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 3bp9_1_X DATA FIRST_RESID 1 DATA SEQUENCE PLRLGXNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR XXXXXXXQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTTE GRNHLVLYRQ LLLAGLQNAG RS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 176.749 177.300 -0.918 0.000 1.155 1 P CA 0.000 62.315 63.100 -1.308 0.000 0.800 1 P CB 0.000 30.441 31.700 -2.099 0.000 0.726 2 L N 1.880 122.865 121.223 -0.397 0.000 2.331 2 L HA 0.846 5.186 4.340 -0.000 0.000 0.275 2 L C 0.606 177.524 176.870 0.079 0.000 1.022 2 L CA -0.706 54.059 54.840 -0.124 0.000 0.812 2 L CB 1.783 43.768 42.059 -0.124 0.000 1.257 2 L HN 0.494 nan 8.230 nan 0.000 0.435 3 R N 1.767 122.388 120.500 0.202 0.000 2.781 3 R HA 0.629 4.969 4.340 -0.000 0.000 0.269 3 R C -1.564 174.801 176.300 0.109 0.000 1.025 3 R CA -1.052 55.156 56.100 0.181 0.000 0.914 3 R CB 1.566 32.013 30.300 0.244 0.000 1.236 3 R HN 0.380 nan 8.270 nan 0.000 0.465 4 L N 2.025 123.293 121.223 0.074 0.000 2.295 4 L HA 0.445 4.784 4.340 -0.000 0.000 0.288 4 L C 0.192 177.083 176.870 0.035 0.000 1.079 4 L CA 0.382 55.256 54.840 0.056 0.000 0.830 4 L CB 0.847 42.931 42.059 0.043 0.000 1.200 4 L HN 0.844 nan 8.230 nan 0.000 0.438 8 G N 0.064 108.880 108.800 0.027 0.000 2.168 8 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.263 8 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.263 8 G C -0.546 174.384 174.900 0.049 0.000 0.977 8 G CA 0.710 45.831 45.100 0.034 0.000 0.659 8 G HN 0.480 nan 8.290 nan 0.000 0.533 9 Q N -0.363 119.471 119.800 0.056 0.000 2.257 9 Q HA 0.588 4.928 4.340 -0.000 0.000 0.255 9 Q C 0.263 176.331 176.000 0.113 0.000 0.920 9 Q CA -0.742 55.109 55.803 0.081 0.000 0.927 9 Q CB 1.642 30.422 28.738 0.071 0.000 1.229 9 Q HN 0.260 nan 8.270 nan 0.000 0.433 10 L N 2.365 123.689 121.223 0.169 0.000 2.416 10 L HA 0.088 4.428 4.340 -0.000 0.000 0.272 10 L C 0.332 177.349 176.870 0.246 0.000 1.161 10 L CA 0.828 55.797 54.840 0.215 0.000 0.845 10 L CB 0.434 42.692 42.059 0.332 0.000 1.119 10 L HN 0.493 nan 8.230 nan 0.000 0.464 11 Q N 2.219 122.121 119.800 0.171 0.000 2.330 11 Q HA 0.299 4.639 4.340 -0.000 0.000 0.269 11 Q C -1.730 174.390 176.000 0.199 0.000 1.022 11 Q CA -0.736 55.180 55.803 0.189 0.000 0.796 11 Q CB 1.580 30.397 28.738 0.131 0.000 1.271 11 Q HN 0.539 nan 8.270 nan 0.000 0.450 12 Y N 4.247 124.579 120.300 0.053 0.000 2.342 12 Y HA 0.564 5.114 4.550 -0.001 0.000 0.334 12 Y C -1.495 174.536 175.900 0.219 0.000 1.067 12 Y CA -0.532 57.556 58.100 -0.021 0.000 1.128 12 Y CB 0.770 39.121 38.460 -0.181 0.000 1.200 12 Y HN 0.705 nan 8.280 nan 0.000 0.464 13 W N 7.528 128.312 121.300 -0.860 0.000 3.217 13 W HA 0.755 5.414 4.660 -0.001 0.000 0.323 13 W C -3.382 172.577 176.519 -0.933 0.000 1.216 13 W CA -2.583 54.374 57.345 -0.647 0.000 1.194 13 W CB 0.902 30.186 29.460 -0.294 0.000 1.397 13 W HN 0.387 nan 8.180 nan 0.000 0.537 14 P HA 0.252 nan 4.420 nan 0.000 0.276 14 P C -0.661 176.367 177.300 -0.454 0.000 1.244 14 P CA -0.189 62.589 63.100 -0.536 0.000 0.801 14 P CB 0.640 32.285 31.700 -0.091 0.000 1.006 15 F N 0.426 120.170 119.950 -0.345 0.000 2.604 15 F HA -0.057 4.470 4.527 -0.000 0.000 0.393 15 F C 1.703 177.410 175.800 -0.154 0.000 1.043 15 F CA 0.161 58.017 58.000 -0.240 0.000 1.227 15 F CB -0.027 38.844 39.000 -0.215 0.000 1.016 15 F HN 0.247 nan 8.300 nan 0.000 0.556 16 S N 2.099 117.861 115.700 0.102 0.000 2.549 16 S HA 0.023 4.493 4.470 -0.000 0.000 0.283 16 S C 1.300 175.846 174.600 -0.090 0.000 1.320 16 S CA -0.388 57.829 58.200 0.028 0.000 1.058 16 S CB 1.398 64.622 63.200 0.041 0.000 0.882 16 S HN 0.812 nan 8.310 nan 0.000 0.498 17 S N 2.971 118.616 115.700 -0.091 0.000 2.374 17 S HA -0.214 4.256 4.470 -0.000 0.000 0.227 17 S C 2.019 176.499 174.600 -0.200 0.000 1.037 17 S CA 1.563 59.648 58.200 -0.191 0.000 1.024 17 S CB -1.507 61.675 63.200 -0.031 0.000 0.861 17 S HN 1.370 nan 8.310 nan 0.000 0.456 18 S N 1.201 116.836 115.700 -0.107 0.000 2.474 18 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 18 S C 1.421 175.841 174.600 -0.300 0.000 0.997 18 S CA 1.052 59.186 58.200 -0.110 0.000 0.949 18 S CB -0.542 62.623 63.200 -0.058 0.000 0.766 18 S HN 0.554 nan 8.310 nan 0.000 0.517 19 D N 1.433 121.546 120.400 -0.478 0.000 2.149 19 D HA 0.110 4.750 4.640 -0.000 0.000 0.206 19 D C 2.028 177.454 176.300 -1.456 0.000 0.967 19 D CA 0.882 54.269 54.000 -1.021 0.000 0.848 19 D CB -0.226 39.999 40.800 -0.959 0.000 0.998 19 D HN 0.380 nan 8.370 nan 0.000 0.474 20 L N -0.037 120.617 121.223 -0.949 0.000 1.994 20 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 20 L C 2.527 179.187 176.870 -0.350 0.000 1.071 20 L CA 1.185 55.636 54.840 -0.649 0.000 0.745 20 L CB -0.549 41.121 42.059 -0.649 0.000 0.892 20 L HN 0.108 nan 8.230 nan 0.000 0.431 21 Y N -0.244 119.912 120.300 -0.238 0.000 2.373 21 Y HA -0.173 4.378 4.550 0.000 0.000 0.293 21 Y C 2.317 178.146 175.900 -0.119 0.000 1.129 21 Y CA 0.866 58.887 58.100 -0.132 0.000 1.226 21 Y CB -0.307 38.092 38.460 -0.102 0.000 1.000 21 Y HN 0.316 nan 8.280 nan 0.000 0.549 22 N N -0.849 117.801 118.700 -0.084 0.000 2.188 22 N HA -0.188 4.552 4.740 -0.000 0.000 0.184 22 N C 1.243 176.784 175.510 0.051 0.000 1.018 22 N CA 0.936 53.948 53.050 -0.064 0.000 0.858 22 N CB -0.208 38.184 38.487 -0.157 0.000 0.989 22 N HN 0.291 nan 8.380 nan 0.000 0.426 23 W N 2.120 123.408 121.300 -0.020 0.000 2.392 23 W HA -0.004 4.656 4.660 -0.000 0.000 0.279 23 W C 2.142 178.650 176.519 -0.018 0.000 1.225 23 W CA 0.525 57.846 57.345 -0.041 0.000 1.233 23 W CB -0.629 28.766 29.460 -0.109 0.000 1.122 23 W HN 0.122 nan 8.180 nan 0.000 0.561 24 K N 0.647 121.171 120.400 0.208 0.000 1.975 24 K HA -0.139 4.181 4.320 -0.000 0.000 0.210 24 K C 1.597 178.262 176.600 0.109 0.000 1.041 24 K CA 1.305 57.678 56.287 0.143 0.000 0.942 24 K CB -0.519 32.069 32.500 0.146 0.000 0.729 24 K HN -0.103 nan 8.250 nan 0.000 0.439 25 N N 1.670 120.426 118.700 0.093 0.000 2.334 25 N HA -0.159 4.581 4.740 -0.000 0.000 0.187 25 N C 1.087 176.634 175.510 0.061 0.000 1.016 25 N CA 0.919 54.005 53.050 0.060 0.000 0.879 25 N CB -0.326 38.185 38.487 0.040 0.000 0.965 25 N HN 0.325 nan 8.380 nan 0.000 0.438 26 N N 0.321 119.073 118.700 0.086 0.000 2.280 26 N HA 0.078 4.818 4.740 -0.000 0.000 0.192 26 N C -0.606 174.949 175.510 0.074 0.000 1.109 26 N CA 0.159 53.259 53.050 0.082 0.000 0.855 26 N CB 0.472 39.024 38.487 0.110 0.000 0.974 26 N HN 0.257 nan 8.380 nan 0.000 0.482 27 N N 0.922 119.667 118.700 0.075 0.000 2.242 27 N HA 0.330 5.070 4.740 -0.000 0.000 0.292 27 N C -2.781 172.760 175.510 0.052 0.000 1.125 27 N CA -0.940 52.145 53.050 0.058 0.000 0.783 27 N CB 2.757 41.278 38.487 0.057 0.000 1.558 27 N HN -0.048 nan 8.380 nan 0.000 0.472 28 P HA 0.039 nan 4.420 nan 0.000 0.272 28 P C 0.121 177.452 177.300 0.052 0.000 1.223 28 P CA -0.155 62.966 63.100 0.035 0.000 0.784 28 P CB 0.474 32.184 31.700 0.017 0.000 0.923 29 S N 1.714 117.448 115.700 0.057 0.000 2.560 29 S HA -0.087 4.383 4.470 -0.000 0.000 0.276 29 S C 1.109 175.779 174.600 0.117 0.000 1.350 29 S CA -0.316 57.939 58.200 0.091 0.000 1.024 29 S CB -0.256 62.991 63.200 0.078 0.000 0.864 29 S HN 0.397 nan 8.310 nan 0.000 0.536 30 F N 2.446 122.392 119.950 -0.007 0.000 2.091 30 F HA -0.142 4.385 4.527 -0.001 0.000 0.299 30 F C 2.528 178.320 175.800 -0.013 0.000 1.103 30 F CA 2.201 60.193 58.000 -0.014 0.000 1.228 30 F CB -1.142 37.849 39.000 -0.015 0.000 0.984 30 F HN 0.708 nan 8.300 nan 0.000 0.477 31 S N 0.357 116.085 115.700 0.047 0.000 2.398 31 S HA -0.243 4.227 4.470 -0.000 0.000 0.220 31 S C 1.849 176.398 174.600 -0.085 0.000 1.038 31 S CA 1.451 59.620 58.200 -0.052 0.000 1.080 31 S CB -0.661 62.554 63.200 0.025 0.000 1.039 31 S HN 0.408 nan 8.310 nan 0.000 0.419 32 E N 0.828 121.009 120.200 -0.032 0.000 2.136 32 E HA -0.187 4.163 4.350 -0.000 0.000 0.208 32 E C 0.269 176.834 176.600 -0.059 0.000 1.035 32 E CA 1.392 57.772 56.400 -0.034 0.000 0.838 32 E CB -0.209 29.486 29.700 -0.008 0.000 0.748 32 E HN 0.398 nan 8.360 nan 0.000 0.459 33 D N -2.125 118.231 120.400 -0.074 0.000 2.452 33 D HA 0.094 4.734 4.640 -0.000 0.000 0.226 33 D C -2.203 174.007 176.300 -0.151 0.000 1.366 33 D CA -1.402 52.535 54.000 -0.105 0.000 0.986 33 D CB 1.535 42.300 40.800 -0.059 0.000 1.420 33 D HN -0.245 nan 8.370 nan 0.000 0.583 34 P HA 0.057 nan 4.420 nan 0.000 0.218 34 P C 1.474 178.685 177.300 -0.148 0.000 1.152 34 P CA 0.664 63.472 63.100 -0.487 0.000 0.826 34 P CB 0.288 31.432 31.700 -0.927 0.000 0.790 35 G N 0.969 109.700 108.800 -0.115 0.000 2.450 35 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.220 35 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.220 35 G C 1.661 176.550 174.900 -0.018 0.000 1.130 35 G CA 0.722 45.794 45.100 -0.047 0.000 0.760 35 G HN 0.176 nan 8.290 nan 0.000 0.557 36 K N 0.355 120.744 120.400 -0.018 0.000 1.965 36 K HA 0.037 4.357 4.320 -0.000 0.000 0.218 36 K C 2.382 178.989 176.600 0.011 0.000 1.048 36 K CA 0.654 56.939 56.287 -0.004 0.000 0.960 36 K CB -1.120 31.382 32.500 0.002 0.000 0.732 36 K HN 0.296 nan 8.250 nan 0.000 0.444 37 L N 1.617 122.877 121.223 0.061 0.000 2.651 37 L HA -0.139 4.201 4.340 -0.000 0.000 0.236 37 L C 1.814 178.732 176.870 0.079 0.000 1.173 37 L CA 0.836 55.728 54.840 0.087 0.000 0.843 37 L CB -0.372 41.812 42.059 0.208 0.000 0.964 37 L HN 0.304 nan 8.230 nan 0.000 0.454 38 T N -1.152 113.452 114.554 0.084 0.000 3.033 38 T HA 0.077 4.427 4.350 -0.000 0.000 0.248 38 T C 1.915 176.611 174.700 -0.007 0.000 1.040 38 T CA 0.787 62.925 62.100 0.063 0.000 1.133 38 T CB 0.216 69.141 68.868 0.095 0.000 0.895 38 T HN 0.391 nan 8.240 nan 0.000 0.465 39 A N 0.872 123.680 122.820 -0.020 0.000 2.067 39 A HA 0.168 4.488 4.320 -0.000 0.000 0.219 39 A C 2.140 179.672 177.584 -0.085 0.000 1.158 39 A CA 0.871 52.883 52.037 -0.040 0.000 0.661 39 A CB -0.554 18.427 19.000 -0.031 0.000 0.801 39 A HN 0.448 nan 8.150 nan 0.000 0.452 40 L N -0.764 120.382 121.223 -0.127 0.000 2.127 40 L HA 0.092 4.432 4.340 -0.000 0.000 0.203 40 L C 2.232 178.912 176.870 -0.317 0.000 1.080 40 L CA 0.918 55.605 54.840 -0.255 0.000 0.768 40 L CB -0.127 41.751 42.059 -0.303 0.000 0.924 40 L HN 0.357 nan 8.230 nan 0.000 0.444 41 I N -0.388 120.049 120.570 -0.222 0.000 2.252 41 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 41 I C 2.432 178.476 176.117 -0.120 0.000 1.102 41 I CA 1.363 62.546 61.300 -0.195 0.000 1.385 41 I CB -0.423 37.501 38.000 -0.127 0.000 1.064 41 I HN 0.406 nan 8.210 nan 0.000 0.414 42 E N 0.650 120.805 120.200 -0.075 0.000 2.070 42 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 42 E C 2.313 178.889 176.600 -0.039 0.000 1.004 42 E CA 1.895 58.273 56.400 -0.037 0.000 0.805 42 E CB 0.015 29.702 29.700 -0.021 0.000 0.744 42 E HN 0.282 nan 8.360 nan 0.000 0.451 43 S N -0.616 115.039 115.700 -0.074 0.000 2.356 43 S HA -0.124 4.345 4.470 -0.000 0.000 0.223 43 S C 2.019 176.608 174.600 -0.018 0.000 1.032 43 S CA 1.126 59.297 58.200 -0.048 0.000 1.005 43 S CB -0.135 63.020 63.200 -0.075 0.000 0.867 43 S HN 0.185 nan 8.310 nan 0.000 0.449 44 V N 2.090 121.932 119.914 -0.121 0.000 2.343 44 V HA -0.099 4.021 4.120 -0.000 0.000 0.247 44 V C 2.253 178.397 176.094 0.083 0.000 1.051 44 V CA 1.530 63.783 62.300 -0.078 0.000 1.036 44 V CB -0.562 30.970 31.823 -0.484 0.000 0.654 44 V HN 0.493 nan 8.190 nan 0.000 0.451 45 L N -0.360 120.880 121.223 0.028 0.000 2.349 45 L HA -0.167 4.173 4.340 -0.000 0.000 0.220 45 L C 2.226 179.152 176.870 0.093 0.000 1.130 45 L CA 1.581 56.468 54.840 0.077 0.000 0.791 45 L CB -0.612 41.484 42.059 0.063 0.000 0.918 45 L HN 0.428 nan 8.230 nan 0.000 0.444 46 T N -2.561 112.046 114.554 0.087 0.000 3.046 46 T HA -0.056 4.294 4.350 -0.000 0.000 0.242 46 T C 1.873 176.630 174.700 0.095 0.000 1.018 46 T CA 1.187 63.335 62.100 0.080 0.000 1.131 46 T CB 0.152 69.054 68.868 0.057 0.000 0.904 46 T HN 0.439 nan 8.240 nan 0.000 0.459 47 T N -0.349 114.288 114.554 0.140 0.000 3.014 47 T HA -0.018 4.331 4.350 -0.000 0.000 0.263 47 T C 1.316 176.036 174.700 0.034 0.000 1.078 47 T CA 0.897 63.060 62.100 0.105 0.000 1.135 47 T CB -0.323 68.628 68.868 0.138 0.000 0.895 47 T HN 0.376 nan 8.240 nan 0.000 0.480 48 H N 0.824 119.935 119.070 0.069 0.000 2.594 48 H HA 0.431 4.987 4.556 -0.000 0.000 0.279 48 H C 0.398 175.657 175.328 -0.115 0.000 1.042 48 H CA -0.512 55.528 56.048 -0.014 0.000 1.177 48 H CB -0.082 29.695 29.762 0.025 0.000 1.524 48 H HN 0.351 nan 8.280 nan 0.000 0.537 49 Q N 1.118 120.957 119.800 0.065 0.000 2.402 49 Q HA -0.147 4.193 4.340 -0.000 0.000 0.356 49 Q C -2.296 173.689 176.000 -0.025 0.000 1.344 49 Q CA -0.125 55.696 55.803 0.029 0.000 1.062 49 Q CB -0.708 28.044 28.738 0.024 0.000 1.268 49 Q HN 0.436 nan 8.270 nan 0.000 0.383 50 P HA 0.002 nan 4.420 nan 0.000 0.275 50 P C 0.361 177.673 177.300 0.021 0.000 1.227 50 P CA 0.116 63.177 63.100 -0.065 0.000 0.781 50 P CB 0.878 32.605 31.700 0.046 0.000 0.906 51 T N -0.388 114.181 114.554 0.024 0.000 2.640 51 T HA -0.053 4.296 4.350 -0.000 0.000 0.316 51 T C 1.004 175.755 174.700 0.084 0.000 1.036 51 T CA -0.267 61.888 62.100 0.093 0.000 1.009 51 T CB -0.010 68.910 68.868 0.087 0.000 1.017 51 T HN 0.495 nan 8.240 nan 0.000 0.530 52 W N 0.877 122.097 121.300 -0.133 0.000 2.315 52 W HA -0.146 4.514 4.660 -0.000 0.000 0.323 52 W C 2.086 178.490 176.519 -0.191 0.000 1.233 52 W CA 2.076 59.215 57.345 -0.342 0.000 1.267 52 W CB -0.535 28.589 29.460 -0.560 0.000 1.160 52 W HN 0.778 nan 8.180 nan 0.000 0.474 53 D N 0.114 120.620 120.400 0.177 0.000 2.123 53 D HA -0.221 4.418 4.640 -0.000 0.000 0.196 53 D C 1.586 177.858 176.300 -0.047 0.000 0.992 53 D CA 1.991 56.017 54.000 0.044 0.000 0.833 53 D CB -0.657 40.236 40.800 0.156 0.000 0.954 53 D HN 0.213 nan 8.370 nan 0.000 0.455 54 D N 0.204 120.623 120.400 0.032 0.000 2.172 54 D HA -0.144 4.495 4.640 -0.000 0.000 0.196 54 D C 2.219 178.615 176.300 0.159 0.000 0.999 54 D CA 0.652 54.713 54.000 0.102 0.000 0.856 54 D CB -0.473 40.307 40.800 -0.033 0.000 0.934 54 D HN 0.268 nan 8.370 nan 0.000 0.453 55 C N 0.689 119.977 119.300 -0.021 0.000 2.440 55 C HA -0.059 4.401 4.460 -0.000 0.000 0.278 55 C C 2.467 177.356 174.990 -0.169 0.000 1.295 55 C CA 0.181 59.166 59.018 -0.055 0.000 1.738 55 C CB -0.583 27.128 27.740 -0.048 0.000 1.987 55 C HN 0.345 nan 8.230 nan 0.000 0.492 56 Q N 0.737 120.331 119.800 -0.344 0.000 2.224 56 Q HA -0.129 4.211 4.340 -0.000 0.000 0.203 56 Q C 1.966 177.870 176.000 -0.160 0.000 0.970 56 Q CA 1.232 56.837 55.803 -0.331 0.000 0.865 56 Q CB -0.509 27.933 28.738 -0.494 0.000 0.922 56 Q HN 0.734 nan 8.270 nan 0.000 0.445 57 Q N -0.141 119.608 119.800 -0.085 0.000 2.123 57 Q HA 0.054 4.393 4.340 -0.000 0.000 0.196 57 Q C 2.230 178.162 176.000 -0.115 0.000 0.958 57 Q CA 0.223 55.995 55.803 -0.051 0.000 0.841 57 Q CB 0.074 28.842 28.738 0.050 0.000 0.915 57 Q HN 0.295 nan 8.270 nan 0.000 0.455 58 L N 0.718 121.875 121.223 -0.110 0.000 1.963 58 L HA -0.290 4.050 4.340 -0.000 0.000 0.220 58 L C 2.350 179.129 176.870 -0.151 0.000 1.076 58 L CA 1.521 56.239 54.840 -0.204 0.000 0.772 58 L CB -0.445 41.533 42.059 -0.136 0.000 0.892 58 L HN 0.308 nan 8.230 nan 0.000 0.435 59 L N -1.085 120.062 121.223 -0.126 0.000 2.017 59 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 59 L C 2.648 179.453 176.870 -0.109 0.000 1.073 59 L CA 1.400 56.162 54.840 -0.130 0.000 0.745 59 L CB -1.308 40.675 42.059 -0.127 0.000 0.894 59 L HN 0.394 nan 8.230 nan 0.000 0.432 60 G N -0.000 108.743 108.800 -0.094 0.000 2.529 60 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.219 60 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.219 60 G C 1.536 176.412 174.900 -0.039 0.000 1.177 60 G CA 1.598 46.662 45.100 -0.061 0.000 0.773 60 G HN 0.413 nan 8.290 nan 0.000 0.573 61 T N 0.479 114.998 114.554 -0.058 0.000 2.951 61 T HA 0.093 4.443 4.350 -0.000 0.000 0.268 61 T C 2.251 176.956 174.700 0.008 0.000 1.073 61 T CA 0.865 62.952 62.100 -0.022 0.000 1.134 61 T CB 0.025 68.804 68.868 -0.149 0.000 0.884 61 T HN 0.161 nan 8.240 nan 0.000 0.479 62 L N -0.699 120.504 121.223 -0.033 0.000 2.425 62 L HA 0.392 4.731 4.340 -0.000 0.000 0.215 62 L C 0.634 177.492 176.870 -0.020 0.000 1.065 62 L CA 0.414 55.247 54.840 -0.012 0.000 0.842 62 L CB 0.115 42.150 42.059 -0.040 0.000 1.033 62 L HN 0.151 nan 8.230 nan 0.000 0.474 63 L N -1.216 119.969 121.223 -0.065 0.000 2.313 63 L HA 0.480 4.820 4.340 -0.000 0.000 0.268 63 L C 0.301 177.149 176.870 -0.036 0.000 1.010 63 L CA -0.726 54.065 54.840 -0.082 0.000 0.814 63 L CB 1.708 43.641 42.059 -0.209 0.000 1.304 63 L HN 0.039 nan 8.230 nan 0.000 0.441 64 T N -2.746 111.800 114.554 -0.014 0.000 2.881 64 T HA 0.269 4.619 4.350 -0.000 0.000 0.278 64 T C 1.225 175.918 174.700 -0.012 0.000 0.982 64 T CA -0.062 62.038 62.100 0.001 0.000 0.989 64 T CB 1.508 70.389 68.868 0.022 0.000 1.058 64 T HN 0.707 nan 8.240 nan 0.000 0.529 65 G N -0.177 108.621 108.800 -0.003 0.000 2.469 65 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 65 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 65 G C 1.311 176.211 174.900 -0.001 0.000 1.150 65 G CA 0.658 45.756 45.100 -0.004 0.000 0.763 65 G HN 0.862 nan 8.290 nan 0.000 0.561 66 E N 0.192 120.398 120.200 0.010 0.000 2.107 66 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 66 E C 2.462 179.074 176.600 0.020 0.000 0.982 66 E CA 0.809 57.221 56.400 0.018 0.000 0.809 66 E CB -0.040 29.677 29.700 0.028 0.000 0.756 66 E HN 0.575 nan 8.360 nan 0.000 0.459 67 E N 0.885 121.096 120.200 0.019 0.000 2.106 67 E HA -0.170 4.179 4.350 -0.000 0.000 0.192 67 E C 2.013 178.548 176.600 -0.108 0.000 0.984 67 E CA 0.851 57.253 56.400 0.004 0.000 0.806 67 E CB 0.054 29.762 29.700 0.013 0.000 0.750 67 E HN 0.032 nan 8.360 nan 0.000 0.458 68 K N 0.643 120.984 120.400 -0.098 0.000 2.062 68 K HA -0.199 4.120 4.320 -0.000 0.000 0.205 68 K C 2.266 178.835 176.600 -0.053 0.000 1.051 68 K CA 1.070 57.295 56.287 -0.104 0.000 0.941 68 K CB 0.125 32.579 32.500 -0.076 0.000 0.719 68 K HN -0.108 nan 8.250 nan 0.000 0.440 69 Q N 1.103 120.889 119.800 -0.023 0.000 2.124 69 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 69 Q C 1.953 177.949 176.000 -0.007 0.000 0.977 69 Q CA 1.593 57.395 55.803 -0.002 0.000 0.850 69 Q CB -0.099 28.644 28.738 0.008 0.000 0.901 69 Q HN 0.215 nan 8.270 nan 0.000 0.429 70 R N -0.958 119.537 120.500 -0.007 0.000 2.075 70 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 70 R C 2.055 178.340 176.300 -0.025 0.000 1.126 70 R CA 1.376 57.477 56.100 0.002 0.000 0.963 70 R CB -0.162 30.163 30.300 0.042 0.000 0.858 70 R HN 0.216 nan 8.270 nan 0.000 0.435 71 V N 1.613 121.493 119.914 -0.056 0.000 2.295 71 V HA -0.275 3.844 4.120 -0.000 0.000 0.246 71 V C 2.438 178.454 176.094 -0.130 0.000 1.049 71 V CA 1.692 63.934 62.300 -0.097 0.000 1.024 71 V CB -0.434 31.291 31.823 -0.164 0.000 0.648 71 V HN 0.314 nan 8.190 nan 0.000 0.447 72 L N -0.939 120.238 121.223 -0.076 0.000 1.955 72 L HA -0.214 4.125 4.340 -0.000 0.000 0.213 72 L C 2.543 179.318 176.870 -0.159 0.000 1.072 72 L CA 1.429 56.237 54.840 -0.053 0.000 0.755 72 L CB -0.781 41.339 42.059 0.101 0.000 0.888 72 L HN 0.263 nan 8.230 nan 0.000 0.432 73 L N -0.229 120.952 121.223 -0.069 0.000 2.021 73 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 73 L C 2.800 179.598 176.870 -0.119 0.000 1.074 73 L CA 1.906 56.706 54.840 -0.067 0.000 0.760 73 L CB -1.259 40.784 42.059 -0.027 0.000 0.889 73 L HN 0.408 nan 8.230 nan 0.000 0.433 74 E N -0.526 119.601 120.200 -0.122 0.000 2.077 74 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 74 E C 2.214 178.689 176.600 -0.207 0.000 0.989 74 E CA 1.295 57.621 56.400 -0.123 0.000 0.800 74 E CB -0.111 29.541 29.700 -0.079 0.000 0.746 74 E HN 0.460 nan 8.360 nan 0.000 0.452 75 A N 1.457 124.062 122.820 -0.358 0.000 1.865 75 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 75 A C 2.234 179.492 177.584 -0.543 0.000 1.191 75 A CA 1.950 53.628 52.037 -0.598 0.000 0.623 75 A CB -0.604 17.642 19.000 -1.256 0.000 0.826 75 A HN 0.143 nan 8.150 nan 0.000 0.444 76 R N -0.328 119.865 120.500 -0.511 0.000 2.113 76 R HA -0.161 4.178 4.340 -0.000 0.000 0.244 76 R C 2.123 178.354 176.300 -0.115 0.000 1.142 76 R CA 1.909 57.874 56.100 -0.225 0.000 0.953 76 R CB -0.306 29.941 30.300 -0.089 0.000 0.860 76 R HN 0.509 nan 8.270 nan 0.000 0.438 77 K N -0.394 119.940 120.400 -0.110 0.000 2.442 77 K HA -0.093 4.227 4.320 -0.000 0.000 0.199 77 K C 1.083 177.650 176.600 -0.054 0.000 1.044 77 K CA 1.073 57.322 56.287 -0.064 0.000 0.941 77 K CB 0.126 32.592 32.500 -0.057 0.000 0.759 77 K HN 0.183 nan 8.250 nan 0.000 0.472 78 A N 1.002 123.776 122.820 -0.077 0.000 2.577 78 A HA 0.148 4.467 4.320 -0.000 0.000 0.280 78 A C 0.110 177.681 177.584 -0.021 0.000 1.331 78 A CA -0.331 51.677 52.037 -0.049 0.000 0.935 78 A CB 0.434 19.397 19.000 -0.063 0.000 1.082 78 A HN -0.035 nan 8.150 nan 0.000 0.525 79 V N 1.743 121.654 119.914 -0.005 0.000 2.370 79 V HA 0.449 4.569 4.120 -0.000 0.000 0.257 79 V C 1.040 177.153 176.094 0.032 0.000 1.064 79 V CA 0.522 62.843 62.300 0.036 0.000 0.975 79 V CB -0.195 31.668 31.823 0.067 0.000 1.067 79 V HN 0.739 nan 8.190 nan 0.000 0.485 89 L N 1.964 123.206 121.223 0.032 0.000 2.472 89 L HA 0.282 4.622 4.340 -0.000 0.000 0.260 89 L C -1.215 175.677 176.870 0.037 0.000 1.209 89 L CA -1.494 53.364 54.840 0.030 0.000 0.817 89 L CB -0.109 41.967 42.059 0.028 0.000 1.106 89 L HN -0.043 nan 8.230 nan 0.000 0.479 90 P HA -0.220 nan 4.420 nan 0.000 0.218 90 P C 0.953 178.280 177.300 0.045 0.000 1.154 90 P CA 1.886 65.009 63.100 0.038 0.000 0.872 90 P CB -0.109 31.609 31.700 0.030 0.000 0.790 91 N N -0.323 118.401 118.700 0.040 0.000 2.188 91 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 91 N C 1.471 177.015 175.510 0.057 0.000 1.018 91 N CA 1.306 54.382 53.050 0.043 0.000 0.858 91 N CB -1.194 37.314 38.487 0.035 0.000 0.989 91 N HN 0.225 nan 8.380 nan 0.000 0.426 92 E N -0.072 120.164 120.200 0.059 0.000 2.208 92 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 92 E C 1.685 178.341 176.600 0.094 0.000 0.988 92 E CA 0.498 56.942 56.400 0.073 0.000 0.828 92 E CB 0.115 29.852 29.700 0.061 0.000 0.763 92 E HN 0.200 nan 8.360 nan 0.000 0.478 93 V N 1.960 121.927 119.914 0.090 0.000 2.283 93 V HA -0.221 3.898 4.120 -0.000 0.000 0.243 93 V C 1.748 177.934 176.094 0.153 0.000 1.039 93 V CA 1.836 64.205 62.300 0.116 0.000 1.016 93 V CB -0.302 31.575 31.823 0.090 0.000 0.650 93 V HN 0.219 nan 8.190 nan 0.000 0.449 94 D N 0.397 120.866 120.400 0.115 0.000 2.182 94 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 94 D C 2.101 178.464 176.300 0.104 0.000 0.986 94 D CA 1.575 55.637 54.000 0.103 0.000 0.847 94 D CB -0.048 40.786 40.800 0.056 0.000 0.942 94 D HN 0.473 nan 8.370 nan 0.000 0.467 95 A N 0.622 123.507 122.820 0.109 0.000 2.016 95 A HA 0.164 4.483 4.320 -0.000 0.000 0.217 95 A C 2.197 179.871 177.584 0.151 0.000 1.162 95 A CA 1.531 53.630 52.037 0.104 0.000 0.662 95 A CB -0.063 18.997 19.000 0.100 0.000 0.812 95 A HN 0.236 nan 8.150 nan 0.000 0.450 96 A N -2.314 120.638 122.820 0.220 0.000 1.924 96 A HA 0.459 4.778 4.320 -0.000 0.000 0.211 96 A C 0.650 178.518 177.584 0.473 0.000 1.198 96 A CA 0.542 52.759 52.037 0.301 0.000 0.657 96 A CB -0.004 19.147 19.000 0.252 0.000 0.852 96 A HN 0.482 nan 8.150 nan 0.000 0.454 97 F N 1.707 121.823 119.950 0.277 0.000 2.523 97 F HA 0.362 4.889 4.527 -0.001 0.000 0.322 97 F C -2.614 173.367 175.800 0.301 0.000 1.361 97 F CA -2.702 55.487 58.000 0.314 0.000 1.151 97 F CB 1.539 40.598 39.000 0.100 0.000 1.391 97 F HN 0.009 nan 8.300 nan 0.000 0.566 98 P HA 0.099 nan 4.420 nan 0.000 0.271 98 P C 0.717 178.154 177.300 0.229 0.000 1.216 98 P CA 0.106 63.266 63.100 0.099 0.000 0.771 98 P CB 1.541 33.112 31.700 -0.215 0.000 0.864 99 L N 0.985 122.327 121.223 0.199 0.000 2.095 99 L HA -0.004 4.336 4.340 -0.000 0.000 0.204 99 L C 1.301 178.309 176.870 0.230 0.000 1.080 99 L CA 0.928 55.917 54.840 0.248 0.000 0.759 99 L CB -0.532 41.628 42.059 0.168 0.000 0.914 99 L HN 0.342 nan 8.230 nan 0.000 0.439 100 E N 1.321 121.536 120.200 0.024 0.000 2.366 100 E HA 0.080 4.430 4.350 -0.000 0.000 0.266 100 E C -0.195 176.098 176.600 -0.512 0.000 1.051 100 E CA -0.445 55.884 56.400 -0.118 0.000 0.884 100 E CB 0.613 30.229 29.700 -0.140 0.000 1.006 100 E HN 0.075 nan 8.360 nan 0.000 0.417 101 R N 2.918 122.974 120.500 -0.741 0.000 2.480 101 R HA 0.037 4.377 4.340 -0.000 0.000 0.303 101 R C -1.886 173.719 176.300 -1.159 0.000 0.985 101 R CA -0.756 54.443 56.100 -1.503 0.000 1.051 101 R CB 0.063 29.899 30.300 -0.774 0.000 0.935 101 R HN 0.319 nan 8.270 nan 0.000 0.410 102 P HA 0.082 nan 4.420 nan 0.000 0.278 102 P C -0.759 176.038 177.300 -0.838 0.000 1.266 102 P CA -0.367 62.004 63.100 -1.215 0.000 0.807 102 P CB 0.685 31.136 31.700 -2.082 0.000 1.094 103 D N -1.323 118.786 120.400 -0.486 0.000 2.325 103 D HA -0.003 4.637 4.640 -0.000 0.000 0.234 103 D C -0.347 175.965 176.300 0.021 0.000 1.122 103 D CA -0.260 53.626 54.000 -0.189 0.000 0.850 103 D CB -0.498 40.253 40.800 -0.082 0.000 0.921 103 D HN 0.184 nan 8.370 nan 0.000 0.513 104 W N 2.006 123.231 121.300 -0.127 0.000 2.381 104 W HA 0.248 4.908 4.660 -0.000 0.000 0.321 104 W C 0.484 176.982 176.519 -0.034 0.000 1.407 104 W CA -1.100 56.222 57.345 -0.038 0.000 1.274 104 W CB -0.356 29.098 29.460 -0.009 0.000 1.310 104 W HN -0.054 nan 8.180 nan 0.000 0.551 105 D N 3.397 123.900 120.400 0.171 0.000 2.347 105 D HA 0.024 4.663 4.640 -0.000 0.000 0.235 105 D C 0.933 177.250 176.300 0.027 0.000 1.149 105 D CA -0.541 53.465 54.000 0.010 0.000 0.850 105 D CB 0.482 41.247 40.800 -0.058 0.000 1.061 105 D HN 0.346 nan 8.370 nan 0.000 0.487 106 Y N 1.533 121.873 120.300 0.066 0.000 2.483 106 Y HA -0.085 4.465 4.550 -0.000 0.000 0.291 106 Y C 1.851 177.775 175.900 0.040 0.000 1.143 106 Y CA 1.280 59.416 58.100 0.061 0.000 1.289 106 Y CB -1.084 37.420 38.460 0.072 0.000 0.983 106 Y HN 0.310 nan 8.280 nan 0.000 0.556 107 T N -2.259 112.134 114.554 -0.268 0.000 3.088 107 T HA 0.060 4.410 4.350 -0.000 0.000 0.259 107 T C 0.861 175.529 174.700 -0.054 0.000 1.122 107 T CA 0.392 62.409 62.100 -0.137 0.000 1.095 107 T CB -0.954 67.764 68.868 -0.250 0.000 0.930 107 T HN 0.524 nan 8.240 nan 0.000 0.508 108 T N -1.976 112.548 114.554 -0.049 0.000 2.897 108 T HA 0.458 4.807 4.350 -0.000 0.000 0.278 108 T C 1.186 175.869 174.700 -0.028 0.000 0.981 108 T CA -0.083 61.995 62.100 -0.036 0.000 0.973 108 T CB 1.380 70.224 68.868 -0.041 0.000 1.092 108 T HN 0.015 nan 8.240 nan 0.000 0.543 109 T N -0.466 114.060 114.554 -0.047 0.000 2.814 109 T HA -0.040 4.310 4.350 -0.000 0.000 0.254 109 T C 1.736 176.366 174.700 -0.116 0.000 1.037 109 T CA 1.491 63.554 62.100 -0.061 0.000 1.143 109 T CB -0.668 68.167 68.868 -0.055 0.000 0.866 109 T HN 0.845 nan 8.240 nan 0.000 0.431 110 E N 0.188 120.297 120.200 -0.152 0.000 2.204 110 E HA 0.040 4.389 4.350 -0.000 0.000 0.195 110 E C 2.311 178.686 176.600 -0.375 0.000 0.990 110 E CA 1.128 57.353 56.400 -0.291 0.000 0.821 110 E CB -0.744 28.801 29.700 -0.258 0.000 0.750 110 E HN 0.521 nan 8.360 nan 0.000 0.477 111 G N 1.536 110.233 108.800 -0.172 0.000 2.414 111 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.215 111 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.215 111 G C 1.730 176.569 174.900 -0.101 0.000 1.188 111 G CA 0.668 45.718 45.100 -0.084 0.000 0.783 111 G HN 0.124 nan 8.290 nan 0.000 0.537 112 R N 0.093 120.565 120.500 -0.046 0.000 2.120 112 R HA -0.028 4.312 4.340 -0.000 0.000 0.234 112 R C 2.438 178.686 176.300 -0.087 0.000 1.123 112 R CA 1.135 57.229 56.100 -0.010 0.000 0.975 112 R CB -0.266 30.051 30.300 0.029 0.000 0.866 112 R HN 0.257 nan 8.270 nan 0.000 0.446 113 N N -0.085 118.506 118.700 -0.182 0.000 2.084 113 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 113 N C 1.587 176.944 175.510 -0.255 0.000 1.030 113 N CA 1.267 54.186 53.050 -0.218 0.000 0.849 113 N CB -0.268 38.040 38.487 -0.298 0.000 1.012 113 N HN 0.252 nan 8.380 nan 0.000 0.423 114 H N 0.727 119.507 119.070 -0.484 0.000 2.253 114 H HA -0.068 4.488 4.556 -0.000 0.000 0.296 114 H C 2.269 177.245 175.328 -0.585 0.000 1.074 114 H CA 1.096 56.631 56.048 -0.855 0.000 1.263 114 H CB -0.935 27.585 29.762 -2.071 0.000 1.363 114 H HN 0.135 nan 8.280 nan 0.000 0.489 115 L N -0.094 120.939 121.223 -0.317 0.000 2.058 115 L HA -0.294 4.046 4.340 -0.000 0.000 0.226 115 L C 2.739 179.701 176.870 0.154 0.000 1.089 115 L CA 1.540 56.438 54.840 0.096 0.000 0.799 115 L CB -0.582 41.565 42.059 0.146 0.000 0.900 115 L HN 0.091 nan 8.230 nan 0.000 0.442 116 V N -0.809 119.145 119.914 0.067 0.000 2.295 116 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 116 V C 2.239 178.405 176.094 0.120 0.000 1.049 116 V CA 1.724 64.076 62.300 0.087 0.000 1.024 116 V CB -0.467 31.379 31.823 0.038 0.000 0.648 116 V HN 0.330 nan 8.190 nan 0.000 0.447 117 L N -0.246 121.035 121.223 0.098 0.000 1.971 117 L HA -0.255 4.084 4.340 -0.000 0.000 0.215 117 L C 2.330 179.345 176.870 0.242 0.000 1.072 117 L CA 2.438 57.362 54.840 0.140 0.000 0.758 117 L CB -1.134 41.003 42.059 0.129 0.000 0.889 117 L HN 0.467 nan 8.230 nan 0.000 0.433 118 Y N 0.277 120.689 120.300 0.187 0.000 2.139 118 Y HA -0.355 4.195 4.550 -0.001 0.000 0.282 118 Y C 2.746 178.827 175.900 0.302 0.000 1.179 118 Y CA 2.311 60.591 58.100 0.301 0.000 1.161 118 Y CB -0.167 38.514 38.460 0.368 0.000 0.970 118 Y HN 0.190 nan 8.280 nan 0.000 0.511 119 R N -0.346 120.395 120.500 0.402 0.000 2.189 119 R HA -0.148 4.192 4.340 -0.000 0.000 0.223 119 R C 2.182 178.570 176.300 0.147 0.000 1.092 119 R CA 1.405 57.665 56.100 0.267 0.000 0.989 119 R CB -0.090 30.351 30.300 0.234 0.000 0.876 119 R HN 0.538 nan 8.270 nan 0.000 0.457 120 Q N 0.060 119.937 119.800 0.129 0.000 2.062 120 Q HA -0.043 4.296 4.340 -0.000 0.000 0.196 120 Q C 2.066 178.096 176.000 0.050 0.000 0.967 120 Q CA 1.020 56.869 55.803 0.077 0.000 0.832 120 Q CB 0.056 28.836 28.738 0.069 0.000 0.899 120 Q HN 0.277 nan 8.270 nan 0.000 0.442 121 L N 0.582 121.850 121.223 0.074 0.000 2.079 121 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 121 L C 2.307 179.105 176.870 -0.120 0.000 1.081 121 L CA 0.694 55.529 54.840 -0.008 0.000 0.752 121 L CB -0.411 41.721 42.059 0.121 0.000 0.896 121 L HN 0.363 nan 8.230 nan 0.000 0.433 122 L N -0.247 120.993 121.223 0.029 0.000 2.156 122 L HA -0.170 4.169 4.340 -0.000 0.000 0.208 122 L C 2.392 179.244 176.870 -0.030 0.000 1.095 122 L CA 1.571 56.416 54.840 0.007 0.000 0.770 122 L CB -0.442 41.668 42.059 0.085 0.000 0.914 122 L HN 0.245 nan 8.230 nan 0.000 0.439 123 L N 0.713 121.936 121.223 -0.001 0.000 2.027 123 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 123 L C 2.699 179.555 176.870 -0.022 0.000 1.074 123 L CA 2.063 56.901 54.840 -0.003 0.000 0.745 123 L CB -0.890 41.177 42.059 0.015 0.000 0.898 123 L HN 0.244 nan 8.230 nan 0.000 0.433 124 A N -0.430 122.366 122.820 -0.041 0.000 1.873 124 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 124 A C 2.354 179.894 177.584 -0.073 0.000 1.193 124 A CA 1.979 53.984 52.037 -0.054 0.000 0.629 124 A CB -1.717 17.242 19.000 -0.068 0.000 0.826 124 A HN 0.541 nan 8.150 nan 0.000 0.447 125 G N -0.726 107.993 108.800 -0.136 0.000 2.418 125 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.217 125 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.217 125 G C 1.452 176.320 174.900 -0.055 0.000 1.158 125 G CA 1.172 46.184 45.100 -0.147 0.000 0.771 125 G HN 0.397 nan 8.290 nan 0.000 0.545 126 L N 0.242 121.443 121.223 -0.037 0.000 2.083 126 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 126 L C 2.968 179.923 176.870 0.142 0.000 1.083 126 L CA 1.689 56.553 54.840 0.040 0.000 0.752 126 L CB -0.448 41.614 42.059 0.006 0.000 0.899 126 L HN 0.312 nan 8.230 nan 0.000 0.433 127 Q N -1.407 118.428 119.800 0.059 0.000 2.033 127 Q HA -0.129 4.211 4.340 -0.000 0.000 0.196 127 Q C 1.952 177.970 176.000 0.030 0.000 0.970 127 Q CA 1.310 57.140 55.803 0.044 0.000 0.828 127 Q CB -0.080 28.666 28.738 0.013 0.000 0.895 127 Q HN 0.479 nan 8.270 nan 0.000 0.440 128 N N 1.274 119.981 118.700 0.010 0.000 2.025 128 N HA -0.165 4.575 4.740 -0.000 0.000 0.194 128 N C 1.668 177.190 175.510 0.020 0.000 1.044 128 N CA 1.621 54.671 53.050 0.000 0.000 0.851 128 N CB -0.668 37.807 38.487 -0.021 0.000 1.036 128 N HN 0.247 nan 8.380 nan 0.000 0.422 129 A N 0.113 122.964 122.820 0.051 0.000 2.084 129 A HA -0.047 4.273 4.320 -0.000 0.000 0.221 129 A C 1.980 179.633 177.584 0.116 0.000 1.161 129 A CA 1.799 53.895 52.037 0.099 0.000 0.653 129 A CB -0.976 18.110 19.000 0.142 0.000 0.802 129 A HN 0.383 nan 8.150 nan 0.000 0.457 130 G N -2.400 106.449 108.800 0.083 0.000 3.314 130 G HA2 0.327 4.287 3.960 -0.000 0.000 0.238 130 G HA3 0.327 4.287 3.960 -0.000 0.000 0.238 130 G C 1.240 176.077 174.900 -0.104 0.000 1.184 130 G CA 0.993 46.025 45.100 -0.113 0.000 0.806 130 G HN 0.740 nan 8.290 nan 0.000 0.536 131 R N 0.538 121.009 120.500 -0.048 0.000 2.052 131 R HA 0.520 4.859 4.340 -0.000 0.000 0.224 131 R C 2.049 178.317 176.300 -0.052 0.000 1.149 131 R CA 1.459 57.531 56.100 -0.046 0.000 0.962 131 R CB -1.409 28.875 30.300 -0.027 0.000 0.856 131 R HN 0.674 nan 8.270 nan 0.000 0.433 132 S N 0.000 115.677 115.700 -0.038 0.000 2.498 132 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 132 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 132 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 132 S HN 0.000 nan 8.310 nan 0.000 0.517