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 1vqm_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 0.000 174.701 174.700 0.001 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 2 D N 2.216 122.619 120.400 0.006 0.000 2.549 2 D HA 0.397 5.037 4.640 -0.000 0.000 0.251 2 D C 0.309 176.628 176.300 0.031 0.000 1.153 2 D CA -0.660 53.349 54.000 0.016 0.000 0.861 2 D CB 1.457 42.264 40.800 0.012 0.000 1.207 2 D HN 0.634 nan 8.370 nan 0.000 0.543 3 L N 2.669 123.930 121.223 0.063 0.000 2.769 3 L HA 0.065 4.405 4.340 -0.000 0.000 0.240 3 L C 2.108 179.072 176.870 0.157 0.000 1.163 3 L CA -0.135 54.779 54.840 0.123 0.000 0.962 3 L CB 0.131 42.319 42.059 0.215 0.000 1.258 3 L HN 0.263 nan 8.230 nan 0.000 0.513 4 S N 0.657 116.404 115.700 0.079 0.000 2.400 4 S HA -0.211 4.259 4.470 -0.000 0.000 0.232 4 S C 2.160 176.797 174.600 0.062 0.000 1.025 4 S CA 1.088 59.318 58.200 0.051 0.000 0.993 4 S CB -0.215 62.997 63.200 0.020 0.000 0.808 4 S HN 0.436 nan 8.310 nan 0.000 0.478 5 A N 1.657 124.515 122.820 0.063 0.000 1.872 5 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 5 A C 2.294 179.932 177.584 0.089 0.000 1.187 5 A CA 1.419 53.489 52.037 0.056 0.000 0.614 5 A CB -0.805 18.217 19.000 0.037 0.000 0.826 5 A HN 0.467 nan 8.150 nan 0.000 0.442 6 Q N 0.112 119.987 119.800 0.125 0.000 2.181 6 Q HA -0.123 4.217 4.340 -0.000 0.000 0.205 6 Q C 1.996 178.211 176.000 0.359 0.000 0.980 6 Q CA 1.482 57.391 55.803 0.176 0.000 0.862 6 Q CB -0.134 28.653 28.738 0.083 0.000 0.905 6 Q HN 0.418 nan 8.270 nan 0.000 0.429 7 K N 0.252 120.847 120.400 0.326 0.000 2.057 7 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 7 K C 1.986 178.625 176.600 0.065 0.000 1.049 7 K CA 1.225 57.568 56.287 0.093 0.000 0.931 7 K CB -0.238 32.194 32.500 -0.113 0.000 0.714 7 K HN 0.210 nan 8.250 nan 0.000 0.440 8 R N 0.868 121.406 120.500 0.063 0.000 2.092 8 R HA -0.034 4.306 4.340 -0.000 0.000 0.231 8 R C 2.329 178.662 176.300 0.055 0.000 1.119 8 R CA 0.878 57.002 56.100 0.041 0.000 0.970 8 R CB -0.103 30.215 30.300 0.031 0.000 0.864 8 R HN 0.093 nan 8.270 nan 0.000 0.440 9 L N 0.024 121.293 121.223 0.076 0.000 2.109 9 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 9 L C 2.697 179.619 176.870 0.085 0.000 1.086 9 L CA 0.995 55.876 54.840 0.068 0.000 0.760 9 L CB -0.492 41.603 42.059 0.060 0.000 0.910 9 L HN 0.270 nan 8.230 nan 0.000 0.437 10 A N 0.285 123.189 122.820 0.140 0.000 1.933 10 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 10 A C 2.522 180.170 177.584 0.107 0.000 1.175 10 A CA 1.665 53.804 52.037 0.170 0.000 0.628 10 A CB -0.586 18.627 19.000 0.355 0.000 0.814 10 A HN 0.386 nan 8.150 nan 0.000 0.444 11 A N -0.327 122.535 122.820 0.070 0.000 1.930 11 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 11 A C 1.825 179.431 177.584 0.037 0.000 1.175 11 A CA 2.063 54.122 52.037 0.038 0.000 0.627 11 A CB -0.552 18.456 19.000 0.014 0.000 0.815 11 A HN 0.560 nan 8.150 nan 0.000 0.443 12 D N -1.077 119.347 120.400 0.040 0.000 2.137 12 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 12 D C 1.784 178.105 176.300 0.035 0.000 0.970 12 D CA 1.271 55.290 54.000 0.032 0.000 0.837 12 D CB -0.025 40.793 40.800 0.029 0.000 0.981 12 D HN 0.109 nan 8.370 nan 0.000 0.475 13 V N 0.049 119.989 119.914 0.044 0.000 2.626 13 V HA -0.062 4.058 4.120 -0.000 0.000 0.252 13 V C 1.780 177.900 176.094 0.044 0.000 1.067 13 V CA 1.304 63.630 62.300 0.042 0.000 1.081 13 V CB -0.242 31.610 31.823 0.048 0.000 0.686 13 V HN 0.292 nan 8.190 nan 0.000 0.468 14 L N -0.129 121.125 121.223 0.052 0.000 2.567 14 L HA 0.263 4.603 4.340 -0.000 0.000 0.225 14 L C 1.039 177.931 176.870 0.037 0.000 1.119 14 L CA 0.816 55.686 54.840 0.050 0.000 0.871 14 L CB -0.160 41.939 42.059 0.067 0.000 1.036 14 L HN 0.403 nan 8.230 nan 0.000 0.459 15 D N 1.413 121.832 120.400 0.031 0.000 2.746 15 D HA -0.161 4.479 4.640 -0.000 0.000 0.241 15 D C -0.916 175.396 176.300 0.021 0.000 1.140 15 D CA 0.230 54.243 54.000 0.023 0.000 0.707 15 D CB -0.435 40.377 40.800 0.020 0.000 1.034 15 D HN 0.047 nan 8.370 nan 0.000 0.423 16 V N -0.505 119.422 119.914 0.021 0.000 3.206 16 V HA 0.706 4.826 4.120 -0.000 0.000 0.305 16 V C 1.064 177.164 176.094 0.010 0.000 1.257 16 V CA -0.556 61.754 62.300 0.017 0.000 1.057 16 V CB 1.900 33.736 31.823 0.022 0.000 1.075 16 V HN 0.302 nan 8.190 nan 0.000 0.443 17 G N 0.084 108.887 108.800 0.004 0.000 2.432 17 G HA2 0.332 4.292 3.960 -0.000 0.000 0.257 17 G HA3 0.332 4.292 3.960 -0.000 0.000 0.257 17 G C 0.517 175.409 174.900 -0.014 0.000 1.238 17 G CA -0.249 44.849 45.100 -0.003 0.000 0.838 17 G HN 0.822 nan 8.290 nan 0.000 0.547 18 K N 1.417 121.803 120.400 -0.023 0.000 2.127 18 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 18 K C 1.952 178.512 176.600 -0.067 0.000 1.047 18 K CA 1.490 57.747 56.287 -0.050 0.000 0.927 18 K CB 0.010 32.480 32.500 -0.050 0.000 0.716 18 K HN 0.461 nan 8.250 nan 0.000 0.450 19 N N 0.710 119.385 118.700 -0.042 0.000 2.519 19 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 19 N C 1.181 176.676 175.510 -0.025 0.000 1.062 19 N CA 0.864 53.891 53.050 -0.038 0.000 0.910 19 N CB 0.088 38.562 38.487 -0.022 0.000 0.958 19 N HN 0.258 nan 8.380 nan 0.000 0.445 20 R N 0.363 120.853 120.500 -0.017 0.000 2.362 20 R HA 0.115 4.455 4.340 -0.000 0.000 0.227 20 R C 0.460 176.775 176.300 0.026 0.000 0.905 20 R CA -0.130 55.974 56.100 0.008 0.000 1.067 20 R CB 0.708 31.015 30.300 0.012 0.000 1.078 20 R HN -0.027 nan 8.270 nan 0.000 0.516 21 V N -0.374 119.527 119.914 -0.021 0.000 2.583 21 V HA 0.284 4.404 4.120 -0.000 0.000 0.287 21 V C -1.059 175.022 176.094 -0.022 0.000 1.051 21 V CA -0.679 61.615 62.300 -0.010 0.000 1.010 21 V CB 1.041 32.814 31.823 -0.084 0.000 0.988 21 V HN 0.297 nan 8.190 nan 0.000 0.478 22 W N 7.057 128.315 121.300 -0.070 0.000 2.587 22 W HA 0.721 5.381 4.660 0.000 0.000 0.324 22 W C -1.653 174.988 176.519 0.203 0.000 1.040 22 W CA -1.160 56.176 57.345 -0.015 0.000 1.222 22 W CB 1.752 31.227 29.460 0.026 0.000 1.381 22 W HN 0.517 nan 8.180 nan 0.000 0.483 23 F N 5.902 125.460 119.950 -0.653 0.000 2.426 23 F HA 0.202 4.729 4.527 -0.000 0.000 0.348 23 F C 0.602 175.646 175.800 -1.260 0.000 1.124 23 F CA -1.824 55.777 58.000 -0.664 0.000 1.008 23 F CB 0.881 39.665 39.000 -0.360 0.000 1.139 23 F HN 0.334 nan 8.300 nan 0.000 0.452 24 N N 5.670 123.770 118.700 -1.000 0.000 2.411 24 N HA 0.003 4.743 4.740 -0.000 0.000 0.265 24 N C -1.786 173.489 175.510 -0.392 0.000 1.266 24 N CA -0.876 51.657 53.050 -0.861 0.000 0.889 24 N CB 1.253 39.626 38.487 -0.190 0.000 1.069 24 N HN 0.216 nan 8.380 nan 0.000 0.476 25 P HA -0.129 nan 4.420 nan 0.000 0.216 25 P C 0.214 177.469 177.300 -0.074 0.000 1.150 25 P CA 1.415 64.435 63.100 -0.132 0.000 0.843 25 P CB 0.233 31.900 31.700 -0.054 0.000 0.787 26 E N -1.049 119.124 120.200 -0.045 0.000 2.511 26 E HA 0.010 4.360 4.350 -0.000 0.000 0.196 26 E C 0.728 177.305 176.600 -0.038 0.000 1.066 26 E CA 0.220 56.607 56.400 -0.022 0.000 0.871 26 E CB -0.071 29.637 29.700 0.012 0.000 0.863 26 E HN 0.282 nan 8.360 nan 0.000 0.520 27 R N 0.201 120.657 120.500 -0.074 0.000 2.698 27 R HA 0.153 4.493 4.340 -0.000 0.000 0.422 27 R C 0.824 177.052 176.300 -0.120 0.000 1.073 27 R CA -0.039 56.010 56.100 -0.086 0.000 1.054 27 R CB 0.419 30.669 30.300 -0.084 0.000 1.373 27 R HN 0.124 nan 8.270 nan 0.000 0.593 28 Q N 0.099 119.839 119.800 -0.100 0.000 2.124 28 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 28 Q C 2.035 177.980 176.000 -0.092 0.000 0.977 28 Q CA 1.766 57.510 55.803 -0.099 0.000 0.850 28 Q CB 0.016 28.718 28.738 -0.059 0.000 0.901 28 Q HN 0.473 nan 8.270 nan 0.000 0.429 29 G N 1.462 110.219 108.800 -0.070 0.000 2.421 29 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.216 29 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.216 29 G C 1.010 175.867 174.900 -0.072 0.000 1.171 29 G CA 1.101 46.165 45.100 -0.059 0.000 0.775 29 G HN 0.256 nan 8.290 nan 0.000 0.543 30 D N 0.571 120.922 120.400 -0.082 0.000 2.144 30 D HA -0.043 4.597 4.640 -0.000 0.000 0.200 30 D C 2.575 178.800 176.300 -0.124 0.000 0.978 30 D CA 0.500 54.448 54.000 -0.087 0.000 0.833 30 D CB -0.022 40.732 40.800 -0.077 0.000 0.961 30 D HN 0.372 nan 8.370 nan 0.000 0.470 31 I N 1.416 121.877 120.570 -0.183 0.000 2.315 31 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 31 I C 2.550 178.549 176.117 -0.197 0.000 1.117 31 I CA 0.633 61.767 61.300 -0.278 0.000 1.404 31 I CB -0.225 37.477 38.000 -0.498 0.000 1.071 31 I HN -0.105 nan 8.210 nan 0.000 0.419 32 A N 0.443 123.181 122.820 -0.136 0.000 2.019 32 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 32 A C 1.886 179.431 177.584 -0.064 0.000 1.164 32 A CA 1.798 53.786 52.037 -0.082 0.000 0.644 32 A CB -0.453 18.513 19.000 -0.058 0.000 0.805 32 A HN 0.377 nan 8.150 nan 0.000 0.449 33 D N 0.203 120.562 120.400 -0.068 0.000 2.277 33 D HA 0.130 4.770 4.640 -0.000 0.000 0.208 33 D C 1.019 177.289 176.300 -0.051 0.000 0.962 33 D CA 0.877 54.847 54.000 -0.050 0.000 0.865 33 D CB -0.295 40.477 40.800 -0.046 0.000 0.939 33 D HN 0.393 nan 8.370 nan 0.000 0.510 34 A N 1.492 124.269 122.820 -0.071 0.000 2.496 34 A HA 0.048 4.368 4.320 -0.000 0.000 0.278 34 A C 1.149 178.707 177.584 -0.043 0.000 1.137 34 A CA 0.079 52.077 52.037 -0.065 0.000 0.805 34 A CB -0.126 18.815 19.000 -0.099 0.000 1.077 34 A HN 0.014 nan 8.150 nan 0.000 0.513 35 I N 1.981 122.534 120.570 -0.028 0.000 2.947 35 I HA 0.008 4.178 4.170 -0.000 0.000 0.263 35 I C 1.715 177.827 176.117 -0.008 0.000 1.130 35 I CA 1.638 62.929 61.300 -0.016 0.000 1.448 35 I CB -1.192 36.800 38.000 -0.013 0.000 1.222 35 I HN 0.691 nan 8.210 nan 0.000 0.453 36 T N -1.508 113.041 114.554 -0.009 0.000 2.881 36 T HA 0.350 4.700 4.350 -0.000 0.000 0.278 36 T C 1.148 175.847 174.700 -0.000 0.000 0.982 36 T CA -0.490 61.608 62.100 -0.003 0.000 0.989 36 T CB 1.837 70.703 68.868 -0.003 0.000 1.058 36 T HN 0.002 nan 8.240 nan 0.000 0.529 37 R N -0.073 120.430 120.500 0.006 0.000 2.115 37 R HA -0.036 4.304 4.340 -0.000 0.000 0.230 37 R C 2.343 178.647 176.300 0.008 0.000 1.111 37 R CA 1.282 57.389 56.100 0.011 0.000 0.976 37 R CB -0.293 30.015 30.300 0.014 0.000 0.870 37 R HN 0.775 nan 8.270 nan 0.000 0.445 38 E N 0.840 121.042 120.200 0.003 0.000 2.106 38 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 38 E C 1.133 177.731 176.600 -0.004 0.000 0.984 38 E CA 1.388 57.788 56.400 0.001 0.000 0.806 38 E CB -0.050 29.651 29.700 0.000 0.000 0.750 38 E HN 0.181 nan 8.360 nan 0.000 0.458 39 D N -0.675 119.719 120.400 -0.010 0.000 2.178 39 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 39 D C 1.848 178.131 176.300 -0.028 0.000 0.980 39 D CA 0.874 54.861 54.000 -0.022 0.000 0.842 39 D CB 0.092 40.875 40.800 -0.029 0.000 0.948 39 D HN 0.135 nan 8.370 nan 0.000 0.472 40 V N 1.058 120.962 119.914 -0.017 0.000 2.379 40 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 40 V C 2.435 178.532 176.094 0.005 0.000 1.044 40 V CA 1.239 63.531 62.300 -0.012 0.000 1.036 40 V CB -0.302 31.531 31.823 0.016 0.000 0.664 40 V HN 0.107 nan 8.190 nan 0.000 0.453 41 R N 0.007 120.514 120.500 0.012 0.000 2.096 41 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 41 R C 2.335 178.643 176.300 0.013 0.000 1.127 41 R CA 1.712 57.823 56.100 0.018 0.000 0.968 41 R CB -0.323 29.986 30.300 0.016 0.000 0.861 41 R HN 0.611 nan 8.270 nan 0.000 0.440 42 E N 1.127 121.329 120.200 0.002 0.000 2.038 42 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 42 E C 1.946 178.545 176.600 -0.002 0.000 1.000 42 E CA 1.078 57.477 56.400 -0.001 0.000 0.803 42 E CB -0.002 29.692 29.700 -0.010 0.000 0.750 42 E HN 0.267 nan 8.360 nan 0.000 0.448 43 L N 0.240 121.454 121.223 -0.015 0.000 2.275 43 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 43 L C 2.369 179.249 176.870 0.016 0.000 1.119 43 L CA 0.255 55.083 54.840 -0.021 0.000 0.790 43 L CB -0.081 41.933 42.059 -0.075 0.000 0.919 43 L HN 0.102 nan 8.230 nan 0.000 0.443 44 V N -0.330 119.603 119.914 0.031 0.000 2.358 44 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 44 V C 2.024 178.151 176.094 0.055 0.000 1.047 44 V CA 1.791 64.128 62.300 0.062 0.000 1.035 44 V CB -0.408 31.451 31.823 0.061 0.000 0.658 44 V HN 0.424 nan 8.190 nan 0.000 0.452 45 D N -0.013 120.409 120.400 0.036 0.000 2.117 45 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 45 D C 2.153 178.473 176.300 0.033 0.000 0.982 45 D CA 1.058 55.076 54.000 0.030 0.000 0.828 45 D CB -0.254 40.558 40.800 0.020 0.000 0.967 45 D HN 0.511 nan 8.370 nan 0.000 0.464 46 E N -0.190 120.028 120.200 0.030 0.000 2.333 46 E HA -0.026 4.324 4.350 -0.000 0.000 0.198 46 E C 1.271 177.905 176.600 0.055 0.000 1.007 46 E CA 0.685 57.105 56.400 0.032 0.000 0.845 46 E CB -0.027 29.685 29.700 0.020 0.000 0.766 46 E HN 0.368 nan 8.360 nan 0.000 0.507 47 G N 0.098 108.944 108.800 0.075 0.000 2.176 47 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.253 47 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.253 47 G C 1.001 176.023 174.900 0.202 0.000 0.979 47 G CA 0.418 45.587 45.100 0.116 0.000 0.641 47 G HN 0.436 nan 8.290 nan 0.000 0.530 48 A N -0.705 122.202 122.820 0.145 0.000 2.015 48 A HA 0.537 4.857 4.320 -0.000 0.000 0.219 48 A C 1.116 178.803 177.584 0.172 0.000 1.163 48 A CA 1.326 53.441 52.037 0.130 0.000 0.646 48 A CB 0.026 19.026 19.000 -0.002 0.000 0.806 48 A HN 0.823 nan 8.150 nan 0.000 0.448 49 I N -0.173 120.518 120.570 0.201 0.000 2.436 49 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 49 I C -0.743 175.576 176.117 0.337 0.000 1.010 49 I CA -0.367 61.114 61.300 0.302 0.000 1.098 49 I CB 1.855 39.967 38.000 0.186 0.000 1.266 49 I HN 0.296 nan 8.210 nan 0.000 0.434 50 Q N 3.923 123.992 119.800 0.448 0.000 2.553 50 Q HA 0.777 5.117 4.340 -0.000 0.000 0.293 50 Q C -1.161 174.981 176.000 0.235 0.000 1.038 50 Q CA -1.062 54.910 55.803 0.281 0.000 0.777 50 Q CB 2.783 31.637 28.738 0.194 0.000 1.487 50 Q HN 0.717 nan 8.270 nan 0.000 0.426 51 A N 1.381 124.275 122.820 0.124 0.000 2.258 51 A HA 0.468 4.788 4.320 -0.000 0.000 0.316 51 A C -0.638 176.971 177.584 0.042 0.000 1.279 51 A CA -0.449 51.640 52.037 0.086 0.000 0.876 51 A CB 0.559 19.594 19.000 0.058 0.000 1.170 51 A HN 0.585 nan 8.150 nan 0.000 0.520 52 K N 2.112 122.540 120.400 0.046 0.000 2.319 52 K HA 0.122 4.442 4.320 -0.000 0.000 0.265 52 K C -0.516 176.082 176.600 -0.004 0.000 1.000 52 K CA -0.108 56.179 56.287 0.001 0.000 0.943 52 K CB 0.398 32.913 32.500 0.024 0.000 0.950 52 K HN 0.700 nan 8.250 nan 0.000 0.485 53 D N 2.775 123.162 120.400 -0.021 0.000 2.345 53 D HA 0.038 4.678 4.640 -0.000 0.000 0.247 53 D C -0.299 175.996 176.300 -0.008 0.000 1.108 53 D CA -0.001 53.990 54.000 -0.015 0.000 0.894 53 D CB 1.045 41.831 40.800 -0.023 0.000 1.203 53 D HN 0.456 nan 8.370 nan 0.000 0.430 54 K N 0.441 120.838 120.400 -0.005 0.000 2.118 54 K HA 0.349 4.669 4.320 -0.000 0.000 0.264 54 K C 0.136 176.733 176.600 -0.004 0.000 1.000 54 K CA -0.812 55.473 56.287 -0.003 0.000 0.929 54 K CB 1.432 33.932 32.500 -0.000 0.000 1.021 54 K HN 0.278 nan 8.250 nan 0.000 0.463 55 K N -0.118 120.280 120.400 -0.004 0.000 2.132 55 K HA 0.569 4.889 4.320 -0.000 0.000 0.241 55 K C -0.514 176.084 176.600 -0.003 0.000 1.000 55 K CA -1.026 55.259 56.287 -0.004 0.000 0.911 55 K CB 1.633 34.131 32.500 -0.004 0.000 1.093 55 K HN 0.727 nan 8.250 nan 0.000 0.460 56 G N 1.070 109.868 108.800 -0.003 0.000 2.662 56 G HA2 0.245 4.205 3.960 -0.000 0.000 0.302 56 G HA3 0.245 4.205 3.960 -0.000 0.000 0.302 56 G C -1.376 173.523 174.900 -0.002 0.000 1.389 56 G CA -0.941 44.158 45.100 -0.002 0.000 0.998 56 G HN 0.564 nan 8.290 nan 0.000 0.502 57 N N 0.787 119.487 118.700 -0.000 0.000 2.458 57 N HA 0.196 4.936 4.740 -0.000 0.000 0.258 57 N C 0.588 176.098 175.510 -0.000 0.000 1.219 57 N CA 0.191 53.241 53.050 -0.000 0.000 0.902 57 N CB 0.967 39.454 38.487 0.001 0.000 1.076 57 N HN 0.355 nan 8.380 nan 0.000 0.455 58 S N 1.691 117.391 115.700 -0.000 0.000 2.564 58 S HA 0.165 4.635 4.470 -0.000 0.000 0.278 58 S C 1.187 175.788 174.600 0.001 0.000 1.333 58 S CA -0.322 57.878 58.200 -0.000 0.000 1.048 58 S CB 0.996 64.196 63.200 -0.001 0.000 0.900 58 S HN 0.422 nan 8.310 nan 0.000 0.505 59 R N 1.434 121.934 120.500 0.001 0.000 2.546 59 R HA 0.154 4.494 4.340 -0.000 0.000 0.320 59 R C 1.961 178.262 176.300 0.003 0.000 1.021 59 R CA -0.049 56.053 56.100 0.002 0.000 1.088 59 R CB 0.064 30.365 30.300 0.003 0.000 1.278 59 R HN 0.803 nan 8.270 nan 0.000 0.557 60 G N 1.410 110.211 108.800 0.001 0.000 2.459 60 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 60 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 60 G C 1.392 176.294 174.900 0.003 0.000 1.183 60 G CA 0.372 45.473 45.100 0.001 0.000 0.776 60 G HN 0.239 nan 8.290 nan 0.000 0.552 61 R N 0.583 121.085 120.500 0.003 0.000 2.152 61 R HA 0.093 4.433 4.340 -0.000 0.000 0.232 61 R C 2.870 179.175 176.300 0.008 0.000 1.117 61 R CA 0.898 57.001 56.100 0.005 0.000 0.981 61 R CB -0.242 30.061 30.300 0.005 0.000 0.870 61 R HN 0.378 nan 8.270 nan 0.000 0.451 62 A N 1.258 124.083 122.820 0.007 0.000 1.874 62 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 62 A C 2.054 179.644 177.584 0.011 0.000 1.189 62 A CA 0.831 52.873 52.037 0.010 0.000 0.615 62 A CB -0.230 18.775 19.000 0.008 0.000 0.830 62 A HN 0.158 nan 8.150 nan 0.000 0.443 63 R N -0.117 120.388 120.500 0.008 0.000 2.083 63 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 63 R C 2.178 178.484 176.300 0.010 0.000 1.137 63 R CA 1.751 57.855 56.100 0.008 0.000 0.951 63 R CB -0.355 29.947 30.300 0.004 0.000 0.851 63 R HN 0.665 nan 8.270 nan 0.000 0.434 64 E N 0.087 120.292 120.200 0.009 0.000 2.058 64 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 64 E C 2.132 178.745 176.600 0.022 0.000 0.997 64 E CA 1.043 57.450 56.400 0.011 0.000 0.801 64 E CB -0.090 29.616 29.700 0.009 0.000 0.746 64 E HN 0.230 nan 8.360 nan 0.000 0.450 65 R N 0.959 121.473 120.500 0.024 0.000 2.091 65 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 65 R C 2.255 178.578 176.300 0.038 0.000 1.136 65 R CA 1.742 57.861 56.100 0.033 0.000 0.959 65 R CB -0.029 30.287 30.300 0.026 0.000 0.856 65 R HN 0.193 nan 8.270 nan 0.000 0.437 66 Q N 0.130 119.946 119.800 0.028 0.000 2.061 66 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 66 Q C 2.086 178.106 176.000 0.035 0.000 0.984 66 Q CA 2.089 57.908 55.803 0.028 0.000 0.846 66 Q CB 0.042 28.792 28.738 0.019 0.000 0.902 66 Q HN 0.332 nan 8.270 nan 0.000 0.421 67 K N 0.332 120.750 120.400 0.030 0.000 2.009 67 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 67 K C 2.068 178.704 176.600 0.060 0.000 1.049 67 K CA 1.076 57.382 56.287 0.031 0.000 0.929 67 K CB -0.021 32.482 32.500 0.006 0.000 0.714 67 K HN 0.021 nan 8.250 nan 0.000 0.440 68 K N 0.954 121.398 120.400 0.075 0.000 2.020 68 K HA -0.172 4.148 4.320 -0.000 0.000 0.212 68 K C 2.163 178.848 176.600 0.142 0.000 1.050 68 K CA 1.505 57.877 56.287 0.142 0.000 0.929 68 K CB -0.353 32.239 32.500 0.153 0.000 0.714 68 K HN 0.191 nan 8.250 nan 0.000 0.443 69 R N 0.333 120.891 120.500 0.097 0.000 2.092 69 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 69 R C 2.372 178.697 176.300 0.042 0.000 1.119 69 R CA 1.099 57.241 56.100 0.070 0.000 0.970 69 R CB -0.338 29.993 30.300 0.051 0.000 0.864 69 R HN 0.223 nan 8.270 nan 0.000 0.440 70 A N 0.023 122.873 122.820 0.049 0.000 1.969 70 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 70 A C 1.704 179.313 177.584 0.041 0.000 1.169 70 A CA 0.940 53.000 52.037 0.038 0.000 0.635 70 A CB -0.461 18.565 19.000 0.043 0.000 0.810 70 A HN 0.437 nan 8.150 nan 0.000 0.445 71 Y N 0.071 120.307 120.300 -0.107 0.000 2.529 71 Y HA 0.307 4.857 4.550 -0.000 0.000 0.290 71 Y C 1.527 177.252 175.900 -0.291 0.000 1.177 71 Y CA 0.320 58.301 58.100 -0.198 0.000 1.305 71 Y CB -0.221 38.087 38.460 -0.252 0.000 1.047 71 Y HN 0.457 nan 8.280 nan 0.000 0.522 72 G N -0.291 108.403 108.800 -0.178 0.000 2.157 72 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.239 72 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.239 72 G C -0.033 174.862 174.900 -0.008 0.000 0.982 72 G CA 0.245 45.247 45.100 -0.163 0.000 0.650 72 G HN 0.439 nan 8.290 nan 0.000 0.527 73 H N -0.509 118.599 119.070 0.063 0.000 2.517 73 H HA 0.602 5.158 4.556 -0.000 0.000 0.346 73 H C 1.246 176.602 175.328 0.047 0.000 1.222 73 H CA 0.072 56.161 56.048 0.068 0.000 1.314 73 H CB 0.528 30.362 29.762 0.120 0.000 1.609 73 H HN 0.349 nan 8.280 nan 0.000 0.571 74 Q N -0.126 119.775 119.800 0.168 0.000 2.468 74 Q HA -0.196 4.144 4.340 -0.000 0.000 0.289 74 Q C -0.516 175.523 176.000 0.065 0.000 1.299 74 Q CA 0.758 56.614 55.803 0.088 0.000 0.838 74 Q CB -0.881 27.908 28.738 0.085 0.000 1.195 74 Q HN 0.546 nan 8.270 nan 0.000 0.456 75 K N -1.104 119.333 120.400 0.062 0.000 2.932 75 K HA 0.225 4.545 4.320 -0.000 0.000 0.194 75 K C 0.417 177.036 176.600 0.032 0.000 1.132 75 K CA 0.191 56.503 56.287 0.042 0.000 1.071 75 K CB 1.167 33.691 32.500 0.040 0.000 0.727 75 K HN 0.241 nan 8.250 nan 0.000 0.441 76 G N 0.323 109.141 108.800 0.029 0.000 2.599 76 G HA2 0.308 4.268 3.960 -0.000 0.000 0.264 76 G HA3 0.308 4.268 3.960 -0.000 0.000 0.264 76 G C 1.164 176.073 174.900 0.015 0.000 1.200 76 G CA 0.061 45.173 45.100 0.020 0.000 0.896 76 G HN 0.145 nan 8.290 nan 0.000 0.536 77 A N 0.232 123.058 122.820 0.011 0.000 1.940 77 A HA -0.095 4.225 4.320 -0.000 0.000 0.221 77 A C 2.523 180.112 177.584 0.008 0.000 1.190 77 A CA 2.574 54.616 52.037 0.008 0.000 0.647 77 A CB -1.071 17.932 19.000 0.006 0.000 0.821 77 A HN 1.324 nan 8.150 nan 0.000 0.457 78 G N -2.025 106.780 108.800 0.007 0.000 2.708 78 G HA2 0.127 4.087 3.960 -0.000 0.000 0.210 78 G HA3 0.127 4.087 3.960 -0.000 0.000 0.210 78 G C 1.220 176.125 174.900 0.008 0.000 1.141 78 G CA 1.050 46.154 45.100 0.006 0.000 0.788 78 G HN 0.494 nan 8.290 nan 0.000 0.531 79 S N -0.745 114.961 115.700 0.011 0.000 2.559 79 S HA 0.243 4.713 4.470 -0.000 0.000 0.226 79 S C 0.945 175.552 174.600 0.012 0.000 1.000 79 S CA -0.517 57.691 58.200 0.013 0.000 0.948 79 S CB 0.591 63.802 63.200 0.018 0.000 0.870 79 S HN 0.330 nan 8.310 nan 0.000 0.497 80 R N 0.975 121.482 120.500 0.011 0.000 2.349 80 R HA 0.413 4.753 4.340 -0.000 0.000 0.299 80 R C 0.474 176.779 176.300 0.008 0.000 1.027 80 R CA -0.226 55.880 56.100 0.010 0.000 0.958 80 R CB 0.723 31.029 30.300 0.009 0.000 1.047 80 R HN -0.121 nan 8.270 nan 0.000 0.468 81 K N 0.655 121.059 120.400 0.007 0.000 2.403 81 K HA 0.202 4.522 4.320 -0.000 0.000 0.199 81 K C 0.565 177.168 176.600 0.005 0.000 1.199 81 K CA 0.419 56.709 56.287 0.006 0.000 0.924 81 K CB 0.717 33.221 32.500 0.006 0.000 1.137 81 K HN 0.701 nan 8.250 nan 0.000 0.510 82 G N 0.761 109.564 108.800 0.006 0.000 2.476 82 G HA2 0.280 4.240 3.960 -0.000 0.000 0.286 82 G HA3 0.280 4.240 3.960 -0.000 0.000 0.286 82 G C -0.759 174.144 174.900 0.005 0.000 1.177 82 G CA -0.329 44.774 45.100 0.005 0.000 0.870 82 G HN 0.016 nan 8.290 nan 0.000 0.528 83 K N 0.045 120.448 120.400 0.004 0.000 2.276 83 K HA 0.410 4.730 4.320 -0.000 0.000 0.259 83 K C 1.503 178.105 176.600 0.004 0.000 1.001 83 K CA 0.574 56.863 56.287 0.003 0.000 0.927 83 K CB 0.811 33.312 32.500 0.002 0.000 0.969 83 K HN 0.382 nan 8.250 nan 0.000 0.490 84 A N 2.497 125.319 122.820 0.004 0.000 1.892 84 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 84 A C 2.025 179.613 177.584 0.006 0.000 1.188 84 A CA 2.273 54.313 52.037 0.005 0.000 0.631 84 A CB -1.459 17.543 19.000 0.004 0.000 0.822 84 A HN 0.866 nan 8.150 nan 0.000 0.447 85 G N -1.201 107.602 108.800 0.005 0.000 2.498 85 G HA2 0.093 4.053 3.960 -0.000 0.000 0.219 85 G HA3 0.093 4.053 3.960 -0.000 0.000 0.219 85 G C 1.489 176.394 174.900 0.008 0.000 1.119 85 G CA 1.273 46.377 45.100 0.006 0.000 0.766 85 G HN 0.825 nan 8.290 nan 0.000 0.552 86 A N 0.474 123.298 122.820 0.007 0.000 1.975 86 A HA 0.215 4.535 4.320 -0.000 0.000 0.215 86 A C 2.377 179.966 177.584 0.009 0.000 1.170 86 A CA 0.865 52.906 52.037 0.007 0.000 0.656 86 A CB -0.160 18.844 19.000 0.006 0.000 0.821 86 A HN 0.309 nan 8.150 nan 0.000 0.449 87 R N -1.168 119.337 120.500 0.009 0.000 2.115 87 R HA 0.040 4.380 4.340 -0.000 0.000 0.226 87 R C 0.714 177.020 176.300 0.011 0.000 1.100 87 R CA 1.080 57.186 56.100 0.010 0.000 0.980 87 R CB 0.092 30.398 30.300 0.009 0.000 0.875 87 R HN 0.601 nan 8.270 nan 0.000 0.445 88 Q N 0.618 120.426 119.800 0.013 0.000 2.309 88 Q HA 0.116 4.456 4.340 -0.000 0.000 0.254 88 Q C -1.525 174.487 176.000 0.020 0.000 0.938 88 Q CA -0.371 55.441 55.803 0.016 0.000 0.789 88 Q CB 1.371 30.119 28.738 0.016 0.000 1.313 88 Q HN 0.117 nan 8.270 nan 0.000 0.438 89 N N 1.997 120.710 118.700 0.023 0.000 2.434 89 N HA -0.058 4.682 4.740 -0.000 0.000 0.268 89 N C 1.002 176.536 175.510 0.040 0.000 1.256 89 N CA 0.611 53.678 53.050 0.027 0.000 0.914 89 N CB 0.817 39.321 38.487 0.028 0.000 1.088 89 N HN 0.759 nan 8.380 nan 0.000 0.478 90 S N 4.101 119.824 115.700 0.037 0.000 2.368 90 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 90 S C 1.748 176.403 174.600 0.092 0.000 1.030 90 S CA 0.809 59.039 58.200 0.052 0.000 0.999 90 S CB -0.158 63.056 63.200 0.024 0.000 0.844 90 S HN 0.711 nan 8.310 nan 0.000 0.459 91 K N 1.199 121.647 120.400 0.080 0.000 2.097 91 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 91 K C 2.286 178.992 176.600 0.178 0.000 1.050 91 K CA 1.502 57.868 56.287 0.132 0.000 0.938 91 K CB -0.231 32.319 32.500 0.084 0.000 0.718 91 K HN 0.591 nan 8.250 nan 0.000 0.442 92 E N 0.461 120.725 120.200 0.106 0.000 2.106 92 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 92 E C 1.505 178.148 176.600 0.072 0.000 0.984 92 E CA 1.594 58.039 56.400 0.076 0.000 0.806 92 E CB 0.008 29.736 29.700 0.047 0.000 0.750 92 E HN 0.324 nan 8.360 nan 0.000 0.458 93 D N -0.322 120.133 120.400 0.091 0.000 2.144 93 D HA -0.178 4.462 4.640 -0.000 0.000 0.200 93 D C 1.579 177.946 176.300 0.112 0.000 0.978 93 D CA 1.096 55.144 54.000 0.080 0.000 0.833 93 D CB -0.258 40.590 40.800 0.081 0.000 0.961 93 D HN 0.401 nan 8.370 nan 0.000 0.470 94 W N 1.631 122.923 121.300 -0.014 0.000 2.381 94 W HA -0.134 4.526 4.660 -0.000 0.000 0.301 94 W C 1.395 177.904 176.519 -0.017 0.000 1.205 94 W CA 1.134 58.468 57.345 -0.018 0.000 1.285 94 W CB -0.127 29.319 29.460 -0.023 0.000 1.133 94 W HN 0.042 nan 8.180 nan 0.000 0.521 95 E N 0.377 120.500 120.200 -0.128 0.000 2.110 95 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 95 E C 2.361 178.813 176.600 -0.248 0.000 0.988 95 E CA 1.687 57.937 56.400 -0.250 0.000 0.804 95 E CB -0.498 29.175 29.700 -0.044 0.000 0.745 95 E HN 0.098 nan 8.360 nan 0.000 0.458 96 S N 0.496 116.111 115.700 -0.143 0.000 2.348 96 S HA -0.146 4.324 4.470 -0.000 0.000 0.221 96 S C 1.986 176.490 174.600 -0.159 0.000 1.033 96 S CA 1.068 59.201 58.200 -0.112 0.000 1.010 96 S CB 0.021 63.190 63.200 -0.052 0.000 0.891 96 S HN 0.135 nan 8.310 nan 0.000 0.442 97 R N 0.184 120.575 120.500 -0.182 0.000 2.070 97 R HA 0.013 4.353 4.340 -0.000 0.000 0.233 97 R C 2.273 178.380 176.300 -0.321 0.000 1.137 97 R CA 1.475 57.461 56.100 -0.190 0.000 0.945 97 R CB -0.501 29.735 30.300 -0.107 0.000 0.845 97 R HN 0.370 nan 8.270 nan 0.000 0.430 98 I N 1.347 121.535 120.570 -0.636 0.000 2.361 98 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 98 I C 1.974 177.846 176.117 -0.409 0.000 1.133 98 I CA 1.504 62.361 61.300 -0.738 0.000 1.413 98 I CB -0.430 36.715 38.000 -1.424 0.000 1.073 98 I HN 0.155 nan 8.210 nan 0.000 0.424 99 R N -0.004 120.303 120.500 -0.320 0.000 2.090 99 R HA -0.042 4.298 4.340 -0.000 0.000 0.228 99 R C 2.257 178.487 176.300 -0.117 0.000 1.110 99 R CA 1.277 57.272 56.100 -0.176 0.000 0.973 99 R CB -0.260 29.960 30.300 -0.133 0.000 0.869 99 R HN 0.367 nan 8.270 nan 0.000 0.440 100 A N 0.875 123.621 122.820 -0.124 0.000 1.930 100 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 100 A C 1.974 179.515 177.584 -0.071 0.000 1.175 100 A CA 1.092 53.082 52.037 -0.079 0.000 0.627 100 A CB -0.258 18.699 19.000 -0.073 0.000 0.815 100 A HN 0.294 nan 8.150 nan 0.000 0.443 101 Q N -0.811 118.928 119.800 -0.102 0.000 2.119 101 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 101 Q C 2.320 178.286 176.000 -0.055 0.000 0.972 101 Q CA 1.307 57.059 55.803 -0.085 0.000 0.847 101 Q CB -0.097 28.586 28.738 -0.091 0.000 0.903 101 Q HN 0.610 nan 8.270 nan 0.000 0.433 102 R N -0.504 119.959 120.500 -0.061 0.000 2.115 102 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 102 R C 2.202 178.564 176.300 0.104 0.000 1.100 102 R CA 1.415 57.541 56.100 0.043 0.000 0.980 102 R CB -0.080 30.242 30.300 0.037 0.000 0.875 102 R HN 0.159 nan 8.270 nan 0.000 0.445 103 T N 0.971 115.550 114.554 0.041 0.000 2.821 103 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 103 T C 1.625 176.354 174.700 0.048 0.000 1.046 103 T CA 1.295 63.421 62.100 0.044 0.000 1.139 103 T CB -0.038 68.836 68.868 0.010 0.000 0.871 103 T HN 0.064 nan 8.240 nan 0.000 0.454 104 K N 1.566 121.983 120.400 0.028 0.000 1.985 104 K HA 0.078 4.398 4.320 -0.000 0.000 0.210 104 K C 2.030 178.667 176.600 0.062 0.000 1.047 104 K CA 1.331 57.630 56.287 0.021 0.000 0.932 104 K CB -0.829 31.661 32.500 -0.016 0.000 0.716 104 K HN 0.276 nan 8.250 nan 0.000 0.439 105 L N 0.206 121.490 121.223 0.101 0.000 2.187 105 L HA -0.120 4.220 4.340 -0.000 0.000 0.213 105 L C 2.709 179.782 176.870 0.337 0.000 1.100 105 L CA 1.254 56.221 54.840 0.212 0.000 0.765 105 L CB -0.349 41.831 42.059 0.202 0.000 0.904 105 L HN 0.245 nan 8.230 nan 0.000 0.437 106 R N 0.166 120.824 120.500 0.264 0.000 2.153 106 R HA -0.112 4.228 4.340 -0.000 0.000 0.218 106 R C 2.042 178.363 176.300 0.035 0.000 1.072 106 R CA 0.950 57.139 56.100 0.149 0.000 0.990 106 R CB 0.144 30.519 30.300 0.125 0.000 0.889 106 R HN 0.449 nan 8.270 nan 0.000 0.452 107 E N 0.259 120.486 120.200 0.045 0.000 2.076 107 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 107 E C 2.024 178.630 176.600 0.009 0.000 0.979 107 E CA 0.800 57.209 56.400 0.014 0.000 0.807 107 E CB 0.009 29.717 29.700 0.013 0.000 0.761 107 E HN 0.278 nan 8.360 nan 0.000 0.454 108 L N 0.876 122.118 121.223 0.033 0.000 2.079 108 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 108 L C 2.773 179.651 176.870 0.013 0.000 1.081 108 L CA 1.222 56.080 54.840 0.030 0.000 0.752 108 L CB -0.412 41.681 42.059 0.056 0.000 0.896 108 L HN 0.110 nan 8.230 nan 0.000 0.433 109 R N 0.290 120.787 120.500 -0.005 0.000 2.061 109 R HA -0.162 4.178 4.340 -0.000 0.000 0.230 109 R C 1.918 178.161 176.300 -0.096 0.000 1.140 109 R CA 1.843 57.888 56.100 -0.092 0.000 0.940 109 R CB -0.161 29.948 30.300 -0.319 0.000 0.839 109 R HN 0.292 nan 8.270 nan 0.000 0.429 110 D N 0.250 120.592 120.400 -0.097 0.000 2.265 110 D HA -0.194 4.446 4.640 -0.000 0.000 0.208 110 D C 1.560 177.832 176.300 -0.047 0.000 0.977 110 D CA 1.113 55.068 54.000 -0.075 0.000 0.871 110 D CB -0.068 40.693 40.800 -0.064 0.000 0.925 110 D HN 0.508 nan 8.370 nan 0.000 0.485 111 E N -0.216 119.964 120.200 -0.034 0.000 2.285 111 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 111 E C 1.313 177.901 176.600 -0.020 0.000 0.997 111 E CA 0.954 57.341 56.400 -0.021 0.000 0.845 111 E CB 0.169 29.861 29.700 -0.012 0.000 0.782 111 E HN 0.263 nan 8.360 nan 0.000 0.491 112 G N -0.389 108.397 108.800 -0.023 0.000 2.232 112 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.226 112 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.226 112 G C 1.097 175.992 174.900 -0.008 0.000 0.996 112 G CA 0.531 45.620 45.100 -0.019 0.000 0.626 112 G HN 0.328 nan 8.290 nan 0.000 0.509 113 T N 0.722 115.275 114.554 -0.002 0.000 2.803 113 T HA 0.141 4.491 4.350 -0.000 0.000 0.269 113 T C 1.043 175.754 174.700 0.018 0.000 1.052 113 T CA 1.343 63.447 62.100 0.006 0.000 1.136 113 T CB 0.022 68.895 68.868 0.008 0.000 0.864 113 T HN 0.428 nan 8.240 nan 0.000 0.467 114 L N 1.218 122.458 121.223 0.028 0.000 2.362 114 L HA 0.450 4.790 4.340 -0.000 0.000 0.271 114 L C 0.165 177.061 176.870 0.043 0.000 1.002 114 L CA -1.009 53.864 54.840 0.055 0.000 0.818 114 L CB 2.048 44.175 42.059 0.114 0.000 1.298 114 L HN 0.042 nan 8.230 nan 0.000 0.420 115 S N -0.385 115.346 115.700 0.052 0.000 2.584 115 S HA 0.127 4.597 4.470 -0.000 0.000 0.273 115 S C 1.208 175.848 174.600 0.067 0.000 1.311 115 S CA -0.139 58.083 58.200 0.037 0.000 1.034 115 S CB 1.575 64.795 63.200 0.034 0.000 0.939 115 S HN 0.771 nan 8.310 nan 0.000 0.513 116 S N 2.612 118.328 115.700 0.026 0.000 2.413 116 S HA -0.247 4.223 4.470 -0.000 0.000 0.237 116 S C 1.819 176.505 174.600 0.144 0.000 1.044 116 S CA 1.684 59.910 58.200 0.044 0.000 1.024 116 S CB -1.520 61.673 63.200 -0.011 0.000 0.829 116 S HN 1.007 nan 8.310 nan 0.000 0.475 117 S N 1.901 117.660 115.700 0.099 0.000 2.387 117 S HA -0.063 4.407 4.470 -0.000 0.000 0.226 117 S C 2.004 176.674 174.600 0.117 0.000 1.026 117 S CA 0.747 59.006 58.200 0.099 0.000 0.972 117 S CB -0.568 62.671 63.200 0.064 0.000 0.814 117 S HN 0.702 nan 8.310 nan 0.000 0.477 118 Q N 0.009 119.882 119.800 0.122 0.000 2.123 118 Q HA -0.047 4.293 4.340 -0.000 0.000 0.199 118 Q C 1.944 178.041 176.000 0.161 0.000 0.966 118 Q CA 1.370 57.246 55.803 0.122 0.000 0.845 118 Q CB -0.421 28.377 28.738 0.100 0.000 0.907 118 Q HN 0.761 nan 8.270 nan 0.000 0.439 119 Y N 1.578 121.912 120.300 0.055 0.000 2.181 119 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 119 Y C 2.409 178.370 175.900 0.102 0.000 1.146 119 Y CA 1.629 59.769 58.100 0.066 0.000 1.164 119 Y CB 0.025 38.498 38.460 0.022 0.000 0.982 119 Y HN -0.115 nan 8.280 nan 0.000 0.515 120 R N 0.943 121.509 120.500 0.111 0.000 2.080 120 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 120 R C 2.008 178.332 176.300 0.039 0.000 1.137 120 R CA 2.225 58.337 56.100 0.020 0.000 0.943 120 R CB -1.141 29.216 30.300 0.096 0.000 0.846 120 R HN 0.577 nan 8.270 nan 0.000 0.431 121 D N -0.825 119.623 120.400 0.079 0.000 2.123 121 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 121 D C 1.826 178.201 176.300 0.125 0.000 0.992 121 D CA 1.532 55.593 54.000 0.101 0.000 0.833 121 D CB 0.005 40.876 40.800 0.118 0.000 0.954 121 D HN 0.267 nan 8.370 nan 0.000 0.455 122 L N -0.754 120.543 121.223 0.123 0.000 2.072 122 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 122 L C 2.205 179.154 176.870 0.131 0.000 1.079 122 L CA 0.902 55.843 54.840 0.169 0.000 0.752 122 L CB -0.619 41.501 42.059 0.100 0.000 0.906 122 L HN 0.208 nan 8.230 nan 0.000 0.436 123 Y N 1.228 121.410 120.300 -0.198 0.000 2.128 123 Y HA -0.327 4.223 4.550 -0.000 0.000 0.284 123 Y C 2.330 178.182 175.900 -0.079 0.000 1.154 123 Y CA 1.921 59.873 58.100 -0.246 0.000 1.149 123 Y CB -0.123 38.009 38.460 -0.547 0.000 0.976 123 Y HN 0.236 nan 8.280 nan 0.000 0.505 124 D N -0.170 120.319 120.400 0.149 0.000 2.219 124 D HA -0.130 4.510 4.640 -0.000 0.000 0.205 124 D C 1.872 178.174 176.300 0.003 0.000 0.970 124 D CA 1.168 55.218 54.000 0.084 0.000 0.851 124 D CB -0.099 40.759 40.800 0.097 0.000 0.943 124 D HN 0.452 nan 8.370 nan 0.000 0.488 125 K N 0.526 120.937 120.400 0.017 0.000 2.116 125 K HA 0.059 4.379 4.320 -0.000 0.000 0.203 125 K C 2.126 178.627 176.600 -0.164 0.000 1.052 125 K CA 0.731 56.962 56.287 -0.094 0.000 0.952 125 K CB 0.108 32.546 32.500 -0.103 0.000 0.729 125 K HN -0.026 nan 8.250 nan 0.000 0.446 126 A N 1.236 124.082 122.820 0.043 0.000 1.877 126 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 126 A C 2.389 179.979 177.584 0.010 0.000 1.186 126 A CA 1.902 53.989 52.037 0.085 0.000 0.620 126 A CB -1.240 17.816 19.000 0.093 0.000 0.822 126 A HN 0.410 nan 8.150 nan 0.000 0.443 127 G N -0.768 107.983 108.800 -0.082 0.000 2.462 127 G HA2 0.048 4.008 3.960 -0.000 0.000 0.220 127 G HA3 0.048 4.008 3.960 -0.000 0.000 0.220 127 G C 1.241 176.188 174.900 0.080 0.000 1.121 127 G CA 1.126 46.231 45.100 0.008 0.000 0.758 127 G HN 0.806 nan 8.290 nan 0.000 0.559 128 G N -0.544 108.247 108.800 -0.015 0.000 3.141 128 G HA2 0.397 4.357 3.960 -0.000 0.000 0.218 128 G HA3 0.397 4.357 3.960 -0.000 0.000 0.218 128 G C 1.105 175.950 174.900 -0.092 0.000 1.170 128 G CA 0.391 45.452 45.100 -0.065 0.000 0.769 128 G HN 1.288 nan 8.290 nan 0.000 0.546 129 G N 0.402 109.204 108.800 0.002 0.000 2.246 129 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.273 129 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.273 129 G C 0.825 175.625 174.900 -0.167 0.000 1.055 129 G CA 0.413 45.525 45.100 0.020 0.000 0.851 129 G HN 0.394 nan 8.290 nan 0.000 0.500 130 E N -1.101 118.846 120.200 -0.423 0.000 2.230 130 E HA 0.094 4.444 4.350 -0.000 0.000 0.192 130 E C 0.627 176.725 176.600 -0.837 0.000 0.987 130 E CA 0.674 56.617 56.400 -0.762 0.000 0.841 130 E CB 0.099 29.070 29.700 -1.215 0.000 0.783 130 E HN 0.648 nan 8.360 nan 0.000 0.481 131 F N 0.999 120.902 119.950 -0.079 0.000 2.426 131 F HA 0.249 4.776 4.527 -0.000 0.000 0.348 131 F C 1.226 177.017 175.800 -0.015 0.000 1.124 131 F CA -0.942 57.018 58.000 -0.066 0.000 1.008 131 F CB 1.293 40.241 39.000 -0.086 0.000 1.139 131 F HN -0.294 nan 8.300 nan 0.000 0.452 132 D N 0.903 121.389 120.400 0.144 0.000 2.218 132 D HA -0.081 4.559 4.640 -0.000 0.000 0.204 132 D C 0.822 177.176 176.300 0.090 0.000 0.976 132 D CA 1.309 55.368 54.000 0.097 0.000 0.853 132 D CB 0.234 41.075 40.800 0.068 0.000 0.939 132 D HN 0.539 nan 8.370 nan 0.000 0.481 133 S N -2.258 113.500 115.700 0.098 0.000 2.703 133 S HA 0.261 4.731 4.470 -0.000 0.000 0.273 133 S C 0.725 175.342 174.600 0.027 0.000 1.178 133 S CA -0.694 57.535 58.200 0.048 0.000 0.838 133 S CB 1.380 64.598 63.200 0.031 0.000 1.178 133 S HN -0.197 nan 8.310 nan 0.000 0.494 134 V N 1.422 121.331 119.914 -0.008 0.000 2.307 134 V HA -0.043 4.077 4.120 -0.000 0.000 0.245 134 V C 3.076 179.147 176.094 -0.037 0.000 1.045 134 V CA 2.579 64.857 62.300 -0.037 0.000 1.024 134 V CB -1.531 30.271 31.823 -0.034 0.000 0.651 134 V HN 1.011 nan 8.190 nan 0.000 0.449 135 A N -0.270 122.543 122.820 -0.012 0.000 1.940 135 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 135 A C 1.997 179.587 177.584 0.010 0.000 1.176 135 A CA 2.330 54.365 52.037 -0.004 0.000 0.631 135 A CB -0.724 18.280 19.000 0.006 0.000 0.814 135 A HN 0.593 nan 8.150 nan 0.000 0.446 136 D N -1.050 119.369 120.400 0.032 0.000 2.178 136 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 136 D C 1.729 178.062 176.300 0.055 0.000 0.974 136 D CA 1.020 55.070 54.000 0.085 0.000 0.841 136 D CB -0.080 40.801 40.800 0.136 0.000 0.953 136 D HN 0.315 nan 8.370 nan 0.000 0.478 137 L N 0.730 121.886 121.223 -0.111 0.000 2.044 137 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 137 L C 1.808 178.549 176.870 -0.215 0.000 1.075 137 L CA 1.681 56.240 54.840 -0.469 0.000 0.747 137 L CB -0.509 41.233 42.059 -0.529 0.000 0.903 137 L HN -0.011 nan 8.230 nan 0.000 0.435 138 E N -0.424 119.713 120.200 -0.106 0.000 2.077 138 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 138 E C 2.095 178.690 176.600 -0.009 0.000 0.989 138 E CA 1.204 57.573 56.400 -0.051 0.000 0.800 138 E CB -0.227 29.453 29.700 -0.034 0.000 0.746 138 E HN 0.448 nan 8.360 nan 0.000 0.452 139 R N -0.395 120.118 120.500 0.021 0.000 2.357 139 R HA -0.104 4.236 4.340 -0.000 0.000 0.202 139 R C 1.525 177.884 176.300 0.099 0.000 1.047 139 R CA 0.665 56.795 56.100 0.050 0.000 1.034 139 R CB -0.014 30.324 30.300 0.062 0.000 0.875 139 R HN 0.319 nan 8.270 nan 0.000 0.473 140 Y N 0.008 120.293 120.300 -0.026 0.000 2.464 140 Y HA 0.155 4.705 4.550 0.000 0.000 0.288 140 Y C 1.811 177.705 175.900 -0.009 0.000 1.133 140 Y CA 0.273 58.386 58.100 0.021 0.000 1.223 140 Y CB 0.131 38.641 38.460 0.084 0.000 1.187 140 Y HN -0.172 nan 8.280 nan 0.000 0.539 141 I N 0.582 121.144 120.570 -0.012 0.000 2.286 141 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 141 I C 0.575 176.627 176.117 -0.108 0.000 1.115 141 I CA 1.517 62.773 61.300 -0.074 0.000 1.392 141 I CB -0.343 37.639 38.000 -0.030 0.000 1.065 141 I HN 0.171 nan 8.210 nan 0.000 0.418 142 D N 2.276 122.631 120.400 -0.076 0.000 2.644 142 D HA 0.295 4.935 4.640 -0.000 0.000 0.252 142 D C 0.780 177.026 176.300 -0.089 0.000 1.254 142 D CA 0.690 54.652 54.000 -0.064 0.000 0.884 142 D CB -0.494 40.286 40.800 -0.034 0.000 1.034 142 D HN 0.356 nan 8.370 nan 0.000 0.473 143 A N 0.000 122.726 122.820 -0.157 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.931 52.037 -0.176 0.000 0.836 143 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486