C 0.004 177.647 177.584 0.098 0.000 1.089 99 A CA 0.013 52.099 52.037 0.082 0.000 0.794 99 A CB 0.447 19.484 19.000 0.061 0.000 1.029 99 A HN 2.058 nan 8.150 nan 0.000 0.488 100 V N 1.517 121.492 119.914 0.102 0.000 3.120 100 V HA 0.564 4.684 4.120 0.001 0.000 0.303 100 V C -0.854 175.235 176.094 -0.008 0.000 1.238 100 V CA -0.503 61.863 62.300 0.110 0.000 1.008 100 V CB 1.844 33.812 31.823 0.243 0.000 1.064 100 V HN 1.236 nan 8.190 nan 0.000 0.434 101 c N 3.663 122.190 118.600 -0.123 0.000 2.913 101 c HA 0.957 5.528 4.570 0.001 0.000 0.322 101 c C -0.388 173.336 174.090 -0.611 0.000 1.292 101 c CA -0.860 55.198 56.329 -0.452 0.000 1.649 101 c CB 2.005 44.082 42.510 -0.720 0.000 2.139 101 c HN 1.086 nan 8.230 nan 0.000 0.475 102 R N 0.200 120.149 120.500 -0.918 0.000 2.771 102 R HA 0.835 5.176 4.340 0.001 0.000 0.274 102 R C -1.179 174.750 176.300 -0.619 0.000 0.987 102 R CA -0.256 55.269 56.100 -0.958 0.000 0.908 102 R CB 1.595 30.833 30.300 -1.770 0.000 1.213 102 R HN 0.564 nan 8.270 nan 0.000 0.468 103 S N -0.091 115.393 115.700 -0.360 0.000 2.521 103 S HA 0.872 5.343 4.470 0.001 0.000 0.295 103 S C -0.998 173.519 174.600 -0.137 0.000 1.098 103 S CA -0.222 57.897 58.200 -0.135 0.000 0.999 103 S CB 1.663 64.870 63.200 0.013 0.000 1.034 103 S HN 0.960 nan 8.310 nan 0.000 0.483 104 G N 2.487 111.230 108.800 -0.094 0.000 2.632 104 G HA2 0.411 4.372 3.960 0.001 0.000 0.292 104 G HA3 0.411 4.372 3.960 0.001 0.000 0.292 104 G C -0.194 174.671 174.900 -0.058 0.000 1.465 104 G CA -0.829 44.224 45.100 -0.078 0.000 0.824 104 G HN 0.680 nan 8.290 nan 0.000 0.509 105 R N -0.678 119.790 120.500 -0.053 0.000 2.280 105 R HA 0.149 4.489 4.340 0.001 0.000 0.207 105 R C 1.470 177.744 176.300 -0.043 0.000 1.043 105 R CA 2.013 58.084 56.100 -0.048 0.000 1.006 105 R CB -0.668 29.601 30.300 -0.053 0.000 0.885 105 R HN 0.362 nan 8.270 nan 0.000 0.467 106 T N -0.438 114.091 114.554 -0.042 0.000 2.988 106 T HA -0.017 4.333 4.350 0.001 0.000 0.240 106 T C 1.387 176.065 174.700 -0.035 0.000 1.014 106 T CA 1.344 63.423 62.100 -0.035 0.000 1.155 106 T CB 0.049 68.900 68.868 -0.028 0.000 0.872 106 T HN 0.553 nan 8.240 nan 0.000 0.440 107 T N -0.756 113.772 114.554 -0.044 0.000 3.092 107 T HA 0.546 4.896 4.350 0.001 0.000 0.258 107 T C 1.243 175.913 174.700 -0.050 0.000 1.031 107 T CA 0.400 62.472 62.100 -0.046 0.000 0.925 107 T CB 0.009 68.846 68.868 -0.053 0.000 1.036 107 T HN 0.591 nan 8.240 nan 0.000 0.544 108 G N 1.510 110.282 108.800 -0.046 0.000 2.562 108 G HA2 -0.265 3.695 3.960 0.001 0.000 0.250 108 G HA3 -0.265 3.695 3.960 0.001 0.000 0.250 108 G C -0.640 174.251 174.900 -0.015 0.000 1.269 108 G CA -0.259 44.828 45.100 -0.022 0.000 0.919 108 G HN 0.605 nan 8.290 nan 0.000 0.574 109 Y N 3.074 123.299 120.300 -0.125 0.000 2.452 109 Y HA 0.575 5.125 4.550 0.000 0.000 0.348 109 Y C 0.400 176.218 175.900 -0.137 0.000 0.985 109 Y CA -0.073 57.942 58.100 -0.142 0.000 1.214 109 Y CB 0.571 38.957 38.460 -0.122 0.000 1.136 109 Y HN 0.487 nan 8.280 nan 0.000 0.523 110 Q N 4.890 124.384 119.800 -0.509 0.000 2.394 110 Q HA 0.553 4.893 4.340 0.001 0.000 0.273 110 Q C -1.140 174.557 176.000 -0.505 0.000 1.089 110 Q CA -0.600 54.976 55.803 -0.379 0.000 0.812 110 Q CB 2.272 30.844 28.738 -0.277 0.000 1.353 110 Q HN 0.697 nan 8.270 nan 0.000 0.438 111 c N -0.048 118.369 118.600 -0.305 0.000 2.889 111 c HA 1.028 5.599 4.570 0.001 0.000 0.307 111 c C 0.599 174.631 174.090 -0.097 0.000 1.251 111 c CA -0.368 55.823 56.329 -0.231 0.000 1.593 111 c CB 1.805 44.230 42.510 -0.140 0.000 2.104 111 c HN 1.022 nan 8.230 nan 0.000 0.476 112 G N 0.580 109.366 108.800 -0.025 0.000 2.494 112 G HA2 0.767 4.728 3.960 0.001 0.000 0.308 112 G HA3 0.767 4.728 3.960 0.001 0.000 0.308 112 G C -1.009 173.948 174.900 0.096 0.000 1.263 112 G CA 0.274 45.402 45.100 0.047 0.000 0.840 112 G HN 0.960 nan 8.290 nan 0.000 0.479 113 T N -1.848 112.781 114.554 0.124 0.000 2.916 113 T HA 0.698 5.049 4.350 0.001 0.000 0.292 113 T C -0.167 174.637 174.700 0.174 0.000 1.055 113 T CA -0.658 61.521 62.100 0.132 0.000 1.009 113 T CB 1.644 70.565 68.868 0.088 0.000 1.118 113 T HN 0.545 nan 8.240 nan 0.000 0.497 114 I N 2.901 123.575 120.570 0.174 0.000 2.517 114 I HA 0.144 4.315 4.170 0.001 0.000 0.285 114 I C 1.737 177.906 176.117 0.086 0.000 1.106 114 I CA -0.155 61.240 61.300 0.158 0.000 1.402 114 I CB 1.098 39.191 38.000 0.156 0.000 1.399 114 I HN 1.026 nan 8.210 nan 0.000 0.535 115 T N 2.092 116.682 114.554 0.060 0.000 3.014 115 T HA 0.541 4.891 4.350 0.001 0.000 0.250 115 T C 0.391 175.091 174.700 0.001 0.000 1.060 115 T CA 0.115 62.234 62.100 0.033 0.000 1.040 115 T CB 0.474 69.367 68.868 0.041 0.000 0.971 115 T HN 0.682 nan 8.240 nan 0.000 0.497 116 A N 0.268 123.070 122.820 -0.029 0.000 2.583 116 A HA 0.674 4.994 4.320 0.001 0.000 0.292 116 A C -1.614 175.906 177.584 -0.107 0.000 1.045 116 A CA -1.153 50.851 52.037 -0.055 0.000 0.672 116 A CB 1.199 20.168 19.000 -0.052 0.000 1.283 116 A HN 0.213 nan 8.150 nan 0.000 0.419 117 K N 0.481 120.817 120.400 -0.106 0.000 2.395 117 K HA 0.587 4.907 4.320 0.001 0.000 0.245 117 K C 0.048 176.574 176.600 -0.123 0.000 1.017 117 K CA -0.866 55.333 56.287 -0.146 0.000 0.852 117 K CB 1.623 34.053 32.500 -0.115 0.000 1.311 117 K HN 0.873 nan 8.250 nan 0.000 0.452 118 N N 1.320 119.938 118.700 -0.137 0.000 2.740 118 N HA -0.159 4.582 4.740 0.001 0.000 0.248 118 N C -0.874 174.576 175.510 -0.099 0.000 1.062 118 N CA -0.034 52.953 53.050 -0.106 0.000 0.704 118 N CB -0.397 38.043 38.487 -0.078 0.000 0.968 118 N HN 0.358 nan 8.380 nan 0.000 0.547 119 I N 1.529 122.027 120.570 -0.120 0.000 2.395 119 I HA 0.123 4.294 4.170 0.001 0.000 0.289 119 I C 1.080 177.131 176.117 -0.110 0.000 1.023 119 I CA 0.173 61.409 61.300 -0.107 0.000 1.350 119 I CB 1.179 39.111 38.000 -0.113 0.000 1.409 119 I HN -0.027 nan 8.210 nan 0.000 0.507 120 T N 5.994 120.486 114.554 -0.104 0.000 2.780 120 T HA 0.500 4.851 4.350 0.001 0.000 0.294 120 T C 0.310 174.910 174.700 -0.167 0.000 0.949 120 T CA -0.404 61.620 62.100 -0.127 0.000 1.074 120 T CB 1.045 69.847 68.868 -0.109 0.000 0.910 120 T HN 0.726 nan 8.240 nan 0.000 0.501 121 A N 4.137 126.798 122.820 -0.265 0.000 2.292 121 A HA 0.557 4.877 4.320 0.001 0.000 0.319 121 A C 0.169 177.461 177.584 -0.486 0.000 1.206 121 A CA -0.906 50.895 52.037 -0.393 0.000 0.835 121 A CB 0.447 19.069 19.000 -0.630 0.000 1.164 121 A HN 0.750 nan 8.150 nan 0.000 0.505 122 N N 2.275 120.791 118.700 -0.307 0.000 2.558 122 N HA 0.287 5.028 4.740 0.001 0.000 0.233 122 N C -1.314 174.133 175.510 -0.107 0.000 1.038 122 N CA 0.253 53.179 53.050 -0.206 0.000 0.934 122 N CB 0.458 38.889 38.487 -0.093 0.000 1.175 122 N HN 0.547 nan 8.380 nan 0.000 0.512 123 Y N 0.417 120.720 120.300 0.005 0.000 2.392 123 Y HA 0.298 4.848 4.550 0.001 0.000 0.323 123 Y C 1.660 177.570 175.900 0.016 0.000 1.291 123 Y CA -1.327 56.791 58.100 0.031 0.000 1.345 123 Y CB 0.324 38.844 38.460 0.100 0.000 1.320 123 Y HN 0.444 nan 8.280 nan 0.000 0.518 124 A N 0.745 123.695 122.820 0.216 0.000 1.940 124 A HA -0.267 4.053 4.320 0.001 0.000 0.221 124 A C 1.714 179.354 177.584 0.095 0.000 1.190 124 A CA 2.388 54.495 52.037 0.117 0.000 0.647 124 A CB -0.617 18.438 19.000 0.090 0.000 0.821 124 A HN 0.857 nan 8.150 nan 0.000 0.457 125 E N -1.513 118.763 120.200 0.127 0.000 2.371 125 E HA 0.392 4.742 4.350 0.001 0.000 0.194 125 E C 0.909 177.488 176.600 -0.034 0.000 1.012 125 E CA 0.727 57.161 56.400 0.057 0.000 0.860 125 E CB 0.119 29.872 29.700 0.088 0.000 0.811 125 E HN 0.779 nan 8.360 nan 0.000 0.502 126 G N -0.559 108.218 108.800 -0.038 0.000 2.353 126 G HA2 0.365 4.325 3.960 0.001 0.000 0.308 126 G HA3 0.365 4.325 3.960 0.001 0.000 0.308 126 G C -1.281 173.540 174.900 -0.133 0.000 1.418 126 G CA -0.686 44.356 45.100 -0.098 0.000 0.966 126 G HN 0.225 nan 8.290 nan 0.000 0.638 127 A N -0.562 122.172 122.820 -0.144 0.000 2.488 127 A HA 0.580 4.900 4.320 0.001 0.000 0.249 127 A C 0.374 177.838 177.584 -0.200 0.000 1.083 127 A CA 0.060 51.991 52.037 -0.177 0.000 0.768 127 A CB 0.530 19.454 19.000 -0.127 0.000 1.017 127 A HN 1.658 nan 8.150 nan 0.000 0.496 128 V N 5.185 124.948 119.914 -0.251 0.000 2.347 128 V HA 0.318 4.438 4.120 0.001 0.000 0.280 128 V C 0.561 176.584 176.094 -0.118 0.000 1.021 128 V CA -0.400 61.819 62.300 -0.135 0.000 0.847 128 V CB 0.958 32.770 31.823 -0.018 0.000 0.990 128 V HN 0.990 nan 8.190 nan 0.000 0.444 129 R N 2.602 123.058 120.500 -0.074 0.000 2.596 129 R HA 0.603 4.943 4.340 0.001 0.000 0.267 129 R C 1.158 177.423 176.300 -0.059 0.000 1.026 129 R CA 0.126 56.183 56.100 -0.072 0.000 1.087 129 R CB 1.205 31.469 30.300 -0.060 0.000 1.132 129 R HN 1.012 nan 8.270 nan 0.000 0.531 130 G N 1.082 109.839 108.800 -0.071 0.000 2.160 130 G HA2 -0.266 3.694 3.960 0.001 0.000 0.251 130 G HA3 -0.266 3.694 3.960 0.001 0.000 0.251 130 G C 0.011 174.847 174.900 -0.106 0.000 1.008 130 G CA -0.010 45.044 45.100 -0.076 0.000 0.724 130 G HN 0.329 nan 8.290 nan 0.000 0.514 131 L N 0.348 121.494 121.223 -0.129 0.000 2.418 131 L HA 0.520 4.860 4.340 0.001 0.000 0.265 131 L C 0.952 177.615 176.870 -0.345 0.000 1.143 131 L CA -0.371 54.349 54.840 -0.201 0.000 0.809 131 L CB 0.975 42.950 42.059 -0.141 0.000 1.124 131 L HN 0.122 nan 8.230 nan 0.000 0.456 132 T N 1.210 115.366 114.554 -0.664 0.000 2.867 132 T HA 0.255 4.606 4.350 0.001 0.000 0.282 132 T C -0.417 173.843 174.700 -0.734 0.000 1.000 132 T CA -0.466 61.152 62.100 -0.803 0.000 1.042 132 T CB 1.531 69.593 68.868 -1.343 0.000 0.973 132 T HN 0.489 nan 8.240 nan 0.000 0.465 133 Q N 1.203 120.768 119.800 -0.392 0.000 2.293 133 Q HA 0.620 4.960 4.340 0.001 0.000 0.261 133 Q C -0.412 175.551 176.000 -0.062 0.000 0.960 133 Q CA -0.721 54.964 55.803 -0.197 0.000 0.882 133 Q CB 1.103 29.785 28.738 -0.093 0.000 1.275 133 Q HN 0.872 nan 8.270 nan 0.000 0.445 134 G N 1.822 110.669 108.800 0.078 0.000 2.600 134 G HA2 0.298 4.258 3.960 0.001 0.000 0.303 134 G HA3 0.298 4.258 3.960 0.001 0.000 0.303 134 G C -0.410 174.665 174.900 0.292 0.000 1.253 134 G CA -0.854 44.416 45.100 0.282 0.000 0.974 134 G HN 0.822 nan 8.290 nan 0.000 0.483 135 N N -0.882 117.964 118.700 0.242 0.000 2.275 135 N HA 0.358 5.098 4.740 0.001 0.000 0.236 135 N C 0.543 176.143 175.510 0.150 0.000 1.154 135 N CA -0.000 53.156 53.050 0.177 0.000 0.866 135 N CB 0.771 39.323 38.487 0.109 0.000 1.093 135 N HN 0.601 nan 8.380 nan 0.000 0.515 136 A N 0.474 123.405 122.820 0.185 0.000 2.498 136 A HA 0.387 4.707 4.320 0.001 0.000 0.239 136 A C 0.943 178.541 177.584 0.024 0.000 1.068 136 A CA -0.452 51.594 52.037 0.015 0.000 0.766 136 A CB -0.268 18.622 19.000 -0.184 0.000 1.003 136 A HN 0.681 nan 8.150 nan 0.000 0.497 137 c N 1.710 120.293 118.600 -0.029 0.000 2.347 137 c HA 0.953 5.523 4.570 0.001 0.000 0.366 137 c C -0.115 173.955 174.090 -0.032 0.000 1.241 137 c CA -0.475 55.857 56.329 0.004 0.000 2.360 137 c CB 0.173 42.682 42.510 -0.002 0.000 2.290 137 c HN 1.164 nan 8.230 nan 0.000 0.587 138 M N 1.324 120.931 119.600 0.012 0.000 2.813 138 M HA 0.889 5.370 4.480 0.001 0.000 0.270 138 M C -0.498 175.815 176.300 0.021 0.000 1.267 138 M CA -0.114 55.189 55.300 0.004 0.000 0.822 138 M CB 1.018 33.654 32.600 0.060 0.000 1.671 138 M HN 1.198 nan 8.290 nan 0.000 0.468 139 G N -0.272 108.535 108.800 0.013 0.000 2.658 139 G HA2 0.757 4.717 3.960 0.001 0.000 0.292 139 G HA3 0.757 4.717 3.960 0.001 0.000 0.292 139 G C -1.431 173.479 174.900 0.017 0.000 1.320 139 G CA -1.295 43.812 45.100 0.012 0.000 0.933 139 G HN 0.821 nan 8.290 nan 0.000 0.476 140 R N -0.655 119.850 120.500 0.009 0.000 2.570 140 R HA 0.387 4.727 4.340 0.001 0.000 0.277 140 R C 1.355 177.652 176.300 -0.005 0.000 1.039 140 R CA 1.685 57.788 56.100 0.005 0.000 1.065 140 R CB 0.636 30.932 30.300 -0.006 0.000 0.964 140 R HN 1.273 nan 8.270 nan 0.000 0.428 141 G N 2.170 110.965 108.800 -0.007 0.000 2.279 141 G HA2 -0.240 3.721 3.960 0.001 0.000 0.223 141 G HA3 -0.240 3.721 3.960 0.001 0.000 0.223 141 G C 0.554 175.435 174.900 -0.031 0.000 1.015 141 G CA 0.134 45.213 45.100 -0.036 0.000 0.621 141 G HN 0.630 nan 8.290 nan 0.000 0.506 142 D N 1.314 121.714 120.400 -0.000 0.000 2.317 142 D HA 0.178 4.818 4.640 0.001 0.000 0.211 142 D C 1.464 177.796 176.300 0.054 0.000 0.966 142 D CA 0.845 54.849 54.000 0.008 0.000 0.876 142 D CB -0.032 40.772 40.800 0.007 0.000 0.927 142 D HN 0.378 nan 8.370 nan 0.000 0.519 143 S N -0.611 115.138 115.700 0.081 0.000 2.599 143 S HA 0.197 4.667 4.470 0.001 0.000 0.303 143 S C 1.614 176.252 174.600 0.064 0.000 1.267 143 S CA 0.929 59.196 58.200 0.110 0.000 1.055 143 S CB 0.683 63.928 63.200 0.075 0.000 0.790 143 S HN 0.497 nan 8.310 nan 0.000 0.500 144 G N 2.357 111.225 108.800 0.114 0.000 2.304 144 G HA2 -0.228 3.733 3.960 0.001 0.000 0.252 144 G HA3 -0.228 3.733 3.960 0.001 0.000 0.252 144 G C 0.471 175.449 174.900 0.131 0.000 1.014 144 G CA 0.146 45.339 45.100 0.155 0.000 0.619 144 G HN 1.183 nan 8.290 nan 0.000 0.525 145 G N 0.383 109.235 108.800 0.085 0.000 2.606 145 G HA2 0.517 4.478 3.960 0.001 0.000 0.252 145 G HA3 0.517 4.478 3.960 0.001 0.000 0.252 145 G C 0.522 175.402 174.900 -0.034 0.000 1.206 145 G CA 0.795 45.882 45.100 -0.022 0.000 0.861 145 G HN 1.121 nan 8.290 nan 0.000 0.561 146 S N -0.366 115.190 115.700 -0.240 0.000 2.549 146 S HA 0.132 4.602 4.470 0.001 0.000 0.286 146 S C -0.986 173.602 174.600 -0.020 0.000 1.314 146 S CA 0.164 58.170 58.200 -0.324 0.000 1.062 146 S CB 0.553 63.451 63.200 -0.504 0.000 0.865 146 S HN 0.470 nan 8.310 nan 0.000 0.498 147 W N 2.228 123.516 121.300 -0.020 0.000 2.532 147 W HA 0.749 5.410 4.660 0.001 0.000 0.321 147 W C -0.177 176.332 176.519 -0.016 0.000 1.037 147 W CA -0.536 56.700 57.345 -0.182 0.000 1.220 147 W CB 1.007 30.064 29.460 -0.671 0.000 1.361 147 W HN 0.553 nan 8.180 nan 0.000 0.468 148 I N 2.842 123.515 120.570 0.173 0.000 2.841 148 I HA 0.410 4.580 4.170 0.001 0.000 0.298 148 I C 0.066 176.257 176.117 0.123 0.000 1.304 148 I CA -0.615 60.795 61.300 0.185 0.000 1.019 148 I CB 1.892 40.060 38.000 0.280 0.000 1.282 148 I HN 0.384 nan 8.210 nan 0.000 0.432 149 T N 1.636 116.255 114.554 0.109 0.000 2.882 149 T HA 0.190 4.540 4.350 0.001 0.000 0.287 149 T C 1.293 176.059 174.700 0.109 0.000 1.014 149 T CA 0.047 62.206 62.100 0.097 0.000 1.049 149 T CB 1.385 70.302 68.868 0.082 0.000 1.001 149 T HN 0.747 nan 8.240 nan 0.000 0.525 150 S N 0.959 116.723 115.700 0.106 0.000 2.419 150 S HA -0.112 4.359 4.470 0.001 0.000 0.235 150 S C 2.088 176.736 174.600 0.080 0.000 1.019 150 S CA 0.571 58.837 58.200 0.109 0.000 0.982 150 S CB -1.023 62.233 63.200 0.092 0.000 0.789 150 S HN 1.071 nan 8.310 nan 0.000 0.490 151 A N 0.830 123.690 122.820 0.068 0.000 2.255 151 A HA 0.516 4.836 4.320 0.001 0.000 0.206 151 A C 1.770 179.385 177.584 0.053 0.000 1.193 151 A CA 0.615 52.684 52.037 0.053 0.000 0.794 151 A CB -1.333 17.693 19.000 0.044 0.000 0.794 151 A HN 1.568 nan 8.150 nan 0.000 0.481 152 G N -1.655 107.187 108.800 0.070 0.000 2.157 152 G HA2 -0.205 3.755 3.960 0.001 0.000 0.248 152 G HA3 -0.205 3.755 3.960 0.001 0.000 0.248 152 G C -0.060 174.872 174.900 0.052 0.000 0.979 152 G CA 0.126 45.268 45.100 0.070 0.000 0.650 152 G HN 0.470 nan 8.290 nan 0.000 0.529 153 Q N 0.519 120.347 119.800 0.046 0.000 2.337 153 Q HA 0.609 4.949 4.340 0.001 0.000 0.255 153 Q C 0.571 176.573 176.000 0.004 0.000 0.997 153 Q CA 0.373 56.185 55.803 0.014 0.000 0.925 153 Q CB 1.211 29.961 28.738 0.020 0.000 1.212 153 Q HN 0.873 nan 8.270 nan 0.000 0.436 154 A N 3.742 126.506 122.820 -0.094 0.000 2.505 154 A HA 0.007 4.328 4.320 0.001 0.000 0.271 154 A C 0.926 178.410 177.584 -0.166 0.000 1.112 154 A CA 0.032 51.914 52.037 -0.257 0.000 0.781 154 A CB 0.238 18.748 19.000 -0.816 0.000 1.059 154 A HN 0.563 nan 8.150 nan 0.000 0.508 155 Q N 1.917 121.708 119.800 -0.014 0.000 2.200 155 Q HA 0.279 4.620 4.340 0.001 0.000 0.197 155 Q C 1.039 177.105 176.000 0.109 0.000 0.953 155 Q CA 1.358 57.181 55.803 0.032 0.000 0.851 155 Q CB 0.171 28.862 28.738 -0.079 0.000 0.938 155 Q HN 1.069 nan 8.270 nan 0.000 0.488 156 G N -0.333 108.544 108.800 0.129 0.000 2.325 156 G HA2 0.387 4.347 3.960 0.001 0.000 0.295 156 G HA3 0.387 4.347 3.960 0.001 0.000 0.295 156 G C -1.581 173.573 174.900 0.424 0.000 1.274 156 G CA -0.207 45.082 45.100 0.316 0.000 0.857 156 G HN 0.127 nan 8.290 nan 0.000 0.499 157 V N -2.435 117.719 119.914 0.400 0.000 2.581 157 V HA 0.810 4.930 4.120 0.001 0.000 0.303 157 V C 0.429 176.765 176.094 0.402 0.000 1.041 157 V CA -0.939 61.594 62.300 0.389 0.000 0.907 157 V CB 1.526 33.548 31.823 0.332 0.000 0.994 157 V HN 1.074 nan 8.190 nan 0.000 0.442 158 M N 4.027 123.930 119.600 0.506 0.000 2.327 158 M HA 0.179 4.659 4.480 0.001 0.000 0.353 158 M C 1.071 177.597 176.300 0.378 0.000 1.539 158 M CA 1.268 56.895 55.300 0.545 0.000 1.039 158 M CB 0.661 33.556 32.600 0.491 0.000 1.967 158 M HN 1.089 nan 8.290 nan 0.000 0.459 159 S N 2.794 118.714 115.700 0.366 0.000 2.541 159 S HA 0.637 5.107 4.470 0.001 0.000 0.219 159 S C 0.512 175.305 174.600 0.321 0.000 1.025 159 S CA 0.410 58.836 58.200 0.376 0.000 0.917 159 S CB 0.007 63.431 63.200 0.374 0.000 0.859 159 S HN 0.926 nan 8.310 nan 0.000 0.584 160 G N -1.504 107.481 108.800 0.307 0.000 2.663 160 G HA2 0.588 4.548 3.960 0.001 0.000 0.299 160 G HA3 0.588 4.548 3.960 0.001 0.000 0.299 160 G C -0.752 174.290 174.900 0.237 0.000 1.372 160 G CA -0.126 45.110 45.100 0.227 0.000 0.781 160 G HN 0.900 nan 8.290 nan 0.000 0.491 161 G N -0.809 108.105 108.800 0.190 0.000 2.547 161 G HA2 0.471 4.432 3.960 0.001 0.000 0.291 161 G HA3 0.471 4.432 3.960 0.001 0.000 0.291 161 G C -0.953 174.022 174.900 0.125 0.000 1.471 161 G CA -0.566 44.634 45.100 0.167 0.000 0.798 161 G HN 1.125 nan 8.290 nan 0.000 0.504 162 N N 0.525 119.287 118.700 0.102 0.000 3.050 162 N HA 0.152 4.893 4.740 0.001 0.000 0.289 162 N C 0.597 176.145 175.510 0.062 0.000 1.209 162 N CA -0.012 53.084 53.050 0.077 0.000 1.154 162 N CB 0.544 39.070 38.487 0.064 0.000 1.444 162 N HN 0.857 nan 8.380 nan 0.000 0.529 163 V N -0.948 119.001 119.914 0.059 0.000 2.655 163 V HA 0.110 4.231 4.120 0.001 0.000 0.300 163 V C 0.482 176.596 176.094 0.033 0.000 1.044 163 V CA -0.502 61.824 62.300 0.043 0.000 1.095 163 V CB 0.473 32.318 31.823 0.036 0.000 0.952 163 V HN 0.339 nan 8.190 nan 0.000 0.485 164 Q N 3.717 123.532 119.800 0.026 0.000 2.247 164 Q HA 0.294 4.634 4.340 0.001 0.000 0.184 164 Q C 1.730 177.739 176.000 0.015 0.000 1.067 164 Q CA 0.334 56.149 55.803 0.020 0.000 1.115 164 Q CB 0.499 29.248 28.738 0.018 0.000 1.147 164 Q HN 1.052 nan 8.270 nan 0.000 0.599 165 S N 0.038 115.745 115.700 0.012 0.000 2.515 165 S HA -0.117 4.353 4.470 0.001 0.000 0.231 165 S C 0.963 175.567 174.600 0.005 0.000 0.987 165 S CA 0.967 59.172 58.200 0.008 0.000 0.936 165 S CB -0.296 62.909 63.200 0.007 0.000 0.766 165 S HN 0.638 nan 8.310 nan 0.000 0.528 166 N N 1.381 120.084 118.700 0.006 0.000 2.461 166 N HA 0.179 4.920 4.740 0.001 0.000 0.188 166 N C 1.251 176.762 175.510 0.002 0.000 1.134 166 N CA 0.792 53.843 53.050 0.003 0.000 0.878 166 N CB -0.515 37.974 38.487 0.003 0.000 0.972 166 N HN 0.606 nan 8.380 nan 0.000 0.456 167 G N -0.137 108.666 108.800 0.005 0.000 2.194 167 G HA2 -0.286 3.674 3.960 0.001 0.000 0.236 167 G HA3 -0.286 3.674 3.960 0.001 0.000 0.236 167 G C -0.191 174.714 174.900 0.008 0.000 0.987 167 G CA 0.243 45.345 45.100 0.004 0.000 0.635 167 G HN 0.847 nan 8.290 nan 0.000 0.520 168 N N -1.062 117.645 118.700 0.012 0.000 2.972 168 N HA 0.572 5.312 4.740 0.001 0.000 0.262 168 N C -0.132 175.392 175.510 0.024 0.000 1.478 168 N CA -0.364 52.696 53.050 0.017 0.000 0.841 168 N CB 0.305 38.796 38.487 0.007 0.000 1.512 168 N HN 0.142 nan 8.380 nan 0.000 0.548 169 N N -1.436 117.283 118.700 0.031 0.000 2.328 169 N HA 0.162 4.902 4.740 0.001 0.000 0.247 169 N C -0.405 175.120 175.510 0.025 0.000 1.165 169 N CA -0.521 52.549 53.050 0.034 0.000 0.873 169 N CB -0.583 37.935 38.487 0.052 0.000 1.125 169 N HN 0.568 nan 8.380 nan 0.000 0.513 170 c N -0.916 117.692 118.600 0.013 0.000 2.500 170 c HA 0.269 4.840 4.570 0.001 0.000 0.273 170 c C 2.021 176.115 174.090 0.006 0.000 1.428 170 c CA 0.605 56.937 56.329 0.005 0.000 1.766 170 c CB -1.252 41.255 42.510 -0.006 0.000 1.817 170 c HN 0.685 nan 8.230 nan 0.000 0.543 171 G N 0.505 109.311 108.800 0.009 0.000 3.448 171 G HA2 0.435 4.395 3.960 0.001 0.000 0.261 171 G HA3 0.435 4.395 3.960 0.001 0.000 0.261 171 G C 0.246 175.153 174.900 0.011 0.000 1.173 171 G CA -0.001 45.104 45.100 0.008 0.000 0.835 171 G HN 0.643 nan 8.290 nan 0.000 0.534 172 I N -3.633 116.946 120.570 0.015 0.000 2.828 172 I HA 0.635 4.806 4.170 0.001 0.000 0.302 172 I C -2.857 173.271 176.117 0.019 0.000 1.101 172 I CA -3.266 58.044 61.300 0.017 0.000 1.031 172 I CB 2.115 40.128 38.000 0.021 0.000 1.231 172 I HN -0.282 nan 8.210 nan 0.000 0.427 173 P HA 0.130 nan 4.420 nan 0.000 0.269 173 P C 0.596 177.912 177.300 0.025 0.000 1.215 173 P CA -0.105 63.006 63.100 0.019 0.000 0.780 173 P CB 0.922 32.633 31.700 0.018 0.000 0.898 174 A N 2.502 125.338 122.820 0.027 0.000 1.958 174 A HA -0.263 4.058 4.320 0.001 0.000 0.221 174 A C 2.210 179.818 177.584 0.040 0.000 1.178 174 A CA 2.634 54.692 52.037 0.036 0.000 0.642 174 A CB -1.931 17.091 19.000 0.036 0.000 0.816 174 A HN 0.659 nan 8.150 nan 0.000 0.453 175 S N -0.663 115.056 115.700 0.032 0.000 2.402 175 S HA -0.280 4.191 4.470 0.001 0.000 0.233 175 S C 1.740 176.358 174.600 0.031 0.000 1.030 175 S CA 1.681 59.899 58.200 0.030 0.000 1.003 175 S CB -0.491 62.723 63.200 0.023 0.000 0.813 175 S HN 0.731 nan 8.310 nan 0.000 0.477 176 Q N 0.351 120.169 119.800 0.031 0.000 2.392 176 Q HA 0.223 4.564 4.340 0.001 0.000 0.203 176 Q C 0.212 176.236 176.000 0.040 0.000 0.917 176 Q CA -0.054 55.768 55.803 0.031 0.000 0.939 176 Q CB 0.263 29.017 28.738 0.026 0.000 1.063 176 Q HN 0.543 nan 8.270 nan 0.000 0.516 177 R N 0.524 121.053 120.500 0.050 0.000 2.441 177 R HA 0.281 4.621 4.340 0.001 0.000 0.284 177 R C -0.297 176.049 176.300 0.077 0.000 1.070 177 R CA 0.020 56.160 56.100 0.067 0.000 1.047 177 R CB 1.188 31.535 30.300 0.078 0.000 1.016 177 R HN -0.150 nan 8.270 nan 0.000 0.477 178 S N 1.327 117.079 115.700 0.087 0.000 2.745 178 S HA 0.269 4.740 4.470 0.001 0.000 0.283 178 S C -1.161 173.517 174.600 0.130 0.000 1.170 178 S CA -0.617 57.635 58.200 0.088 0.000 1.119 178 S CB 0.834 64.070 63.200 0.060 0.000 1.035 178 S HN 0.510 nan 8.310 nan 0.000 0.483 179 S N 5.410 121.221 115.700 0.186 0.000 2.498 179 S HA 0.533 5.003 4.470 0.001 0.000 0.324 179 S C -0.536 174.191 174.600 0.211 0.000 1.071 179 S CA -0.624 57.749 58.200 0.289 0.000 1.113 179 S CB 0.613 64.106 63.200 0.488 0.000 0.976 179 S HN 0.720 nan 8.310 nan 0.000 0.462 180 L N 4.713 126.033 121.223 0.162 0.000 2.295 180 L HA 0.676 5.016 4.340 0.001 0.000 0.285 180 L C -0.491 176.392 176.870 0.022 0.000 1.035 180 L CA -0.868 53.978 54.840 0.009 0.000 0.806 180 L CB 0.657 42.737 42.059 0.036 0.000 1.214 180 L HN 0.648 nan 8.230 nan 0.000 0.426 181 F N -0.292 119.434 119.950 -0.372 0.000 2.561 181 F HA 0.689 5.217 4.527 0.001 0.000 0.321 181 F C -0.155 175.552 175.800 -0.155 0.000 1.065 181 F CA -1.297 56.489 58.000 -0.357 0.000 0.934 181 F CB 1.222 39.645 39.000 -0.961 0.000 1.215 181 F HN 0.363 nan 8.300 nan 0.000 0.471 182 E N 2.275 122.605 120.200 0.217 0.000 2.259 182 E HA 0.269 4.619 4.350 0.001 0.000 0.281 182 E C -0.564 176.195 176.600 0.266 0.000 1.037 182 E CA -0.329 56.178 56.400 0.178 0.000 0.854 182 E CB 0.618 30.456 29.700 0.229 0.000 1.051 182 E HN 0.641 nan 8.360 nan 0.000 0.409 183 R N 3.689 124.281 120.500 0.154 0.000 2.585 183 R HA -0.018 4.322 4.340 0.001 0.000 0.275 183 R C 0.967 177.372 176.300 0.175 0.000 1.018 183 R CA -0.247 55.966 56.100 0.188 0.000 1.072 183 R CB 0.332 30.673 30.300 0.069 0.000 0.953 183 R HN 0.635 nan 8.270 nan 0.000 0.419 184 L N 3.610 124.933 121.223 0.166 0.000 2.072 184 L HA -0.169 4.171 4.340 0.001 0.000 0.205 184 L C 1.892 178.793 176.870 0.052 0.000 1.079 184 L CA 1.802 56.706 54.840 0.106 0.000 0.752 184 L CB -0.313 41.752 42.059 0.009 0.000 0.906 184 L HN 0.625 nan 8.230 nan 0.000 0.436 185 Q N 0.051 119.868 119.800 0.028 0.000 2.077 185 Q HA -0.177 4.164 4.340 0.001 0.000 0.206 185 Q C -0.507 175.491 176.000 -0.005 0.000 0.989 185 Q CA 2.513 58.317 55.803 0.002 0.000 0.853 185 Q CB -1.255 27.483 28.738 -0.001 0.000 0.907 185 Q HN 0.495 nan 8.270 nan 0.000 0.418 186 P HA -0.146 nan 4.420 nan 0.000 0.221 186 P C 1.036 178.310 177.300 -0.043 0.000 1.150 186 P CA 1.247 64.333 63.100 -0.024 0.000 0.800 186 P CB -0.053 31.640 31.700 -0.013 0.000 0.787 187 I N -0.464 120.115 120.570 0.015 0.000 2.202 187 I HA -0.199 3.971 4.170 0.001 0.000 0.242 187 I C 2.680 178.811 176.117 0.024 0.000 1.091 187 I CA 1.126 62.459 61.300 0.056 0.000 1.368 187 I CB -0.794 37.323 38.000 0.195 0.000 1.058 187 I HN -0.163 nan 8.210 nan 0.000 0.410 188 L N 0.676 121.908 121.223 0.014 0.000 2.042 188 L HA -0.202 4.138 4.340 0.001 0.000 0.210 188 L C 2.797 179.631 176.870 -0.060 0.000 1.076 188 L CA 1.862 56.689 54.840 -0.023 0.000 0.749 188 L CB -0.777 41.262 42.059 -0.033 0.000 0.893 188 L HN 0.380 nan 8.230 nan 0.000 0.432 189 S N -1.107 114.550 115.700 -0.070 0.000 2.406 189 S HA -0.205 4.265 4.470 0.001 0.000 0.224 189 S C 1.924 176.451 174.600 -0.121 0.000 1.030 189 S CA 0.649 58.801 58.200 -0.080 0.000 0.958 189 S CB -0.306 62.856 63.200 -0.064 0.000 0.811 189 S HN 0.446 nan 8.310 nan 0.000 0.489 190 Q N 0.109 119.786 119.800 -0.205 0.000 2.135 190 Q HA -0.140 4.200 4.340 0.001 0.000 0.204 190 Q C 0.824 176.595 176.000 -0.382 0.000 0.981 190 Q CA 1.531 57.131 55.803 -0.338 0.000 0.856 190 Q CB -0.210 28.222 28.738 -0.509 0.000 0.902 190 Q HN 0.740 nan 8.270 nan 0.000 0.425 191 Y N -0.878 119.397 120.300 -0.041 0.000 2.468 191 Y HA 0.344 4.895 4.550 0.002 0.000 0.268 191 Y C 1.095 176.888 175.900 -0.178 0.000 1.177 191 Y CA 0.079 58.122 58.100 -0.094 0.000 1.265 191 Y CB 0.574 38.909 38.460 -0.209 0.000 1.103 191 Y HN 0.236 nan 8.280 nan 0.000 0.522 192 G N 1.238 110.010 108.800 -0.046 0.000 2.295 192 G HA2 -0.282 3.679 3.960 0.001 0.000 0.287 192 G HA3 -0.282 3.679 3.960 0.001 0.000 0.287 192 G C -0.191 174.630 174.900 -0.132 0.000 1.055 192 G CA 0.091 45.148 45.100 -0.072 0.000 0.922 192 G HN 0.310 nan 8.290 nan 0.000 0.503 193 L N -0.147 120.983 121.223 -0.155 0.000 2.360 193 L HA 0.709 5.049 4.340 0.001 0.000 0.271 193 L C 0.526 177.322 176.870 -0.122 0.000 1.057 193 L CA -0.752 53.966 54.840 -0.204 0.000 0.803 193 L CB 1.873 43.785 42.059 -0.245 0.000 1.207 193 L HN 0.162 nan 8.230 nan 0.000 0.445 194 S N 1.826 117.462 115.700 -0.108 0.000 2.500 194 S HA 0.478 4.948 4.470 0.001 0.000 0.301 194 S C -0.656 173.914 174.600 -0.049 0.000 1.092 194 S CA -0.588 57.572 58.200 -0.068 0.000 1.030 194 S CB 1.958 65.125 63.200 -0.054 0.000 1.031 194 S HN 0.331 nan 8.310 nan 0.000 0.483 195 L N 3.560 124.758 121.223 -0.042 0.000 2.416 195 L HA 0.317 4.658 4.340 0.001 0.000 0.272 195 L C -0.494 176.373 176.870 -0.006 0.000 1.161 195 L CA 0.192 55.017 54.840 -0.025 0.000 0.845 195 L CB 0.548 42.565 42.059 -0.069 0.000 1.119 195 L HN 0.477 nan 8.230 nan 0.000 0.464 196 V N 4.807 124.736 119.914 0.026 0.000 2.439 196 V HA 0.338 4.458 4.120 0.001 0.000 0.271 196 V C 0.520 176.628 176.094 0.024 0.000 1.040 196 V CA 0.089 62.404 62.300 0.025 0.000 1.002 196 V CB 0.503 32.351 31.823 0.042 0.000 1.000 196 V HN 0.998 nan 8.190 nan 0.000 0.477 197 T N 2.321 116.879 114.554 0.008 0.000 2.930 197 T HA 0.919 5.270 4.350 0.001 0.000 0.290 197 T C -0.057 174.645 174.700 0.003 0.000 1.052 197 T CA -0.275 61.829 62.100 0.007 0.000 1.017 197 T CB 2.269 71.133 68.868 -0.005 0.000 1.137 197 T HN 0.881 nan 8.240 nan 0.000 0.511 198 G N 0.000 108.803 108.800 0.005 0.000 5.446 198 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 198 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 198 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925