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 1d2z_1_D DATA FIRST_RESID 23 DATA SEQUENCE LSSKYSRNTE LRRVEDNDIY RLAKILDENS CWRKLMSIIP KGMDVQACSG DATA SEQUENCE AGCLNFPAEI KKGFKYTAQD VFQIDEAANR LPPDQSKSQM MIDEWKTSGK DATA SEQUENCE LNERPTVGVL LQLLVQAELF SAADFVALDF LNESTPARPV DGPGALISLE DATA SEQUENCE LLE 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.849 176.870 -0.035 0.000 1.165 23 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 23 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 24 S N 0.187 115.870 115.700 -0.027 0.000 2.524 24 S HA 0.172 4.641 4.470 -0.002 0.000 0.216 24 S C 0.492 175.074 174.600 -0.030 0.000 0.987 24 S CA 0.499 58.685 58.200 -0.023 0.000 0.909 24 S CB 0.279 63.472 63.200 -0.012 0.000 0.781 24 S HN 0.539 nan 8.310 nan 0.000 0.521 25 S N 0.071 115.745 115.700 -0.043 0.000 2.595 25 S HA 0.524 4.993 4.470 -0.002 0.000 0.281 25 S C 0.125 174.643 174.600 -0.136 0.000 1.117 25 S CA -1.007 57.158 58.200 -0.057 0.000 0.873 25 S CB 1.811 65.004 63.200 -0.011 0.000 1.108 25 S HN 0.003 nan 8.310 nan 0.000 0.477 26 K N -0.236 120.026 120.400 -0.230 0.000 2.057 26 K HA 0.049 4.368 4.320 -0.002 0.000 0.206 26 K C -0.413 175.731 176.600 -0.760 0.000 1.050 26 K CA 1.503 57.457 56.287 -0.556 0.000 0.935 26 K CB -0.212 31.842 32.500 -0.744 0.000 0.715 26 K HN 0.617 nan 8.250 nan 0.000 0.439 27 Y N -0.851 119.406 120.300 -0.071 0.000 2.634 27 Y HA 0.278 4.827 4.550 -0.002 0.000 0.340 27 Y C 0.097 175.984 175.900 -0.022 0.000 1.058 27 Y CA -1.453 56.604 58.100 -0.072 0.000 1.081 27 Y CB 1.641 40.020 38.460 -0.135 0.000 1.295 27 Y HN -0.143 nan 8.280 nan 0.000 0.487 28 S N -0.528 115.270 115.700 0.163 0.000 2.689 28 S HA 0.540 5.009 4.470 -0.002 0.000 0.306 28 S C 0.394 175.050 174.600 0.094 0.000 1.104 28 S CA -1.048 57.210 58.200 0.097 0.000 0.973 28 S CB 1.925 65.160 63.200 0.058 0.000 1.121 28 S HN 0.709 nan 8.310 nan 0.000 0.523 29 R N 0.510 121.053 120.500 0.073 0.000 2.193 29 R HA -0.021 4.318 4.340 -0.002 0.000 0.229 29 R C 0.810 177.135 176.300 0.042 0.000 1.110 29 R CA 1.570 57.709 56.100 0.065 0.000 0.988 29 R CB -0.626 29.709 30.300 0.058 0.000 0.871 29 R HN 0.682 nan 8.270 nan 0.000 0.458 30 N N -0.538 118.183 118.700 0.034 0.000 2.398 30 N HA -0.012 4.727 4.740 -0.002 0.000 0.188 30 N C -0.426 175.085 175.510 0.002 0.000 1.122 30 N CA 0.321 53.381 53.050 0.016 0.000 0.866 30 N CB 0.573 39.069 38.487 0.015 0.000 0.970 30 N HN -0.023 nan 8.380 nan 0.000 0.462 31 T N 1.530 116.091 114.554 0.011 0.000 2.888 31 T HA 0.044 4.393 4.350 -0.002 0.000 0.301 31 T C 0.212 174.870 174.700 -0.071 0.000 1.001 31 T CA 0.071 62.164 62.100 -0.011 0.000 1.147 31 T CB 0.640 69.522 68.868 0.024 0.000 0.931 31 T HN 0.124 nan 8.240 nan 0.000 0.541 32 E N 2.345 122.493 120.200 -0.087 0.000 2.338 32 E HA 0.120 4.468 4.350 -0.002 0.000 0.272 32 E C 1.066 177.562 176.600 -0.174 0.000 1.029 32 E CA -0.380 55.944 56.400 -0.126 0.000 0.872 32 E CB 0.799 30.436 29.700 -0.105 0.000 1.015 32 E HN 0.551 nan 8.360 nan 0.000 0.417 33 L N 3.143 124.242 121.223 -0.206 0.000 2.127 33 L HA -0.249 4.090 4.340 -0.002 0.000 0.211 33 L C 2.567 179.335 176.870 -0.169 0.000 1.089 33 L CA 1.435 56.154 54.840 -0.202 0.000 0.757 33 L CB -0.602 41.328 42.059 -0.216 0.000 0.899 33 L HN 0.577 nan 8.230 nan 0.000 0.434 34 R N 0.466 120.879 120.500 -0.145 0.000 2.193 34 R HA -0.154 4.185 4.340 -0.002 0.000 0.229 34 R C 1.842 178.088 176.300 -0.090 0.000 1.110 34 R CA 1.093 57.134 56.100 -0.099 0.000 0.988 34 R CB -0.390 29.861 30.300 -0.082 0.000 0.871 34 R HN 0.347 nan 8.270 nan 0.000 0.458 35 R N 0.995 121.427 120.500 -0.113 0.000 2.317 35 R HA 0.207 4.546 4.340 -0.002 0.000 0.208 35 R C -0.029 176.200 176.300 -0.118 0.000 0.914 35 R CA -0.158 55.892 56.100 -0.084 0.000 1.060 35 R CB 0.619 30.887 30.300 -0.053 0.000 1.015 35 R HN -0.037 nan 8.270 nan 0.000 0.498 36 V N 2.577 122.328 119.914 -0.272 0.000 2.715 36 V HA -0.027 4.091 4.120 -0.002 0.000 0.299 36 V C 0.729 176.732 176.094 -0.152 0.000 1.054 36 V CA -0.153 61.851 62.300 -0.494 0.000 1.077 36 V CB 1.096 32.471 31.823 -0.747 0.000 0.972 36 V HN 0.156 nan 8.190 nan 0.000 0.484 37 E N 2.939 123.146 120.200 0.012 0.000 2.442 37 E HA -0.033 4.316 4.350 -0.002 0.000 0.262 37 E C 0.753 177.384 176.600 0.052 0.000 1.004 37 E CA -0.026 56.413 56.400 0.065 0.000 0.928 37 E CB 0.486 30.259 29.700 0.122 0.000 0.937 37 E HN 0.576 nan 8.360 nan 0.000 0.446 38 D N 1.950 122.381 120.400 0.052 0.000 2.133 38 D HA -0.219 4.420 4.640 -0.002 0.000 0.195 38 D C 1.450 177.826 176.300 0.127 0.000 0.997 38 D CA 1.055 55.094 54.000 0.064 0.000 0.840 38 D CB -0.054 40.765 40.800 0.031 0.000 0.947 38 D HN 0.552 nan 8.370 nan 0.000 0.452 39 N N 0.760 119.541 118.700 0.134 0.000 2.166 39 N HA -0.162 4.577 4.740 -0.002 0.000 0.186 39 N C 0.946 176.610 175.510 0.257 0.000 1.019 39 N CA 1.068 54.231 53.050 0.189 0.000 0.856 39 N CB 0.166 38.744 38.487 0.151 0.000 0.993 39 N HN 0.034 nan 8.380 nan 0.000 0.426 40 D N 0.870 121.423 120.400 0.255 0.000 2.149 40 D HA -0.061 4.578 4.640 -0.002 0.000 0.201 40 D C 2.059 178.649 176.300 0.484 0.000 0.972 40 D CA 0.361 54.603 54.000 0.402 0.000 0.835 40 D CB -0.100 40.842 40.800 0.235 0.000 0.966 40 D HN 0.313 nan 8.370 nan 0.000 0.476 41 I N 0.418 121.169 120.570 0.302 0.000 2.315 41 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 41 I C 2.248 178.528 176.117 0.272 0.000 1.117 41 I CA 0.897 62.368 61.300 0.285 0.000 1.404 41 I CB -0.907 37.191 38.000 0.163 0.000 1.071 41 I HN 0.029 nan 8.210 nan 0.000 0.419 42 Y N 2.247 122.613 120.300 0.110 0.000 2.242 42 Y HA -0.171 4.378 4.550 -0.002 0.000 0.291 42 Y C 2.737 178.653 175.900 0.027 0.000 1.137 42 Y CA 1.518 59.650 58.100 0.054 0.000 1.181 42 Y CB -0.365 38.117 38.460 0.037 0.000 0.989 42 Y HN 0.064 nan 8.280 nan 0.000 0.527 43 R N -0.653 119.835 120.500 -0.020 0.000 2.096 43 R HA -0.161 4.178 4.340 -0.002 0.000 0.235 43 R C 2.149 178.200 176.300 -0.415 0.000 1.127 43 R CA 1.489 57.450 56.100 -0.232 0.000 0.968 43 R CB -0.692 29.593 30.300 -0.025 0.000 0.861 43 R HN 0.358 nan 8.270 nan 0.000 0.440 44 L N 0.756 121.886 121.223 -0.154 0.000 2.017 44 L HA -0.079 4.260 4.340 -0.002 0.000 0.208 44 L C 2.234 179.027 176.870 -0.129 0.000 1.073 44 L CA 2.049 56.806 54.840 -0.140 0.000 0.745 44 L CB -0.734 41.439 42.059 0.190 0.000 0.894 44 L HN 0.125 nan 8.230 nan 0.000 0.432 45 A N -0.390 122.391 122.820 -0.066 0.000 1.940 45 A HA -0.261 4.057 4.320 -0.002 0.000 0.219 45 A C 2.310 179.801 177.584 -0.155 0.000 1.176 45 A CA 2.143 54.145 52.037 -0.058 0.000 0.631 45 A CB -0.593 18.422 19.000 0.025 0.000 0.814 45 A HN 0.576 nan 8.150 nan 0.000 0.446 46 K N -0.553 119.653 120.400 -0.323 0.000 2.057 46 K HA -0.077 4.241 4.320 -0.002 0.000 0.207 46 K C 1.781 178.259 176.600 -0.202 0.000 1.049 46 K CA 1.592 57.690 56.287 -0.316 0.000 0.931 46 K CB -0.376 31.862 32.500 -0.437 0.000 0.714 46 K HN 0.567 nan 8.250 nan 0.000 0.440 47 I N 1.035 121.464 120.570 -0.235 0.000 2.252 47 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 47 I C 2.107 178.179 176.117 -0.076 0.000 1.102 47 I CA 1.073 62.269 61.300 -0.175 0.000 1.385 47 I CB -0.171 37.680 38.000 -0.248 0.000 1.064 47 I HN 0.095 nan 8.210 nan 0.000 0.414 48 L N 0.230 121.429 121.223 -0.040 0.000 2.376 48 L HA -0.166 4.172 4.340 -0.002 0.000 0.219 48 L C 1.764 178.714 176.870 0.133 0.000 1.133 48 L CA 0.789 55.660 54.840 0.052 0.000 0.816 48 L CB -0.492 41.627 42.059 0.101 0.000 0.933 48 L HN 0.251 nan 8.230 nan 0.000 0.449 49 D N 0.184 120.634 120.400 0.084 0.000 2.224 49 D HA -0.070 4.569 4.640 -0.002 0.000 0.205 49 D C 0.586 176.947 176.300 0.100 0.000 0.965 49 D CA 0.595 54.677 54.000 0.136 0.000 0.852 49 D CB 0.065 40.887 40.800 0.036 0.000 0.947 49 D HN 0.389 nan 8.370 nan 0.000 0.494 50 E N 1.075 121.295 120.200 0.033 0.000 2.366 50 E HA 0.013 4.362 4.350 -0.002 0.000 0.266 50 E C 0.357 176.961 176.600 0.008 0.000 1.015 50 E CA -0.051 56.356 56.400 0.010 0.000 0.906 50 E CB 0.428 30.119 29.700 -0.015 0.000 0.979 50 E HN -0.021 nan 8.360 nan 0.000 0.443 51 N N 2.052 120.753 118.700 0.001 0.000 2.753 51 N HA -0.262 4.477 4.740 -0.002 0.000 0.251 51 N C -0.764 174.713 175.510 -0.056 0.000 1.097 51 N CA 1.152 54.188 53.050 -0.024 0.000 0.786 51 N CB -1.193 37.275 38.487 -0.031 0.000 1.137 51 N HN 0.516 nan 8.380 nan 0.000 0.566 52 S N -2.523 113.168 115.700 -0.015 0.000 3.581 52 S HA -0.284 4.185 4.470 -0.002 0.000 0.354 52 S C 1.553 175.956 174.600 -0.329 0.000 1.059 52 S CA 0.656 58.794 58.200 -0.102 0.000 1.060 52 S CB -2.161 60.932 63.200 -0.178 0.000 0.908 52 S HN 0.656 nan 8.310 nan 0.000 0.475 53 C N 1.219 120.443 119.300 -0.127 0.000 2.409 53 C HA -0.127 4.332 4.460 -0.002 0.000 0.284 53 C C 2.683 177.591 174.990 -0.135 0.000 1.354 53 C CA 0.819 59.756 59.018 -0.134 0.000 1.787 53 C CB -1.552 26.157 27.740 -0.051 0.000 1.900 53 C HN 1.000 nan 8.230 nan 0.000 0.520 54 W N 1.543 122.808 121.300 -0.059 0.000 2.374 54 W HA -0.108 4.551 4.660 -0.001 0.000 0.288 54 W C 2.006 178.475 176.519 -0.084 0.000 1.218 54 W CA 0.547 57.854 57.345 -0.064 0.000 1.245 54 W CB -1.251 28.178 29.460 -0.051 0.000 1.126 54 W HN 0.354 nan 8.180 nan 0.000 0.545 55 R N 1.158 121.037 120.500 -1.034 0.000 2.096 55 R HA -0.099 4.239 4.340 -0.002 0.000 0.235 55 R C 2.345 178.399 176.300 -0.409 0.000 1.127 55 R CA 1.807 57.344 56.100 -0.938 0.000 0.968 55 R CB -0.307 29.364 30.300 -1.049 0.000 0.861 55 R HN 0.240 nan 8.270 nan 0.000 0.440 56 K N 0.468 120.672 120.400 -0.327 0.000 2.062 56 K HA -0.111 4.207 4.320 -0.002 0.000 0.205 56 K C 2.107 178.615 176.600 -0.154 0.000 1.051 56 K CA 0.845 57.004 56.287 -0.213 0.000 0.941 56 K CB -0.232 32.157 32.500 -0.186 0.000 0.719 56 K HN 0.029 nan 8.250 nan 0.000 0.440 57 L N 1.376 122.524 121.223 -0.124 0.000 2.017 57 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 57 L C 2.334 179.125 176.870 -0.131 0.000 1.073 57 L CA 1.526 56.305 54.840 -0.103 0.000 0.745 57 L CB -0.351 41.675 42.059 -0.055 0.000 0.894 57 L HN 0.159 nan 8.230 nan 0.000 0.432 58 M N -1.247 118.292 119.600 -0.102 0.000 2.108 58 M HA -0.216 4.263 4.480 -0.002 0.000 0.261 58 M C 1.953 178.257 176.300 0.007 0.000 1.066 58 M CA 2.101 57.348 55.300 -0.088 0.000 1.107 58 M CB -0.054 32.515 32.600 -0.052 0.000 1.356 58 M HN 0.325 nan 8.290 nan 0.000 0.406 59 S N -0.037 115.625 115.700 -0.064 0.000 2.522 59 S HA 0.056 4.524 4.470 -0.002 0.000 0.227 59 S C 1.569 176.082 174.600 -0.144 0.000 0.986 59 S CA 0.572 58.708 58.200 -0.106 0.000 0.929 59 S CB -0.228 62.857 63.200 -0.191 0.000 0.769 59 S HN 0.563 nan 8.310 nan 0.000 0.529 60 I N 0.874 121.450 120.570 0.010 0.000 3.968 60 I HA 0.249 4.418 4.170 -0.002 0.000 0.328 60 I C -0.417 175.996 176.117 0.493 0.000 1.290 60 I CA 0.033 61.486 61.300 0.255 0.000 1.163 60 I CB 0.348 38.422 38.000 0.124 0.000 1.024 60 I HN 0.095 nan 8.210 nan 0.000 0.413 61 I N 4.111 124.828 120.570 0.244 0.000 2.581 61 I HA 0.050 4.219 4.170 -0.002 0.000 0.285 61 I C -2.117 174.115 176.117 0.191 0.000 1.129 61 I CA -1.413 59.969 61.300 0.137 0.000 1.397 61 I CB -0.110 37.791 38.000 -0.164 0.000 1.399 61 I HN -0.070 nan 8.210 nan 0.000 0.537 62 P HA 0.053 nan 4.420 nan 0.000 0.271 62 P C -0.644 176.589 177.300 -0.112 0.000 1.218 62 P CA -0.420 62.566 63.100 -0.189 0.000 0.780 62 P CB 0.580 32.156 31.700 -0.208 0.000 0.901 63 K N 1.839 122.130 120.400 -0.182 0.000 2.218 63 K HA 0.382 4.701 4.320 -0.002 0.000 0.276 63 K C 0.602 177.149 176.600 -0.088 0.000 1.022 63 K CA 0.021 56.239 56.287 -0.115 0.000 0.946 63 K CB -0.194 32.236 32.500 -0.116 0.000 1.000 63 K HN 0.712 nan 8.250 nan 0.000 0.468 64 G N 4.300 113.072 108.800 -0.047 0.000 2.393 64 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.299 64 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.299 64 G C -0.076 174.810 174.900 -0.023 0.000 0.990 64 G CA 0.389 45.471 45.100 -0.030 0.000 1.118 64 G HN 0.521 nan 8.290 nan 0.000 0.513 65 M N -0.074 119.528 119.600 0.003 0.000 2.247 65 M HA 0.248 4.727 4.480 -0.002 0.000 0.326 65 M C 0.431 176.741 176.300 0.016 0.000 1.134 65 M CA -0.476 54.831 55.300 0.012 0.000 1.136 65 M CB 0.785 33.416 32.600 0.052 0.000 1.454 65 M HN 0.160 nan 8.290 nan 0.000 0.467 66 D N 1.935 122.342 120.400 0.012 0.000 2.522 66 D HA 0.172 4.811 4.640 -0.002 0.000 0.218 66 D C 0.804 177.116 176.300 0.020 0.000 1.149 66 D CA -0.261 53.745 54.000 0.010 0.000 0.981 66 D CB 0.545 41.348 40.800 0.005 0.000 1.041 66 D HN 0.352 nan 8.370 nan 0.000 0.518 67 V N 3.420 123.348 119.914 0.022 0.000 2.233 67 V HA -0.332 3.786 4.120 -0.002 0.000 0.252 67 V C 2.498 178.604 176.094 0.019 0.000 1.063 67 V CA 1.692 64.007 62.300 0.025 0.000 1.032 67 V CB -0.426 31.399 31.823 0.004 0.000 0.645 67 V HN 0.547 nan 8.190 nan 0.000 0.446 68 Q N -0.394 119.411 119.800 0.008 0.000 2.096 68 Q HA -0.161 4.178 4.340 -0.002 0.000 0.204 68 Q C 2.375 178.384 176.000 0.016 0.000 0.982 68 Q CA 2.055 57.863 55.803 0.008 0.000 0.850 68 Q CB -0.763 27.976 28.738 0.003 0.000 0.901 68 Q HN 0.704 nan 8.270 nan 0.000 0.422 69 A N -0.507 122.323 122.820 0.016 0.000 2.121 69 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 69 A C 2.183 179.783 177.584 0.027 0.000 1.154 69 A CA 0.992 53.040 52.037 0.018 0.000 0.679 69 A CB -0.351 18.657 19.000 0.013 0.000 0.795 69 A HN 0.435 nan 8.150 nan 0.000 0.458 70 C N -1.076 118.244 119.300 0.035 0.000 2.780 70 C HA 0.149 4.608 4.460 -0.002 0.000 0.267 70 C C 2.829 177.853 174.990 0.057 0.000 1.266 70 C CA 0.504 59.552 59.018 0.050 0.000 1.709 70 C CB -0.892 26.886 27.740 0.064 0.000 1.975 70 C HN 0.604 nan 8.230 nan 0.000 0.582 71 S N 0.987 116.715 115.700 0.046 0.000 2.382 71 S HA 0.000 4.469 4.470 -0.002 0.000 0.228 71 S C 1.417 176.045 174.600 0.048 0.000 1.027 71 S CA 1.006 59.234 58.200 0.047 0.000 0.991 71 S CB -0.372 62.848 63.200 0.032 0.000 0.823 71 S HN 0.752 nan 8.310 nan 0.000 0.469 72 G N 0.840 109.665 108.800 0.041 0.000 2.664 72 G HA2 0.452 4.411 3.960 -0.002 0.000 0.242 72 G HA3 0.452 4.411 3.960 -0.002 0.000 0.242 72 G C -0.053 174.873 174.900 0.044 0.000 1.225 72 G CA -0.181 44.942 45.100 0.039 0.000 0.849 72 G HN 0.507 nan 8.290 nan 0.000 0.581 73 A N -0.315 122.530 122.820 0.041 0.000 2.522 73 A HA 0.511 4.830 4.320 -0.002 0.000 0.256 73 A C 1.710 179.318 177.584 0.041 0.000 1.086 73 A CA 1.119 53.181 52.037 0.042 0.000 0.763 73 A CB -0.535 18.487 19.000 0.037 0.000 1.024 73 A HN 2.589 nan 8.150 nan 0.000 0.502 74 G N 1.081 109.909 108.800 0.046 0.000 2.189 74 G HA2 -0.358 3.600 3.960 -0.002 0.000 0.267 74 G HA3 -0.358 3.600 3.960 -0.002 0.000 0.267 74 G C 1.044 175.974 174.900 0.049 0.000 0.975 74 G CA 0.707 45.835 45.100 0.047 0.000 0.644 74 G HN 1.037 nan 8.290 nan 0.000 0.537 75 C N -0.064 119.265 119.300 0.048 0.000 2.456 75 C HA 0.337 4.796 4.460 -0.002 0.000 0.279 75 C C 1.607 176.631 174.990 0.056 0.000 1.427 75 C CA 0.555 59.601 59.018 0.046 0.000 1.778 75 C CB -0.969 26.795 27.740 0.040 0.000 1.842 75 C HN 0.549 nan 8.230 nan 0.000 0.531 76 L N 2.889 124.156 121.223 0.074 0.000 2.302 76 L HA 0.262 4.601 4.340 -0.002 0.000 0.285 76 L C 0.077 177.015 176.870 0.113 0.000 1.090 76 L CA -0.042 54.856 54.840 0.097 0.000 0.866 76 L CB -0.220 41.915 42.059 0.127 0.000 1.244 76 L HN 0.223 nan 8.230 nan 0.000 0.435 77 N N 4.031 122.782 118.700 0.084 0.000 2.508 77 N HA -0.084 4.655 4.740 -0.002 0.000 0.253 77 N C 0.799 176.371 175.510 0.104 0.000 1.145 77 N CA 0.127 53.228 53.050 0.085 0.000 0.973 77 N CB 0.300 38.811 38.487 0.041 0.000 1.305 77 N HN 0.600 nan 8.380 nan 0.000 0.506 78 F N 6.167 126.120 119.950 0.005 0.000 2.043 78 F HA -0.070 4.456 4.527 -0.002 0.000 0.297 78 F C -0.861 174.924 175.800 -0.025 0.000 1.121 78 F CA 1.492 59.490 58.000 -0.003 0.000 1.199 78 F CB -0.926 38.087 39.000 0.021 0.000 0.968 78 F HN 0.439 nan 8.300 nan 0.000 0.478 79 P HA -0.172 nan 4.420 nan 0.000 0.216 79 P C 1.429 178.631 177.300 -0.163 0.000 1.150 79 P CA 2.361 65.401 63.100 -0.100 0.000 0.837 79 P CB -0.335 31.384 31.700 0.031 0.000 0.786 80 A N -0.190 122.568 122.820 -0.103 0.000 1.897 80 A HA -0.174 4.145 4.320 -0.002 0.000 0.215 80 A C 2.169 179.659 177.584 -0.157 0.000 1.181 80 A CA 1.350 53.327 52.037 -0.100 0.000 0.620 80 A CB -0.963 18.008 19.000 -0.049 0.000 0.821 80 A HN 0.051 nan 8.150 nan 0.000 0.443 81 E N 0.390 120.474 120.200 -0.192 0.000 2.072 81 E HA -0.170 4.179 4.350 -0.002 0.000 0.191 81 E C 1.954 178.330 176.600 -0.374 0.000 0.985 81 E CA 1.484 57.747 56.400 -0.228 0.000 0.801 81 E CB -0.595 29.000 29.700 -0.174 0.000 0.750 81 E HN 0.894 nan 8.360 nan 0.000 0.452 82 I N -1.359 118.857 120.570 -0.590 0.000 3.334 82 I HA -0.062 4.107 4.170 -0.002 0.000 0.282 82 I C 1.663 177.496 176.117 -0.473 0.000 1.313 82 I CA 0.729 61.569 61.300 -0.767 0.000 1.396 82 I CB -0.143 37.160 38.000 -1.163 0.000 1.054 82 I HN -0.155 nan 8.210 nan 0.000 0.495 83 K N 1.774 121.991 120.400 -0.304 0.000 2.280 83 K HA -0.066 4.252 4.320 -0.002 0.000 0.202 83 K C 1.600 178.096 176.600 -0.172 0.000 1.047 83 K CA 1.157 57.331 56.287 -0.189 0.000 0.942 83 K CB -0.040 32.381 32.500 -0.132 0.000 0.739 83 K HN 0.450 nan 8.250 nan 0.000 0.457 84 K N 0.133 120.409 120.400 -0.207 0.000 2.444 84 K HA 0.061 4.380 4.320 -0.002 0.000 0.193 84 K C 0.545 177.036 176.600 -0.181 0.000 1.024 84 K CA 0.230 56.420 56.287 -0.162 0.000 1.077 84 K CB 0.705 33.119 32.500 -0.143 0.000 0.833 84 K HN 0.280 nan 8.250 nan 0.000 0.517 85 G N 0.866 109.502 108.800 -0.274 0.000 2.582 85 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.222 85 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.222 85 G C -1.060 173.580 174.900 -0.433 0.000 1.311 85 G CA -0.971 43.986 45.100 -0.239 0.000 0.915 85 G HN 0.083 nan 8.290 nan 0.000 0.528 86 F N 0.523 120.431 119.950 -0.071 0.000 2.508 86 F HA 0.650 5.177 4.527 -0.001 0.000 0.325 86 F C 1.463 177.203 175.800 -0.100 0.000 1.090 86 F CA -0.374 57.584 58.000 -0.070 0.000 0.945 86 F CB 2.257 41.239 39.000 -0.029 0.000 1.156 86 F HN 0.682 nan 8.300 nan 0.000 0.463 87 K N 1.626 122.021 120.400 -0.008 0.000 2.057 87 K HA -0.104 4.215 4.320 -0.002 0.000 0.207 87 K C -0.466 175.923 176.600 -0.352 0.000 1.049 87 K CA 1.522 57.646 56.287 -0.271 0.000 0.931 87 K CB 0.052 32.247 32.500 -0.508 0.000 0.714 87 K HN 0.520 nan 8.250 nan 0.000 0.440 88 Y N 0.344 120.698 120.300 0.091 0.000 2.409 88 Y HA 0.208 4.756 4.550 -0.002 0.000 0.339 88 Y C 0.546 176.475 175.900 0.049 0.000 1.033 88 Y CA -1.025 57.111 58.100 0.059 0.000 1.094 88 Y CB 1.752 40.228 38.460 0.026 0.000 1.210 88 Y HN 0.010 nan 8.280 nan 0.000 0.456 89 T N -2.132 112.551 114.554 0.216 0.000 2.922 89 T HA 0.642 4.991 4.350 -0.002 0.000 0.281 89 T C 1.246 176.002 174.700 0.094 0.000 1.005 89 T CA -0.276 61.893 62.100 0.115 0.000 0.982 89 T CB 1.280 70.203 68.868 0.091 0.000 1.158 89 T HN 0.667 nan 8.240 nan 0.000 0.566 90 A N -0.252 122.594 122.820 0.045 0.000 1.908 90 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 90 A C 2.386 180.025 177.584 0.092 0.000 1.181 90 A CA 2.089 54.146 52.037 0.034 0.000 0.627 90 A CB -1.312 17.681 19.000 -0.011 0.000 0.818 90 A HN 0.955 nan 8.150 nan 0.000 0.445 91 Q N -0.525 119.332 119.800 0.095 0.000 2.124 91 Q HA -0.226 4.113 4.340 -0.002 0.000 0.202 91 Q C 1.190 177.318 176.000 0.213 0.000 0.977 91 Q CA 1.730 57.627 55.803 0.156 0.000 0.850 91 Q CB -0.168 28.636 28.738 0.111 0.000 0.901 91 Q HN 0.648 nan 8.270 nan 0.000 0.429 92 D N -0.243 120.257 120.400 0.168 0.000 2.097 92 D HA -0.145 4.493 4.640 -0.002 0.000 0.195 92 D C 2.007 178.377 176.300 0.117 0.000 0.989 92 D CA 1.296 55.382 54.000 0.143 0.000 0.827 92 D CB -0.232 40.682 40.800 0.189 0.000 0.966 92 D HN 0.152 nan 8.370 nan 0.000 0.456 93 V N 1.206 121.201 119.914 0.134 0.000 2.332 93 V HA -0.244 3.875 4.120 -0.002 0.000 0.248 93 V C 2.231 178.479 176.094 0.257 0.000 1.055 93 V CA 1.343 63.750 62.300 0.180 0.000 1.038 93 V CB -0.628 31.228 31.823 0.056 0.000 0.651 93 V HN 0.067 nan 8.190 nan 0.000 0.450 94 F N 1.062 121.059 119.950 0.079 0.000 2.095 94 F HA -0.235 4.291 4.527 -0.002 0.000 0.298 94 F C 2.505 178.353 175.800 0.079 0.000 1.104 94 F CA 2.029 60.074 58.000 0.074 0.000 1.232 94 F CB -0.403 38.620 39.000 0.038 0.000 0.987 94 F HN 0.155 nan 8.300 nan 0.000 0.475 95 Q N -0.168 119.646 119.800 0.024 0.000 2.226 95 Q HA -0.176 4.163 4.340 -0.002 0.000 0.204 95 Q C 2.221 178.145 176.000 -0.127 0.000 0.975 95 Q CA 1.285 57.027 55.803 -0.102 0.000 0.866 95 Q CB -0.105 28.651 28.738 0.031 0.000 0.915 95 Q HN 0.422 nan 8.270 nan 0.000 0.440 96 I N 1.070 121.607 120.570 -0.054 0.000 2.202 96 I HA -0.239 3.930 4.170 -0.002 0.000 0.242 96 I C 1.797 177.820 176.117 -0.157 0.000 1.091 96 I CA 1.341 62.562 61.300 -0.131 0.000 1.368 96 I CB -1.021 36.870 38.000 -0.182 0.000 1.058 96 I HN 0.222 nan 8.210 nan 0.000 0.410 97 D N 0.592 120.980 120.400 -0.020 0.000 2.104 97 D HA -0.240 4.398 4.640 -0.002 0.000 0.194 97 D C 2.071 178.268 176.300 -0.170 0.000 0.994 97 D CA 1.382 55.370 54.000 -0.019 0.000 0.830 97 D CB 0.012 40.847 40.800 0.059 0.000 0.959 97 D HN 0.442 nan 8.370 nan 0.000 0.452 98 E N 0.427 120.423 120.200 -0.339 0.000 2.031 98 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 98 E C 2.042 178.526 176.600 -0.192 0.000 0.994 98 E CA 1.063 57.258 56.400 -0.341 0.000 0.800 98 E CB 0.015 29.393 29.700 -0.538 0.000 0.752 98 E HN 0.148 nan 8.360 nan 0.000 0.447 99 A N 1.156 123.874 122.820 -0.170 0.000 1.902 99 A HA -0.109 4.209 4.320 -0.002 0.000 0.217 99 A C 2.383 179.899 177.584 -0.114 0.000 1.181 99 A CA 1.906 53.871 52.037 -0.120 0.000 0.623 99 A CB -0.787 18.148 19.000 -0.108 0.000 0.818 99 A HN 0.417 nan 8.150 nan 0.000 0.443 100 A N 0.074 122.812 122.820 -0.137 0.000 1.930 100 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 100 A C 1.836 179.366 177.584 -0.091 0.000 1.175 100 A CA 1.646 53.606 52.037 -0.128 0.000 0.627 100 A CB -0.593 18.302 19.000 -0.176 0.000 0.815 100 A HN 0.527 nan 8.150 nan 0.000 0.443 101 N N -0.032 118.616 118.700 -0.087 0.000 2.364 101 N HA -0.106 4.633 4.740 -0.002 0.000 0.183 101 N C 1.638 177.117 175.510 -0.051 0.000 1.022 101 N CA 1.026 54.040 53.050 -0.060 0.000 0.883 101 N CB -0.341 38.110 38.487 -0.060 0.000 0.965 101 N HN 0.563 nan 8.380 nan 0.000 0.438 102 R N -0.251 120.214 120.500 -0.059 0.000 2.193 102 R HA 0.169 4.508 4.340 -0.002 0.000 0.213 102 R C 0.503 176.779 176.300 -0.041 0.000 1.055 102 R CA 0.275 56.347 56.100 -0.046 0.000 0.995 102 R CB 0.138 30.410 30.300 -0.048 0.000 0.893 102 R HN 0.125 nan 8.270 nan 0.000 0.459 103 L N 1.727 122.921 121.223 -0.048 0.000 2.416 103 L HA 0.342 4.681 4.340 -0.002 0.000 0.262 103 L C -1.822 175.026 176.870 -0.037 0.000 1.093 103 L CA -2.458 52.355 54.840 -0.044 0.000 0.801 103 L CB 0.378 42.404 42.059 -0.054 0.000 1.191 103 L HN -0.088 nan 8.230 nan 0.000 0.459 104 P HA 0.066 nan 4.420 nan 0.000 0.271 104 P C -2.245 175.040 177.300 -0.025 0.000 1.233 104 P CA -1.150 61.935 63.100 -0.025 0.000 0.789 104 P CB -0.142 31.543 31.700 -0.024 0.000 0.951 105 P HA -0.148 nan 4.420 nan 0.000 0.229 105 P C 0.357 177.655 177.300 -0.004 0.000 1.150 105 P CA 1.123 64.217 63.100 -0.009 0.000 0.765 105 P CB -0.085 31.614 31.700 -0.002 0.000 0.783 106 D N -0.703 119.690 120.400 -0.011 0.000 2.219 106 D HA -0.113 4.526 4.640 -0.002 0.000 0.205 106 D C 1.100 177.390 176.300 -0.017 0.000 0.970 106 D CA 0.911 54.904 54.000 -0.011 0.000 0.851 106 D CB -0.590 40.190 40.800 -0.034 0.000 0.943 106 D HN 0.190 nan 8.370 nan 0.000 0.488 107 Q N 0.960 120.740 119.800 -0.033 0.000 2.286 107 Q HA 0.147 4.486 4.340 -0.002 0.000 0.267 107 Q C -0.541 175.433 176.000 -0.044 0.000 1.028 107 Q CA -0.207 55.566 55.803 -0.050 0.000 0.901 107 Q CB 0.696 29.392 28.738 -0.070 0.000 1.183 107 Q HN -0.022 nan 8.270 nan 0.000 0.392 108 S N 3.759 119.444 115.700 -0.024 0.000 2.525 108 S HA 0.258 4.727 4.470 -0.002 0.000 0.278 108 S C 0.527 175.013 174.600 -0.189 0.000 1.234 108 S CA -0.520 57.657 58.200 -0.038 0.000 1.058 108 S CB 0.695 63.950 63.200 0.092 0.000 0.983 108 S HN 0.781 nan 8.310 nan 0.000 0.495 109 K N 2.743 122.944 120.400 -0.332 0.000 2.097 109 K HA -0.029 4.290 4.320 -0.002 0.000 0.205 109 K C 2.198 178.248 176.600 -0.916 0.000 1.050 109 K CA 1.285 57.137 56.287 -0.724 0.000 0.938 109 K CB -0.247 31.687 32.500 -0.944 0.000 0.718 109 K HN 0.546 nan 8.250 nan 0.000 0.442 110 S N 1.275 116.604 115.700 -0.618 0.000 2.382 110 S HA -0.192 4.277 4.470 -0.002 0.000 0.228 110 S C 1.980 176.496 174.600 -0.141 0.000 1.027 110 S CA 1.325 59.351 58.200 -0.289 0.000 0.991 110 S CB -0.139 63.043 63.200 -0.030 0.000 0.823 110 S HN 0.261 nan 8.310 nan 0.000 0.469 111 Q N 1.392 121.134 119.800 -0.097 0.000 2.084 111 Q HA 0.014 4.353 4.340 -0.002 0.000 0.202 111 Q C 2.034 177.997 176.000 -0.060 0.000 0.978 111 Q CA 1.581 57.379 55.803 -0.008 0.000 0.844 111 Q CB -0.399 28.372 28.738 0.056 0.000 0.898 111 Q HN 0.582 nan 8.270 nan 0.000 0.426 112 M N -0.934 118.573 119.600 -0.156 0.000 2.117 112 M HA -0.159 4.319 4.480 -0.002 0.000 0.262 112 M C 2.028 178.244 176.300 -0.141 0.000 1.065 112 M CA 1.620 56.825 55.300 -0.159 0.000 1.114 112 M CB -0.172 32.289 32.600 -0.232 0.000 1.361 112 M HN 0.452 nan 8.290 nan 0.000 0.408 113 M N 0.707 120.180 119.600 -0.211 0.000 2.086 113 M HA -0.191 4.288 4.480 -0.002 0.000 0.261 113 M C 1.877 178.215 176.300 0.063 0.000 1.067 113 M CA 1.918 57.149 55.300 -0.115 0.000 1.116 113 M CB -0.769 31.776 32.600 -0.092 0.000 1.348 113 M HN 0.392 nan 8.290 nan 0.000 0.407 114 I N 0.548 121.182 120.570 0.108 0.000 2.226 114 I HA -0.313 3.856 4.170 -0.002 0.000 0.245 114 I C 1.860 178.076 176.117 0.165 0.000 1.100 114 I CA 1.306 62.740 61.300 0.222 0.000 1.374 114 I CB -0.721 37.390 38.000 0.185 0.000 1.057 114 I HN 0.248 nan 8.210 nan 0.000 0.413 115 D N 0.461 120.909 120.400 0.081 0.000 2.149 115 D HA -0.216 4.423 4.640 -0.002 0.000 0.198 115 D C 2.033 178.379 176.300 0.077 0.000 0.990 115 D CA 1.173 55.205 54.000 0.053 0.000 0.839 115 D CB -0.121 40.686 40.800 0.013 0.000 0.948 115 D HN 0.285 nan 8.370 nan 0.000 0.460 116 E N -0.375 119.881 120.200 0.094 0.000 2.028 116 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 116 E C 1.821 178.583 176.600 0.270 0.000 0.988 116 E CA 0.838 57.315 56.400 0.129 0.000 0.799 116 E CB -0.364 29.372 29.700 0.061 0.000 0.755 116 E HN 0.290 nan 8.360 nan 0.000 0.447 117 W N 2.593 123.954 121.300 0.103 0.000 2.381 117 W HA -0.119 4.541 4.660 -0.001 0.000 0.301 117 W C 1.862 178.455 176.519 0.123 0.000 1.205 117 W CA 2.403 59.860 57.345 0.187 0.000 1.285 117 W CB -0.519 29.064 29.460 0.205 0.000 1.133 117 W HN 0.175 nan 8.180 nan 0.000 0.521 118 K N -0.581 119.833 120.400 0.024 0.000 2.211 118 K HA -0.169 4.150 4.320 -0.002 0.000 0.204 118 K C 1.254 177.781 176.600 -0.120 0.000 1.047 118 K CA 2.053 58.237 56.287 -0.172 0.000 0.935 118 K CB -1.026 31.420 32.500 -0.091 0.000 0.728 118 K HN 0.240 nan 8.250 nan 0.000 0.452 119 T N -1.414 113.127 114.554 -0.022 0.000 3.092 119 T HA 0.120 4.469 4.350 -0.002 0.000 0.258 119 T C 0.660 175.373 174.700 0.022 0.000 1.031 119 T CA -0.257 61.838 62.100 -0.008 0.000 0.925 119 T CB 0.127 69.003 68.868 0.013 0.000 1.036 119 T HN 0.297 nan 8.240 nan 0.000 0.544 120 S N 0.528 116.259 115.700 0.052 0.000 2.655 120 S HA 0.703 5.172 4.470 -0.002 0.000 0.265 120 S C 0.926 175.555 174.600 0.048 0.000 1.240 120 S CA -0.039 58.220 58.200 0.098 0.000 0.986 120 S CB 0.391 63.733 63.200 0.235 0.000 0.985 120 S HN 1.517 nan 8.310 nan 0.000 0.562 121 G N 0.657 109.491 108.800 0.057 0.000 2.782 121 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.228 121 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.228 121 G C -0.609 174.300 174.900 0.015 0.000 1.372 121 G CA -0.298 44.821 45.100 0.032 0.000 0.862 121 G HN 0.921 nan 8.290 nan 0.000 0.547 122 K N -0.629 119.776 120.400 0.007 0.000 2.132 122 K HA 0.379 4.698 4.320 -0.002 0.000 0.240 122 K C 1.739 178.336 176.600 -0.005 0.000 1.036 122 K CA -0.231 56.057 56.287 0.002 0.000 0.888 122 K CB 0.466 32.966 32.500 0.001 0.000 1.071 122 K HN 0.469 nan 8.250 nan 0.000 0.502 123 L N 1.598 122.817 121.223 -0.006 0.000 2.051 123 L HA -0.256 4.083 4.340 -0.002 0.000 0.214 123 L C 1.178 178.039 176.870 -0.015 0.000 1.076 123 L CA 2.012 56.846 54.840 -0.010 0.000 0.758 123 L CB -0.395 41.660 42.059 -0.007 0.000 0.890 123 L HN 0.574 nan 8.230 nan 0.000 0.433 124 N N -0.950 117.743 118.700 -0.013 0.000 2.299 124 N HA -0.014 4.725 4.740 -0.002 0.000 0.187 124 N C 0.604 176.103 175.510 -0.018 0.000 1.099 124 N CA 0.236 53.278 53.050 -0.015 0.000 0.867 124 N CB 0.211 38.693 38.487 -0.009 0.000 0.974 124 N HN 0.335 nan 8.380 nan 0.000 0.477 125 E N 0.726 120.917 120.200 -0.016 0.000 2.349 125 E HA 0.135 4.484 4.350 -0.002 0.000 0.201 125 E C -0.239 176.340 176.600 -0.035 0.000 1.087 125 E CA -0.107 56.285 56.400 -0.014 0.000 1.128 125 E CB 0.069 29.770 29.700 0.002 0.000 1.188 125 E HN 0.033 nan 8.360 nan 0.000 0.445 126 R N 0.948 121.411 120.500 -0.063 0.000 2.340 126 R HA 0.262 4.601 4.340 -0.002 0.000 0.300 126 R C -2.341 173.846 176.300 -0.188 0.000 1.069 126 R CA -2.500 53.527 56.100 -0.121 0.000 0.984 126 R CB -0.392 29.843 30.300 -0.108 0.000 1.003 126 R HN -0.009 nan 8.270 nan 0.000 0.459 127 P HA -0.036 nan 4.420 nan 0.000 0.265 127 P C -0.093 176.994 177.300 -0.355 0.000 1.187 127 P CA 0.483 63.271 63.100 -0.519 0.000 0.766 127 P CB 0.532 31.387 31.700 -1.409 0.000 0.820 128 T N -1.751 112.674 114.554 -0.215 0.000 2.940 128 T HA 0.297 4.646 4.350 -0.002 0.000 0.288 128 T C 1.070 175.738 174.700 -0.054 0.000 1.045 128 T CA -0.774 61.255 62.100 -0.118 0.000 1.018 128 T CB 0.579 69.418 68.868 -0.048 0.000 1.151 128 T HN -0.028 nan 8.240 nan 0.000 0.529 129 V N 1.300 121.208 119.914 -0.010 0.000 2.407 129 V HA -0.023 4.096 4.120 -0.002 0.000 0.248 129 V C 2.824 178.978 176.094 0.101 0.000 1.055 129 V CA 2.524 64.872 62.300 0.081 0.000 1.049 129 V CB -1.411 30.481 31.823 0.114 0.000 0.662 129 V HN 1.110 nan 8.190 nan 0.000 0.455 130 G N -0.473 108.372 108.800 0.075 0.000 2.402 130 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.216 130 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.216 130 G C 1.663 176.620 174.900 0.095 0.000 1.162 130 G CA 1.155 46.302 45.100 0.079 0.000 0.777 130 G HN 0.385 nan 8.290 nan 0.000 0.539 131 V N 0.750 120.726 119.914 0.103 0.000 2.358 131 V HA -0.106 4.012 4.120 -0.002 0.000 0.246 131 V C 2.664 178.900 176.094 0.236 0.000 1.047 131 V CA 1.575 63.972 62.300 0.162 0.000 1.035 131 V CB -0.375 31.550 31.823 0.171 0.000 0.658 131 V HN 0.373 nan 8.190 nan 0.000 0.452 132 L N -0.018 121.352 121.223 0.246 0.000 2.012 132 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 132 L C 2.231 179.209 176.870 0.181 0.000 1.073 132 L CA 2.085 57.115 54.840 0.317 0.000 0.748 132 L CB -0.768 41.452 42.059 0.268 0.000 0.891 132 L HN 0.283 nan 8.230 nan 0.000 0.431 133 L N -0.288 121.009 121.223 0.124 0.000 1.989 133 L HA -0.268 4.071 4.340 -0.002 0.000 0.211 133 L C 2.552 179.448 176.870 0.043 0.000 1.071 133 L CA 2.032 56.913 54.840 0.068 0.000 0.749 133 L CB -0.849 41.249 42.059 0.064 0.000 0.890 133 L HN 0.478 nan 8.230 nan 0.000 0.431 134 Q N -0.912 118.926 119.800 0.064 0.000 2.124 134 Q HA -0.188 4.151 4.340 -0.002 0.000 0.202 134 Q C 2.276 178.275 176.000 -0.000 0.000 0.977 134 Q CA 1.856 57.684 55.803 0.041 0.000 0.850 134 Q CB -0.246 28.536 28.738 0.074 0.000 0.901 134 Q HN 0.547 nan 8.270 nan 0.000 0.429 135 L N 0.078 121.329 121.223 0.046 0.000 2.109 135 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 135 L C 2.233 179.050 176.870 -0.089 0.000 1.086 135 L CA 0.695 55.535 54.840 0.000 0.000 0.760 135 L CB -0.343 41.777 42.059 0.101 0.000 0.910 135 L HN 0.268 nan 8.230 nan 0.000 0.437 136 L N -0.863 120.323 121.223 -0.062 0.000 2.046 136 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 136 L C 2.534 179.233 176.870 -0.286 0.000 1.077 136 L CA 0.959 55.719 54.840 -0.134 0.000 0.747 136 L CB -0.491 41.522 42.059 -0.078 0.000 0.896 136 L HN 0.068 nan 8.230 nan 0.000 0.432 137 V N -0.528 119.232 119.914 -0.256 0.000 2.295 137 V HA -0.306 3.813 4.120 -0.002 0.000 0.246 137 V C 2.422 178.310 176.094 -0.343 0.000 1.049 137 V CA 1.878 63.967 62.300 -0.352 0.000 1.024 137 V CB -0.499 31.254 31.823 -0.118 0.000 0.648 137 V HN 0.447 nan 8.190 nan 0.000 0.447 138 Q N 0.907 120.539 119.800 -0.281 0.000 2.135 138 Q HA -0.126 4.212 4.340 -0.002 0.000 0.204 138 Q C 1.852 177.641 176.000 -0.353 0.000 0.981 138 Q CA 2.106 57.688 55.803 -0.370 0.000 0.856 138 Q CB -0.487 27.880 28.738 -0.619 0.000 0.902 138 Q HN 0.620 nan 8.270 nan 0.000 0.425 139 A N -0.322 122.310 122.820 -0.313 0.000 2.251 139 A HA 0.097 4.416 4.320 -0.002 0.000 0.209 139 A C -0.055 177.373 177.584 -0.261 0.000 1.187 139 A CA 0.530 52.418 52.037 -0.248 0.000 0.823 139 A CB -0.243 18.639 19.000 -0.197 0.000 0.846 139 A HN 0.518 nan 8.150 nan 0.000 0.486 140 E N -1.320 118.638 120.200 -0.403 0.000 2.637 140 E HA -0.189 4.159 4.350 -0.002 0.000 0.265 140 E C -0.723 175.572 176.600 -0.508 0.000 1.073 140 E CA 0.444 56.521 56.400 -0.538 0.000 0.778 140 E CB -1.926 27.741 29.700 -0.055 0.000 1.362 140 E HN 0.648 nan 8.360 nan 0.000 0.413 141 L N 0.995 121.917 121.223 -0.502 0.000 2.466 141 L HA 0.216 4.555 4.340 -0.002 0.000 0.248 141 L C 1.051 177.747 176.870 -0.291 0.000 1.240 141 L CA -0.384 54.295 54.840 -0.267 0.000 1.180 141 L CB -0.332 41.622 42.059 -0.176 0.000 1.413 141 L HN 0.062 nan 8.230 nan 0.000 0.406 142 F N -0.185 119.755 119.950 -0.016 0.000 2.234 142 F HA -0.173 4.353 4.527 -0.002 0.000 0.299 142 F C 2.521 178.324 175.800 0.004 0.000 1.087 142 F CA 1.019 59.015 58.000 -0.007 0.000 1.340 142 F CB -0.293 38.701 39.000 -0.010 0.000 1.031 142 F HN 0.348 nan 8.300 nan 0.000 0.500 143 S N 0.012 115.796 115.700 0.140 0.000 2.368 143 S HA -0.192 4.276 4.470 -0.002 0.000 0.225 143 S C 2.370 177.011 174.600 0.069 0.000 1.030 143 S CA 1.126 59.377 58.200 0.086 0.000 0.999 143 S CB -0.646 62.577 63.200 0.038 0.000 0.844 143 S HN 0.382 nan 8.310 nan 0.000 0.459 144 A N 1.420 124.259 122.820 0.031 0.000 1.897 144 A HA 0.250 4.569 4.320 -0.002 0.000 0.215 144 A C 2.353 179.972 177.584 0.058 0.000 1.181 144 A CA 1.490 53.547 52.037 0.033 0.000 0.620 144 A CB -1.066 17.933 19.000 -0.002 0.000 0.821 144 A HN 0.494 nan 8.150 nan 0.000 0.443 145 A N 0.277 123.106 122.820 0.015 0.000 1.902 145 A HA -0.188 4.130 4.320 -0.002 0.000 0.217 145 A C 1.746 179.362 177.584 0.054 0.000 1.181 145 A CA 1.971 54.015 52.037 0.011 0.000 0.623 145 A CB -0.623 18.354 19.000 -0.039 0.000 0.818 145 A HN 0.449 nan 8.150 nan 0.000 0.443 146 D N -1.051 119.415 120.400 0.110 0.000 2.117 146 D HA -0.134 4.505 4.640 -0.002 0.000 0.197 146 D C 1.602 177.940 176.300 0.062 0.000 0.987 146 D CA 1.302 55.361 54.000 0.098 0.000 0.829 146 D CB -0.511 40.361 40.800 0.119 0.000 0.961 146 D HN 0.462 nan 8.370 nan 0.000 0.460 147 F N 1.584 121.497 119.950 -0.063 0.000 2.069 147 F HA -0.238 4.288 4.527 -0.002 0.000 0.298 147 F C 2.204 177.869 175.800 -0.224 0.000 1.113 147 F CA 1.151 59.080 58.000 -0.118 0.000 1.214 147 F CB -0.496 38.416 39.000 -0.146 0.000 0.978 147 F HN -0.201 nan 8.300 nan 0.000 0.474 148 V N 0.763 120.448 119.914 -0.383 0.000 2.287 148 V HA -0.342 3.777 4.120 -0.002 0.000 0.248 148 V C 2.775 178.695 176.094 -0.291 0.000 1.053 148 V CA 1.983 63.912 62.300 -0.618 0.000 1.027 148 V CB -1.685 29.953 31.823 -0.308 0.000 0.646 148 V HN 0.534 nan 8.190 nan 0.000 0.447 149 A N -0.310 122.434 122.820 -0.128 0.000 1.858 149 A HA -0.165 4.153 4.320 -0.002 0.000 0.216 149 A C 2.217 179.774 177.584 -0.046 0.000 1.190 149 A CA 2.018 54.032 52.037 -0.038 0.000 0.617 149 A CB -0.574 18.428 19.000 0.003 0.000 0.827 149 A HN 0.491 nan 8.150 nan 0.000 0.443 150 L N -0.953 120.221 121.223 -0.081 0.000 2.027 150 L HA -0.143 4.196 4.340 -0.002 0.000 0.206 150 L C 2.525 179.340 176.870 -0.092 0.000 1.074 150 L CA 1.770 56.572 54.840 -0.063 0.000 0.745 150 L CB -0.515 41.521 42.059 -0.039 0.000 0.898 150 L HN 0.477 nan 8.230 nan 0.000 0.433 151 D N -0.424 119.832 120.400 -0.241 0.000 2.110 151 D HA -0.138 4.500 4.640 -0.002 0.000 0.202 151 D C 2.185 178.539 176.300 0.090 0.000 0.975 151 D CA 1.184 55.060 54.000 -0.205 0.000 0.839 151 D CB 0.262 40.658 40.800 -0.674 0.000 0.996 151 D HN 0.076 nan 8.370 nan 0.000 0.464 152 F N 0.829 120.658 119.950 -0.202 0.000 2.118 152 F HA 0.092 4.618 4.527 -0.002 0.000 0.293 152 F C 2.453 178.292 175.800 0.063 0.000 1.102 152 F CA 0.594 58.623 58.000 0.048 0.000 1.247 152 F CB -0.828 38.212 39.000 0.066 0.000 1.017 152 F HN -0.043 nan 8.300 nan 0.000 0.475 153 L N -1.024 120.328 121.223 0.215 0.000 2.554 153 L HA 0.096 4.435 4.340 -0.002 0.000 0.225 153 L C 0.550 177.454 176.870 0.058 0.000 1.104 153 L CA 0.311 55.225 54.840 0.123 0.000 0.866 153 L CB -0.494 41.629 42.059 0.106 0.000 1.047 153 L HN 0.194 nan 8.230 nan 0.000 0.468 154 N N 0.895 119.616 118.700 0.036 0.000 2.741 154 N HA -0.207 4.532 4.740 -0.002 0.000 0.250 154 N C -0.062 175.457 175.510 0.014 0.000 1.115 154 N CA 0.634 53.691 53.050 0.013 0.000 0.724 154 N CB -0.558 37.931 38.487 0.005 0.000 1.090 154 N HN 0.484 nan 8.380 nan 0.000 0.558 155 E N -0.669 119.542 120.200 0.019 0.000 2.254 155 E HA 0.445 4.794 4.350 -0.002 0.000 0.261 155 E C -0.186 176.424 176.600 0.016 0.000 1.051 155 E CA -0.759 55.654 56.400 0.021 0.000 0.902 155 E CB 0.913 30.631 29.700 0.029 0.000 1.168 155 E HN 0.167 nan 8.360 nan 0.000 0.423 156 S N 0.871 116.582 115.700 0.019 0.000 2.592 156 S HA 0.080 4.549 4.470 -0.002 0.000 0.271 156 S C -0.024 174.592 174.600 0.026 0.000 1.326 156 S CA -0.649 57.562 58.200 0.019 0.000 1.024 156 S CB 0.686 63.896 63.200 0.017 0.000 0.921 156 S HN 0.592 nan 8.310 nan 0.000 0.527 157 T N 1.321 115.892 114.554 0.028 0.000 2.937 157 T HA 0.213 4.562 4.350 -0.002 0.000 0.316 157 T C -2.575 172.161 174.700 0.059 0.000 1.079 157 T CA -1.231 60.897 62.100 0.047 0.000 1.131 157 T CB -0.613 68.282 68.868 0.045 0.000 1.000 157 T HN 0.232 nan 8.240 nan 0.000 0.549 158 P HA 0.342 nan 4.420 nan 0.000 0.267 158 P C -0.380 176.981 177.300 0.100 0.000 1.200 158 P CA -0.275 62.902 63.100 0.130 0.000 0.772 158 P CB 0.154 31.987 31.700 0.222 0.000 0.855 159 A N 3.592 126.456 122.820 0.075 0.000 2.462 159 A HA 0.249 4.568 4.320 -0.002 0.000 0.243 159 A C 0.420 177.997 177.584 -0.013 0.000 1.076 159 A CA -0.187 51.860 52.037 0.017 0.000 0.773 159 A CB 0.052 19.065 19.000 0.022 0.000 1.010 159 A HN 0.348 nan 8.150 nan 0.000 0.493 160 R N 1.546 121.957 120.500 -0.148 0.000 2.500 160 R HA 0.440 4.779 4.340 -0.002 0.000 0.275 160 R C -2.501 173.725 176.300 -0.124 0.000 1.051 160 R CA -2.013 53.903 56.100 -0.308 0.000 1.088 160 R CB -0.689 29.372 30.300 -0.398 0.000 1.063 160 R HN 0.506 nan 8.270 nan 0.000 0.511 161 P HA -0.025 nan 4.420 nan 0.000 0.270 161 P C 1.055 178.335 177.300 -0.033 0.000 1.223 161 P CA -0.298 62.799 63.100 -0.006 0.000 0.785 161 P CB 0.505 32.230 31.700 0.041 0.000 0.923 162 V N -1.852 118.054 119.914 -0.013 0.000 2.626 162 V HA -0.074 4.045 4.120 -0.002 0.000 0.252 162 V C 0.433 176.516 176.094 -0.018 0.000 1.067 162 V CA 1.747 64.036 62.300 -0.017 0.000 1.081 162 V CB -1.387 30.433 31.823 -0.006 0.000 0.686 162 V HN 0.646 nan 8.190 nan 0.000 0.468 163 D N -2.000 118.393 120.400 -0.011 0.000 2.636 163 D HA 0.669 5.308 4.640 -0.002 0.000 0.275 163 D C 0.162 176.460 176.300 -0.004 0.000 1.130 163 D CA 0.030 54.024 54.000 -0.009 0.000 1.031 163 D CB 1.040 41.838 40.800 -0.002 0.000 1.451 163 D HN 0.913 nan 8.370 nan 0.000 0.505 164 G N -0.646 108.153 108.800 -0.002 0.000 2.710 164 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.668 164 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.668 164 G C -1.820 173.081 174.900 0.001 0.000 1.320 164 G CA -0.374 44.729 45.100 0.006 0.000 0.860 164 G HN 0.614 nan 8.290 nan 0.000 0.538 165 P HA -0.030 nan 4.420 nan 0.000 0.222 165 P C 1.755 179.056 177.300 0.002 0.000 1.147 165 P CA 2.064 65.170 63.100 0.010 0.000 0.790 165 P CB -0.280 31.433 31.700 0.022 0.000 0.780 166 G N -0.052 108.755 108.800 0.010 0.000 2.511 166 G HA2 0.153 4.112 3.960 -0.002 0.000 0.217 166 G HA3 0.153 4.112 3.960 -0.002 0.000 0.217 166 G C 0.833 175.615 174.900 -0.196 0.000 1.133 166 G CA 0.446 45.496 45.100 -0.082 0.000 0.792 166 G HN 0.526 nan 8.290 nan 0.000 0.539 167 A N -0.137 122.615 122.820 -0.112 0.000 2.366 167 A HA 0.610 4.928 4.320 -0.002 0.000 0.249 167 A C 0.394 177.922 177.584 -0.092 0.000 1.084 167 A CA -0.440 51.532 52.037 -0.108 0.000 0.794 167 A CB 0.372 19.334 19.000 -0.062 0.000 1.034 167 A HN 0.239 nan 8.150 nan 0.000 0.491 168 L N 0.601 121.773 121.223 -0.086 0.000 2.476 168 L HA 0.239 4.578 4.340 -0.002 0.000 0.255 168 L C 0.070 176.913 176.870 -0.045 0.000 1.218 168 L CA -0.104 54.697 54.840 -0.066 0.000 0.819 168 L CB 0.364 42.386 42.059 -0.061 0.000 1.119 168 L HN 0.541 nan 8.230 nan 0.000 0.485 169 I N 0.597 121.146 120.570 -0.036 0.000 2.342 169 I HA 0.123 4.292 4.170 -0.002 0.000 0.291 169 I C -0.074 176.030 176.117 -0.022 0.000 1.010 169 I CA 0.094 61.378 61.300 -0.026 0.000 1.308 169 I CB 1.363 39.350 38.000 -0.022 0.000 1.400 169 I HN 0.507 nan 8.210 nan 0.000 0.488 170 S N 7.121 122.810 115.700 -0.019 0.000 2.475 170 S HA 0.692 5.161 4.470 -0.002 0.000 0.298 170 S C -0.311 174.281 174.600 -0.013 0.000 1.119 170 S CA -0.624 57.567 58.200 -0.016 0.000 1.085 170 S CB 1.380 64.571 63.200 -0.015 0.000 1.028 170 S HN 0.337 nan 8.310 nan 0.000 0.489 171 L N 1.761 122.977 121.223 -0.011 0.000 2.301 171 L HA 0.566 4.905 4.340 -0.002 0.000 0.264 171 L C 0.004 176.869 176.870 -0.008 0.000 1.016 171 L CA -0.854 53.981 54.840 -0.009 0.000 0.821 171 L CB 1.262 43.316 42.059 -0.009 0.000 1.346 171 L HN 0.452 nan 8.230 nan 0.000 0.429 172 E N 2.744 122.940 120.200 -0.007 0.000 2.427 172 E HA 0.335 4.684 4.350 -0.002 0.000 0.259 172 E C -0.565 176.032 176.600 -0.005 0.000 1.267 172 E CA -0.178 56.219 56.400 -0.006 0.000 1.425 172 E CB 0.255 29.952 29.700 -0.005 0.000 1.482 172 E HN 0.381 nan 8.360 nan 0.000 0.460 173 L N 1.039 122.259 121.223 -0.005 0.000 2.466 173 L HA 0.424 4.762 4.340 -0.002 0.000 0.257 173 L C -0.042 176.826 176.870 -0.004 0.000 1.189 173 L CA -0.543 54.294 54.840 -0.005 0.000 0.813 173 L CB 0.309 42.365 42.059 -0.005 0.000 1.118 173 L HN 0.157 nan 8.230 nan 0.000 0.471 174 L N 0.712 121.933 121.223 -0.004 0.000 2.700 174 L HA 0.368 4.707 4.340 -0.002 0.000 0.255 174 L C -1.199 175.669 176.870 -0.003 0.000 0.933 174 L CA -0.078 54.760 54.840 -0.003 0.000 0.920 174 L CB 2.031 44.088 42.059 -0.003 0.000 1.472 174 L HN 0.672 nan 8.230 nan 0.000 0.426 175 E N 0.000 120.198 120.200 -0.003 0.000 2.725 175 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 175 E CA 0.000 56.398 56.400 -0.002 0.000 0.976 175 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 175 E HN 0.000 nan 8.360 nan 0.000 0.440