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 2gtl_1_E DATA FIRST_RESID 5 DATA SEQUENCE DCcSYEDRRE IRHIWDDVWS SSFTDRRVAI VRAVFDDLFK HYPTSKALFE DATA SEQUENCE RVKIDEPESG EFKSHLVRVA NGLKLLINLL DDTLVLQSHL GHLADQHIQR DATA SEQUENCE KGVTKEYFRG IGEAFARVLP QVLSCFNVDA WNRcFHRLVA RIAKDLP 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.276 176.300 -0.040 0.000 2.045 5 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 5 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 6 C N 0.933 120.210 119.300 -0.039 0.000 2.417 6 C HA 0.625 5.085 4.460 -0.000 0.000 0.324 6 C C 0.889 175.854 174.990 -0.041 0.000 1.240 6 C CA -0.997 58.000 59.018 -0.034 0.000 1.632 6 C CB 1.069 28.795 27.740 -0.023 0.000 2.241 6 C HN 0.659 nan 8.230 nan 0.000 0.499 7 c N 5.034 123.604 118.600 -0.050 0.000 2.252 7 c HA 0.489 5.059 4.570 -0.000 0.000 0.342 7 c C 1.171 175.236 174.090 -0.040 0.000 1.110 7 c CA -0.010 56.281 56.329 -0.063 0.000 1.581 7 c CB -1.974 40.479 42.510 -0.095 0.000 2.087 7 c HN 1.062 nan 8.230 nan 0.000 0.500 8 S N 4.587 120.275 115.700 -0.020 0.000 2.589 8 S HA 0.086 4.556 4.470 -0.000 0.000 0.265 8 S C 0.688 175.314 174.600 0.042 0.000 1.342 8 S CA -0.126 58.088 58.200 0.024 0.000 1.005 8 S CB 0.282 63.500 63.200 0.030 0.000 0.909 8 S HN 0.838 nan 8.310 nan 0.000 0.555 9 Y N 1.512 121.797 120.300 -0.026 0.000 2.200 9 Y HA -0.034 4.516 4.550 -0.000 0.000 0.290 9 Y C 2.172 178.064 175.900 -0.015 0.000 1.137 9 Y CA 2.188 60.276 58.100 -0.021 0.000 1.163 9 Y CB -0.547 37.902 38.460 -0.017 0.000 0.988 9 Y HN 0.838 nan 8.280 nan 0.000 0.518 10 E N 0.268 120.601 120.200 0.221 0.000 2.058 10 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 10 E C 1.869 178.500 176.600 0.051 0.000 0.997 10 E CA 1.689 58.172 56.400 0.138 0.000 0.801 10 E CB -0.338 29.413 29.700 0.084 0.000 0.746 10 E HN 0.481 nan 8.360 nan 0.000 0.450 11 D N 0.178 120.588 120.400 0.018 0.000 2.123 11 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 11 D C 1.972 178.247 176.300 -0.041 0.000 0.992 11 D CA 0.940 54.932 54.000 -0.013 0.000 0.833 11 D CB -0.211 40.569 40.800 -0.032 0.000 0.954 11 D HN 0.102 nan 8.370 nan 0.000 0.455 12 R N 0.358 120.798 120.500 -0.100 0.000 2.080 12 R HA -0.114 4.226 4.340 -0.000 0.000 0.236 12 R C 2.427 178.664 176.300 -0.105 0.000 1.137 12 R CA 1.320 57.324 56.100 -0.162 0.000 0.943 12 R CB -0.163 29.950 30.300 -0.311 0.000 0.846 12 R HN 0.068 nan 8.270 nan 0.000 0.431 13 R N 0.810 121.255 120.500 -0.093 0.000 2.103 13 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 13 R C 1.979 178.322 176.300 0.071 0.000 1.142 13 R CA 1.665 57.766 56.100 0.002 0.000 0.960 13 R CB -0.055 30.283 30.300 0.063 0.000 0.858 13 R HN 0.152 nan 8.270 nan 0.000 0.439 14 E N 0.554 120.793 120.200 0.065 0.000 2.049 14 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 14 E C 2.050 178.765 176.600 0.191 0.000 1.007 14 E CA 1.759 58.224 56.400 0.108 0.000 0.809 14 E CB -0.253 29.486 29.700 0.065 0.000 0.749 14 E HN 0.478 nan 8.360 nan 0.000 0.450 15 I N 0.401 121.063 120.570 0.153 0.000 2.163 15 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 15 I C 2.702 178.965 176.117 0.243 0.000 1.081 15 I CA 0.855 62.292 61.300 0.229 0.000 1.353 15 I CB -0.328 37.733 38.000 0.101 0.000 1.054 15 I HN 0.003 nan 8.210 nan 0.000 0.407 16 R N -0.260 120.324 120.500 0.140 0.000 2.332 16 R HA -0.266 4.074 4.340 -0.000 0.000 0.239 16 R C 2.068 178.510 176.300 0.237 0.000 1.160 16 R CA 1.669 57.855 56.100 0.144 0.000 1.020 16 R CB -0.246 30.092 30.300 0.063 0.000 0.859 16 R HN 0.511 nan 8.270 nan 0.000 0.478 17 H N -0.750 118.422 119.070 0.171 0.000 2.393 17 H HA 0.169 4.725 4.556 0.000 0.000 0.307 17 H C 1.883 177.344 175.328 0.221 0.000 1.038 17 H CA 0.876 57.025 56.048 0.167 0.000 1.351 17 H CB -0.069 29.767 29.762 0.123 0.000 1.464 17 H HN 0.008 nan 8.280 nan 0.000 0.575 18 I N 0.149 120.892 120.570 0.289 0.000 2.185 18 I HA -0.378 3.792 4.170 -0.000 0.000 0.246 18 I C 2.285 178.571 176.117 0.283 0.000 1.088 18 I CA 1.547 63.023 61.300 0.293 0.000 1.347 18 I CB -0.406 37.880 38.000 0.475 0.000 1.041 18 I HN 0.535 nan 8.210 nan 0.000 0.415 19 W N 2.127 123.508 121.300 0.135 0.000 2.355 19 W HA -0.236 4.424 4.660 -0.000 0.000 0.309 19 W C 1.887 178.466 176.519 0.100 0.000 1.206 19 W CA 1.299 58.725 57.345 0.136 0.000 1.284 19 W CB -0.189 29.344 29.460 0.122 0.000 1.145 19 W HN 0.169 nan 8.180 nan 0.000 0.502 20 D N 0.152 120.629 120.400 0.130 0.000 2.393 20 D HA -0.194 4.446 4.640 -0.000 0.000 0.220 20 D C 1.143 177.384 176.300 -0.100 0.000 0.974 20 D CA 1.595 55.599 54.000 0.006 0.000 0.931 20 D CB -0.495 40.297 40.800 -0.012 0.000 0.889 20 D HN 0.277 nan 8.370 nan 0.000 0.512 21 D N -1.332 118.984 120.400 -0.140 0.000 2.338 21 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 21 D C 1.995 178.192 176.300 -0.171 0.000 0.997 21 D CA 0.402 54.316 54.000 -0.144 0.000 0.880 21 D CB 0.605 41.331 40.800 -0.122 0.000 0.980 21 D HN 0.103 nan 8.370 nan 0.000 0.509 22 V N -2.077 117.688 119.914 -0.248 0.000 2.575 22 V HA 0.125 4.245 4.120 -0.000 0.000 0.242 22 V C 1.170 177.055 176.094 -0.348 0.000 1.045 22 V CA 0.311 62.414 62.300 -0.328 0.000 1.065 22 V CB -0.550 30.999 31.823 -0.457 0.000 0.717 22 V HN 0.243 nan 8.190 nan 0.000 0.467 23 W N 2.750 123.641 121.300 -0.682 0.000 2.708 23 W HA 0.330 4.990 4.660 -0.000 0.000 0.440 23 W C 1.644 178.011 176.519 -0.253 0.000 0.688 23 W CA 0.300 57.337 57.345 -0.514 0.000 2.213 23 W CB 0.430 29.469 29.460 -0.702 0.000 1.209 23 W HN 0.649 nan 8.180 nan 0.000 0.783 24 S N 0.066 115.658 115.700 -0.181 0.000 2.317 24 S HA -0.112 4.358 4.470 -0.000 0.000 0.212 24 S C 1.337 175.866 174.600 -0.118 0.000 1.030 24 S CA 0.907 59.041 58.200 -0.111 0.000 0.970 24 S CB -0.888 62.246 63.200 -0.109 0.000 0.928 24 S HN 0.203 nan 8.310 nan 0.000 0.451 25 S N 1.965 117.568 115.700 -0.161 0.000 2.579 25 S HA 0.324 4.794 4.470 -0.000 0.000 0.275 25 S C 0.603 175.138 174.600 -0.109 0.000 1.345 25 S CA -0.172 57.977 58.200 -0.085 0.000 1.031 25 S CB 0.940 64.097 63.200 -0.071 0.000 0.892 25 S HN 0.698 nan 8.310 nan 0.000 0.529 26 S N 0.634 116.364 115.700 0.051 0.000 2.618 26 S HA 0.353 4.823 4.470 -0.000 0.000 0.242 26 S C -0.653 173.887 174.600 -0.099 0.000 0.972 26 S CA -0.676 57.501 58.200 -0.038 0.000 1.004 26 S CB -0.879 62.314 63.200 -0.012 0.000 0.778 26 S HN 0.565 nan 8.310 nan 0.000 0.459 27 F N 2.564 122.402 119.950 -0.186 0.000 2.467 27 F HA 0.373 4.900 4.527 -0.000 0.000 0.336 27 F C 1.861 177.537 175.800 -0.208 0.000 1.123 27 F CA -0.985 56.921 58.000 -0.156 0.000 0.964 27 F CB 1.521 40.447 39.000 -0.125 0.000 1.136 27 F HN 0.171 nan 8.300 nan 0.000 0.447 28 T N -0.793 113.724 114.554 -0.061 0.000 2.592 28 T HA -0.306 4.044 4.350 -0.000 0.000 0.267 28 T C 1.550 176.192 174.700 -0.097 0.000 1.060 28 T CA 1.910 63.945 62.100 -0.107 0.000 1.167 28 T CB -0.465 68.362 68.868 -0.068 0.000 0.863 28 T HN 0.609 nan 8.240 nan 0.000 0.431 29 D N 1.053 121.437 120.400 -0.027 0.000 3.523 29 D HA -0.334 4.306 4.640 -0.000 0.000 0.258 29 D C 2.152 178.398 176.300 -0.091 0.000 1.189 29 D CA 2.570 56.545 54.000 -0.042 0.000 0.935 29 D CB -0.410 40.378 40.800 -0.021 0.000 1.003 29 D HN 0.514 nan 8.370 nan 0.000 0.545 30 R N 0.956 121.379 120.500 -0.128 0.000 2.082 30 R HA -0.172 4.168 4.340 -0.000 0.000 0.228 30 R C 2.708 178.895 176.300 -0.188 0.000 1.140 30 R CA 2.023 58.025 56.100 -0.164 0.000 0.920 30 R CB -0.212 29.968 30.300 -0.199 0.000 0.828 30 R HN 0.276 nan 8.270 nan 0.000 0.430 31 R N 0.138 120.465 120.500 -0.288 0.000 2.133 31 R HA -0.140 4.200 4.340 -0.000 0.000 0.247 31 R C 2.028 178.263 176.300 -0.109 0.000 1.151 31 R CA 2.012 57.948 56.100 -0.273 0.000 0.971 31 R CB -1.138 28.803 30.300 -0.598 0.000 0.866 31 R HN 0.147 nan 8.270 nan 0.000 0.447 32 V N 2.024 121.872 119.914 -0.111 0.000 2.214 32 V HA -0.297 3.823 4.120 -0.000 0.000 0.245 32 V C 2.857 178.918 176.094 -0.056 0.000 1.047 32 V CA 2.257 64.517 62.300 -0.066 0.000 0.998 32 V CB -1.084 30.699 31.823 -0.066 0.000 0.633 32 V HN 0.632 nan 8.190 nan 0.000 0.446 33 A N -0.373 122.408 122.820 -0.065 0.000 1.958 33 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 33 A C 2.156 179.695 177.584 -0.075 0.000 1.178 33 A CA 2.443 54.445 52.037 -0.060 0.000 0.642 33 A CB -0.675 18.285 19.000 -0.067 0.000 0.816 33 A HN 0.562 nan 8.150 nan 0.000 0.453 34 I N -0.860 119.655 120.570 -0.092 0.000 2.133 34 I HA -0.193 3.977 4.170 -0.000 0.000 0.238 34 I C 2.362 178.403 176.117 -0.127 0.000 1.074 34 I CA 1.262 62.493 61.300 -0.115 0.000 1.342 34 I CB -0.565 37.371 38.000 -0.106 0.000 1.053 34 I HN 0.155 nan 8.210 nan 0.000 0.404 35 V N 1.129 121.013 119.914 -0.050 0.000 2.380 35 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 35 V C 2.636 178.694 176.094 -0.060 0.000 1.063 35 V CA 1.986 64.252 62.300 -0.057 0.000 1.055 35 V CB -0.904 30.981 31.823 0.104 0.000 0.657 35 V HN 0.424 nan 8.190 nan 0.000 0.455 36 R N 0.401 120.900 120.500 -0.002 0.000 2.075 36 R HA -0.177 4.163 4.340 -0.000 0.000 0.230 36 R C 2.397 178.688 176.300 -0.015 0.000 1.140 36 R CA 1.829 57.964 56.100 0.059 0.000 0.928 36 R CB -0.659 29.665 30.300 0.040 0.000 0.834 36 R HN 0.437 nan 8.270 nan 0.000 0.429 37 A N 0.437 123.211 122.820 -0.076 0.000 2.054 37 A HA -0.171 4.149 4.320 -0.000 0.000 0.223 37 A C 2.266 179.719 177.584 -0.220 0.000 1.169 37 A CA 1.956 53.922 52.037 -0.118 0.000 0.655 37 A CB -0.602 18.319 19.000 -0.132 0.000 0.812 37 A HN 0.299 nan 8.150 nan 0.000 0.462 38 V N -1.750 117.949 119.914 -0.358 0.000 2.283 38 V HA -0.182 3.938 4.120 -0.000 0.000 0.243 38 V C 2.228 177.975 176.094 -0.578 0.000 1.039 38 V CA 1.947 63.871 62.300 -0.625 0.000 1.016 38 V CB -0.922 30.238 31.823 -1.104 0.000 0.650 38 V HN 0.545 nan 8.190 nan 0.000 0.449 39 F N 0.799 120.473 119.950 -0.459 0.000 2.134 39 F HA -0.166 4.361 4.527 0.000 0.000 0.299 39 F C 2.375 177.735 175.800 -0.733 0.000 1.097 39 F CA 1.615 59.197 58.000 -0.697 0.000 1.264 39 F CB -0.712 37.900 39.000 -0.648 0.000 1.001 39 F HN 0.218 nan 8.300 nan 0.000 0.479 40 D N -0.168 120.157 120.400 -0.125 0.000 2.190 40 D HA -0.223 4.417 4.640 -0.000 0.000 0.200 40 D C 1.954 178.264 176.300 0.017 0.000 0.992 40 D CA 1.499 55.519 54.000 0.034 0.000 0.854 40 D CB -0.394 40.447 40.800 0.069 0.000 0.936 40 D HN 0.374 nan 8.370 nan 0.000 0.462 41 D N 0.154 120.497 120.400 -0.095 0.000 2.277 41 D HA -0.097 4.543 4.640 -0.000 0.000 0.208 41 D C 2.148 178.430 176.300 -0.029 0.000 0.962 41 D CA 0.016 53.980 54.000 -0.060 0.000 0.865 41 D CB 0.258 40.946 40.800 -0.187 0.000 0.939 41 D HN 0.119 nan 8.370 nan 0.000 0.510 42 L N 0.013 121.149 121.223 -0.144 0.000 2.095 42 L HA -0.012 4.328 4.340 -0.000 0.000 0.204 42 L C 1.797 178.831 176.870 0.275 0.000 1.080 42 L CA 1.442 56.266 54.840 -0.026 0.000 0.759 42 L CB -0.878 41.030 42.059 -0.250 0.000 0.914 42 L HN -0.142 nan 8.230 nan 0.000 0.439 43 F N 0.300 120.393 119.950 0.239 0.000 2.259 43 F HA -0.011 4.516 4.527 0.000 0.000 0.298 43 F C 2.490 178.416 175.800 0.210 0.000 1.088 43 F CA 1.067 59.193 58.000 0.210 0.000 1.358 43 F CB -1.081 37.993 39.000 0.124 0.000 1.040 43 F HN 0.142 nan 8.300 nan 0.000 0.505 44 K N -0.827 119.811 120.400 0.397 0.000 2.283 44 K HA -0.148 4.172 4.320 -0.000 0.000 0.202 44 K C 1.363 178.095 176.600 0.221 0.000 1.048 44 K CA 1.276 57.732 56.287 0.282 0.000 0.948 44 K CB -0.022 32.638 32.500 0.266 0.000 0.742 44 K HN 0.267 nan 8.250 nan 0.000 0.458 45 H N -2.157 117.026 119.070 0.189 0.000 2.545 45 H HA 0.118 4.674 4.556 -0.000 0.000 0.283 45 H C -0.321 174.973 175.328 -0.056 0.000 0.997 45 H CA 0.687 56.780 56.048 0.075 0.000 1.269 45 H CB 0.518 30.376 29.762 0.159 0.000 1.451 45 H HN 0.024 nan 8.280 nan 0.000 0.508 46 Y N 1.351 121.861 120.300 0.350 0.000 2.562 46 Y HA 0.250 4.800 4.550 -0.000 0.000 0.363 46 Y C -1.798 174.319 175.900 0.362 0.000 0.991 46 Y CA -2.958 55.360 58.100 0.363 0.000 1.121 46 Y CB 0.898 39.644 38.460 0.477 0.000 1.159 46 Y HN 0.124 nan 8.280 nan 0.000 0.651 47 P HA -0.223 nan 4.420 nan 0.000 0.218 47 P C 1.216 178.631 177.300 0.191 0.000 1.146 47 P CA 1.938 65.182 63.100 0.241 0.000 0.820 47 P CB 0.083 31.867 31.700 0.139 0.000 0.778 48 T N -0.053 114.660 114.554 0.265 0.000 2.665 48 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 48 T C 2.162 176.946 174.700 0.140 0.000 1.035 48 T CA 2.191 64.434 62.100 0.238 0.000 1.151 48 T CB -1.561 67.538 68.868 0.385 0.000 0.862 48 T HN 0.328 nan 8.240 nan 0.000 0.438 49 S N 2.252 117.999 115.700 0.078 0.000 2.402 49 S HA -0.254 4.216 4.470 -0.000 0.000 0.233 49 S C 1.962 176.588 174.600 0.043 0.000 1.030 49 S CA 1.554 59.613 58.200 -0.235 0.000 1.003 49 S CB -0.666 62.355 63.200 -0.298 0.000 0.813 49 S HN 0.582 nan 8.310 nan 0.000 0.477 50 K N 1.803 122.149 120.400 -0.089 0.000 2.032 50 K HA -0.246 4.074 4.320 -0.000 0.000 0.218 50 K C 2.395 178.883 176.600 -0.187 0.000 1.054 50 K CA 1.725 57.698 56.287 -0.522 0.000 0.941 50 K CB -0.901 31.242 32.500 -0.595 0.000 0.720 50 K HN 0.490 nan 8.250 nan 0.000 0.449 51 A N 1.152 123.898 122.820 -0.123 0.000 1.958 51 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 51 A C 2.099 179.626 177.584 -0.096 0.000 1.178 51 A CA 1.900 53.881 52.037 -0.094 0.000 0.642 51 A CB -0.835 18.130 19.000 -0.059 0.000 0.816 51 A HN 0.408 nan 8.150 nan 0.000 0.453 52 L N -2.168 118.976 121.223 -0.131 0.000 2.197 52 L HA -0.206 4.134 4.340 -0.000 0.000 0.215 52 L C 1.152 177.736 176.870 -0.477 0.000 1.095 52 L CA 1.046 55.687 54.840 -0.332 0.000 0.764 52 L CB -0.456 41.282 42.059 -0.534 0.000 0.897 52 L HN 0.466 nan 8.230 nan 0.000 0.436 53 F N -1.071 118.774 119.950 -0.175 0.000 2.730 53 F HA 0.125 4.652 4.527 -0.000 0.000 0.295 53 F C 1.768 177.433 175.800 -0.225 0.000 1.143 53 F CA -0.283 57.591 58.000 -0.210 0.000 1.367 53 F CB -0.483 38.383 39.000 -0.223 0.000 0.970 53 F HN -0.012 nan 8.300 nan 0.000 0.514 54 E N 0.100 120.256 120.200 -0.074 0.000 2.274 54 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 54 E C 2.290 178.844 176.600 -0.077 0.000 0.996 54 E CA 0.167 56.512 56.400 -0.093 0.000 0.840 54 E CB 0.050 29.697 29.700 -0.090 0.000 0.772 54 E HN 0.178 nan 8.360 nan 0.000 0.491 55 R N 0.984 121.437 120.500 -0.078 0.000 2.152 55 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 55 R C 2.009 178.287 176.300 -0.035 0.000 1.117 55 R CA 1.241 57.304 56.100 -0.061 0.000 0.981 55 R CB -0.125 30.129 30.300 -0.077 0.000 0.870 55 R HN 0.242 nan 8.270 nan 0.000 0.451 56 V N -2.238 117.656 119.914 -0.033 0.000 3.542 56 V HA 0.276 4.396 4.120 -0.000 0.000 0.296 56 V C -0.030 176.086 176.094 0.037 0.000 1.364 56 V CA -0.255 62.059 62.300 0.022 0.000 1.118 56 V CB -0.480 31.341 31.823 -0.003 0.000 0.972 56 V HN 0.148 nan 8.190 nan 0.000 0.430 57 K N 1.021 121.388 120.400 -0.055 0.000 3.549 57 K HA -0.171 4.149 4.320 -0.000 0.000 0.275 57 K C 0.708 177.121 176.600 -0.312 0.000 1.060 57 K CA 0.888 57.105 56.287 -0.116 0.000 0.812 57 K CB -1.516 30.960 32.500 -0.040 0.000 1.374 57 K HN 0.818 nan 8.250 nan 0.000 0.455 58 I N -1.906 118.372 120.570 -0.488 0.000 2.830 58 I HA -0.156 4.014 4.170 -0.000 0.000 0.263 58 I C 1.501 177.270 176.117 -0.579 0.000 1.230 58 I CA 0.857 61.590 61.300 -0.945 0.000 1.480 58 I CB -0.194 37.338 38.000 -0.781 0.000 1.095 58 I HN 0.190 nan 8.210 nan 0.000 0.455 59 D N 1.711 121.910 120.400 -0.336 0.000 2.350 59 D HA -0.135 4.505 4.640 -0.000 0.000 0.216 59 D C 0.355 176.553 176.300 -0.170 0.000 0.968 59 D CA 0.731 54.601 54.000 -0.217 0.000 0.894 59 D CB -0.247 40.464 40.800 -0.149 0.000 0.909 59 D HN 0.630 nan 8.370 nan 0.000 0.520 60 E N 1.626 121.717 120.200 -0.182 0.000 2.751 60 E HA 0.113 4.463 4.350 -0.000 0.000 0.219 60 E C -1.676 174.889 176.600 -0.057 0.000 1.060 60 E CA -1.737 54.611 56.400 -0.087 0.000 0.893 60 E CB 1.642 31.319 29.700 -0.039 0.000 1.300 60 E HN 0.022 nan 8.360 nan 0.000 0.433 61 P HA -0.244 nan 4.420 nan 0.000 0.217 61 P C 0.638 178.087 177.300 0.248 0.000 1.162 61 P CA 1.476 64.641 63.100 0.108 0.000 0.901 61 P CB 0.390 32.138 31.700 0.079 0.000 0.793 62 E N -0.121 120.158 120.200 0.131 0.000 2.476 62 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 62 E C 2.025 178.690 176.600 0.108 0.000 1.064 62 E CA 0.464 56.932 56.400 0.114 0.000 0.866 62 E CB -0.554 29.185 29.700 0.066 0.000 0.952 62 E HN 0.404 nan 8.360 nan 0.000 0.492 63 S N 0.521 116.297 115.700 0.126 0.000 2.393 63 S HA -0.260 4.210 4.470 -0.000 0.000 0.235 63 S C 1.889 176.549 174.600 0.100 0.000 1.061 63 S CA 2.077 60.339 58.200 0.104 0.000 1.129 63 S CB -0.510 62.760 63.200 0.118 0.000 1.011 63 S HN 0.408 nan 8.310 nan 0.000 0.436 64 G N 0.978 109.856 108.800 0.131 0.000 2.376 64 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.208 64 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.208 64 G C 0.833 175.796 174.900 0.105 0.000 1.032 64 G CA 0.421 45.575 45.100 0.089 0.000 0.641 64 G HN 0.516 nan 8.290 nan 0.000 0.503 65 E N -0.026 120.249 120.200 0.125 0.000 2.150 65 E HA 0.040 4.390 4.350 -0.000 0.000 0.193 65 E C 2.038 178.761 176.600 0.206 0.000 0.985 65 E CA 1.179 57.657 56.400 0.129 0.000 0.814 65 E CB -0.058 29.704 29.700 0.103 0.000 0.752 65 E HN 0.620 nan 8.360 nan 0.000 0.466 66 F N 2.096 122.077 119.950 0.053 0.000 2.262 66 F HA 0.106 4.633 4.527 -0.000 0.000 0.292 66 F C 2.029 177.902 175.800 0.121 0.000 1.081 66 F CA 0.744 58.787 58.000 0.072 0.000 1.355 66 F CB 0.039 39.051 39.000 0.021 0.000 1.069 66 F HN -0.242 nan 8.300 nan 0.000 0.506 67 K N 0.491 120.885 120.400 -0.009 0.000 2.020 67 K HA -0.220 4.100 4.320 -0.000 0.000 0.212 67 K C 2.362 178.908 176.600 -0.089 0.000 1.050 67 K CA 2.079 58.286 56.287 -0.133 0.000 0.929 67 K CB -0.687 31.804 32.500 -0.015 0.000 0.714 67 K HN 0.434 nan 8.250 nan 0.000 0.443 68 S N 0.676 116.381 115.700 0.009 0.000 2.380 68 S HA -0.301 4.169 4.470 -0.000 0.000 0.229 68 S C 2.010 176.640 174.600 0.051 0.000 1.043 68 S CA 1.917 60.140 58.200 0.038 0.000 1.038 68 S CB -0.704 62.538 63.200 0.070 0.000 0.872 68 S HN 0.467 nan 8.310 nan 0.000 0.456 69 H N 2.161 121.215 119.070 -0.027 0.000 2.251 69 H HA -0.034 4.522 4.556 -0.000 0.000 0.294 69 H C 1.975 177.284 175.328 -0.031 0.000 1.078 69 H CA 2.253 58.300 56.048 -0.001 0.000 1.246 69 H CB -0.822 28.955 29.762 0.025 0.000 1.358 69 H HN 0.374 nan 8.280 nan 0.000 0.488 70 L N -0.441 120.610 121.223 -0.286 0.000 2.030 70 L HA -0.303 4.037 4.340 -0.000 0.000 0.222 70 L C 2.716 179.552 176.870 -0.058 0.000 1.082 70 L CA 1.701 56.401 54.840 -0.234 0.000 0.785 70 L CB -0.816 41.077 42.059 -0.277 0.000 0.895 70 L HN 0.248 nan 8.230 nan 0.000 0.439 71 V N -0.485 119.415 119.914 -0.024 0.000 2.252 71 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 71 V C 2.621 178.796 176.094 0.135 0.000 1.056 71 V CA 2.096 64.445 62.300 0.082 0.000 1.022 71 V CB -0.620 31.235 31.823 0.054 0.000 0.641 71 V HN 0.386 nan 8.190 nan 0.000 0.445 72 R N -0.506 120.030 120.500 0.061 0.000 2.117 72 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 72 R C 2.127 178.487 176.300 0.100 0.000 1.143 72 R CA 1.617 57.767 56.100 0.085 0.000 0.968 72 R CB -0.620 29.720 30.300 0.067 0.000 0.863 72 R HN 0.464 nan 8.270 nan 0.000 0.444 73 V N 0.514 120.448 119.914 0.033 0.000 2.270 73 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 73 V C 2.355 178.585 176.094 0.225 0.000 1.043 73 V CA 1.908 64.290 62.300 0.136 0.000 1.014 73 V CB -0.962 30.966 31.823 0.176 0.000 0.645 73 V HN 0.450 nan 8.190 nan 0.000 0.447 74 A N 0.729 123.723 122.820 0.290 0.000 1.859 74 A HA -0.358 3.962 4.320 -0.000 0.000 0.218 74 A C 2.036 179.804 177.584 0.308 0.000 1.209 74 A CA 2.777 55.092 52.037 0.463 0.000 0.639 74 A CB -1.179 18.227 19.000 0.676 0.000 0.835 74 A HN 0.598 nan 8.150 nan 0.000 0.450 75 N N -0.319 118.598 118.700 0.361 0.000 2.192 75 N HA -0.110 4.629 4.740 -0.000 0.000 0.188 75 N C 1.658 177.190 175.510 0.036 0.000 1.013 75 N CA 1.571 54.725 53.050 0.174 0.000 0.863 75 N CB -0.427 38.215 38.487 0.258 0.000 0.990 75 N HN 0.521 nan 8.380 nan 0.000 0.430 76 G N -0.031 108.828 108.800 0.099 0.000 2.422 76 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 76 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 76 G C 1.373 176.287 174.900 0.023 0.000 1.140 76 G CA 0.421 45.581 45.100 0.100 0.000 0.775 76 G HN 0.220 nan 8.290 nan 0.000 0.545 77 L N 0.914 122.128 121.223 -0.016 0.000 2.044 77 L HA 0.183 4.523 4.340 -0.000 0.000 0.205 77 L C 2.637 179.272 176.870 -0.392 0.000 1.075 77 L CA 2.175 56.921 54.840 -0.157 0.000 0.747 77 L CB -0.783 41.242 42.059 -0.056 0.000 0.903 77 L HN 0.204 nan 8.230 nan 0.000 0.435 78 K N -0.066 120.100 120.400 -0.390 0.000 2.034 78 K HA -0.226 4.094 4.320 -0.000 0.000 0.214 78 K C 2.108 178.480 176.600 -0.380 0.000 1.051 78 K CA 2.176 58.157 56.287 -0.511 0.000 0.931 78 K CB -1.148 30.872 32.500 -0.799 0.000 0.715 78 K HN 0.333 nan 8.250 nan 0.000 0.446 79 L N 0.730 121.801 121.223 -0.253 0.000 2.081 79 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 79 L C 2.117 178.852 176.870 -0.226 0.000 1.080 79 L CA 1.788 56.499 54.840 -0.215 0.000 0.754 79 L CB -0.780 41.152 42.059 -0.212 0.000 0.893 79 L HN 0.390 nan 8.230 nan 0.000 0.433 80 L N -0.599 120.498 121.223 -0.210 0.000 1.961 80 L HA -0.290 4.050 4.340 -0.000 0.000 0.210 80 L C 2.638 179.348 176.870 -0.265 0.000 1.072 80 L CA 1.594 56.322 54.840 -0.186 0.000 0.749 80 L CB -0.511 41.427 42.059 -0.203 0.000 0.889 80 L HN 0.182 nan 8.230 nan 0.000 0.432 81 I N 0.141 120.467 120.570 -0.406 0.000 2.145 81 I HA -0.354 3.816 4.170 -0.000 0.000 0.244 81 I C 1.486 177.443 176.117 -0.268 0.000 1.075 81 I CA 1.522 62.570 61.300 -0.420 0.000 1.332 81 I CB -0.467 37.099 38.000 -0.722 0.000 1.033 81 I HN 0.335 nan 8.210 nan 0.000 0.410 82 N N 0.255 118.811 118.700 -0.239 0.000 2.617 82 N HA -0.036 4.704 4.740 -0.000 0.000 0.198 82 N C 0.806 176.244 175.510 -0.120 0.000 1.317 82 N CA 0.482 53.452 53.050 -0.133 0.000 0.892 82 N CB 0.190 38.617 38.487 -0.100 0.000 1.041 82 N HN 0.193 nan 8.380 nan 0.000 0.450 83 L N -0.982 120.156 121.223 -0.142 0.000 2.993 83 L HA 0.315 4.654 4.340 -0.000 0.000 0.264 83 L C 1.195 177.997 176.870 -0.114 0.000 1.154 83 L CA 0.265 55.036 54.840 -0.115 0.000 0.972 83 L CB 0.196 42.187 42.059 -0.114 0.000 1.373 83 L HN 0.102 nan 8.230 nan 0.000 0.564 84 L N -0.235 120.902 121.223 -0.145 0.000 2.450 84 L HA -0.205 4.135 4.340 -0.000 0.000 0.225 84 L C 1.322 178.097 176.870 -0.158 0.000 1.145 84 L CA 1.042 55.785 54.840 -0.161 0.000 0.801 84 L CB -0.265 41.678 42.059 -0.194 0.000 0.924 84 L HN 0.258 nan 8.230 nan 0.000 0.447 85 D N -0.760 119.566 120.400 -0.123 0.000 2.360 85 D HA -0.019 4.621 4.640 -0.000 0.000 0.210 85 D C 0.207 176.478 176.300 -0.048 0.000 1.047 85 D CA 0.449 54.390 54.000 -0.098 0.000 0.854 85 D CB 0.260 41.021 40.800 -0.066 0.000 0.936 85 D HN 0.255 nan 8.370 nan 0.000 0.514 86 D N -0.955 119.414 120.400 -0.053 0.000 2.772 86 D HA 0.039 4.679 4.640 -0.000 0.000 0.272 86 D C 1.438 177.717 176.300 -0.035 0.000 1.314 86 D CA 0.169 54.148 54.000 -0.034 0.000 0.835 86 D CB 0.543 41.322 40.800 -0.035 0.000 1.080 86 D HN -0.003 nan 8.370 nan 0.000 0.482 87 T N -0.662 113.867 114.554 -0.040 0.000 2.276 87 T HA -0.446 3.904 4.350 -0.000 0.000 0.194 87 T C 1.889 176.570 174.700 -0.031 0.000 1.588 87 T CA 1.355 63.432 62.100 -0.039 0.000 0.984 87 T CB -0.867 67.986 68.868 -0.024 0.000 0.784 87 T HN 0.285 nan 8.240 nan 0.000 0.455 88 L N 0.740 121.950 121.223 -0.021 0.000 2.051 88 L HA -0.160 4.180 4.340 -0.000 0.000 0.214 88 L C 3.066 179.927 176.870 -0.015 0.000 1.076 88 L CA 1.872 56.702 54.840 -0.017 0.000 0.758 88 L CB -0.727 41.325 42.059 -0.013 0.000 0.890 88 L HN 0.306 nan 8.230 nan 0.000 0.433 89 V N -0.509 119.395 119.914 -0.017 0.000 2.379 89 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 89 V C 2.277 178.374 176.094 0.005 0.000 1.044 89 V CA 1.445 63.739 62.300 -0.011 0.000 1.036 89 V CB -0.329 31.479 31.823 -0.025 0.000 0.664 89 V HN 0.346 nan 8.190 nan 0.000 0.453 90 L N 0.457 121.672 121.223 -0.013 0.000 2.012 90 L HA -0.258 4.081 4.340 -0.000 0.000 0.210 90 L C 2.459 179.328 176.870 -0.002 0.000 1.073 90 L CA 2.466 57.302 54.840 -0.006 0.000 0.748 90 L CB -0.935 41.093 42.059 -0.051 0.000 0.891 90 L HN 0.414 nan 8.230 nan 0.000 0.431 91 Q N -1.343 118.443 119.800 -0.023 0.000 2.181 91 Q HA -0.227 4.113 4.340 -0.000 0.000 0.205 91 Q C 2.272 178.260 176.000 -0.021 0.000 0.980 91 Q CA 1.895 57.678 55.803 -0.033 0.000 0.862 91 Q CB -0.107 28.612 28.738 -0.033 0.000 0.905 91 Q HN 0.691 nan 8.270 nan 0.000 0.429 92 S N -0.878 114.824 115.700 0.004 0.000 2.341 92 S HA -0.170 4.300 4.470 -0.000 0.000 0.216 92 S C 1.823 176.451 174.600 0.046 0.000 1.034 92 S CA 1.036 59.246 58.200 0.017 0.000 0.964 92 S CB -0.430 62.780 63.200 0.018 0.000 0.882 92 S HN 0.722 nan 8.310 nan 0.000 0.469 93 H N 0.521 119.583 119.070 -0.013 0.000 2.457 93 H HA 0.036 4.592 4.556 -0.000 0.000 0.297 93 H C 1.821 177.171 175.328 0.038 0.000 1.092 93 H CA 1.591 57.650 56.048 0.019 0.000 1.309 93 H CB -0.414 29.337 29.762 -0.020 0.000 1.382 93 H HN 0.318 nan 8.280 nan 0.000 0.535 94 L N -0.004 121.158 121.223 -0.102 0.000 2.131 94 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 94 L C 2.519 179.279 176.870 -0.184 0.000 1.092 94 L CA 1.849 56.580 54.840 -0.181 0.000 0.759 94 L CB -1.108 40.882 42.059 -0.116 0.000 0.903 94 L HN 0.502 nan 8.230 nan 0.000 0.435 95 G N -2.165 106.570 108.800 -0.108 0.000 2.404 95 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.214 95 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.214 95 G C 1.563 176.418 174.900 -0.075 0.000 1.189 95 G CA 0.832 45.882 45.100 -0.083 0.000 0.789 95 G HN 0.563 nan 8.290 nan 0.000 0.533 96 H N -0.020 118.967 119.070 -0.138 0.000 2.431 96 H HA -0.068 4.488 4.556 -0.000 0.000 0.297 96 H C 2.247 177.491 175.328 -0.140 0.000 1.115 96 H CA 1.555 57.538 56.048 -0.109 0.000 1.277 96 H CB -0.151 29.572 29.762 -0.065 0.000 1.372 96 H HN 0.249 nan 8.280 nan 0.000 0.516 97 L N -0.252 120.814 121.223 -0.261 0.000 2.217 97 L HA 0.068 4.408 4.340 -0.000 0.000 0.211 97 L C 2.380 179.180 176.870 -0.116 0.000 1.107 97 L CA 1.401 56.104 54.840 -0.229 0.000 0.783 97 L CB -0.784 41.071 42.059 -0.340 0.000 0.919 97 L HN 0.442 nan 8.230 nan 0.000 0.442 98 A N -0.742 121.983 122.820 -0.158 0.000 1.840 98 A HA -0.161 4.159 4.320 -0.000 0.000 0.214 98 A C 1.934 179.480 177.584 -0.063 0.000 1.198 98 A CA 1.528 53.480 52.037 -0.141 0.000 0.608 98 A CB -0.792 18.109 19.000 -0.164 0.000 0.839 98 A HN 0.418 nan 8.150 nan 0.000 0.443 99 D N 0.108 120.449 120.400 -0.098 0.000 2.203 99 D HA -0.192 4.448 4.640 -0.000 0.000 0.199 99 D C 1.947 178.200 176.300 -0.077 0.000 0.997 99 D CA 1.514 55.461 54.000 -0.089 0.000 0.863 99 D CB -0.470 40.263 40.800 -0.111 0.000 0.928 99 D HN 0.637 nan 8.370 nan 0.000 0.458 100 Q N -0.896 118.850 119.800 -0.090 0.000 2.436 100 Q HA -0.099 4.241 4.340 -0.000 0.000 0.209 100 Q C 1.019 177.009 176.000 -0.016 0.000 0.965 100 Q CA 0.795 56.564 55.803 -0.057 0.000 0.910 100 Q CB 0.070 28.782 28.738 -0.044 0.000 0.980 100 Q HN 0.502 nan 8.270 nan 0.000 0.491 101 H N -1.253 117.803 119.070 -0.022 0.000 2.885 101 H HA 0.193 4.749 4.556 -0.000 0.000 0.260 101 H C 1.485 176.818 175.328 0.008 0.000 0.985 101 H CA 0.072 56.145 56.048 0.042 0.000 1.210 101 H CB 0.595 30.435 29.762 0.129 0.000 1.466 101 H HN 0.078 nan 8.280 nan 0.000 0.493 102 I N 0.222 120.831 120.570 0.065 0.000 2.406 102 I HA -0.173 3.997 4.170 -0.000 0.000 0.249 102 I C 1.421 177.541 176.117 0.004 0.000 1.122 102 I CA 1.156 62.467 61.300 0.018 0.000 1.431 102 I CB -0.025 37.965 38.000 -0.016 0.000 1.087 102 I HN 0.261 nan 8.210 nan 0.000 0.424 103 Q N 0.654 120.446 119.800 -0.012 0.000 2.482 103 Q HA 0.013 4.353 4.340 -0.000 0.000 0.209 103 Q C 0.169 176.150 176.000 -0.032 0.000 0.961 103 Q CA 0.280 56.069 55.803 -0.023 0.000 0.945 103 Q CB 0.231 28.951 28.738 -0.032 0.000 1.012 103 Q HN 0.228 nan 8.270 nan 0.000 0.515 104 R N 1.886 122.365 120.500 -0.034 0.000 2.391 104 R HA 0.171 4.511 4.340 -0.000 0.000 0.310 104 R C -0.493 175.796 176.300 -0.019 0.000 1.174 104 R CA -0.231 55.834 56.100 -0.058 0.000 1.118 104 R CB 0.106 30.336 30.300 -0.117 0.000 1.134 104 R HN 0.055 nan 8.270 nan 0.000 0.524 105 K N 0.388 120.776 120.400 -0.020 0.000 2.453 105 K HA 0.050 4.370 4.320 -0.000 0.000 0.280 105 K C 0.814 177.424 176.600 0.016 0.000 1.045 105 K CA 1.343 57.632 56.287 0.003 0.000 1.059 105 K CB 0.188 32.684 32.500 -0.006 0.000 0.901 105 K HN 0.785 nan 8.250 nan 0.000 0.475 106 G N 2.135 110.973 108.800 0.063 0.000 2.211 106 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.201 106 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.201 106 G C -0.299 174.744 174.900 0.238 0.000 0.997 106 G CA -0.156 45.014 45.100 0.117 0.000 0.652 106 G HN 0.510 nan 8.290 nan 0.000 0.500 107 V N 3.396 123.441 119.914 0.218 0.000 2.372 107 V HA 0.533 4.653 4.120 -0.000 0.000 0.261 107 V C 1.228 177.534 176.094 0.353 0.000 1.055 107 V CA 0.411 62.935 62.300 0.373 0.000 0.930 107 V CB 0.572 32.596 31.823 0.335 0.000 1.031 107 V HN 0.689 nan 8.190 nan 0.000 0.479 108 T N 1.738 116.543 114.554 0.418 0.000 2.847 108 T HA 0.264 4.614 4.350 -0.000 0.000 0.279 108 T C 1.046 175.817 174.700 0.118 0.000 0.984 108 T CA -0.502 61.649 62.100 0.086 0.000 0.988 108 T CB 1.229 69.934 68.868 -0.273 0.000 1.040 108 T HN 0.553 nan 8.240 nan 0.000 0.528 109 K N -0.096 120.312 120.400 0.013 0.000 2.217 109 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 109 K C 2.160 178.790 176.600 0.051 0.000 1.051 109 K CA 1.131 57.417 56.287 -0.002 0.000 0.952 109 K CB -0.055 32.421 32.500 -0.040 0.000 0.736 109 K HN 0.838 nan 8.250 nan 0.000 0.453 110 E N -0.416 119.773 120.200 -0.018 0.000 2.028 110 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 110 E C 1.492 178.063 176.600 -0.049 0.000 0.988 110 E CA 1.126 57.505 56.400 -0.036 0.000 0.799 110 E CB -0.144 29.503 29.700 -0.088 0.000 0.755 110 E HN 0.293 nan 8.360 nan 0.000 0.447 111 Y N -0.197 120.139 120.300 0.059 0.000 2.181 111 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 111 Y C 2.081 177.955 175.900 -0.044 0.000 1.179 111 Y CA 1.267 59.343 58.100 -0.040 0.000 1.179 111 Y CB -0.741 37.810 38.460 0.151 0.000 0.973 111 Y HN 0.160 nan 8.280 nan 0.000 0.519 112 F N -0.342 119.664 119.950 0.093 0.000 2.084 112 F HA -0.135 4.392 4.527 -0.000 0.000 0.296 112 F C 2.649 178.449 175.800 -0.000 0.000 1.111 112 F CA 1.576 59.604 58.000 0.047 0.000 1.224 112 F CB -0.602 38.391 39.000 -0.012 0.000 0.991 112 F HN -0.123 nan 8.300 nan 0.000 0.471 113 R N 0.784 121.372 120.500 0.147 0.000 2.211 113 R HA -0.146 4.194 4.340 -0.000 0.000 0.240 113 R C 2.122 178.440 176.300 0.030 0.000 1.144 113 R CA 1.411 57.548 56.100 0.062 0.000 0.992 113 R CB -0.944 29.396 30.300 0.066 0.000 0.869 113 R HN 0.440 nan 8.270 nan 0.000 0.462 114 G N 0.706 109.425 108.800 -0.135 0.000 2.408 114 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.215 114 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.215 114 G C 1.464 176.290 174.900 -0.123 0.000 1.156 114 G CA 0.238 45.141 45.100 -0.330 0.000 0.793 114 G HN 0.357 nan 8.290 nan 0.000 0.535 115 I N 1.089 121.613 120.570 -0.078 0.000 2.676 115 I HA 0.057 4.227 4.170 -0.000 0.000 0.259 115 I C 2.603 178.825 176.117 0.174 0.000 1.194 115 I CA 0.912 62.184 61.300 -0.047 0.000 1.473 115 I CB -0.031 37.917 38.000 -0.086 0.000 1.096 115 I HN 0.189 nan 8.210 nan 0.000 0.443 116 G N 0.442 109.400 108.800 0.264 0.000 2.402 116 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 116 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 116 G C 1.399 176.437 174.900 0.230 0.000 1.162 116 G CA 0.632 45.965 45.100 0.389 0.000 0.777 116 G HN 0.470 nan 8.290 nan 0.000 0.539 117 E N 0.898 121.193 120.200 0.158 0.000 2.077 117 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 117 E C 2.920 179.531 176.600 0.017 0.000 0.989 117 E CA 0.649 57.118 56.400 0.115 0.000 0.800 117 E CB -0.254 29.510 29.700 0.107 0.000 0.746 117 E HN 0.387 nan 8.360 nan 0.000 0.452 118 A N 1.592 124.375 122.820 -0.062 0.000 1.859 118 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 118 A C 2.022 179.458 177.584 -0.247 0.000 1.209 118 A CA 1.777 53.679 52.037 -0.224 0.000 0.639 118 A CB -1.189 17.590 19.000 -0.368 0.000 0.835 118 A HN 0.205 nan 8.150 nan 0.000 0.450 119 F N 0.085 119.891 119.950 -0.240 0.000 2.091 119 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 119 F C 2.800 178.402 175.800 -0.330 0.000 1.103 119 F CA 1.393 59.194 58.000 -0.332 0.000 1.228 119 F CB -0.591 38.175 39.000 -0.389 0.000 0.984 119 F HN 0.259 nan 8.300 nan 0.000 0.477 120 A N -0.809 122.042 122.820 0.052 0.000 2.234 120 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 120 A C 2.088 179.688 177.584 0.026 0.000 1.167 120 A CA 1.716 53.814 52.037 0.101 0.000 0.698 120 A CB -0.649 18.477 19.000 0.210 0.000 0.779 120 A HN 0.411 nan 8.150 nan 0.000 0.475 121 R N -2.144 118.316 120.500 -0.067 0.000 2.287 121 R HA 0.200 4.540 4.340 -0.000 0.000 0.197 121 R C 1.607 177.817 176.300 -0.151 0.000 0.900 121 R CA 0.765 56.816 56.100 -0.082 0.000 1.052 121 R CB 0.330 30.577 30.300 -0.087 0.000 1.117 121 R HN 0.297 nan 8.270 nan 0.000 0.568 122 V N 0.691 120.465 119.914 -0.232 0.000 2.326 122 V HA -0.099 4.021 4.120 -0.000 0.000 0.238 122 V C 2.122 178.006 176.094 -0.349 0.000 1.038 122 V CA 1.191 63.325 62.300 -0.276 0.000 1.032 122 V CB -0.494 31.124 31.823 -0.342 0.000 0.675 122 V HN 0.201 nan 8.190 nan 0.000 0.467 123 L N 1.236 122.159 121.223 -0.501 0.000 2.010 123 L HA -0.178 4.162 4.340 -0.000 0.000 0.219 123 L C 0.040 176.432 176.870 -0.796 0.000 1.077 123 L CA 2.163 56.529 54.840 -0.791 0.000 0.773 123 L CB -2.111 39.111 42.059 -1.394 0.000 0.892 123 L HN 0.379 nan 8.230 nan 0.000 0.436 124 P HA -0.182 nan 4.420 nan 0.000 0.234 124 P C 1.062 178.260 177.300 -0.170 0.000 1.162 124 P CA 1.403 64.340 63.100 -0.272 0.000 0.759 124 P CB 0.071 31.771 31.700 0.001 0.000 0.813 125 Q N -0.818 118.855 119.800 -0.212 0.000 2.378 125 Q HA 0.046 4.386 4.340 -0.000 0.000 0.229 125 Q C 1.906 177.817 176.000 -0.149 0.000 0.882 125 Q CA 0.405 56.122 55.803 -0.142 0.000 0.936 125 Q CB 0.399 29.062 28.738 -0.125 0.000 1.092 125 Q HN 0.182 nan 8.270 nan 0.000 0.535 126 V N -0.972 118.819 119.914 -0.205 0.000 3.406 126 V HA 0.217 4.337 4.120 -0.000 0.000 0.263 126 V C 0.675 176.673 176.094 -0.160 0.000 1.172 126 V CA 0.139 62.331 62.300 -0.180 0.000 1.140 126 V CB -0.748 30.950 31.823 -0.209 0.000 0.784 126 V HN 0.182 nan 8.190 nan 0.000 0.467 127 L N -3.603 117.521 121.223 -0.165 0.000 2.518 127 L HA 0.849 5.189 4.340 -0.000 0.000 0.257 127 L C -0.688 176.156 176.870 -0.044 0.000 0.980 127 L CA -0.516 54.263 54.840 -0.101 0.000 0.837 127 L CB 1.800 43.797 42.059 -0.103 0.000 1.410 127 L HN -0.154 nan 8.230 nan 0.000 0.410 128 S N -0.905 114.799 115.700 0.006 0.000 2.713 128 S HA 0.451 4.921 4.470 -0.000 0.000 0.283 128 S C -0.007 174.655 174.600 0.104 0.000 1.161 128 S CA -0.223 58.006 58.200 0.048 0.000 0.999 128 S CB 1.341 64.561 63.200 0.033 0.000 1.039 128 S HN 0.935 nan 8.310 nan 0.000 0.548 129 C N 1.500 120.872 119.300 0.120 0.000 4.354 129 C HA -0.167 4.293 4.460 -0.000 0.000 0.307 129 C C -0.352 174.767 174.990 0.215 0.000 1.318 129 C CA -0.087 59.014 59.018 0.138 0.000 2.060 129 C CB -2.442 25.376 27.740 0.131 0.000 1.283 129 C HN 0.693 nan 8.230 nan 0.000 0.723 130 F N 2.241 122.211 119.950 0.034 0.000 2.388 130 F HA 0.388 4.915 4.527 -0.000 0.000 0.358 130 F C 0.475 176.308 175.800 0.054 0.000 1.122 130 F CA -0.910 57.110 58.000 0.033 0.000 1.056 130 F CB 0.305 39.289 39.000 -0.027 0.000 1.155 130 F HN 0.329 nan 8.300 nan 0.000 0.461 131 N N 5.864 124.328 118.700 -0.394 0.000 3.178 131 N HA 0.028 4.768 4.740 -0.000 0.000 0.300 131 N C 1.499 176.684 175.510 -0.542 0.000 1.242 131 N CA -0.248 52.611 53.050 -0.319 0.000 1.192 131 N CB 0.402 38.803 38.487 -0.143 0.000 1.463 131 N HN 0.731 nan 8.380 nan 0.000 0.539 132 V N 2.378 121.934 119.914 -0.597 0.000 2.280 132 V HA -0.359 3.761 4.120 -0.000 0.000 0.258 132 V C 1.405 177.438 176.094 -0.100 0.000 1.081 132 V CA 2.286 64.367 62.300 -0.366 0.000 1.070 132 V CB -0.266 31.559 31.823 0.004 0.000 0.666 132 V HN 0.626 nan 8.190 nan 0.000 0.450 133 D N -0.003 120.353 120.400 -0.074 0.000 2.078 133 D HA -0.103 4.537 4.640 -0.000 0.000 0.193 133 D C 2.271 178.556 176.300 -0.025 0.000 0.990 133 D CA 1.943 55.926 54.000 -0.027 0.000 0.827 133 D CB -0.719 40.062 40.800 -0.031 0.000 0.975 133 D HN 0.587 nan 8.370 nan 0.000 0.451 134 A N 1.340 124.131 122.820 -0.049 0.000 1.892 134 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 134 A C 2.185 179.767 177.584 -0.004 0.000 1.188 134 A CA 1.773 53.791 52.037 -0.033 0.000 0.631 134 A CB -1.303 17.678 19.000 -0.032 0.000 0.822 134 A HN 0.533 nan 8.150 nan 0.000 0.447 135 W N 0.901 122.092 121.300 -0.182 0.000 2.329 135 W HA -0.238 4.422 4.660 -0.000 0.000 0.324 135 W C 1.951 178.491 176.519 0.035 0.000 1.222 135 W CA 1.978 59.270 57.345 -0.088 0.000 1.270 135 W CB -1.099 28.263 29.460 -0.164 0.000 1.167 135 W HN 0.556 nan 8.180 nan 0.000 0.467 136 N N -0.142 118.705 118.700 0.246 0.000 2.049 136 N HA -0.289 4.451 4.740 -0.000 0.000 0.198 136 N C 2.018 177.560 175.510 0.054 0.000 1.030 136 N CA 2.322 55.503 53.050 0.217 0.000 0.870 136 N CB -0.329 38.252 38.487 0.155 0.000 1.045 136 N HN 0.161 nan 8.380 nan 0.000 0.434 137 R N 0.294 120.766 120.500 -0.048 0.000 2.088 137 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 137 R C 2.411 178.669 176.300 -0.070 0.000 1.136 137 R CA 1.634 57.684 56.100 -0.084 0.000 0.926 137 R CB -0.748 29.507 30.300 -0.076 0.000 0.837 137 R HN 0.395 nan 8.270 nan 0.000 0.429 138 c N -0.084 118.438 118.600 -0.130 0.000 2.432 138 c HA -0.060 4.510 4.570 -0.000 0.000 0.282 138 c C 2.338 176.275 174.090 -0.255 0.000 1.388 138 c CA -0.042 56.173 56.329 -0.190 0.000 1.777 138 c CB -1.152 41.222 42.510 -0.227 0.000 1.882 138 c HN 0.405 nan 8.230 nan 0.000 0.520 139 F N 0.970 120.637 119.950 -0.472 0.000 2.206 139 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 139 F C 2.398 178.071 175.800 -0.212 0.000 1.090 139 F CA 1.721 59.406 58.000 -0.525 0.000 1.323 139 F CB -0.494 38.078 39.000 -0.713 0.000 1.028 139 F HN 0.255 nan 8.300 nan 0.000 0.492 140 H N -0.577 118.422 119.070 -0.119 0.000 2.321 140 H HA -0.087 4.469 4.556 0.000 0.000 0.300 140 H C 2.469 177.688 175.328 -0.182 0.000 1.087 140 H CA 1.762 57.747 56.048 -0.106 0.000 1.319 140 H CB -0.279 29.471 29.762 -0.020 0.000 1.379 140 H HN -0.050 nan 8.280 nan 0.000 0.501 141 R N 0.964 121.433 120.500 -0.052 0.000 2.091 141 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 141 R C 2.190 178.373 176.300 -0.195 0.000 1.136 141 R CA 1.257 57.292 56.100 -0.109 0.000 0.959 141 R CB -0.702 29.533 30.300 -0.109 0.000 0.856 141 R HN 0.366 nan 8.270 nan 0.000 0.437 142 L N -0.177 120.866 121.223 -0.300 0.000 2.027 142 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 142 L C 2.601 179.242 176.870 -0.381 0.000 1.074 142 L CA 1.022 55.641 54.840 -0.369 0.000 0.745 142 L CB -0.556 41.194 42.059 -0.515 0.000 0.898 142 L HN -0.029 nan 8.230 nan 0.000 0.433 143 V N 0.202 119.834 119.914 -0.471 0.000 2.261 143 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 143 V C 2.809 178.742 176.094 -0.268 0.000 1.047 143 V CA 1.819 63.915 62.300 -0.340 0.000 1.015 143 V CB -0.939 30.688 31.823 -0.327 0.000 0.642 143 V HN 0.490 nan 8.190 nan 0.000 0.446 144 A N 0.515 123.206 122.820 -0.215 0.000 1.881 144 A HA -0.381 3.939 4.320 -0.000 0.000 0.219 144 A C 2.289 179.759 177.584 -0.190 0.000 1.215 144 A CA 2.919 54.857 52.037 -0.166 0.000 0.648 144 A CB -0.710 18.228 19.000 -0.104 0.000 0.832 144 A HN 0.490 nan 8.150 nan 0.000 0.455 145 R N 0.077 120.466 120.500 -0.185 0.000 2.120 145 R HA -0.005 4.335 4.340 -0.000 0.000 0.234 145 R C 1.746 177.913 176.300 -0.222 0.000 1.123 145 R CA 1.728 57.722 56.100 -0.176 0.000 0.975 145 R CB -0.713 29.495 30.300 -0.154 0.000 0.866 145 R HN 0.634 nan 8.270 nan 0.000 0.446 146 I N -0.371 120.026 120.570 -0.289 0.000 2.286 146 I HA -0.082 4.088 4.170 -0.000 0.000 0.245 146 I C 1.116 176.935 176.117 -0.496 0.000 1.104 146 I CA 1.285 62.364 61.300 -0.370 0.000 1.397 146 I CB -0.183 37.585 38.000 -0.387 0.000 1.072 146 I HN 0.191 nan 8.210 nan 0.000 0.417 147 A N 0.368 122.837 122.820 -0.586 0.000 3.106 147 A HA 0.146 4.466 4.320 -0.000 0.000 0.306 147 A C 1.647 179.051 177.584 -0.300 0.000 1.192 147 A CA -0.350 51.349 52.037 -0.563 0.000 0.994 147 A CB -0.256 18.249 19.000 -0.826 0.000 1.107 147 A HN 0.198 nan 8.150 nan 0.000 0.585 148 K N 0.199 120.463 120.400 -0.226 0.000 2.103 148 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 148 K C 0.089 176.619 176.600 -0.117 0.000 1.052 148 K CA 1.570 57.768 56.287 -0.148 0.000 0.945 148 K CB 0.154 32.580 32.500 -0.123 0.000 0.722 148 K HN 0.505 nan 8.250 nan 0.000 0.443 149 D N 0.328 120.656 120.400 -0.120 0.000 2.431 149 D HA 0.014 4.654 4.640 -0.000 0.000 0.213 149 D C 1.489 177.742 176.300 -0.079 0.000 1.130 149 D CA -0.045 53.905 54.000 -0.084 0.000 0.834 149 D CB 0.538 41.296 40.800 -0.070 0.000 0.985 149 D HN 0.195 nan 8.370 nan 0.000 0.504 150 L N 1.318 122.473 121.223 -0.112 0.000 2.072 150 L HA 0.016 4.356 4.340 -0.000 0.000 0.205 150 L C -1.054 175.796 176.870 -0.034 0.000 1.079 150 L CA 0.761 55.550 54.840 -0.084 0.000 0.752 150 L CB -1.208 40.753 42.059 -0.162 0.000 0.906 150 L HN 0.023 nan 8.230 nan 0.000 0.436 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 151 P CB 0.000 31.683 31.700 -0.028 0.000 0.726