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 1vq5_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 1 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 2 D N 2.221 122.623 120.400 0.003 0.000 2.462 2 D HA 0.366 5.006 4.640 -0.000 0.000 0.245 2 D C 0.402 176.719 176.300 0.028 0.000 1.122 2 D CA -0.663 53.346 54.000 0.015 0.000 0.864 2 D CB 1.191 41.998 40.800 0.012 0.000 1.098 2 D HN 0.622 nan 8.370 nan 0.000 0.541 3 L N 2.765 124.024 121.223 0.060 0.000 2.653 3 L HA 0.041 4.381 4.340 -0.000 0.000 0.231 3 L C 2.130 179.104 176.870 0.172 0.000 1.153 3 L CA -0.067 54.842 54.840 0.115 0.000 0.933 3 L CB 0.014 42.184 42.059 0.186 0.000 1.175 3 L HN 0.284 nan 8.230 nan 0.000 0.473 4 S N 0.096 115.852 115.700 0.094 0.000 2.419 4 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 4 S C 2.118 176.762 174.600 0.073 0.000 1.016 4 S CA 0.850 59.093 58.200 0.070 0.000 0.974 4 S CB -0.098 63.121 63.200 0.032 0.000 0.786 4 S HN 0.405 nan 8.310 nan 0.000 0.492 5 A N 1.578 124.439 122.820 0.068 0.000 1.897 5 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 5 A C 2.282 179.917 177.584 0.085 0.000 1.181 5 A CA 1.321 53.392 52.037 0.056 0.000 0.620 5 A CB -0.719 18.301 19.000 0.034 0.000 0.821 5 A HN 0.495 nan 8.150 nan 0.000 0.443 6 Q N 0.174 120.046 119.800 0.120 0.000 2.084 6 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 6 Q C 2.008 178.206 176.000 0.328 0.000 0.978 6 Q CA 1.475 57.377 55.803 0.164 0.000 0.844 6 Q CB -0.154 28.619 28.738 0.060 0.000 0.898 6 Q HN 0.401 nan 8.270 nan 0.000 0.426 7 K N 0.422 121.032 120.400 0.350 0.000 2.074 7 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 7 K C 2.013 178.656 176.600 0.071 0.000 1.048 7 K CA 1.371 57.730 56.287 0.120 0.000 0.926 7 K CB -0.256 32.204 32.500 -0.067 0.000 0.713 7 K HN 0.213 nan 8.250 nan 0.000 0.444 8 R N 0.826 121.368 120.500 0.069 0.000 2.092 8 R HA -0.035 4.305 4.340 -0.000 0.000 0.231 8 R C 2.421 178.754 176.300 0.055 0.000 1.119 8 R CA 0.836 56.962 56.100 0.044 0.000 0.970 8 R CB -0.128 30.193 30.300 0.034 0.000 0.864 8 R HN 0.089 nan 8.270 nan 0.000 0.440 9 L N 0.234 121.502 121.223 0.076 0.000 2.027 9 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 9 L C 2.766 179.686 176.870 0.082 0.000 1.074 9 L CA 1.248 56.129 54.840 0.067 0.000 0.745 9 L CB -0.621 41.474 42.059 0.060 0.000 0.898 9 L HN 0.305 nan 8.230 nan 0.000 0.433 10 A N 0.240 123.140 122.820 0.134 0.000 1.883 10 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 10 A C 2.530 180.172 177.584 0.097 0.000 1.186 10 A CA 1.985 54.114 52.037 0.154 0.000 0.624 10 A CB -0.840 18.343 19.000 0.305 0.000 0.822 10 A HN 0.425 nan 8.150 nan 0.000 0.444 11 A N -0.449 122.411 122.820 0.067 0.000 1.940 11 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 11 A C 1.984 179.589 177.584 0.035 0.000 1.176 11 A CA 2.050 54.109 52.037 0.036 0.000 0.631 11 A CB -0.580 18.428 19.000 0.013 0.000 0.814 11 A HN 0.671 nan 8.150 nan 0.000 0.446 12 D N -0.748 119.674 120.400 0.037 0.000 2.162 12 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 12 D C 1.996 178.316 176.300 0.032 0.000 0.967 12 D CA 1.348 55.366 54.000 0.030 0.000 0.840 12 D CB 0.067 40.883 40.800 0.027 0.000 0.972 12 D HN 0.203 nan 8.370 nan 0.000 0.482 13 V N 0.996 120.935 119.914 0.041 0.000 2.295 13 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 13 V C 2.496 178.614 176.094 0.040 0.000 1.049 13 V CA 1.283 63.607 62.300 0.039 0.000 1.024 13 V CB -0.308 31.542 31.823 0.045 0.000 0.648 13 V HN 0.225 nan 8.190 nan 0.000 0.447 14 L N -0.156 121.096 121.223 0.049 0.000 2.395 14 L HA 0.081 4.421 4.340 -0.000 0.000 0.218 14 L C 1.047 177.938 176.870 0.034 0.000 1.130 14 L CA 1.137 56.005 54.840 0.047 0.000 0.826 14 L CB -0.324 41.772 42.059 0.061 0.000 0.941 14 L HN 0.466 nan 8.230 nan 0.000 0.451 15 D N 0.866 121.284 120.400 0.030 0.000 2.990 15 D HA -0.157 4.483 4.640 -0.000 0.000 0.245 15 D C -1.032 175.280 176.300 0.020 0.000 1.120 15 D CA 0.222 54.236 54.000 0.022 0.000 0.838 15 D CB -0.595 40.217 40.800 0.019 0.000 1.000 15 D HN -0.002 nan 8.370 nan 0.000 0.420 16 V N 0.034 119.960 119.914 0.019 0.000 3.242 16 V HA 0.685 4.805 4.120 -0.000 0.000 0.298 16 V C 1.047 177.146 176.094 0.009 0.000 1.352 16 V CA -0.550 61.759 62.300 0.015 0.000 1.052 16 V CB 2.030 33.866 31.823 0.021 0.000 1.101 16 V HN 0.394 nan 8.190 nan 0.000 0.446 17 G N 0.711 109.513 108.800 0.003 0.000 2.398 17 G HA2 0.242 4.202 3.960 -0.000 0.000 0.246 17 G HA3 0.242 4.202 3.960 -0.000 0.000 0.246 17 G C 0.615 175.507 174.900 -0.013 0.000 1.289 17 G CA -0.143 44.955 45.100 -0.003 0.000 0.869 17 G HN 0.868 nan 8.290 nan 0.000 0.543 18 K N 1.753 122.142 120.400 -0.019 0.000 2.173 18 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 18 K C 1.796 178.359 176.600 -0.062 0.000 1.046 18 K CA 1.377 57.639 56.287 -0.043 0.000 0.929 18 K CB 0.046 32.523 32.500 -0.038 0.000 0.720 18 K HN 0.452 nan 8.250 nan 0.000 0.453 19 N N 0.653 119.329 118.700 -0.039 0.000 2.550 19 N HA -0.068 4.672 4.740 -0.000 0.000 0.186 19 N C 1.199 176.693 175.510 -0.026 0.000 1.110 19 N CA 0.720 53.749 53.050 -0.036 0.000 0.912 19 N CB 0.195 38.669 38.487 -0.021 0.000 0.968 19 N HN 0.277 nan 8.380 nan 0.000 0.448 20 R N 0.312 120.801 120.500 -0.020 0.000 2.282 20 R HA 0.096 4.436 4.340 -0.000 0.000 0.195 20 R C 0.715 177.026 176.300 0.019 0.000 0.909 20 R CA -0.090 56.011 56.100 0.003 0.000 1.039 20 R CB 0.479 30.783 30.300 0.007 0.000 1.015 20 R HN 0.001 nan 8.270 nan 0.000 0.513 21 V N -0.503 119.396 119.914 -0.025 0.000 2.740 21 V HA 0.143 4.263 4.120 -0.000 0.000 0.303 21 V C -0.788 175.284 176.094 -0.036 0.000 1.054 21 V CA -0.557 61.730 62.300 -0.022 0.000 1.106 21 V CB 0.733 32.493 31.823 -0.105 0.000 0.957 21 V HN 0.292 nan 8.190 nan 0.000 0.486 22 W N 6.506 127.741 121.300 -0.107 0.000 2.656 22 W HA 0.729 5.389 4.660 0.000 0.000 0.327 22 W C -1.646 174.969 176.519 0.159 0.000 1.041 22 W CA -1.325 55.987 57.345 -0.055 0.000 1.229 22 W CB 1.813 31.276 29.460 0.006 0.000 1.397 22 W HN 0.529 nan 8.180 nan 0.000 0.479 23 F N 5.990 125.542 119.950 -0.664 0.000 2.388 23 F HA 0.192 4.719 4.527 -0.000 0.000 0.358 23 F C 0.736 175.743 175.800 -1.321 0.000 1.122 23 F CA -1.771 55.800 58.000 -0.715 0.000 1.056 23 F CB 0.589 39.363 39.000 -0.377 0.000 1.155 23 F HN 0.342 nan 8.300 nan 0.000 0.461 24 N N 5.951 123.931 118.700 -1.199 0.000 2.332 24 N HA -0.059 4.681 4.740 -0.000 0.000 0.274 24 N C -1.714 173.520 175.510 -0.459 0.000 1.351 24 N CA -0.611 51.818 53.050 -1.036 0.000 0.875 24 N CB 1.002 39.302 38.487 -0.311 0.000 1.140 24 N HN 0.230 nan 8.380 nan 0.000 0.489 25 P HA -0.139 nan 4.420 nan 0.000 0.218 25 P C 0.331 177.585 177.300 -0.076 0.000 1.146 25 P CA 1.388 64.409 63.100 -0.133 0.000 0.820 25 P CB 0.267 31.951 31.700 -0.027 0.000 0.778 26 E N -1.104 119.064 120.200 -0.053 0.000 2.435 26 E HA 0.016 4.366 4.350 -0.000 0.000 0.195 26 E C 1.071 177.641 176.600 -0.050 0.000 1.029 26 E CA 0.319 56.702 56.400 -0.028 0.000 0.865 26 E CB -0.017 29.688 29.700 0.009 0.000 0.833 26 E HN 0.294 nan 8.360 nan 0.000 0.510 27 R N 0.641 121.087 120.500 -0.090 0.000 2.700 27 R HA 0.173 4.513 4.340 -0.000 0.000 0.377 27 R C 1.125 177.342 176.300 -0.138 0.000 1.130 27 R CA -0.092 55.948 56.100 -0.101 0.000 1.055 27 R CB 0.359 30.599 30.300 -0.100 0.000 1.387 27 R HN 0.154 nan 8.270 nan 0.000 0.580 28 Q N 0.340 120.067 119.800 -0.121 0.000 2.014 28 Q HA -0.154 4.186 4.340 -0.000 0.000 0.207 28 Q C 2.157 178.087 176.000 -0.116 0.000 0.993 28 Q CA 1.950 57.679 55.803 -0.124 0.000 0.850 28 Q CB -0.239 28.454 28.738 -0.075 0.000 0.916 28 Q HN 0.504 nan 8.270 nan 0.000 0.417 29 G N 1.485 110.236 108.800 -0.082 0.000 2.505 29 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 29 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 29 G C 0.980 175.831 174.900 -0.081 0.000 1.145 29 G CA 1.417 46.476 45.100 -0.069 0.000 0.761 29 G HN 0.303 nan 8.290 nan 0.000 0.571 30 D N 0.446 120.789 120.400 -0.094 0.000 2.123 30 D HA -0.021 4.619 4.640 -0.000 0.000 0.200 30 D C 2.587 178.804 176.300 -0.137 0.000 0.976 30 D CA 0.470 54.412 54.000 -0.097 0.000 0.831 30 D CB -0.049 40.699 40.800 -0.088 0.000 0.974 30 D HN 0.392 nan 8.370 nan 0.000 0.469 31 I N 1.468 121.917 120.570 -0.201 0.000 2.493 31 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 31 I C 2.554 178.535 176.117 -0.227 0.000 1.160 31 I CA 0.465 61.584 61.300 -0.302 0.000 1.445 31 I CB -0.191 37.480 38.000 -0.549 0.000 1.086 31 I HN -0.109 nan 8.210 nan 0.000 0.433 32 A N 0.657 123.382 122.820 -0.158 0.000 1.902 32 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 32 A C 1.918 179.454 177.584 -0.080 0.000 1.181 32 A CA 1.889 53.866 52.037 -0.101 0.000 0.623 32 A CB -0.490 18.466 19.000 -0.072 0.000 0.818 32 A HN 0.338 nan 8.150 nan 0.000 0.443 33 D N 0.243 120.596 120.400 -0.079 0.000 2.312 33 D HA 0.105 4.745 4.640 -0.000 0.000 0.211 33 D C 0.958 177.221 176.300 -0.062 0.000 0.964 33 D CA 0.934 54.898 54.000 -0.060 0.000 0.877 33 D CB -0.332 40.436 40.800 -0.053 0.000 0.924 33 D HN 0.408 nan 8.370 nan 0.000 0.515 34 A N 1.148 123.916 122.820 -0.086 0.000 2.476 34 A HA 0.099 4.419 4.320 -0.000 0.000 0.275 34 A C 1.083 178.635 177.584 -0.054 0.000 1.133 34 A CA 0.060 52.050 52.037 -0.079 0.000 0.797 34 A CB -0.019 18.908 19.000 -0.121 0.000 1.081 34 A HN 0.022 nan 8.150 nan 0.000 0.510 35 I N 1.744 122.293 120.570 -0.036 0.000 3.718 35 I HA 0.029 4.199 4.170 -0.000 0.000 0.297 35 I C 1.549 177.658 176.117 -0.013 0.000 1.220 35 I CA 1.493 62.780 61.300 -0.022 0.000 1.381 35 I CB -0.641 37.349 38.000 -0.018 0.000 1.238 35 I HN 0.702 nan 8.210 nan 0.000 0.448 36 T N -1.744 112.802 114.554 -0.014 0.000 2.944 36 T HA 0.380 4.730 4.350 -0.000 0.000 0.284 36 T C 1.143 175.841 174.700 -0.004 0.000 1.010 36 T CA -0.507 61.590 62.100 -0.006 0.000 1.025 36 T CB 2.080 70.944 68.868 -0.006 0.000 1.079 36 T HN 0.007 nan 8.240 nan 0.000 0.516 37 R N 0.038 120.540 120.500 0.003 0.000 2.127 37 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 37 R C 2.283 178.586 176.300 0.006 0.000 1.134 37 R CA 1.584 57.690 56.100 0.009 0.000 0.975 37 R CB -0.304 30.003 30.300 0.012 0.000 0.865 37 R HN 0.787 nan 8.270 nan 0.000 0.447 38 E N 0.982 121.183 120.200 0.001 0.000 2.077 38 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 38 E C 1.246 177.843 176.600 -0.006 0.000 0.989 38 E CA 1.598 57.998 56.400 -0.000 0.000 0.800 38 E CB -0.079 29.620 29.700 -0.002 0.000 0.746 38 E HN 0.198 nan 8.360 nan 0.000 0.452 39 D N -0.427 119.966 120.400 -0.013 0.000 2.182 39 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 39 D C 1.957 178.239 176.300 -0.030 0.000 0.986 39 D CA 0.999 54.985 54.000 -0.024 0.000 0.847 39 D CB -0.113 40.667 40.800 -0.033 0.000 0.942 39 D HN 0.144 nan 8.370 nan 0.000 0.467 40 V N 1.272 121.174 119.914 -0.019 0.000 2.283 40 V HA -0.192 3.928 4.120 -0.000 0.000 0.243 40 V C 2.473 178.570 176.094 0.005 0.000 1.039 40 V CA 1.385 63.677 62.300 -0.013 0.000 1.016 40 V CB -0.338 31.494 31.823 0.013 0.000 0.650 40 V HN 0.123 nan 8.190 nan 0.000 0.449 41 R N -0.023 120.485 120.500 0.012 0.000 2.105 41 R HA -0.240 4.100 4.340 -0.000 0.000 0.239 41 R C 2.304 178.612 176.300 0.014 0.000 1.135 41 R CA 1.843 57.955 56.100 0.019 0.000 0.967 41 R CB -0.362 29.948 30.300 0.016 0.000 0.861 41 R HN 0.639 nan 8.270 nan 0.000 0.442 42 E N 1.152 121.354 120.200 0.003 0.000 2.072 42 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 42 E C 1.944 178.544 176.600 -0.001 0.000 0.985 42 E CA 0.855 57.255 56.400 -0.000 0.000 0.801 42 E CB 0.034 29.728 29.700 -0.009 0.000 0.750 42 E HN 0.281 nan 8.360 nan 0.000 0.452 43 L N 0.261 121.476 121.223 -0.012 0.000 2.201 43 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 43 L C 2.360 179.242 176.870 0.020 0.000 1.105 43 L CA 0.246 55.075 54.840 -0.018 0.000 0.775 43 L CB -0.085 41.933 42.059 -0.069 0.000 0.913 43 L HN 0.100 nan 8.230 nan 0.000 0.440 44 V N -0.227 119.708 119.914 0.035 0.000 2.307 44 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 44 V C 2.045 178.174 176.094 0.057 0.000 1.045 44 V CA 1.907 64.245 62.300 0.064 0.000 1.024 44 V CB -0.463 31.397 31.823 0.061 0.000 0.651 44 V HN 0.451 nan 8.190 nan 0.000 0.449 45 D N 0.010 120.433 120.400 0.038 0.000 2.178 45 D HA -0.161 4.479 4.640 -0.000 0.000 0.201 45 D C 1.955 178.276 176.300 0.034 0.000 0.980 45 D CA 1.041 55.061 54.000 0.032 0.000 0.842 45 D CB -0.212 40.601 40.800 0.022 0.000 0.948 45 D HN 0.558 nan 8.370 nan 0.000 0.472 46 E N -0.072 120.147 120.200 0.033 0.000 2.511 46 E HA 0.135 4.485 4.350 -0.000 0.000 0.196 46 E C 1.182 177.817 176.600 0.059 0.000 1.066 46 E CA 0.209 56.629 56.400 0.034 0.000 0.871 46 E CB 0.034 29.745 29.700 0.018 0.000 0.863 46 E HN 0.267 nan 8.360 nan 0.000 0.520 47 G N 1.054 109.900 108.800 0.077 0.000 2.187 47 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.261 47 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.261 47 G C 0.988 176.005 174.900 0.194 0.000 1.000 47 G CA 0.505 45.678 45.100 0.122 0.000 0.718 47 G HN 0.451 nan 8.290 nan 0.000 0.519 48 A N -0.987 121.912 122.820 0.132 0.000 2.016 48 A HA 0.553 4.873 4.320 -0.000 0.000 0.217 48 A C 1.136 178.794 177.584 0.124 0.000 1.162 48 A CA 1.129 53.225 52.037 0.099 0.000 0.662 48 A CB 0.159 19.151 19.000 -0.014 0.000 0.812 48 A HN 0.738 nan 8.150 nan 0.000 0.450 49 I N 0.022 120.700 120.570 0.181 0.000 2.436 49 I HA 0.348 4.518 4.170 -0.000 0.000 0.289 49 I C -0.654 175.662 176.117 0.331 0.000 1.010 49 I CA -0.345 61.127 61.300 0.286 0.000 1.098 49 I CB 1.799 39.922 38.000 0.205 0.000 1.266 49 I HN 0.307 nan 8.210 nan 0.000 0.434 50 Q N 3.860 123.926 119.800 0.444 0.000 2.553 50 Q HA 0.778 5.118 4.340 -0.000 0.000 0.293 50 Q C -1.212 174.928 176.000 0.232 0.000 1.038 50 Q CA -1.065 54.918 55.803 0.300 0.000 0.777 50 Q CB 2.838 31.731 28.738 0.258 0.000 1.487 50 Q HN 0.717 nan 8.270 nan 0.000 0.426 51 A N 1.395 124.288 122.820 0.122 0.000 2.287 51 A HA 0.518 4.838 4.320 -0.000 0.000 0.317 51 A C -0.762 176.840 177.584 0.031 0.000 1.220 51 A CA -0.493 51.590 52.037 0.077 0.000 0.835 51 A CB 0.651 19.683 19.000 0.053 0.000 1.180 51 A HN 0.544 nan 8.150 nan 0.000 0.500 52 K N 1.461 121.876 120.400 0.024 0.000 2.276 52 K HA 0.182 4.502 4.320 -0.000 0.000 0.259 52 K C -0.410 176.179 176.600 -0.018 0.000 1.001 52 K CA 0.178 56.453 56.287 -0.021 0.000 0.927 52 K CB 0.379 32.872 32.500 -0.012 0.000 0.969 52 K HN 0.704 nan 8.250 nan 0.000 0.490 53 D N 2.149 122.530 120.400 -0.032 0.000 2.264 53 D HA 0.064 4.704 4.640 -0.000 0.000 0.249 53 D C -0.449 175.841 176.300 -0.017 0.000 1.070 53 D CA -0.188 53.799 54.000 -0.023 0.000 0.912 53 D CB 1.053 41.836 40.800 -0.029 0.000 1.193 53 D HN 0.366 nan 8.370 nan 0.000 0.427 54 K N 0.681 121.074 120.400 -0.011 0.000 2.227 54 K HA 0.302 4.622 4.320 -0.000 0.000 0.280 54 K C 0.254 176.849 176.600 -0.009 0.000 1.041 54 K CA -0.856 55.427 56.287 -0.008 0.000 0.905 54 K CB 1.545 34.042 32.500 -0.004 0.000 1.068 54 K HN 0.271 nan 8.250 nan 0.000 0.470 55 K N 0.976 121.371 120.400 -0.009 0.000 2.118 55 K HA 0.431 4.751 4.320 -0.000 0.000 0.240 55 K C -0.218 176.379 176.600 -0.006 0.000 1.035 55 K CA -0.704 55.578 56.287 -0.009 0.000 0.899 55 K CB 0.852 33.346 32.500 -0.008 0.000 1.085 55 K HN 0.725 nan 8.250 nan 0.000 0.498 56 G N 0.636 109.432 108.800 -0.006 0.000 2.667 56 G HA2 0.242 4.202 3.960 -0.000 0.000 0.298 56 G HA3 0.242 4.202 3.960 -0.000 0.000 0.298 56 G C -1.424 173.474 174.900 -0.004 0.000 1.377 56 G CA -1.018 44.080 45.100 -0.004 0.000 0.964 56 G HN 0.567 nan 8.290 nan 0.000 0.493 57 N N 0.492 119.190 118.700 -0.002 0.000 2.492 57 N HA 0.232 4.972 4.740 -0.000 0.000 0.260 57 N C 0.382 175.891 175.510 -0.002 0.000 1.215 57 N CA 0.139 53.188 53.050 -0.002 0.000 0.923 57 N CB 1.124 39.611 38.487 -0.000 0.000 1.092 57 N HN 0.320 nan 8.380 nan 0.000 0.448 58 S N 1.481 117.180 115.700 -0.002 0.000 2.528 58 S HA 0.179 4.649 4.470 -0.000 0.000 0.277 58 S C 1.242 175.842 174.600 -0.000 0.000 1.297 58 S CA -0.420 57.779 58.200 -0.002 0.000 1.052 58 S CB 0.880 64.078 63.200 -0.002 0.000 0.917 58 S HN 0.380 nan 8.310 nan 0.000 0.492 59 R N 1.981 122.481 120.500 0.000 0.000 2.388 59 R HA 0.116 4.456 4.340 -0.000 0.000 0.247 59 R C 2.097 178.398 176.300 0.002 0.000 0.931 59 R CA 0.017 56.118 56.100 0.002 0.000 1.082 59 R CB -0.107 30.194 30.300 0.002 0.000 1.135 59 R HN 0.807 nan 8.270 nan 0.000 0.525 60 G N 1.638 110.438 108.800 0.001 0.000 2.514 60 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 60 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 60 G C 1.364 176.265 174.900 0.002 0.000 1.198 60 G CA 0.494 45.595 45.100 0.000 0.000 0.780 60 G HN 0.274 nan 8.290 nan 0.000 0.565 61 R N 0.629 121.130 120.500 0.003 0.000 2.159 61 R HA 0.036 4.376 4.340 -0.000 0.000 0.237 61 R C 2.902 179.207 176.300 0.008 0.000 1.131 61 R CA 0.977 57.080 56.100 0.005 0.000 0.982 61 R CB -0.318 29.985 30.300 0.004 0.000 0.868 61 R HN 0.382 nan 8.270 nan 0.000 0.453 62 A N 1.259 124.083 122.820 0.007 0.000 1.929 62 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 62 A C 2.056 179.647 177.584 0.011 0.000 1.176 62 A CA 0.907 52.950 52.037 0.009 0.000 0.628 62 A CB -0.213 18.791 19.000 0.008 0.000 0.816 62 A HN 0.189 nan 8.150 nan 0.000 0.444 63 R N -0.173 120.331 120.500 0.008 0.000 2.081 63 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 63 R C 2.127 178.433 176.300 0.010 0.000 1.131 63 R CA 1.454 57.559 56.100 0.008 0.000 0.960 63 R CB -0.297 30.005 30.300 0.004 0.000 0.856 63 R HN 0.640 nan 8.270 nan 0.000 0.436 64 E N 0.413 120.619 120.200 0.009 0.000 2.038 64 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 64 E C 2.119 178.733 176.600 0.023 0.000 1.000 64 E CA 1.055 57.462 56.400 0.011 0.000 0.803 64 E CB -0.138 29.567 29.700 0.009 0.000 0.750 64 E HN 0.236 nan 8.360 nan 0.000 0.448 65 R N 1.053 121.568 120.500 0.024 0.000 2.091 65 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 65 R C 2.294 178.617 176.300 0.038 0.000 1.136 65 R CA 1.774 57.894 56.100 0.034 0.000 0.959 65 R CB -0.071 30.245 30.300 0.027 0.000 0.856 65 R HN 0.210 nan 8.270 nan 0.000 0.437 66 Q N 0.087 119.904 119.800 0.028 0.000 2.096 66 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 66 Q C 2.059 178.081 176.000 0.036 0.000 0.982 66 Q CA 2.125 57.945 55.803 0.028 0.000 0.850 66 Q CB 0.051 28.800 28.738 0.019 0.000 0.901 66 Q HN 0.361 nan 8.270 nan 0.000 0.422 67 K N 0.351 120.771 120.400 0.033 0.000 1.985 67 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 67 K C 2.046 178.691 176.600 0.074 0.000 1.047 67 K CA 1.035 57.344 56.287 0.037 0.000 0.932 67 K CB -0.037 32.470 32.500 0.011 0.000 0.716 67 K HN -0.009 nan 8.250 nan 0.000 0.439 68 K N 0.970 121.424 120.400 0.090 0.000 2.089 68 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 68 K C 2.130 178.822 176.600 0.152 0.000 1.048 68 K CA 1.534 57.921 56.287 0.167 0.000 0.926 68 K CB -0.257 32.339 32.500 0.160 0.000 0.714 68 K HN 0.216 nan 8.250 nan 0.000 0.448 69 R N -0.014 120.542 120.500 0.094 0.000 2.119 69 R HA 0.033 4.373 4.340 -0.000 0.000 0.222 69 R C 2.289 178.607 176.300 0.031 0.000 1.088 69 R CA 0.871 57.007 56.100 0.060 0.000 0.984 69 R CB -0.173 30.154 30.300 0.046 0.000 0.884 69 R HN 0.168 nan 8.270 nan 0.000 0.447 70 A N -0.013 122.835 122.820 0.045 0.000 2.014 70 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 70 A C 1.634 179.241 177.584 0.038 0.000 1.163 70 A CA 0.745 52.802 52.037 0.034 0.000 0.652 70 A CB -0.344 18.681 19.000 0.041 0.000 0.808 70 A HN 0.400 nan 8.150 nan 0.000 0.449 71 Y N -0.038 120.196 120.300 -0.110 0.000 2.529 71 Y HA 0.308 4.858 4.550 -0.000 0.000 0.290 71 Y C 1.535 177.242 175.900 -0.320 0.000 1.177 71 Y CA 0.388 58.372 58.100 -0.193 0.000 1.305 71 Y CB -0.055 38.281 38.460 -0.206 0.000 1.047 71 Y HN 0.439 nan 8.280 nan 0.000 0.522 72 G N -0.577 108.073 108.800 -0.251 0.000 2.176 72 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.232 72 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.232 72 G C -0.051 174.761 174.900 -0.147 0.000 0.986 72 G CA 0.137 45.079 45.100 -0.263 0.000 0.643 72 G HN 0.433 nan 8.290 nan 0.000 0.522 73 H N 0.012 119.109 119.070 0.046 0.000 2.517 73 H HA 0.581 5.137 4.556 -0.000 0.000 0.346 73 H C 1.099 176.452 175.328 0.041 0.000 1.222 73 H CA 0.341 56.422 56.048 0.055 0.000 1.314 73 H CB 0.548 30.375 29.762 0.109 0.000 1.609 73 H HN 0.413 nan 8.280 nan 0.000 0.571 74 Q N 0.231 120.136 119.800 0.175 0.000 2.460 74 Q HA -0.188 4.152 4.340 -0.000 0.000 0.311 74 Q C -0.448 175.591 176.000 0.066 0.000 1.396 74 Q CA 0.604 56.462 55.803 0.092 0.000 0.838 74 Q CB -1.070 27.718 28.738 0.084 0.000 1.140 74 Q HN 0.587 nan 8.270 nan 0.000 0.415 75 K N -0.739 119.696 120.400 0.059 0.000 2.972 75 K HA 0.192 4.512 4.320 -0.000 0.000 0.187 75 K C 0.427 177.045 176.600 0.030 0.000 1.122 75 K CA 0.200 56.509 56.287 0.038 0.000 1.080 75 K CB 1.125 33.644 32.500 0.031 0.000 0.720 75 K HN 0.313 nan 8.250 nan 0.000 0.429 76 G N 0.129 108.947 108.800 0.030 0.000 2.616 76 G HA2 0.307 4.267 3.960 -0.000 0.000 0.268 76 G HA3 0.307 4.267 3.960 -0.000 0.000 0.268 76 G C 1.114 176.023 174.900 0.016 0.000 1.213 76 G CA 0.081 45.194 45.100 0.022 0.000 0.926 76 G HN 0.157 nan 8.290 nan 0.000 0.523 77 A N -0.294 122.533 122.820 0.012 0.000 1.986 77 A HA -0.007 4.313 4.320 -0.000 0.000 0.220 77 A C 2.441 180.030 177.584 0.009 0.000 1.171 77 A CA 2.291 54.334 52.037 0.009 0.000 0.640 77 A CB -0.761 18.243 19.000 0.007 0.000 0.811 77 A HN 1.147 nan 8.150 nan 0.000 0.451 78 G N -1.885 106.920 108.800 0.009 0.000 2.848 78 G HA2 0.148 4.108 3.960 -0.000 0.000 0.208 78 G HA3 0.148 4.108 3.960 -0.000 0.000 0.208 78 G C 1.263 176.169 174.900 0.010 0.000 1.152 78 G CA 0.996 46.101 45.100 0.008 0.000 0.789 78 G HN 0.484 nan 8.290 nan 0.000 0.531 79 S N -0.608 115.099 115.700 0.013 0.000 2.512 79 S HA 0.227 4.697 4.470 -0.000 0.000 0.216 79 S C 1.017 175.625 174.600 0.013 0.000 1.006 79 S CA -0.496 57.713 58.200 0.014 0.000 0.915 79 S CB 0.579 63.791 63.200 0.020 0.000 0.824 79 S HN 0.316 nan 8.310 nan 0.000 0.497 80 R N 1.135 121.642 120.500 0.011 0.000 2.441 80 R HA 0.391 4.731 4.340 -0.000 0.000 0.284 80 R C 0.522 176.827 176.300 0.008 0.000 1.070 80 R CA -0.116 55.990 56.100 0.010 0.000 1.047 80 R CB 0.624 30.929 30.300 0.009 0.000 1.016 80 R HN -0.096 nan 8.270 nan 0.000 0.477 81 K N 0.654 121.059 120.400 0.007 0.000 2.443 81 K HA 0.192 4.512 4.320 -0.000 0.000 0.200 81 K C 0.538 177.141 176.600 0.005 0.000 1.278 81 K CA 0.428 56.718 56.287 0.006 0.000 0.925 81 K CB 0.733 33.236 32.500 0.006 0.000 1.225 81 K HN 0.700 nan 8.250 nan 0.000 0.514 82 G N 0.897 109.700 108.800 0.006 0.000 2.507 82 G HA2 0.259 4.219 3.960 -0.000 0.000 0.271 82 G HA3 0.259 4.219 3.960 -0.000 0.000 0.271 82 G C -0.813 174.089 174.900 0.004 0.000 1.189 82 G CA -0.314 44.789 45.100 0.005 0.000 0.859 82 G HN 0.031 nan 8.290 nan 0.000 0.542 83 K N 0.358 120.760 120.400 0.003 0.000 2.319 83 K HA 0.394 4.714 4.320 -0.000 0.000 0.265 83 K C 1.486 178.088 176.600 0.004 0.000 1.000 83 K CA 0.594 56.882 56.287 0.003 0.000 0.943 83 K CB 0.827 33.328 32.500 0.001 0.000 0.950 83 K HN 0.405 nan 8.250 nan 0.000 0.485 84 A N 3.179 126.001 122.820 0.003 0.000 1.884 84 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 84 A C 2.034 179.622 177.584 0.006 0.000 1.197 84 A CA 2.377 54.416 52.037 0.004 0.000 0.637 84 A CB -1.613 17.389 19.000 0.004 0.000 0.827 84 A HN 0.896 nan 8.150 nan 0.000 0.450 85 G N -1.382 107.420 108.800 0.005 0.000 2.535 85 G HA2 0.088 4.048 3.960 -0.000 0.000 0.218 85 G HA3 0.088 4.048 3.960 -0.000 0.000 0.218 85 G C 1.437 176.342 174.900 0.007 0.000 1.122 85 G CA 1.339 46.443 45.100 0.006 0.000 0.769 85 G HN 0.872 nan 8.290 nan 0.000 0.549 86 A N 0.619 123.442 122.820 0.006 0.000 1.935 86 A HA 0.201 4.521 4.320 -0.000 0.000 0.214 86 A C 2.397 179.985 177.584 0.008 0.000 1.178 86 A CA 0.864 52.905 52.037 0.007 0.000 0.640 86 A CB -0.145 18.858 19.000 0.005 0.000 0.825 86 A HN 0.320 nan 8.150 nan 0.000 0.447 87 R N -1.086 119.419 120.500 0.008 0.000 2.148 87 R HA 0.039 4.379 4.340 -0.000 0.000 0.223 87 R C 0.720 177.026 176.300 0.010 0.000 1.088 87 R CA 1.063 57.168 56.100 0.008 0.000 0.985 87 R CB 0.067 30.372 30.300 0.008 0.000 0.880 87 R HN 0.596 nan 8.270 nan 0.000 0.451 88 Q N 0.736 120.543 119.800 0.011 0.000 2.309 88 Q HA 0.116 4.456 4.340 -0.000 0.000 0.254 88 Q C -1.482 174.530 176.000 0.019 0.000 0.938 88 Q CA -0.346 55.466 55.803 0.015 0.000 0.789 88 Q CB 1.382 30.129 28.738 0.015 0.000 1.313 88 Q HN 0.109 nan 8.270 nan 0.000 0.438 89 N N 2.450 121.163 118.700 0.022 0.000 2.406 89 N HA -0.063 4.677 4.740 -0.000 0.000 0.274 89 N C 1.136 176.671 175.510 0.041 0.000 1.249 89 N CA 0.515 53.581 53.050 0.027 0.000 0.951 89 N CB 0.724 39.227 38.487 0.027 0.000 1.241 89 N HN 0.769 nan 8.380 nan 0.000 0.485 90 S N 4.049 119.772 115.700 0.038 0.000 2.380 90 S HA -0.235 4.235 4.470 -0.000 0.000 0.229 90 S C 1.783 176.439 174.600 0.093 0.000 1.043 90 S CA 0.898 59.131 58.200 0.054 0.000 1.038 90 S CB -0.192 63.024 63.200 0.026 0.000 0.872 90 S HN 0.597 nan 8.310 nan 0.000 0.456 91 K N 1.164 121.609 120.400 0.074 0.000 2.057 91 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 91 K C 2.320 179.024 176.600 0.173 0.000 1.049 91 K CA 1.808 58.163 56.287 0.114 0.000 0.931 91 K CB -0.452 32.086 32.500 0.064 0.000 0.714 91 K HN 0.690 nan 8.250 nan 0.000 0.440 92 E N 0.428 120.690 120.200 0.105 0.000 2.110 92 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 92 E C 1.567 178.212 176.600 0.075 0.000 0.988 92 E CA 1.617 58.064 56.400 0.079 0.000 0.804 92 E CB -0.045 29.683 29.700 0.048 0.000 0.745 92 E HN 0.288 nan 8.360 nan 0.000 0.458 93 D N -0.324 120.129 120.400 0.088 0.000 2.144 93 D HA -0.181 4.459 4.640 -0.000 0.000 0.200 93 D C 1.570 177.930 176.300 0.100 0.000 0.978 93 D CA 1.110 55.154 54.000 0.074 0.000 0.833 93 D CB -0.251 40.594 40.800 0.075 0.000 0.961 93 D HN 0.415 nan 8.370 nan 0.000 0.470 94 W N 1.491 122.782 121.300 -0.016 0.000 2.467 94 W HA -0.045 4.615 4.660 -0.000 0.000 0.275 94 W C 1.200 177.706 176.519 -0.021 0.000 1.239 94 W CA 0.809 58.141 57.345 -0.021 0.000 1.266 94 W CB -0.048 29.396 29.460 -0.027 0.000 1.112 94 W HN 0.052 nan 8.180 nan 0.000 0.576 95 E N 0.405 120.548 120.200 -0.095 0.000 2.107 95 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 95 E C 2.388 178.850 176.600 -0.230 0.000 0.982 95 E CA 1.468 57.744 56.400 -0.208 0.000 0.809 95 E CB -0.381 29.312 29.700 -0.011 0.000 0.756 95 E HN 0.053 nan 8.360 nan 0.000 0.459 96 S N 0.781 116.400 115.700 -0.135 0.000 2.354 96 S HA -0.182 4.288 4.470 -0.000 0.000 0.219 96 S C 1.980 176.481 174.600 -0.166 0.000 1.035 96 S CA 1.236 59.370 58.200 -0.110 0.000 1.037 96 S CB -0.036 63.131 63.200 -0.055 0.000 0.956 96 S HN 0.142 nan 8.310 nan 0.000 0.428 97 R N 0.169 120.556 120.500 -0.188 0.000 2.091 97 R HA -0.007 4.333 4.340 -0.000 0.000 0.238 97 R C 2.202 178.303 176.300 -0.331 0.000 1.136 97 R CA 1.443 57.420 56.100 -0.205 0.000 0.959 97 R CB -0.417 29.802 30.300 -0.136 0.000 0.856 97 R HN 0.390 nan 8.270 nan 0.000 0.437 98 I N 0.838 121.037 120.570 -0.618 0.000 2.761 98 I HA -0.133 4.037 4.170 -0.000 0.000 0.261 98 I C 1.923 177.798 176.117 -0.405 0.000 1.198 98 I CA 1.077 61.958 61.300 -0.698 0.000 1.482 98 I CB -0.292 36.887 38.000 -1.367 0.000 1.100 98 I HN 0.133 nan 8.210 nan 0.000 0.445 99 R N 0.116 120.430 120.500 -0.311 0.000 2.093 99 R HA -0.023 4.317 4.340 -0.000 0.000 0.224 99 R C 2.335 178.564 176.300 -0.117 0.000 1.101 99 R CA 1.273 57.269 56.100 -0.173 0.000 0.979 99 R CB -0.168 30.055 30.300 -0.128 0.000 0.877 99 R HN 0.319 nan 8.270 nan 0.000 0.441 100 A N 1.116 123.862 122.820 -0.123 0.000 1.858 100 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 100 A C 2.028 179.572 177.584 -0.066 0.000 1.190 100 A CA 1.370 53.360 52.037 -0.078 0.000 0.617 100 A CB -0.556 18.399 19.000 -0.075 0.000 0.827 100 A HN 0.316 nan 8.150 nan 0.000 0.443 101 Q N -0.873 118.871 119.800 -0.093 0.000 2.135 101 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 101 Q C 2.319 178.297 176.000 -0.037 0.000 0.981 101 Q CA 1.694 57.458 55.803 -0.064 0.000 0.856 101 Q CB -0.174 28.526 28.738 -0.063 0.000 0.902 101 Q HN 0.606 nan 8.270 nan 0.000 0.425 102 R N -0.634 119.828 120.500 -0.064 0.000 2.148 102 R HA -0.034 4.306 4.340 -0.000 0.000 0.223 102 R C 2.144 178.506 176.300 0.103 0.000 1.088 102 R CA 1.337 57.447 56.100 0.017 0.000 0.985 102 R CB 0.010 30.296 30.300 -0.024 0.000 0.880 102 R HN 0.175 nan 8.270 nan 0.000 0.451 103 T N 0.792 115.372 114.554 0.043 0.000 2.857 103 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 103 T C 1.590 176.322 174.700 0.054 0.000 1.048 103 T CA 1.092 63.221 62.100 0.049 0.000 1.139 103 T CB 0.001 68.877 68.868 0.013 0.000 0.874 103 T HN 0.044 nan 8.240 nan 0.000 0.455 104 K N 1.744 122.166 120.400 0.037 0.000 1.978 104 K HA 0.037 4.357 4.320 -0.000 0.000 0.214 104 K C 1.998 178.643 176.600 0.075 0.000 1.049 104 K CA 1.430 57.736 56.287 0.031 0.000 0.939 104 K CB -0.896 31.605 32.500 0.001 0.000 0.721 104 K HN 0.272 nan 8.250 nan 0.000 0.441 105 L N 0.346 121.647 121.223 0.129 0.000 2.261 105 L HA -0.139 4.201 4.340 -0.000 0.000 0.216 105 L C 2.684 179.742 176.870 0.314 0.000 1.114 105 L CA 1.280 56.275 54.840 0.258 0.000 0.777 105 L CB -0.434 41.825 42.059 0.333 0.000 0.910 105 L HN 0.272 nan 8.230 nan 0.000 0.440 106 R N 0.473 121.107 120.500 0.223 0.000 2.090 106 R HA -0.120 4.220 4.340 -0.000 0.000 0.228 106 R C 2.067 178.365 176.300 -0.003 0.000 1.110 106 R CA 1.093 57.251 56.100 0.097 0.000 0.973 106 R CB 0.111 30.471 30.300 0.101 0.000 0.869 106 R HN 0.458 nan 8.270 nan 0.000 0.440 107 E N 0.709 120.922 120.200 0.022 0.000 2.016 107 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 107 E C 2.133 178.726 176.600 -0.010 0.000 0.985 107 E CA 1.151 57.550 56.400 -0.002 0.000 0.802 107 E CB -0.236 29.468 29.700 0.005 0.000 0.762 107 E HN 0.284 nan 8.360 nan 0.000 0.448 108 L N 0.948 122.179 121.223 0.013 0.000 2.137 108 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 108 L C 2.815 179.680 176.870 -0.009 0.000 1.085 108 L CA 1.319 56.167 54.840 0.014 0.000 0.760 108 L CB -0.537 41.548 42.059 0.043 0.000 0.893 108 L HN 0.140 nan 8.230 nan 0.000 0.434 109 R N 0.174 120.644 120.500 -0.050 0.000 2.062 109 R HA -0.140 4.200 4.340 -0.000 0.000 0.229 109 R C 1.919 178.150 176.300 -0.116 0.000 1.128 109 R CA 1.719 57.740 56.100 -0.132 0.000 0.960 109 R CB -0.072 29.990 30.300 -0.397 0.000 0.855 109 R HN 0.369 nan 8.270 nan 0.000 0.432 110 D N 0.385 120.720 120.400 -0.109 0.000 2.117 110 D HA -0.214 4.426 4.640 -0.000 0.000 0.198 110 D C 1.647 177.917 176.300 -0.050 0.000 0.982 110 D CA 1.212 55.164 54.000 -0.080 0.000 0.828 110 D CB -0.329 40.430 40.800 -0.067 0.000 0.967 110 D HN 0.466 nan 8.370 nan 0.000 0.464 111 E N 0.396 120.573 120.200 -0.038 0.000 2.219 111 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 111 E C 1.318 177.905 176.600 -0.022 0.000 0.998 111 E CA 1.519 57.904 56.400 -0.025 0.000 0.818 111 E CB -0.021 29.669 29.700 -0.017 0.000 0.741 111 E HN 0.345 nan 8.360 nan 0.000 0.477 112 G N -1.053 107.732 108.800 -0.026 0.000 2.284 112 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.216 112 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.216 112 G C 1.127 176.022 174.900 -0.009 0.000 1.009 112 G CA 0.481 45.570 45.100 -0.020 0.000 0.625 112 G HN 0.320 nan 8.290 nan 0.000 0.501 113 T N 0.879 115.431 114.554 -0.004 0.000 2.802 113 T HA 0.055 4.405 4.350 -0.000 0.000 0.269 113 T C 0.958 175.668 174.700 0.017 0.000 1.062 113 T CA 1.475 63.578 62.100 0.004 0.000 1.133 113 T CB -0.037 68.835 68.868 0.006 0.000 0.852 113 T HN 0.454 nan 8.240 nan 0.000 0.485 114 L N 1.024 122.260 121.223 0.023 0.000 2.386 114 L HA 0.431 4.771 4.340 -0.000 0.000 0.271 114 L C 0.183 177.077 176.870 0.039 0.000 0.993 114 L CA -0.966 53.905 54.840 0.050 0.000 0.819 114 L CB 2.176 44.297 42.059 0.103 0.000 1.294 114 L HN 0.028 nan 8.230 nan 0.000 0.414 115 S N -0.156 115.575 115.700 0.052 0.000 2.617 115 S HA 0.173 4.643 4.470 -0.000 0.000 0.269 115 S C 1.255 175.901 174.600 0.077 0.000 1.292 115 S CA -0.090 58.135 58.200 0.042 0.000 1.010 115 S CB 1.612 64.835 63.200 0.038 0.000 0.944 115 S HN 0.778 nan 8.310 nan 0.000 0.536 116 S N 2.073 117.804 115.700 0.052 0.000 2.381 116 S HA -0.271 4.199 4.470 -0.000 0.000 0.230 116 S C 2.080 176.773 174.600 0.156 0.000 1.052 116 S CA 1.906 60.161 58.200 0.091 0.000 1.068 116 S CB -1.817 61.410 63.200 0.044 0.000 0.918 116 S HN 1.260 nan 8.310 nan 0.000 0.448 117 S N 2.360 118.120 115.700 0.101 0.000 2.370 117 S HA -0.245 4.225 4.470 -0.000 0.000 0.226 117 S C 2.114 176.781 174.600 0.112 0.000 1.033 117 S CA 1.281 59.537 58.200 0.092 0.000 1.011 117 S CB -0.914 62.324 63.200 0.063 0.000 0.852 117 S HN 0.769 nan 8.310 nan 0.000 0.457 118 Q N -0.086 119.787 119.800 0.123 0.000 2.050 118 Q HA -0.129 4.210 4.340 -0.000 0.000 0.202 118 Q C 2.086 178.191 176.000 0.176 0.000 0.980 118 Q CA 1.657 57.539 55.803 0.132 0.000 0.840 118 Q CB -0.588 28.218 28.738 0.114 0.000 0.898 118 Q HN 0.735 nan 8.270 nan 0.000 0.424 119 Y N 1.994 122.335 120.300 0.069 0.000 2.053 119 Y HA -0.339 4.211 4.550 -0.000 0.000 0.277 119 Y C 2.553 178.523 175.900 0.118 0.000 1.159 119 Y CA 2.123 60.273 58.100 0.085 0.000 1.125 119 Y CB -0.248 38.237 38.460 0.042 0.000 0.969 119 Y HN -0.087 nan 8.280 nan 0.000 0.492 120 R N 0.813 121.319 120.500 0.011 0.000 2.096 120 R HA -0.227 4.113 4.340 -0.000 0.000 0.240 120 R C 2.054 178.345 176.300 -0.015 0.000 1.139 120 R CA 2.287 58.331 56.100 -0.093 0.000 0.952 120 R CB -1.199 29.116 30.300 0.025 0.000 0.854 120 R HN 0.621 nan 8.270 nan 0.000 0.436 121 D N -0.900 119.531 120.400 0.052 0.000 2.104 121 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 121 D C 1.848 178.215 176.300 0.112 0.000 0.994 121 D CA 1.551 55.602 54.000 0.085 0.000 0.830 121 D CB -0.014 40.853 40.800 0.111 0.000 0.959 121 D HN 0.272 nan 8.370 nan 0.000 0.452 122 L N -0.670 120.632 121.223 0.132 0.000 2.093 122 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 122 L C 2.160 179.132 176.870 0.170 0.000 1.085 122 L CA 0.819 55.784 54.840 0.207 0.000 0.755 122 L CB -0.531 41.633 42.059 0.175 0.000 0.904 122 L HN 0.229 nan 8.230 nan 0.000 0.435 123 Y N 1.218 121.423 120.300 -0.158 0.000 2.128 123 Y HA -0.331 4.219 4.550 -0.000 0.000 0.284 123 Y C 2.354 178.194 175.900 -0.099 0.000 1.154 123 Y CA 1.954 59.920 58.100 -0.224 0.000 1.149 123 Y CB -0.089 38.052 38.460 -0.532 0.000 0.976 123 Y HN 0.238 nan 8.280 nan 0.000 0.505 124 D N 0.038 120.527 120.400 0.147 0.000 2.144 124 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 124 D C 1.916 178.186 176.300 -0.050 0.000 0.984 124 D CA 1.422 55.464 54.000 0.070 0.000 0.834 124 D CB -0.208 40.634 40.800 0.071 0.000 0.955 124 D HN 0.436 nan 8.370 nan 0.000 0.465 125 K N 0.517 120.870 120.400 -0.079 0.000 2.148 125 K HA 0.023 4.343 4.320 -0.000 0.000 0.204 125 K C 2.077 178.412 176.600 -0.441 0.000 1.050 125 K CA 0.826 56.949 56.287 -0.273 0.000 0.942 125 K CB 0.087 32.377 32.500 -0.349 0.000 0.724 125 K HN 0.012 nan 8.250 nan 0.000 0.446 126 A N 1.084 123.756 122.820 -0.247 0.000 1.872 126 A HA -0.043 4.277 4.320 -0.000 0.000 0.214 126 A C 2.379 179.897 177.584 -0.109 0.000 1.187 126 A CA 1.662 53.596 52.037 -0.170 0.000 0.614 126 A CB -1.024 17.977 19.000 0.001 0.000 0.826 126 A HN 0.389 nan 8.150 nan 0.000 0.442 127 G N -0.799 107.919 108.800 -0.138 0.000 2.498 127 G HA2 0.106 4.066 3.960 -0.000 0.000 0.219 127 G HA3 0.106 4.066 3.960 -0.000 0.000 0.219 127 G C 1.195 176.137 174.900 0.070 0.000 1.119 127 G CA 1.081 46.184 45.100 0.005 0.000 0.766 127 G HN 0.746 nan 8.290 nan 0.000 0.552 128 G N -0.716 108.055 108.800 -0.048 0.000 3.042 128 G HA2 0.389 4.349 3.960 -0.000 0.000 0.212 128 G HA3 0.389 4.349 3.960 -0.000 0.000 0.212 128 G C 1.160 175.999 174.900 -0.102 0.000 1.166 128 G CA 0.381 45.429 45.100 -0.086 0.000 0.767 128 G HN 1.258 nan 8.290 nan 0.000 0.546 129 G N 0.449 109.233 108.800 -0.027 0.000 2.176 129 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.252 129 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.252 129 G C 0.924 175.719 174.900 -0.175 0.000 1.024 129 G CA 0.508 45.614 45.100 0.009 0.000 0.755 129 G HN 0.399 nan 8.290 nan 0.000 0.507 130 E N -0.872 119.056 120.200 -0.453 0.000 2.208 130 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 130 E C 0.742 176.977 176.600 -0.608 0.000 0.988 130 E CA 0.757 56.757 56.400 -0.666 0.000 0.828 130 E CB 0.003 29.051 29.700 -1.086 0.000 0.763 130 E HN 0.675 nan 8.360 nan 0.000 0.478 131 F N 1.107 121.007 119.950 -0.084 0.000 2.426 131 F HA 0.223 4.750 4.527 -0.000 0.000 0.348 131 F C 1.239 177.023 175.800 -0.027 0.000 1.124 131 F CA -1.131 56.827 58.000 -0.071 0.000 1.008 131 F CB 1.304 40.248 39.000 -0.094 0.000 1.139 131 F HN -0.302 nan 8.300 nan 0.000 0.452 132 D N 1.129 121.621 120.400 0.153 0.000 2.087 132 D HA -0.119 4.521 4.640 -0.000 0.000 0.192 132 D C 1.153 177.502 176.300 0.080 0.000 0.993 132 D CA 1.691 55.749 54.000 0.096 0.000 0.828 132 D CB 0.039 40.882 40.800 0.072 0.000 0.968 132 D HN 0.533 nan 8.370 nan 0.000 0.448 133 S N -1.520 114.225 115.700 0.075 0.000 2.900 133 S HA 0.401 4.871 4.470 -0.000 0.000 0.320 133 S C 1.026 175.637 174.600 0.019 0.000 1.130 133 S CA -0.715 57.505 58.200 0.033 0.000 0.863 133 S CB 1.527 64.737 63.200 0.017 0.000 1.295 133 S HN -0.119 nan 8.310 nan 0.000 0.596 134 V N 1.132 121.038 119.914 -0.012 0.000 2.488 134 V HA 0.040 4.160 4.120 -0.000 0.000 0.246 134 V C 2.924 178.993 176.094 -0.043 0.000 1.046 134 V CA 2.044 64.322 62.300 -0.036 0.000 1.053 134 V CB -1.424 30.378 31.823 -0.035 0.000 0.679 134 V HN 0.936 nan 8.190 nan 0.000 0.458 135 A N 0.210 123.017 122.820 -0.021 0.000 1.865 135 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 135 A C 2.025 179.601 177.584 -0.014 0.000 1.191 135 A CA 2.295 54.322 52.037 -0.016 0.000 0.623 135 A CB -0.835 18.163 19.000 -0.004 0.000 0.826 135 A HN 0.560 nan 8.150 nan 0.000 0.444 136 D N -1.022 119.383 120.400 0.009 0.000 2.221 136 D HA -0.140 4.500 4.640 -0.000 0.000 0.204 136 D C 1.661 177.955 176.300 -0.010 0.000 0.982 136 D CA 1.187 55.211 54.000 0.041 0.000 0.857 136 D CB -0.100 40.754 40.800 0.090 0.000 0.934 136 D HN 0.319 nan 8.370 nan 0.000 0.475 137 L N 0.669 121.814 121.223 -0.131 0.000 2.049 137 L HA -0.002 4.338 4.340 -0.000 0.000 0.203 137 L C 1.878 178.605 176.870 -0.238 0.000 1.074 137 L CA 1.638 56.217 54.840 -0.435 0.000 0.749 137 L CB -0.710 41.083 42.059 -0.444 0.000 0.907 137 L HN 0.003 nan 8.230 nan 0.000 0.439 138 E N -0.319 119.804 120.200 -0.127 0.000 2.097 138 E HA -0.285 4.065 4.350 -0.000 0.000 0.196 138 E C 2.259 178.835 176.600 -0.041 0.000 1.000 138 E CA 1.538 57.895 56.400 -0.071 0.000 0.804 138 E CB -0.297 29.376 29.700 -0.046 0.000 0.740 138 E HN 0.486 nan 8.360 nan 0.000 0.454 139 R N 0.000 120.490 120.500 -0.017 0.000 2.083 139 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 139 R C 2.388 178.704 176.300 0.026 0.000 1.137 139 R CA 1.686 57.792 56.100 0.010 0.000 0.951 139 R CB -0.510 29.810 30.300 0.035 0.000 0.851 139 R HN 0.296 nan 8.270 nan 0.000 0.434 140 Y N 1.416 121.667 120.300 -0.082 0.000 2.224 140 Y HA -0.163 4.387 4.550 0.000 0.000 0.289 140 Y C 2.004 177.866 175.900 -0.063 0.000 1.146 140 Y CA 1.397 59.465 58.100 -0.052 0.000 1.182 140 Y CB -0.164 38.258 38.460 -0.064 0.000 0.983 140 Y HN -0.039 nan 8.280 nan 0.000 0.524 141 I N 0.157 120.706 120.570 -0.034 0.000 2.286 141 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 141 I C 0.638 176.684 176.117 -0.119 0.000 1.115 141 I CA 1.385 62.638 61.300 -0.079 0.000 1.392 141 I CB -0.490 37.492 38.000 -0.031 0.000 1.065 141 I HN 0.134 nan 8.210 nan 0.000 0.418 142 D N 2.601 122.946 120.400 -0.092 0.000 2.924 142 D HA 0.302 4.942 4.640 -0.000 0.000 0.239 142 D C 0.775 177.011 176.300 -0.108 0.000 1.198 142 D CA 0.661 54.614 54.000 -0.077 0.000 0.958 142 D CB -0.672 40.099 40.800 -0.048 0.000 1.169 142 D HN 0.354 nan 8.370 nan 0.000 0.438 143 A N 0.000 122.718 122.820 -0.170 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.919 52.037 -0.197 0.000 0.836 143 A CB 0.000 18.931 19.000 -0.114 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486