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 1uyx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVIATIQAED HSQQSGTQQE TTTDTGGGKN VGYIDAGDWL SYAGTPVNIP DATA SEQUENCE SSGSYLIEYR VASQNGGGSL TFEEAGGAPV HGTIAIPATG GWQTWTTIQH DATA SEQUENCE TVNLSAGSHQ FGIKANAGGW NLNWIRINKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 V N 6.579 126.485 119.914 -0.014 0.000 2.461 2 V HA 0.289 4.405 4.120 -0.006 0.000 0.275 2 V C 1.140 177.232 176.094 -0.004 0.000 1.047 2 V CA -0.448 61.838 62.300 -0.023 0.000 0.955 2 V CB 0.942 32.731 31.823 -0.057 0.000 0.988 2 V HN 0.902 nan 8.190 nan 0.000 0.471 3 I N 3.244 123.819 120.570 0.008 0.000 2.429 3 I HA 0.274 4.440 4.170 -0.006 0.000 0.247 3 I C 0.988 177.102 176.117 -0.006 0.000 1.099 3 I CA 1.128 62.437 61.300 0.015 0.000 1.422 3 I CB -0.286 37.724 38.000 0.018 0.000 1.112 3 I HN 0.716 nan 8.210 nan 0.000 0.430 4 A N -0.041 122.762 122.820 -0.030 0.000 2.577 4 A HA 0.621 4.937 4.320 -0.006 0.000 0.297 4 A C -0.650 176.888 177.584 -0.077 0.000 1.060 4 A CA -0.370 51.647 52.037 -0.032 0.000 0.697 4 A CB 0.912 19.923 19.000 0.017 0.000 1.281 4 A HN 0.062 nan 8.150 nan 0.000 0.402 5 T N 2.113 116.611 114.554 -0.093 0.000 2.779 5 T HA 0.649 4.995 4.350 -0.006 0.000 0.280 5 T C -0.453 174.194 174.700 -0.088 0.000 0.987 5 T CA 0.005 62.023 62.100 -0.137 0.000 0.966 5 T CB 0.506 69.236 68.868 -0.230 0.000 0.933 5 T HN 0.441 nan 8.240 nan 0.000 0.442 6 I N 3.224 123.756 120.570 -0.064 0.000 2.439 6 I HA 0.231 4.397 4.170 -0.006 0.000 0.285 6 I C -0.065 176.063 176.117 0.019 0.000 1.021 6 I CA -1.032 60.228 61.300 -0.066 0.000 1.091 6 I CB 1.774 39.645 38.000 -0.214 0.000 1.242 6 I HN 0.317 nan 8.210 nan 0.000 0.439 7 Q N 3.922 123.759 119.800 0.061 0.000 2.313 7 Q HA 0.195 4.531 4.340 -0.006 0.000 0.266 7 Q C 1.038 177.155 176.000 0.193 0.000 0.989 7 Q CA -0.015 55.876 55.803 0.147 0.000 0.890 7 Q CB 1.566 30.363 28.738 0.098 0.000 1.200 7 Q HN 0.866 nan 8.270 nan 0.000 0.396 8 A N 3.759 126.733 122.820 0.256 0.000 1.972 8 A HA -0.200 4.116 4.320 -0.006 0.000 0.219 8 A C 1.616 179.470 177.584 0.450 0.000 1.169 8 A CA 1.658 53.926 52.037 0.385 0.000 0.635 8 A CB -0.190 19.021 19.000 0.352 0.000 0.810 8 A HN 0.785 nan 8.150 nan 0.000 0.446 9 E N 0.212 120.556 120.200 0.240 0.000 2.418 9 E HA -0.141 4.205 4.350 -0.006 0.000 0.197 9 E C -0.465 175.993 176.600 -0.237 0.000 1.026 9 E CA 0.903 57.333 56.400 0.049 0.000 0.862 9 E CB -0.431 29.293 29.700 0.040 0.000 0.799 9 E HN 0.429 nan 8.360 nan 0.000 0.518 10 D N 2.199 122.618 120.400 0.032 0.000 2.870 10 D HA 0.063 4.700 4.640 -0.006 0.000 0.241 10 D C -0.364 176.029 176.300 0.156 0.000 1.234 10 D CA -0.052 53.967 54.000 0.032 0.000 0.844 10 D CB -0.711 40.159 40.800 0.117 0.000 1.051 10 D HN 0.458 nan 8.370 nan 0.000 0.469 11 H N -1.939 117.249 119.070 0.196 0.000 2.652 11 H HA 0.303 4.857 4.556 -0.003 0.000 0.349 11 H C 1.320 176.639 175.328 -0.016 0.000 1.099 11 H CA -0.697 55.293 56.048 -0.098 0.000 1.417 11 H CB 0.802 30.389 29.762 -0.291 0.000 1.457 11 H HN -0.187 nan 8.280 nan 0.000 0.568 12 S N 1.419 117.195 115.700 0.128 0.000 2.446 12 S HA 0.018 4.485 4.470 -0.006 0.000 0.225 12 S C 0.438 175.125 174.600 0.145 0.000 1.016 12 S CA 0.232 58.508 58.200 0.127 0.000 0.943 12 S CB -0.029 63.236 63.200 0.108 0.000 0.786 12 S HN 0.767 nan 8.310 nan 0.000 0.508 13 Q N 0.085 119.974 119.800 0.147 0.000 2.462 13 Q HA 0.579 4.915 4.340 -0.006 0.000 0.285 13 Q C -1.689 174.248 176.000 -0.105 0.000 1.035 13 Q CA -0.880 54.988 55.803 0.108 0.000 0.799 13 Q CB 2.277 31.174 28.738 0.265 0.000 1.452 13 Q HN 0.500 nan 8.270 nan 0.000 0.404 14 Q N -0.791 118.722 119.800 -0.477 0.000 2.685 14 Q HA 0.737 5.073 4.340 -0.006 0.000 0.301 14 Q C -1.640 173.590 176.000 -1.283 0.000 0.924 14 Q CA -0.771 54.448 55.803 -0.974 0.000 0.755 14 Q CB 2.002 30.144 28.738 -0.994 0.000 1.470 14 Q HN 0.351 nan 8.270 nan 0.000 0.434 15 S N -0.967 113.849 115.700 -1.473 0.000 2.619 15 S HA 0.650 5.117 4.470 -0.006 0.000 0.280 15 S C 0.242 174.475 174.600 -0.612 0.000 1.150 15 S CA 0.339 57.927 58.200 -1.021 0.000 0.978 15 S CB 0.813 63.291 63.200 -1.204 0.000 1.041 15 S HN 1.840 nan 8.310 nan 0.000 0.485 16 G N 2.784 111.357 108.800 -0.378 0.000 2.176 16 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.253 16 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.253 16 G C 0.275 175.056 174.900 -0.199 0.000 0.979 16 G CA 0.691 45.648 45.100 -0.240 0.000 0.641 16 G HN 1.475 nan 8.290 nan 0.000 0.530 17 T N -2.638 111.775 114.554 -0.234 0.000 2.949 17 T HA 0.721 5.067 4.350 -0.006 0.000 0.287 17 T C -0.373 174.256 174.700 -0.118 0.000 1.034 17 T CA 0.149 62.152 62.100 -0.161 0.000 1.018 17 T CB 2.480 71.240 68.868 -0.179 0.000 1.135 17 T HN 0.629 nan 8.240 nan 0.000 0.532 18 Q N 0.315 120.089 119.800 -0.044 0.000 2.353 18 Q HA 0.377 4.713 4.340 -0.006 0.000 0.268 18 Q C -0.955 175.069 176.000 0.040 0.000 1.045 18 Q CA -0.701 55.082 55.803 -0.032 0.000 0.811 18 Q CB 1.770 30.466 28.738 -0.069 0.000 1.305 18 Q HN 0.696 nan 8.270 nan 0.000 0.447 19 Q N 2.671 122.496 119.800 0.042 0.000 2.267 19 Q HA 0.232 4.569 4.340 -0.006 0.000 0.255 19 Q C -0.843 175.192 176.000 0.058 0.000 0.923 19 Q CA -0.053 55.793 55.803 0.072 0.000 0.925 19 Q CB 1.316 30.094 28.738 0.067 0.000 1.195 19 Q HN 0.677 nan 8.270 nan 0.000 0.417 20 E N 0.793 121.041 120.200 0.080 0.000 2.433 20 E HA 0.402 4.748 4.350 -0.006 0.000 0.278 20 E C -1.176 175.476 176.600 0.087 0.000 0.976 20 E CA -0.862 55.584 56.400 0.078 0.000 0.793 20 E CB 1.094 30.850 29.700 0.092 0.000 1.311 20 E HN 0.232 nan 8.360 nan 0.000 0.460 21 T N 1.413 116.014 114.554 0.078 0.000 2.901 21 T HA 0.186 4.532 4.350 -0.006 0.000 0.301 21 T C -0.189 174.581 174.700 0.117 0.000 1.012 21 T CA 0.230 62.377 62.100 0.078 0.000 1.135 21 T CB 0.969 69.875 68.868 0.063 0.000 0.936 21 T HN 0.441 nan 8.240 nan 0.000 0.539 22 T N 1.123 115.738 114.554 0.101 0.000 2.895 22 T HA 0.422 4.768 4.350 -0.006 0.000 0.283 22 T C 1.224 175.984 174.700 0.100 0.000 1.014 22 T CA -0.704 61.478 62.100 0.136 0.000 1.037 22 T CB 0.864 69.731 68.868 -0.002 0.000 1.006 22 T HN 0.685 nan 8.240 nan 0.000 0.468 23 T N 0.641 115.302 114.554 0.178 0.000 3.105 23 T HA 0.220 4.566 4.350 -0.006 0.000 0.253 23 T C 0.460 175.225 174.700 0.108 0.000 1.047 23 T CA -0.495 61.687 62.100 0.137 0.000 0.944 23 T CB -0.111 68.856 68.868 0.166 0.000 1.016 23 T HN 0.528 nan 8.240 nan 0.000 0.544 24 D N 2.707 123.091 120.400 -0.026 0.000 2.362 24 D HA 0.082 4.718 4.640 -0.006 0.000 0.238 24 D C 0.041 176.294 176.300 -0.079 0.000 1.212 24 D CA 0.374 54.251 54.000 -0.205 0.000 0.902 24 D CB 0.740 40.999 40.800 -0.902 0.000 1.180 24 D HN 0.139 nan 8.370 nan 0.000 0.445 25 T N 1.623 116.163 114.554 -0.024 0.000 2.849 25 T HA 0.378 4.725 4.350 -0.006 0.000 0.289 25 T C 1.240 175.939 174.700 -0.002 0.000 1.010 25 T CA 0.842 62.949 62.100 0.012 0.000 1.161 25 T CB 0.220 69.115 68.868 0.045 0.000 0.989 25 T HN 0.628 nan 8.240 nan 0.000 0.523 26 G N 2.125 110.923 108.800 -0.004 0.000 2.195 26 G HA2 0.036 3.992 3.960 -0.006 0.000 0.246 26 G HA3 0.036 3.992 3.960 -0.006 0.000 0.246 26 G C 0.852 175.743 174.900 -0.015 0.000 0.984 26 G CA 0.243 45.335 45.100 -0.014 0.000 0.633 26 G HN 1.770 nan 8.290 nan 0.000 0.525 27 G N -0.466 108.323 108.800 -0.017 0.000 2.578 27 G HA2 0.355 4.311 3.960 -0.006 0.000 0.275 27 G HA3 0.355 4.311 3.960 -0.006 0.000 0.275 27 G C 1.336 176.227 174.900 -0.015 0.000 1.271 27 G CA 1.827 46.920 45.100 -0.011 0.000 0.941 27 G HN 2.801 nan 8.290 nan 0.000 0.564 28 G N -1.626 107.175 108.800 0.001 0.000 2.503 28 G HA2 0.257 4.214 3.960 -0.006 0.000 0.235 28 G HA3 0.257 4.214 3.960 -0.006 0.000 0.235 28 G C -0.246 174.665 174.900 0.018 0.000 1.179 28 G CA 1.014 46.118 45.100 0.008 0.000 0.944 28 G HN 1.564 nan 8.290 nan 0.000 0.580 29 K N 0.995 121.410 120.400 0.025 0.000 2.395 29 K HA 0.632 4.948 4.320 -0.006 0.000 0.247 29 K C -0.104 176.530 176.600 0.058 0.000 0.973 29 K CA -0.367 55.948 56.287 0.048 0.000 0.828 29 K CB 1.929 34.460 32.500 0.052 0.000 1.272 29 K HN 1.081 nan 8.250 nan 0.000 0.439 30 N N -2.173 116.590 118.700 0.105 0.000 2.380 30 N HA 0.472 5.208 4.740 -0.006 0.000 0.290 30 N C -1.125 174.491 175.510 0.176 0.000 1.236 30 N CA -0.878 52.267 53.050 0.159 0.000 0.780 30 N CB 1.209 39.864 38.487 0.280 0.000 1.438 30 N HN 0.083 nan 8.380 nan 0.000 0.491 31 V N -0.010 120.021 119.914 0.195 0.000 2.509 31 V HA 0.781 4.898 4.120 -0.006 0.000 0.284 31 V C 0.860 176.997 176.094 0.072 0.000 1.047 31 V CA 0.108 62.491 62.300 0.139 0.000 0.952 31 V CB 0.513 32.426 31.823 0.151 0.000 0.988 31 V HN 0.958 nan 8.190 nan 0.000 0.469 32 G N 1.677 110.487 108.800 0.017 0.000 2.975 32 G HA2 0.512 4.468 3.960 -0.006 0.000 0.291 32 G HA3 0.512 4.468 3.960 -0.006 0.000 0.291 32 G C -0.965 173.899 174.900 -0.061 0.000 1.334 32 G CA -0.790 44.258 45.100 -0.087 0.000 0.843 32 G HN 0.522 nan 8.290 nan 0.000 0.548 33 Y N -1.164 118.949 120.300 -0.312 0.000 3.108 33 Y HA -0.181 4.365 4.550 -0.007 0.000 0.208 33 Y C 0.655 176.397 175.900 -0.264 0.000 1.245 33 Y CA 0.259 58.191 58.100 -0.281 0.000 1.171 33 Y CB -1.648 36.678 38.460 -0.223 0.000 1.331 33 Y HN 0.301 nan 8.280 nan 0.000 0.534 34 I N 1.397 121.799 120.570 -0.279 0.000 2.342 34 I HA 0.223 4.389 4.170 -0.006 0.000 0.291 34 I C 0.213 176.199 176.117 -0.219 0.000 1.010 34 I CA -0.135 60.957 61.300 -0.347 0.000 1.308 34 I CB 0.960 38.488 38.000 -0.785 0.000 1.400 34 I HN 0.160 nan 8.210 nan 0.000 0.488 35 D N 4.250 124.583 120.400 -0.113 0.000 2.419 35 D HA 0.539 5.175 4.640 -0.006 0.000 0.234 35 D C -0.224 176.092 176.300 0.027 0.000 1.014 35 D CA -0.522 53.464 54.000 -0.024 0.000 0.919 35 D CB 1.479 42.273 40.800 -0.010 0.000 1.366 35 D HN 0.610 nan 8.370 nan 0.000 0.490 36 A N 0.573 123.435 122.820 0.070 0.000 2.567 36 A HA 0.422 4.738 4.320 -0.006 0.000 0.240 36 A C 1.473 179.109 177.584 0.087 0.000 1.053 36 A CA 0.913 53.008 52.037 0.097 0.000 0.755 36 A CB -0.774 18.278 19.000 0.087 0.000 0.978 36 A HN 0.992 nan 8.150 nan 0.000 0.507 37 G N 2.194 111.066 108.800 0.120 0.000 2.234 37 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.235 37 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.235 37 G C 0.033 175.047 174.900 0.190 0.000 0.997 37 G CA 0.304 45.490 45.100 0.145 0.000 0.623 37 G HN 0.823 nan 8.290 nan 0.000 0.514 38 D N 0.776 121.236 120.400 0.100 0.000 2.368 38 D HA 0.555 5.192 4.640 -0.006 0.000 0.240 38 D C 0.888 177.281 176.300 0.154 0.000 1.169 38 D CA 0.867 54.867 54.000 0.000 0.000 0.906 38 D CB 0.353 41.094 40.800 -0.098 0.000 1.187 38 D HN 0.650 nan 8.370 nan 0.000 0.435 39 W N -0.190 121.098 121.300 -0.020 0.000 3.074 39 W HA 0.587 5.242 4.660 -0.008 0.000 0.332 39 W C -2.193 174.293 176.519 -0.054 0.000 1.253 39 W CA -0.905 56.444 57.345 0.006 0.000 1.180 39 W CB 0.441 29.912 29.460 0.018 0.000 1.445 39 W HN 0.106 nan 8.180 nan 0.000 0.573 40 L N 2.614 124.072 121.223 0.391 0.000 2.410 40 L HA 0.471 4.807 4.340 -0.006 0.000 0.270 40 L C -0.109 176.866 176.870 0.175 0.000 0.983 40 L CA -0.601 54.317 54.840 0.130 0.000 0.822 40 L CB 2.024 44.175 42.059 0.155 0.000 1.285 40 L HN 0.459 nan 8.230 nan 0.000 0.409 41 S N 1.244 116.954 115.700 0.016 0.000 2.482 41 S HA 0.566 5.033 4.470 -0.006 0.000 0.303 41 S C -0.677 173.722 174.600 -0.335 0.000 1.091 41 S CA -0.311 57.886 58.200 -0.005 0.000 1.057 41 S CB 0.697 64.012 63.200 0.191 0.000 1.031 41 S HN 0.472 nan 8.310 nan 0.000 0.485 42 Y N 3.006 123.478 120.300 0.287 0.000 2.734 42 Y HA 0.398 4.943 4.550 -0.008 0.000 0.278 42 Y C 1.658 177.667 175.900 0.181 0.000 1.108 42 Y CA -0.228 58.025 58.100 0.255 0.000 1.211 42 Y CB -0.107 38.539 38.460 0.309 0.000 1.182 42 Y HN 0.811 nan 8.280 nan 0.000 0.547 43 A N 0.186 123.116 122.820 0.184 0.000 2.019 43 A HA -0.087 4.229 4.320 -0.006 0.000 0.219 43 A C 2.434 180.079 177.584 0.101 0.000 1.164 43 A CA 1.716 53.820 52.037 0.112 0.000 0.644 43 A CB -0.906 18.132 19.000 0.063 0.000 0.805 43 A HN 0.585 nan 8.150 nan 0.000 0.449 44 G N -0.621 108.250 108.800 0.119 0.000 2.509 44 G HA2 0.080 4.036 3.960 -0.006 0.000 0.218 44 G HA3 0.080 4.036 3.960 -0.006 0.000 0.218 44 G C 0.840 175.802 174.900 0.103 0.000 1.124 44 G CA 1.398 46.557 45.100 0.098 0.000 0.776 44 G HN 0.784 nan 8.290 nan 0.000 0.547 45 T N -0.218 114.421 114.554 0.143 0.000 3.327 45 T HA 0.552 4.898 4.350 -0.006 0.000 0.373 45 T C -3.002 171.776 174.700 0.129 0.000 1.589 45 T CA -1.903 60.276 62.100 0.131 0.000 1.497 45 T CB 2.061 71.024 68.868 0.159 0.000 1.032 45 T HN -0.133 nan 8.240 nan 0.000 0.640 46 P HA 0.333 nan 4.420 nan 0.000 0.268 46 P C -0.526 176.807 177.300 0.056 0.000 1.205 46 P CA -0.437 62.688 63.100 0.041 0.000 0.771 46 P CB 0.758 32.462 31.700 0.007 0.000 0.858 47 V N 3.291 123.234 119.914 0.048 0.000 2.555 47 V HA 0.294 4.411 4.120 -0.006 0.000 0.302 47 V C 0.335 176.463 176.094 0.058 0.000 1.038 47 V CA -0.780 61.577 62.300 0.094 0.000 0.887 47 V CB 1.700 33.677 31.823 0.256 0.000 0.991 47 V HN 0.583 nan 8.190 nan 0.000 0.434 48 N N 4.230 122.960 118.700 0.051 0.000 2.472 48 N HA 0.271 5.007 4.740 -0.006 0.000 0.277 48 N C -1.205 174.313 175.510 0.013 0.000 1.081 48 N CA -0.508 52.567 53.050 0.042 0.000 0.973 48 N CB 1.051 39.557 38.487 0.032 0.000 1.105 48 N HN 0.426 nan 8.380 nan 0.000 0.470 49 I N 6.229 126.803 120.570 0.006 0.000 2.312 49 I HA 0.245 4.412 4.170 -0.006 0.000 0.290 49 I C -1.301 174.829 176.117 0.021 0.000 1.008 49 I CA -2.363 58.878 61.300 -0.100 0.000 1.226 49 I CB 1.216 39.060 38.000 -0.259 0.000 1.371 49 I HN 0.459 nan 8.210 nan 0.000 0.468 50 P HA -0.036 nan 4.420 nan 0.000 0.222 50 P C 0.057 177.421 177.300 0.108 0.000 1.153 50 P CA 0.798 63.951 63.100 0.088 0.000 0.798 50 P CB 0.526 32.283 31.700 0.095 0.000 0.796 51 S N -2.507 113.295 115.700 0.171 0.000 2.537 51 S HA 0.435 4.902 4.470 -0.006 0.000 0.270 51 S C -0.540 174.191 174.600 0.217 0.000 1.142 51 S CA -0.715 57.576 58.200 0.152 0.000 0.870 51 S CB 1.193 64.460 63.200 0.111 0.000 1.112 51 S HN -0.127 nan 8.310 nan 0.000 0.466 52 S N 1.105 116.898 115.700 0.154 0.000 2.549 52 S HA 0.736 5.203 4.470 -0.006 0.000 0.283 52 S C 0.766 175.459 174.600 0.155 0.000 1.320 52 S CA 0.566 58.865 58.200 0.165 0.000 1.058 52 S CB 0.365 63.628 63.200 0.106 0.000 0.882 52 S HN 1.597 nan 8.310 nan 0.000 0.498 53 G N 1.444 110.360 108.800 0.194 0.000 2.332 53 G HA2 0.196 4.152 3.960 -0.006 0.000 0.265 53 G HA3 0.196 4.152 3.960 -0.006 0.000 0.265 53 G C -0.865 174.070 174.900 0.058 0.000 1.329 53 G CA -0.645 44.499 45.100 0.073 0.000 0.949 53 G HN 0.683 nan 8.290 nan 0.000 0.476 54 S N -0.484 115.141 115.700 -0.125 0.000 2.523 54 S HA 0.712 5.178 4.470 -0.006 0.000 0.275 54 S C -1.073 173.279 174.600 -0.414 0.000 1.281 54 S CA -0.243 57.875 58.200 -0.136 0.000 1.050 54 S CB -0.005 63.123 63.200 -0.119 0.000 0.937 54 S HN 0.478 nan 8.310 nan 0.000 0.492 55 Y N 2.711 122.976 120.300 -0.058 0.000 2.499 55 Y HA 0.540 5.086 4.550 -0.006 0.000 0.347 55 Y C -0.322 175.510 175.900 -0.113 0.000 0.987 55 Y CA -0.990 57.061 58.100 -0.081 0.000 1.044 55 Y CB 1.480 39.885 38.460 -0.092 0.000 1.245 55 Y HN 0.544 nan 8.280 nan 0.000 0.461 56 L N 4.748 125.977 121.223 0.010 0.000 2.264 56 L HA 0.542 4.878 4.340 -0.006 0.000 0.289 56 L C -1.278 175.531 176.870 -0.102 0.000 1.044 56 L CA -0.330 54.482 54.840 -0.046 0.000 0.807 56 L CB 0.182 42.220 42.059 -0.035 0.000 1.192 56 L HN 0.369 nan 8.230 nan 0.000 0.425 57 I N 4.483 124.944 120.570 -0.182 0.000 2.354 57 I HA 0.407 4.573 4.170 -0.006 0.000 0.292 57 I C 0.021 175.939 176.117 -0.331 0.000 0.989 57 I CA -0.388 60.683 61.300 -0.382 0.000 1.188 57 I CB 1.128 38.745 38.000 -0.640 0.000 1.342 57 I HN 0.652 nan 8.210 nan 0.000 0.457 58 E N 5.581 125.529 120.200 -0.421 0.000 2.195 58 E HA 0.574 4.920 4.350 -0.006 0.000 0.271 58 E C -1.657 174.631 176.600 -0.520 0.000 0.923 58 E CA -0.606 55.641 56.400 -0.256 0.000 0.790 58 E CB 2.134 31.842 29.700 0.013 0.000 1.155 58 E HN 0.360 nan 8.360 nan 0.000 0.402 59 Y N 0.601 120.838 120.300 -0.105 0.000 2.373 59 Y HA 0.385 4.932 4.550 -0.005 0.000 0.336 59 Y C -0.201 175.497 175.900 -0.337 0.000 0.979 59 Y CA -1.127 56.862 58.100 -0.185 0.000 1.080 59 Y CB 1.498 39.871 38.460 -0.145 0.000 1.190 59 Y HN 0.305 nan 8.280 nan 0.000 0.446 60 R N 3.077 123.268 120.500 -0.516 0.000 2.196 60 R HA 0.654 4.991 4.340 -0.006 0.000 0.340 60 R C -1.421 174.891 176.300 0.019 0.000 1.043 60 R CA -0.583 55.142 56.100 -0.625 0.000 0.883 60 R CB 0.039 29.270 30.300 -1.782 0.000 1.078 60 R HN 0.600 nan 8.270 nan 0.000 0.462 61 V N 0.650 120.706 119.914 0.237 0.000 3.040 61 V HA 1.025 5.142 4.120 -0.006 0.000 0.312 61 V C -0.845 175.257 176.094 0.012 0.000 1.115 61 V CA -0.927 61.543 62.300 0.282 0.000 0.998 61 V CB 1.992 33.869 31.823 0.091 0.000 1.042 61 V HN 0.764 nan 8.190 nan 0.000 0.433 62 A N 1.423 124.056 122.820 -0.311 0.000 2.515 62 A HA 0.943 5.259 4.320 -0.006 0.000 0.298 62 A C -0.559 176.878 177.584 -0.245 0.000 1.059 62 A CA -0.148 51.534 52.037 -0.591 0.000 0.698 62 A CB 1.939 20.096 19.000 -1.404 0.000 1.289 62 A HN 1.882 nan 8.150 nan 0.000 0.404 63 S N 0.213 115.723 115.700 -0.317 0.000 2.626 63 S HA 0.349 4.815 4.470 -0.006 0.000 0.275 63 S C 0.289 174.514 174.600 -0.626 0.000 1.175 63 S CA -0.250 57.725 58.200 -0.374 0.000 0.982 63 S CB 1.714 64.818 63.200 -0.160 0.000 1.093 63 S HN 0.862 nan 8.310 nan 0.000 0.472 64 Q N 3.632 122.726 119.800 -1.177 0.000 2.046 64 Q HA 0.111 4.448 4.340 -0.006 0.000 0.200 64 Q C 0.862 176.543 176.000 -0.532 0.000 0.975 64 Q CA 2.191 57.407 55.803 -0.978 0.000 0.836 64 Q CB 0.023 27.914 28.738 -1.411 0.000 0.896 64 Q HN 0.722 nan 8.270 nan 0.000 0.428 65 N N -0.958 117.475 118.700 -0.445 0.000 2.171 65 N HA 0.241 4.978 4.740 -0.006 0.000 0.212 65 N C 0.118 175.532 175.510 -0.160 0.000 1.184 65 N CA 0.758 53.664 53.050 -0.239 0.000 0.888 65 N CB 1.294 39.681 38.487 -0.168 0.000 1.038 65 N HN 0.322 nan 8.380 nan 0.000 0.517 66 G N 0.420 109.122 108.800 -0.165 0.000 2.698 66 G HA2 -0.007 3.949 3.960 -0.006 0.000 0.233 66 G HA3 -0.007 3.949 3.960 -0.006 0.000 0.233 66 G C 0.606 175.477 174.900 -0.049 0.000 1.352 66 G CA 0.037 45.073 45.100 -0.106 0.000 0.879 66 G HN 0.802 nan 8.290 nan 0.000 0.567 67 G N -2.092 106.679 108.800 -0.049 0.000 2.195 67 G HA2 0.282 4.238 3.960 -0.006 0.000 0.246 67 G HA3 0.282 4.238 3.960 -0.006 0.000 0.246 67 G C 1.575 176.476 174.900 0.003 0.000 0.984 67 G CA 1.121 46.209 45.100 -0.020 0.000 0.633 67 G HN 2.483 nan 8.290 nan 0.000 0.525 68 G N -0.169 108.627 108.800 -0.005 0.000 2.537 68 G HA2 0.738 4.694 3.960 -0.006 0.000 0.273 68 G HA3 0.738 4.694 3.960 -0.006 0.000 0.273 68 G C 0.164 174.928 174.900 -0.228 0.000 1.189 68 G CA 0.947 46.047 45.100 0.001 0.000 0.881 68 G HN 1.766 nan 8.290 nan 0.000 0.535 69 S N -0.862 114.716 115.700 -0.203 0.000 2.547 69 S HA 0.678 5.144 4.470 -0.006 0.000 0.270 69 S C -1.048 173.435 174.600 -0.195 0.000 1.150 69 S CA -0.825 57.206 58.200 -0.281 0.000 0.850 69 S CB 1.555 64.674 63.200 -0.134 0.000 1.118 69 S HN 1.531 nan 8.310 nan 0.000 0.461 70 L N -1.501 119.554 121.223 -0.280 0.000 2.359 70 L HA 0.991 5.327 4.340 -0.006 0.000 0.256 70 L C -0.766 176.086 176.870 -0.031 0.000 1.026 70 L CA -0.585 54.204 54.840 -0.085 0.000 0.828 70 L CB 1.585 43.555 42.059 -0.149 0.000 1.406 70 L HN 0.646 nan 8.230 nan 0.000 0.413 71 T N 1.841 116.460 114.554 0.108 0.000 2.792 71 T HA 0.540 4.886 4.350 -0.006 0.000 0.280 71 T C -1.156 173.719 174.700 0.291 0.000 0.990 71 T CA 0.106 62.303 62.100 0.162 0.000 0.960 71 T CB 0.671 69.610 68.868 0.119 0.000 0.939 71 T HN 0.485 nan 8.240 nan 0.000 0.439 72 F N 4.818 124.887 119.950 0.200 0.000 2.410 72 F HA 0.568 5.090 4.527 -0.008 0.000 0.349 72 F C 0.402 176.321 175.800 0.199 0.000 1.117 72 F CA -0.947 57.229 58.000 0.293 0.000 1.104 72 F CB 0.511 39.769 39.000 0.429 0.000 1.122 72 F HN 0.737 nan 8.300 nan 0.000 0.483 73 E N 3.245 123.255 120.200 -0.317 0.000 2.425 73 E HA 0.351 4.697 4.350 -0.006 0.000 0.272 73 E C -1.477 174.951 176.600 -0.287 0.000 1.061 73 E CA -1.106 54.998 56.400 -0.492 0.000 0.877 73 E CB 1.090 30.658 29.700 -0.219 0.000 1.590 73 E HN 0.318 nan 8.360 nan 0.000 0.462 74 E N 0.213 120.276 120.200 -0.228 0.000 2.319 74 E HA 0.411 4.757 4.350 -0.006 0.000 0.268 74 E C -0.349 176.221 176.600 -0.050 0.000 1.050 74 E CA -0.366 56.012 56.400 -0.036 0.000 0.878 74 E CB 1.398 31.067 29.700 -0.051 0.000 1.066 74 E HN 0.588 nan 8.360 nan 0.000 0.406 75 A N 0.955 123.768 122.820 -0.012 0.000 2.567 75 A HA 0.349 4.666 4.320 -0.006 0.000 0.240 75 A C 1.279 178.786 177.584 -0.129 0.000 1.053 75 A CA 1.076 53.082 52.037 -0.052 0.000 0.755 75 A CB -0.498 18.495 19.000 -0.012 0.000 0.978 75 A HN 0.781 nan 8.150 nan 0.000 0.507 76 G N 0.990 109.657 108.800 -0.223 0.000 2.279 76 G HA2 0.182 4.138 3.960 -0.006 0.000 0.223 76 G HA3 0.182 4.138 3.960 -0.006 0.000 0.223 76 G C 1.515 176.290 174.900 -0.208 0.000 1.015 76 G CA 0.932 45.894 45.100 -0.230 0.000 0.621 76 G HN 2.759 nan 8.290 nan 0.000 0.506 77 G N -1.139 107.558 108.800 -0.171 0.000 2.336 77 G HA2 0.457 4.413 3.960 -0.006 0.000 0.194 77 G HA3 0.457 4.413 3.960 -0.006 0.000 0.194 77 G C 0.402 175.232 174.900 -0.118 0.000 0.999 77 G CA 1.154 46.170 45.100 -0.141 0.000 0.669 77 G HN 2.440 nan 8.290 nan 0.000 0.482 78 A N 0.403 123.154 122.820 -0.116 0.000 2.547 78 A HA 0.847 5.163 4.320 -0.006 0.000 0.297 78 A C -2.847 174.680 177.584 -0.094 0.000 1.056 78 A CA -0.807 51.169 52.037 -0.103 0.000 0.688 78 A CB 1.704 20.662 19.000 -0.070 0.000 1.282 78 A HN 0.322 nan 8.150 nan 0.000 0.400 79 P HA 0.420 nan 4.420 nan 0.000 0.274 79 P C -0.441 176.696 177.300 -0.272 0.000 1.231 79 P CA -0.181 62.868 63.100 -0.086 0.000 0.790 79 P CB 0.915 32.632 31.700 0.029 0.000 0.951 80 V N 3.633 123.433 119.914 -0.190 0.000 2.583 80 V HA 0.051 4.167 4.120 -0.006 0.000 0.287 80 V C 1.509 177.521 176.094 -0.137 0.000 1.051 80 V CA -0.036 62.129 62.300 -0.225 0.000 1.010 80 V CB 0.349 32.137 31.823 -0.059 0.000 0.988 80 V HN 0.635 nan 8.190 nan 0.000 0.478 81 H N 2.894 122.029 119.070 0.110 0.000 2.439 81 H HA 0.419 4.971 4.556 -0.006 0.000 0.299 81 H C 0.895 176.349 175.328 0.210 0.000 1.033 81 H CA 0.915 57.062 56.048 0.165 0.000 1.348 81 H CB 0.842 30.724 29.762 0.199 0.000 1.449 81 H HN 0.756 nan 8.280 nan 0.000 0.544 82 G N -0.022 109.005 108.800 0.379 0.000 2.451 82 G HA2 0.396 4.352 3.960 -0.006 0.000 0.292 82 G HA3 0.396 4.352 3.960 -0.006 0.000 0.292 82 G C -1.069 174.069 174.900 0.397 0.000 1.427 82 G CA -0.249 45.081 45.100 0.384 0.000 0.792 82 G HN 0.308 nan 8.290 nan 0.000 0.498 83 T N -2.022 112.702 114.554 0.283 0.000 2.916 83 T HA 0.830 5.176 4.350 -0.006 0.000 0.292 83 T C -0.733 173.886 174.700 -0.136 0.000 1.055 83 T CA -0.805 61.337 62.100 0.071 0.000 1.009 83 T CB 2.173 71.064 68.868 0.037 0.000 1.118 83 T HN 1.293 nan 8.240 nan 0.000 0.497 84 I N 0.610 120.990 120.570 -0.317 0.000 2.722 84 I HA 0.631 4.797 4.170 -0.006 0.000 0.292 84 I C -0.867 175.019 176.117 -0.385 0.000 1.267 84 I CA -1.096 59.940 61.300 -0.440 0.000 1.036 84 I CB 1.815 39.335 38.000 -0.801 0.000 1.281 84 I HN 1.118 nan 8.210 nan 0.000 0.423 85 A N 7.436 130.082 122.820 -0.291 0.000 2.354 85 A HA 0.688 5.005 4.320 -0.006 0.000 0.269 85 A C -0.706 176.677 177.584 -0.335 0.000 1.109 85 A CA -0.214 51.660 52.037 -0.271 0.000 0.800 85 A CB 0.288 19.185 19.000 -0.172 0.000 1.045 85 A HN 0.591 nan 8.150 nan 0.000 0.489 86 I N 4.460 124.799 120.570 -0.385 0.000 2.330 86 I HA 0.312 4.478 4.170 -0.006 0.000 0.289 86 I C -1.914 174.058 176.117 -0.242 0.000 1.001 86 I CA -1.856 59.205 61.300 -0.399 0.000 1.193 86 I CB 1.826 39.418 38.000 -0.680 0.000 1.345 86 I HN 0.519 nan 8.210 nan 0.000 0.461 87 P HA 0.238 nan 4.420 nan 0.000 0.276 87 P C -0.570 176.644 177.300 -0.143 0.000 1.252 87 P CA -0.495 62.520 63.100 -0.141 0.000 0.802 87 P CB 0.932 32.562 31.700 -0.118 0.000 1.035 88 A N 1.290 124.027 122.820 -0.138 0.000 2.477 88 A HA 0.309 4.626 4.320 -0.006 0.000 0.246 88 A C 1.294 178.781 177.584 -0.161 0.000 1.078 88 A CA 0.523 52.459 52.037 -0.167 0.000 0.770 88 A CB -0.627 18.279 19.000 -0.157 0.000 1.011 88 A HN 0.673 nan 8.150 nan 0.000 0.494 89 T N -1.058 113.376 114.554 -0.200 0.000 3.010 89 T HA 0.471 4.817 4.350 -0.006 0.000 0.257 89 T C 1.251 175.843 174.700 -0.181 0.000 1.020 89 T CA 0.986 62.979 62.100 -0.178 0.000 0.938 89 T CB 0.336 69.081 68.868 -0.204 0.000 1.049 89 T HN 2.319 nan 8.240 nan 0.000 0.522 90 G N 0.099 108.769 108.800 -0.218 0.000 2.259 90 G HA2 0.213 4.170 3.960 -0.006 0.000 0.217 90 G HA3 0.213 4.170 3.960 -0.006 0.000 0.217 90 G C 0.395 175.147 174.900 -0.246 0.000 1.001 90 G CA -0.401 44.582 45.100 -0.196 0.000 0.627 90 G HN 1.420 nan 8.290 nan 0.000 0.501 91 G N -2.238 106.373 108.800 -0.315 0.000 2.601 91 G HA2 0.442 4.398 3.960 -0.006 0.000 0.291 91 G HA3 0.442 4.398 3.960 -0.006 0.000 0.291 91 G C 0.101 174.771 174.900 -0.384 0.000 1.456 91 G CA 0.073 44.970 45.100 -0.339 0.000 0.804 91 G HN 0.297 nan 8.290 nan 0.000 0.499 92 W N -0.514 120.661 121.300 -0.209 0.000 2.525 92 W HA 0.078 4.734 4.660 -0.007 0.000 0.259 92 W C 1.713 178.012 176.519 -0.367 0.000 1.253 92 W CA 0.435 57.623 57.345 -0.261 0.000 1.262 92 W CB 0.487 29.848 29.460 -0.166 0.000 1.122 92 W HN 0.277 nan 8.180 nan 0.000 0.607 93 Q N -0.379 119.367 119.800 -0.091 0.000 2.129 93 Q HA 0.158 4.494 4.340 -0.006 0.000 0.274 93 Q C -0.499 175.383 176.000 -0.196 0.000 0.854 93 Q CA 0.304 56.053 55.803 -0.090 0.000 1.123 93 Q CB 0.908 29.795 28.738 0.247 0.000 1.226 93 Q HN -0.115 nan 8.270 nan 0.000 0.454 94 T N 0.857 115.168 114.554 -0.406 0.000 2.770 94 T HA 0.393 4.739 4.350 -0.006 0.000 0.297 94 T C -0.649 173.819 174.700 -0.386 0.000 0.997 94 T CA -0.296 61.660 62.100 -0.241 0.000 0.949 94 T CB 0.384 69.154 68.868 -0.164 0.000 0.941 94 T HN 0.104 nan 8.240 nan 0.000 0.457 95 W N 1.681 122.984 121.300 0.004 0.000 2.570 95 W HA 0.650 5.310 4.660 -0.001 0.000 0.337 95 W C 0.609 177.111 176.519 -0.028 0.000 1.067 95 W CA -0.496 56.841 57.345 -0.014 0.000 1.229 95 W CB 1.695 31.150 29.460 -0.008 0.000 1.355 95 W HN 0.426 nan 8.180 nan 0.000 0.555 96 T N 0.746 115.410 114.554 0.183 0.000 2.868 96 T HA 0.513 4.859 4.350 -0.006 0.000 0.306 96 T C -1.059 173.667 174.700 0.043 0.000 1.224 96 T CA -0.522 61.629 62.100 0.086 0.000 1.012 96 T CB 1.196 70.076 68.868 0.019 0.000 1.221 96 T HN 0.209 nan 8.240 nan 0.000 0.499 97 T N 3.669 118.235 114.554 0.021 0.000 2.771 97 T HA 0.639 4.985 4.350 -0.006 0.000 0.281 97 T C 0.082 174.787 174.700 0.008 0.000 0.982 97 T CA -0.513 61.578 62.100 -0.016 0.000 0.978 97 T CB 0.030 68.919 68.868 0.036 0.000 0.930 97 T HN 0.609 nan 8.240 nan 0.000 0.447 98 I N 1.192 121.770 120.570 0.013 0.000 2.863 98 I HA 0.834 5.000 4.170 -0.006 0.000 0.311 98 I C -0.709 175.465 176.117 0.094 0.000 1.026 98 I CA -1.282 60.034 61.300 0.026 0.000 1.077 98 I CB 1.996 39.977 38.000 -0.032 0.000 1.262 98 I HN 0.654 nan 8.210 nan 0.000 0.461 99 Q N 2.139 121.997 119.800 0.097 0.000 2.472 99 Q HA 0.550 4.886 4.340 -0.006 0.000 0.281 99 Q C -1.795 174.338 176.000 0.221 0.000 0.997 99 Q CA -0.892 55.005 55.803 0.157 0.000 0.828 99 Q CB 2.247 31.035 28.738 0.082 0.000 1.443 99 Q HN 0.933 nan 8.270 nan 0.000 0.390 100 H N -1.107 117.999 119.070 0.060 0.000 2.990 100 H HA 0.637 5.189 4.556 -0.007 0.000 0.336 100 H C -1.343 174.009 175.328 0.040 0.000 1.306 100 H CA -0.249 55.830 56.048 0.051 0.000 1.118 100 H CB 1.355 31.160 29.762 0.071 0.000 1.856 100 H HN 0.893 nan 8.280 nan 0.000 0.538 101 T N -0.556 113.974 114.554 -0.041 0.000 2.895 101 T HA 0.650 4.997 4.350 -0.006 0.000 0.283 101 T C 0.206 174.805 174.700 -0.168 0.000 1.014 101 T CA -0.198 61.833 62.100 -0.115 0.000 1.037 101 T CB 1.182 70.030 68.868 -0.033 0.000 1.006 101 T HN 0.967 nan 8.240 nan 0.000 0.468 102 V N -0.138 119.718 119.914 -0.096 0.000 3.114 102 V HA 0.632 4.749 4.120 -0.006 0.000 0.308 102 V C -0.626 175.518 176.094 0.084 0.000 1.168 102 V CA -1.300 61.006 62.300 0.011 0.000 1.015 102 V CB 1.982 33.849 31.823 0.073 0.000 1.050 102 V HN 1.088 nan 8.190 nan 0.000 0.433 103 N N 1.879 120.645 118.700 0.110 0.000 2.472 103 N HA 0.543 5.279 4.740 -0.006 0.000 0.277 103 N C -1.347 174.236 175.510 0.121 0.000 1.081 103 N CA -0.393 52.734 53.050 0.129 0.000 0.973 103 N CB 1.095 39.648 38.487 0.111 0.000 1.105 103 N HN 0.744 nan 8.380 nan 0.000 0.470 104 L N 1.875 123.188 121.223 0.149 0.000 2.386 104 L HA 0.309 4.646 4.340 -0.006 0.000 0.271 104 L C 0.383 177.335 176.870 0.136 0.000 0.993 104 L CA -0.936 53.924 54.840 0.033 0.000 0.819 104 L CB 2.017 43.926 42.059 -0.251 0.000 1.294 104 L HN 0.564 nan 8.230 nan 0.000 0.414 105 S N 1.401 117.214 115.700 0.189 0.000 2.592 105 S HA 0.640 5.106 4.470 -0.006 0.000 0.271 105 S C 0.216 174.946 174.600 0.216 0.000 1.326 105 S CA -0.725 57.578 58.200 0.173 0.000 1.024 105 S CB 1.556 64.823 63.200 0.111 0.000 0.921 105 S HN 0.702 nan 8.310 nan 0.000 0.527 106 A N 1.939 124.841 122.820 0.136 0.000 2.483 106 A HA 0.646 4.963 4.320 -0.006 0.000 0.238 106 A C 1.130 178.766 177.584 0.087 0.000 1.070 106 A CA 0.378 52.482 52.037 0.111 0.000 0.770 106 A CB -0.977 18.071 19.000 0.080 0.000 1.008 106 A HN 2.362 nan 8.150 nan 0.000 0.497 107 G N 0.071 108.922 108.800 0.084 0.000 2.318 107 G HA2 0.376 4.332 3.960 -0.006 0.000 0.367 107 G HA3 0.376 4.332 3.960 -0.006 0.000 0.367 107 G C -0.109 174.828 174.900 0.062 0.000 1.260 107 G CA -0.065 45.055 45.100 0.033 0.000 1.055 107 G HN 2.116 nan 8.290 nan 0.000 0.484 108 S N 0.051 115.733 115.700 -0.031 0.000 2.523 108 S HA 0.676 5.142 4.470 -0.006 0.000 0.275 108 S C -0.154 174.338 174.600 -0.181 0.000 1.281 108 S CA -0.287 57.887 58.200 -0.044 0.000 1.050 108 S CB 0.925 64.089 63.200 -0.060 0.000 0.937 108 S HN 0.775 nan 8.310 nan 0.000 0.492 109 H N 1.562 120.461 119.070 -0.284 0.000 2.622 109 H HA 0.372 4.924 4.556 -0.007 0.000 0.363 109 H C -0.682 174.337 175.328 -0.515 0.000 1.151 109 H CA -0.733 55.001 56.048 -0.524 0.000 1.184 109 H CB 1.783 30.907 29.762 -1.063 0.000 1.643 109 H HN 0.685 nan 8.280 nan 0.000 0.531 110 Q N 2.741 122.344 119.800 -0.329 0.000 2.413 110 Q HA 0.263 4.600 4.340 -0.006 0.000 0.258 110 Q C -0.894 175.042 176.000 -0.107 0.000 1.037 110 Q CA -0.405 55.306 55.803 -0.153 0.000 0.764 110 Q CB 1.283 29.983 28.738 -0.063 0.000 1.217 110 Q HN 0.378 nan 8.270 nan 0.000 0.490 111 F N 0.340 120.420 119.950 0.217 0.000 2.380 111 F HA 0.674 5.195 4.527 -0.009 0.000 0.325 111 F C 1.222 177.201 175.800 0.298 0.000 1.136 111 F CA -0.264 57.857 58.000 0.203 0.000 1.171 111 F CB 1.230 40.395 39.000 0.275 0.000 1.230 111 F HN 0.446 nan 8.300 nan 0.000 0.554 112 G N 1.305 110.374 108.800 0.447 0.000 2.690 112 G HA2 0.701 4.658 3.960 -0.006 0.000 0.293 112 G HA3 0.701 4.658 3.960 -0.006 0.000 0.293 112 G C -1.896 173.262 174.900 0.430 0.000 1.399 112 G CA -0.681 44.656 45.100 0.396 0.000 0.890 112 G HN 0.528 nan 8.290 nan 0.000 0.485 113 I N 0.441 121.297 120.570 0.476 0.000 2.499 113 I HA 0.409 4.576 4.170 -0.006 0.000 0.288 113 I C -0.541 175.814 176.117 0.395 0.000 1.048 113 I CA -0.842 60.749 61.300 0.484 0.000 1.062 113 I CB 2.580 40.943 38.000 0.604 0.000 1.238 113 I HN 0.374 nan 8.210 nan 0.000 0.426 114 K N 5.067 125.658 120.400 0.319 0.000 2.244 114 K HA 0.740 5.057 4.320 -0.006 0.000 0.260 114 K C -0.605 176.176 176.600 0.303 0.000 0.951 114 K CA -0.360 56.106 56.287 0.298 0.000 0.826 114 K CB 1.785 34.400 32.500 0.192 0.000 1.108 114 K HN 0.654 nan 8.250 nan 0.000 0.433 115 A N 4.067 127.083 122.820 0.326 0.000 2.404 115 A HA 0.184 4.500 4.320 -0.006 0.000 0.273 115 A C 0.050 177.782 177.584 0.247 0.000 1.144 115 A CA -0.389 51.872 52.037 0.374 0.000 0.806 115 A CB 0.054 19.248 19.000 0.322 0.000 1.080 115 A HN 0.951 nan 8.150 nan 0.000 0.509 116 N N 1.172 119.998 118.700 0.209 0.000 2.405 116 N HA 0.171 4.907 4.740 -0.006 0.000 0.175 116 N C 0.286 175.876 175.510 0.132 0.000 1.051 116 N CA 1.170 54.300 53.050 0.133 0.000 0.899 116 N CB 0.323 38.859 38.487 0.081 0.000 1.000 116 N HN 0.777 nan 8.380 nan 0.000 0.451 117 A N -0.136 122.797 122.820 0.190 0.000 2.520 117 A HA 0.690 5.006 4.320 -0.006 0.000 0.298 117 A C 0.152 177.941 177.584 0.341 0.000 1.051 117 A CA -0.509 51.640 52.037 0.187 0.000 0.690 117 A CB 1.235 20.305 19.000 0.118 0.000 1.281 117 A HN 0.110 nan 8.150 nan 0.000 0.402 118 G N -0.371 108.573 108.800 0.239 0.000 2.509 118 G HA2 0.585 4.541 3.960 -0.006 0.000 0.269 118 G HA3 0.585 4.541 3.960 -0.006 0.000 0.269 118 G C 0.976 176.055 174.900 0.298 0.000 1.416 118 G CA -0.219 44.996 45.100 0.191 0.000 1.052 118 G HN 2.420 nan 8.290 nan 0.000 0.542 119 G N -1.970 106.932 108.800 0.169 0.000 2.140 119 G HA2 -0.113 3.844 3.960 -0.006 0.000 0.211 119 G HA3 -0.113 3.844 3.960 -0.006 0.000 0.211 119 G C 0.052 175.226 174.900 0.456 0.000 1.013 119 G CA 0.524 45.818 45.100 0.322 0.000 0.705 119 G HN 1.376 nan 8.290 nan 0.000 0.508 120 W N -0.637 120.800 121.300 0.229 0.000 3.062 120 W HA 0.775 5.430 4.660 -0.008 0.000 0.336 120 W C -0.988 175.639 176.519 0.180 0.000 1.224 120 W CA -1.534 55.920 57.345 0.182 0.000 1.159 120 W CB 0.411 29.889 29.460 0.029 0.000 1.454 120 W HN -0.049 nan 8.180 nan 0.000 0.569 121 N N 1.101 119.993 118.700 0.321 0.000 2.335 121 N HA 0.692 5.428 4.740 -0.006 0.000 0.304 121 N C -1.686 174.106 175.510 0.471 0.000 1.135 121 N CA -0.704 52.478 53.050 0.219 0.000 0.817 121 N CB 2.441 41.039 38.487 0.185 0.000 1.294 121 N HN 0.467 nan 8.380 nan 0.000 0.497 122 L N 1.735 123.240 121.223 0.469 0.000 2.439 122 L HA 0.464 4.801 4.340 -0.006 0.000 0.270 122 L C 0.415 177.492 176.870 0.345 0.000 0.972 122 L CA -0.329 54.812 54.840 0.501 0.000 0.836 122 L CB 1.653 44.016 42.059 0.506 0.000 1.255 122 L HN 0.463 nan 8.230 nan 0.000 0.404 123 N N 4.379 123.156 118.700 0.128 0.000 2.333 123 N HA 0.172 4.909 4.740 -0.006 0.000 0.183 123 N C -0.872 174.676 175.510 0.063 0.000 1.030 123 N CA 1.131 54.090 53.050 -0.151 0.000 0.867 123 N CB 0.451 38.490 38.487 -0.747 0.000 1.027 123 N HN 0.616 nan 8.380 nan 0.000 0.435 124 W N -0.757 120.573 121.300 0.049 0.000 2.989 124 W HA 0.481 5.142 4.660 0.001 0.000 0.344 124 W C -1.554 174.970 176.519 0.008 0.000 1.233 124 W CA -0.882 56.471 57.345 0.012 0.000 1.187 124 W CB 0.277 29.706 29.460 -0.053 0.000 1.443 124 W HN -0.199 nan 8.180 nan 0.000 0.573 125 I N 1.640 122.427 120.570 0.362 0.000 2.689 125 I HA 0.688 4.854 4.170 -0.006 0.000 0.299 125 I C -1.038 175.151 176.117 0.119 0.000 1.059 125 I CA -1.124 60.235 61.300 0.098 0.000 1.055 125 I CB 2.422 40.339 38.000 -0.138 0.000 1.243 125 I HN 0.601 nan 8.210 nan 0.000 0.425 126 R N 6.911 127.399 120.500 -0.020 0.000 2.574 126 R HA 0.624 4.960 4.340 -0.006 0.000 0.288 126 R C -1.880 174.302 176.300 -0.196 0.000 1.004 126 R CA -0.552 55.502 56.100 -0.076 0.000 0.895 126 R CB 1.650 31.947 30.300 -0.005 0.000 1.191 126 R HN 0.607 nan 8.270 nan 0.000 0.444 127 I N 3.945 124.407 120.570 -0.180 0.000 2.377 127 I HA 0.374 4.540 4.170 -0.006 0.000 0.293 127 I C -0.410 175.677 176.117 -0.050 0.000 0.987 127 I CA -0.784 60.415 61.300 -0.169 0.000 1.185 127 I CB 1.679 39.554 38.000 -0.208 0.000 1.341 127 I HN 0.516 nan 8.210 nan 0.000 0.455 128 N N 6.045 124.752 118.700 0.012 0.000 2.229 128 N HA 0.334 5.070 4.740 -0.006 0.000 0.298 128 N C -1.176 174.406 175.510 0.121 0.000 1.114 128 N CA -0.945 52.133 53.050 0.046 0.000 0.776 128 N CB 2.794 41.277 38.487 -0.006 0.000 1.501 128 N HN 0.550 nan 8.380 nan 0.000 0.474 129 K N -0.570 119.876 120.400 0.077 0.000 2.138 129 K HA 0.348 4.665 4.320 -0.006 0.000 0.251 129 K C 0.333 176.844 176.600 -0.148 0.000 1.015 129 K CA -0.335 55.888 56.287 -0.107 0.000 0.917 129 K CB 0.372 32.822 32.500 -0.084 0.000 1.021 129 K HN 0.541 nan 8.250 nan 0.000 0.485 130 T N 0.000 114.406 114.554 -0.247 0.000 3.816 130 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 130 T CA 0.000 62.004 62.100 -0.161 0.000 1.349 130 T CB 0.000 68.764 68.868 -0.173 0.000 0.612 130 T HN 0.000 nan 8.240 nan 0.000 0.658