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 2qov_1_O DATA FIRST_RESID 2 DATA SEQUENCE DKKSARIRRA TRARRKLQEL GATRLVVHRT PRHIYAQVIA PNGSEVLVAA DATA SEQUENCE STVEKAIAEQ LKYTGNKDAA AAVGKAVAER ALEKGIKDVS FDRSGFQYHG DATA SEQUENCE RVQALADAAR EAGLQF 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.301 176.300 0.002 0.000 2.045 2 D CA 0.000 54.002 54.000 0.003 0.000 0.868 2 D CB 0.000 40.801 40.800 0.001 0.000 0.688 3 K N 3.039 123.446 120.400 0.011 0.000 2.211 3 K HA -0.197 4.123 4.320 -0.000 0.000 0.204 3 K C 1.319 177.923 176.600 0.006 0.000 1.047 3 K CA 1.334 57.631 56.287 0.016 0.000 0.935 3 K CB -0.039 32.481 32.500 0.034 0.000 0.728 3 K HN 0.293 nan 8.250 nan 0.000 0.452 4 K N 1.427 121.831 120.400 0.006 0.000 1.975 4 K HA 0.037 4.357 4.320 -0.000 0.000 0.210 4 K C 2.129 178.711 176.600 -0.030 0.000 1.041 4 K CA 2.032 58.318 56.287 -0.003 0.000 0.942 4 K CB -0.496 32.008 32.500 0.008 0.000 0.729 4 K HN 0.181 nan 8.250 nan 0.000 0.439 5 S N 1.098 116.783 115.700 -0.025 0.000 2.420 5 S HA -0.212 4.258 4.470 -0.000 0.000 0.237 5 S C 1.822 176.393 174.600 -0.047 0.000 1.023 5 S CA 0.993 59.172 58.200 -0.034 0.000 0.991 5 S CB -0.710 62.476 63.200 -0.023 0.000 0.792 5 S HN 0.497 nan 8.310 nan 0.000 0.488 6 A N 2.873 125.667 122.820 -0.044 0.000 1.873 6 A HA -0.208 4.112 4.320 -0.000 0.000 0.211 6 A C 2.048 179.580 177.584 -0.088 0.000 1.218 6 A CA 1.875 53.882 52.037 -0.050 0.000 0.659 6 A CB -1.095 17.885 19.000 -0.033 0.000 0.853 6 A HN 0.439 nan 8.150 nan 0.000 0.466 7 R N -0.022 120.396 120.500 -0.137 0.000 2.165 7 R HA -0.240 4.100 4.340 -0.000 0.000 0.254 7 R C 1.919 178.094 176.300 -0.209 0.000 1.153 7 R CA 2.194 58.150 56.100 -0.240 0.000 0.971 7 R CB -0.837 29.170 30.300 -0.488 0.000 0.878 7 R HN 0.643 nan 8.270 nan 0.000 0.449 8 I N 0.903 121.375 120.570 -0.164 0.000 2.053 8 I HA -0.384 3.786 4.170 -0.000 0.000 0.227 8 I C 2.530 178.590 176.117 -0.095 0.000 1.017 8 I CA 2.075 63.302 61.300 -0.122 0.000 1.315 8 I CB -0.708 37.242 38.000 -0.083 0.000 1.036 8 I HN 0.272 nan 8.210 nan 0.000 0.386 9 R N 1.650 122.107 120.500 -0.071 0.000 2.204 9 R HA -0.216 4.124 4.340 -0.000 0.000 0.253 9 R C 2.005 178.271 176.300 -0.057 0.000 1.172 9 R CA 1.581 57.648 56.100 -0.055 0.000 0.994 9 R CB -0.981 29.294 30.300 -0.042 0.000 0.874 9 R HN 0.380 nan 8.270 nan 0.000 0.462 10 R N 0.532 120.991 120.500 -0.069 0.000 2.096 10 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 10 R C 2.553 178.814 176.300 -0.067 0.000 1.134 10 R CA 1.709 57.771 56.100 -0.063 0.000 0.917 10 R CB -0.791 29.466 30.300 -0.072 0.000 0.832 10 R HN 0.404 nan 8.270 nan 0.000 0.430 11 A N 0.637 123.403 122.820 -0.091 0.000 2.076 11 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 11 A C 2.088 179.628 177.584 -0.074 0.000 1.160 11 A CA 1.895 53.878 52.037 -0.090 0.000 0.653 11 A CB -0.897 18.030 19.000 -0.121 0.000 0.801 11 A HN 0.381 nan 8.150 nan 0.000 0.455 12 T N -0.389 114.125 114.554 -0.067 0.000 2.751 12 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 12 T C 1.989 176.661 174.700 -0.046 0.000 1.045 12 T CA 1.947 64.015 62.100 -0.054 0.000 1.142 12 T CB -0.274 68.566 68.868 -0.047 0.000 0.851 12 T HN 0.621 nan 8.240 nan 0.000 0.474 13 R N 1.668 122.141 120.500 -0.044 0.000 2.075 13 R HA 0.040 4.380 4.340 -0.000 0.000 0.230 13 R C 2.461 178.738 176.300 -0.040 0.000 1.140 13 R CA 2.020 58.097 56.100 -0.037 0.000 0.928 13 R CB -1.084 29.196 30.300 -0.034 0.000 0.834 13 R HN 0.319 nan 8.270 nan 0.000 0.429 14 A N 0.549 123.340 122.820 -0.048 0.000 1.968 14 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 14 A C 1.810 179.361 177.584 -0.056 0.000 1.169 14 A CA 1.008 53.013 52.037 -0.053 0.000 0.638 14 A CB -0.376 18.585 19.000 -0.065 0.000 0.812 14 A HN 0.237 nan 8.150 nan 0.000 0.446 15 R N -0.940 119.524 120.500 -0.060 0.000 2.377 15 R HA -0.017 4.323 4.340 -0.000 0.000 0.207 15 R C 1.554 177.827 176.300 -0.044 0.000 1.075 15 R CA 0.940 57.005 56.100 -0.058 0.000 1.035 15 R CB -0.350 29.914 30.300 -0.060 0.000 0.857 15 R HN 0.430 nan 8.270 nan 0.000 0.475 16 R N -0.241 120.235 120.500 -0.039 0.000 2.276 16 R HA 0.161 4.501 4.340 -0.000 0.000 0.195 16 R C 1.802 178.086 176.300 -0.027 0.000 0.908 16 R CA 0.323 56.405 56.100 -0.030 0.000 1.083 16 R CB 0.051 30.335 30.300 -0.027 0.000 1.182 16 R HN -0.212 nan 8.270 nan 0.000 0.608 17 K N 0.494 120.877 120.400 -0.029 0.000 2.026 17 K HA -0.033 4.287 4.320 -0.000 0.000 0.208 17 K C 1.725 178.310 176.600 -0.025 0.000 1.048 17 K CA 1.205 57.477 56.287 -0.025 0.000 0.929 17 K CB -0.226 32.259 32.500 -0.026 0.000 0.713 17 K HN 0.058 nan 8.250 nan 0.000 0.439 18 L N 1.452 122.655 121.223 -0.033 0.000 1.994 18 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 18 L C 2.738 179.594 176.870 -0.024 0.000 1.071 18 L CA 1.676 56.496 54.840 -0.033 0.000 0.745 18 L CB -0.987 41.042 42.059 -0.050 0.000 0.892 18 L HN 0.299 nan 8.230 nan 0.000 0.431 19 Q N -0.451 119.334 119.800 -0.026 0.000 2.014 19 Q HA -0.282 4.058 4.340 -0.000 0.000 0.207 19 Q C 2.266 178.257 176.000 -0.015 0.000 0.993 19 Q CA 2.148 57.938 55.803 -0.020 0.000 0.850 19 Q CB -0.311 28.413 28.738 -0.023 0.000 0.916 19 Q HN 0.499 nan 8.270 nan 0.000 0.417 20 E N 0.677 120.868 120.200 -0.015 0.000 2.065 20 E HA -0.246 4.104 4.350 -0.000 0.000 0.201 20 E C 1.957 178.552 176.600 -0.008 0.000 1.016 20 E CA 1.455 57.848 56.400 -0.011 0.000 0.818 20 E CB -0.501 29.192 29.700 -0.012 0.000 0.749 20 E HN 0.548 nan 8.360 nan 0.000 0.453 21 L N 0.306 121.524 121.223 -0.009 0.000 2.549 21 L HA -0.064 4.276 4.340 -0.000 0.000 0.230 21 L C 1.326 178.195 176.870 -0.001 0.000 1.162 21 L CA 0.763 55.601 54.840 -0.004 0.000 0.834 21 L CB -0.538 41.518 42.059 -0.004 0.000 0.947 21 L HN 0.485 nan 8.230 nan 0.000 0.452 22 G N 0.313 109.111 108.800 -0.004 0.000 2.379 22 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.297 22 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.297 22 G C 0.273 175.175 174.900 0.004 0.000 1.004 22 G CA 0.388 45.488 45.100 -0.001 0.000 0.921 22 G HN 0.591 nan 8.290 nan 0.000 0.511 23 A N -0.216 122.606 122.820 0.003 0.000 2.282 23 A HA 0.875 5.195 4.320 -0.000 0.000 0.319 23 A C 0.860 178.451 177.584 0.010 0.000 1.121 23 A CA 0.447 52.490 52.037 0.010 0.000 0.836 23 A CB 0.623 19.630 19.000 0.011 0.000 1.146 23 A HN 1.523 nan 8.150 nan 0.000 0.494 24 T N 0.481 115.050 114.554 0.024 0.000 2.799 24 T HA 0.427 4.777 4.350 -0.000 0.000 0.296 24 T C 0.195 174.909 174.700 0.023 0.000 0.947 24 T CA -0.444 61.674 62.100 0.029 0.000 1.141 24 T CB -0.178 68.718 68.868 0.048 0.000 0.891 24 T HN 0.790 nan 8.240 nan 0.000 0.533 25 R N 2.427 122.931 120.500 0.006 0.000 2.668 25 R HA 0.690 5.030 4.340 -0.000 0.000 0.279 25 R C -0.972 175.328 176.300 -0.001 0.000 0.976 25 R CA -1.272 54.816 56.100 -0.021 0.000 0.978 25 R CB 0.971 31.241 30.300 -0.051 0.000 1.133 25 R HN 0.552 nan 8.270 nan 0.000 0.484 26 L N 2.786 123.997 121.223 -0.020 0.000 2.502 26 L HA 0.269 4.609 4.340 -0.000 0.000 0.247 26 L C -1.018 175.843 176.870 -0.015 0.000 1.180 26 L CA -0.698 54.170 54.840 0.046 0.000 0.956 26 L CB 1.234 43.391 42.059 0.163 0.000 1.282 26 L HN 0.526 nan 8.230 nan 0.000 0.470 27 V N 2.360 122.256 119.914 -0.029 0.000 3.061 27 V HA 0.015 4.135 4.120 -0.000 0.000 0.306 27 V C 0.436 176.551 176.094 0.034 0.000 1.118 27 V CA 0.471 62.744 62.300 -0.046 0.000 1.231 27 V CB 1.250 33.070 31.823 -0.004 0.000 0.956 27 V HN 0.474 nan 8.190 nan 0.000 0.499 28 V N 4.373 124.311 119.914 0.040 0.000 2.658 28 V HA 0.291 4.411 4.120 -0.000 0.000 0.259 28 V C -0.230 176.017 176.094 0.255 0.000 0.933 28 V CA -0.581 61.823 62.300 0.173 0.000 0.871 28 V CB 0.657 32.622 31.823 0.237 0.000 1.062 28 V HN 1.039 nan 8.190 nan 0.000 0.479 29 H N 6.078 125.265 119.070 0.195 0.000 2.582 29 H HA 0.550 5.106 4.556 -0.000 0.000 0.345 29 H C -0.569 174.912 175.328 0.254 0.000 1.104 29 H CA -0.041 56.174 56.048 0.277 0.000 1.390 29 H CB 1.400 31.212 29.762 0.084 0.000 1.461 29 H HN 0.715 nan 8.280 nan 0.000 0.551 30 R N 2.803 123.143 120.500 -0.268 0.000 2.854 30 R HA 0.411 4.751 4.340 -0.000 0.000 0.271 30 R C -1.260 174.885 176.300 -0.258 0.000 0.994 30 R CA -0.452 55.458 56.100 -0.316 0.000 0.945 30 R CB 1.929 31.763 30.300 -0.776 0.000 1.194 30 R HN 0.831 nan 8.270 nan 0.000 0.476 31 T N 0.472 115.041 114.554 0.025 0.000 2.821 31 T HA 0.394 4.744 4.350 -0.000 0.000 0.306 31 T C -2.270 172.478 174.700 0.081 0.000 1.313 31 T CA -1.318 60.862 62.100 0.134 0.000 1.012 31 T CB 1.723 70.796 68.868 0.342 0.000 1.298 31 T HN 0.347 nan 8.240 nan 0.000 0.502 32 P HA -0.057 nan 4.420 nan 0.000 0.216 32 P C 0.945 178.283 177.300 0.064 0.000 1.167 32 P CA 1.358 64.501 63.100 0.073 0.000 0.914 32 P CB 0.122 31.874 31.700 0.086 0.000 0.793 33 R N -2.530 117.995 120.500 0.042 0.000 2.468 33 R HA 0.189 4.529 4.340 -0.000 0.000 0.280 33 R C 0.024 176.071 176.300 -0.423 0.000 0.963 33 R CA 0.160 56.172 56.100 -0.147 0.000 1.083 33 R CB -0.004 30.236 30.300 -0.101 0.000 1.200 33 R HN 0.334 nan 8.270 nan 0.000 0.541 34 H N -1.244 117.799 119.070 -0.044 0.000 3.046 34 H HA 0.331 4.887 4.556 -0.000 0.000 0.361 34 H C -1.150 174.179 175.328 0.001 0.000 1.235 34 H CA -0.681 55.321 56.048 -0.076 0.000 1.146 34 H CB 1.755 31.524 29.762 0.012 0.000 1.859 34 H HN -0.152 nan 8.280 nan 0.000 0.548 35 I N 2.304 122.871 120.570 -0.005 0.000 2.647 35 I HA 0.314 4.484 4.170 -0.000 0.000 0.295 35 I C -0.767 175.274 176.117 -0.126 0.000 1.078 35 I CA -0.397 60.931 61.300 0.047 0.000 1.048 35 I CB 1.825 39.813 38.000 -0.019 0.000 1.239 35 I HN 0.569 nan 8.210 nan 0.000 0.421 36 Y N 2.928 123.297 120.300 0.115 0.000 2.857 36 Y HA 0.855 5.405 4.550 -0.000 0.000 0.318 36 Y C 0.063 176.029 175.900 0.110 0.000 1.313 36 Y CA -1.004 57.159 58.100 0.104 0.000 1.117 36 Y CB 1.895 40.422 38.460 0.111 0.000 1.344 36 Y HN 0.592 nan 8.280 nan 0.000 0.525 37 A N 1.265 124.255 122.820 0.283 0.000 2.596 37 A HA 0.579 4.899 4.320 -0.000 0.000 0.305 37 A C -2.071 175.608 177.584 0.159 0.000 1.032 37 A CA -0.809 51.351 52.037 0.204 0.000 0.776 37 A CB 1.256 20.361 19.000 0.174 0.000 1.253 37 A HN 0.689 nan 8.150 nan 0.000 0.402 38 Q N 0.967 120.846 119.800 0.132 0.000 2.430 38 Q HA 0.469 4.809 4.340 -0.000 0.000 0.253 38 Q C -1.730 174.316 176.000 0.078 0.000 0.945 38 Q CA -0.903 54.957 55.803 0.095 0.000 0.964 38 Q CB 1.296 30.081 28.738 0.078 0.000 1.460 38 Q HN 0.762 nan 8.270 nan 0.000 0.428 39 V N 4.465 124.423 119.914 0.074 0.000 2.287 39 V HA 0.198 4.318 4.120 -0.000 0.000 0.246 39 V C 0.468 176.587 176.094 0.041 0.000 1.165 39 V CA -0.041 62.298 62.300 0.065 0.000 1.088 39 V CB -0.482 31.387 31.823 0.077 0.000 1.242 39 V HN 0.657 nan 8.190 nan 0.000 0.497 40 I N 3.841 124.427 120.570 0.026 0.000 2.556 40 I HA 0.247 4.417 4.170 -0.000 0.000 0.284 40 I C 1.250 177.374 176.117 0.011 0.000 1.114 40 I CA 0.069 61.377 61.300 0.013 0.000 1.418 40 I CB 0.826 38.826 38.000 -0.001 0.000 1.394 40 I HN 0.597 nan 8.210 nan 0.000 0.552 41 A N 8.515 131.341 122.820 0.011 0.000 2.555 41 A HA 0.100 4.420 4.320 -0.000 0.000 0.233 41 A C -1.493 176.093 177.584 0.004 0.000 1.060 41 A CA -0.743 51.300 52.037 0.010 0.000 0.759 41 A CB -0.430 18.575 19.000 0.008 0.000 0.995 41 A HN 0.610 nan 8.150 nan 0.000 0.506 42 P HA -0.130 nan 4.420 nan 0.000 0.224 42 P C 0.132 177.430 177.300 -0.004 0.000 1.142 42 P CA 1.587 64.688 63.100 0.001 0.000 0.778 42 P CB -0.083 31.620 31.700 0.005 0.000 0.764 43 N N -1.840 116.859 118.700 -0.003 0.000 2.268 43 N HA 0.207 4.947 4.740 -0.000 0.000 0.204 43 N C 1.394 176.899 175.510 -0.008 0.000 1.124 43 N CA 0.672 53.719 53.050 -0.005 0.000 0.838 43 N CB -0.512 37.973 38.487 -0.003 0.000 0.994 43 N HN 0.033 nan 8.380 nan 0.000 0.489 44 G N -0.630 108.164 108.800 -0.010 0.000 2.322 44 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.264 44 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.264 44 G C 1.051 175.944 174.900 -0.012 0.000 0.992 44 G CA 1.178 46.269 45.100 -0.014 0.000 0.624 44 G HN 0.406 nan 8.290 nan 0.000 0.543 45 S N 0.902 116.597 115.700 -0.009 0.000 2.215 45 S HA 0.331 4.801 4.470 -0.000 0.000 0.153 45 S C 0.869 175.466 174.600 -0.005 0.000 1.352 45 S CA 0.374 58.569 58.200 -0.008 0.000 2.310 45 S CB -0.174 63.023 63.200 -0.006 0.000 0.348 45 S HN 0.872 nan 8.310 nan 0.000 0.354 46 E N 2.699 122.898 120.200 -0.002 0.000 2.568 46 E HA -0.015 4.335 4.350 -0.000 0.000 0.262 46 E C 0.118 176.721 176.600 0.005 0.000 0.961 46 E CA 0.042 56.443 56.400 0.001 0.000 0.945 46 E CB -0.004 29.698 29.700 0.003 0.000 0.924 46 E HN 0.137 nan 8.360 nan 0.000 0.467 47 V N 2.897 122.816 119.914 0.008 0.000 3.894 47 V HA 0.145 4.265 4.120 -0.000 0.000 0.268 47 V C 1.636 177.741 176.094 0.020 0.000 0.956 47 V CA -0.142 62.166 62.300 0.015 0.000 0.843 47 V CB -0.216 31.618 31.823 0.018 0.000 1.198 47 V HN 0.806 nan 8.190 nan 0.000 0.393 48 L N -1.381 119.858 121.223 0.027 0.000 2.627 48 L HA 0.247 4.587 4.340 -0.000 0.000 0.253 48 L C 0.359 177.250 176.870 0.034 0.000 1.042 48 L CA 0.484 55.342 54.840 0.030 0.000 1.110 48 L CB 0.808 42.888 42.059 0.036 0.000 2.151 48 L HN 0.626 nan 8.230 nan 0.000 0.539 49 V N -2.529 117.411 119.914 0.042 0.000 4.504 49 V HA 1.021 5.141 4.120 -0.000 0.000 0.298 49 V C -0.834 175.289 176.094 0.048 0.000 1.446 49 V CA -0.071 62.256 62.300 0.045 0.000 0.890 49 V CB 1.205 33.061 31.823 0.056 0.000 1.281 49 V HN 0.106 nan 8.190 nan 0.000 0.461 50 A N -1.143 121.710 122.820 0.055 0.000 2.522 50 A HA 1.019 5.339 4.320 -0.000 0.000 0.294 50 A C -0.675 176.945 177.584 0.059 0.000 1.001 50 A CA -0.128 51.945 52.037 0.061 0.000 0.642 50 A CB 0.368 19.397 19.000 0.047 0.000 1.326 50 A HN 2.889 nan 8.150 nan 0.000 0.435 51 A N 0.017 122.876 122.820 0.064 0.000 2.599 51 A HA 0.863 5.183 4.320 -0.000 0.000 0.306 51 A C -0.622 176.978 177.584 0.026 0.000 1.014 51 A CA 0.464 52.526 52.037 0.042 0.000 0.784 51 A CB -0.026 19.006 19.000 0.054 0.000 1.229 51 A HN 2.786 nan 8.150 nan 0.000 0.398 52 S N -0.338 115.332 115.700 -0.050 0.000 2.608 52 S HA 0.523 4.993 4.470 -0.000 0.000 0.285 52 S C 0.161 174.643 174.600 -0.196 0.000 1.108 52 S CA 0.087 58.170 58.200 -0.196 0.000 0.858 52 S CB 0.666 63.649 63.200 -0.362 0.000 1.077 52 S HN 2.152 nan 8.310 nan 0.000 0.450 53 T N -1.499 112.925 114.554 -0.217 0.000 3.541 53 T HA 0.085 4.435 4.350 -0.000 0.000 0.255 53 T C 1.017 175.707 174.700 -0.017 0.000 1.158 53 T CA 0.761 62.799 62.100 -0.104 0.000 1.000 53 T CB -0.331 68.462 68.868 -0.125 0.000 1.008 53 T HN 0.913 nan 8.240 nan 0.000 0.568 54 V N -0.205 119.631 119.914 -0.130 0.000 3.212 54 V HA 0.259 4.379 4.120 -0.000 0.000 0.244 54 V C 0.720 176.778 176.094 -0.061 0.000 1.151 54 V CA -0.060 62.172 62.300 -0.114 0.000 1.119 54 V CB 0.198 31.857 31.823 -0.272 0.000 0.838 54 V HN 0.527 nan 8.190 nan 0.000 0.470 55 E N 1.637 121.800 120.200 -0.061 0.000 2.351 55 E HA -0.015 4.335 4.350 -0.000 0.000 0.266 55 E C 0.699 177.285 176.600 -0.023 0.000 1.031 55 E CA -0.034 56.346 56.400 -0.033 0.000 0.911 55 E CB 1.012 30.697 29.700 -0.025 0.000 0.986 55 E HN 0.299 nan 8.360 nan 0.000 0.446 56 K N 3.481 123.872 120.400 -0.015 0.000 2.059 56 K HA -0.307 4.013 4.320 -0.000 0.000 0.212 56 K C 1.899 178.492 176.600 -0.011 0.000 1.050 56 K CA 1.678 57.959 56.287 -0.010 0.000 0.927 56 K CB -0.206 32.290 32.500 -0.006 0.000 0.714 56 K HN 0.597 nan 8.250 nan 0.000 0.447 57 A N 1.164 123.978 122.820 -0.009 0.000 1.971 57 A HA -0.219 4.101 4.320 -0.000 0.000 0.222 57 A C 2.058 179.635 177.584 -0.010 0.000 1.182 57 A CA 2.188 54.221 52.037 -0.008 0.000 0.649 57 A CB -0.610 18.386 19.000 -0.006 0.000 0.818 57 A HN 0.455 nan 8.150 nan 0.000 0.458 58 I N -1.299 119.261 120.570 -0.015 0.000 2.556 58 I HA 0.017 4.187 4.170 -0.000 0.000 0.251 58 I C 2.563 178.667 176.117 -0.023 0.000 1.105 58 I CA 0.752 62.040 61.300 -0.019 0.000 1.436 58 I CB -0.441 37.543 38.000 -0.027 0.000 1.139 58 I HN 0.218 nan 8.210 nan 0.000 0.438 59 A N 0.775 123.580 122.820 -0.025 0.000 2.259 59 A HA -0.141 4.179 4.320 -0.000 0.000 0.212 59 A C 2.058 179.632 177.584 -0.017 0.000 1.178 59 A CA 1.124 53.145 52.037 -0.026 0.000 0.734 59 A CB -0.731 18.257 19.000 -0.021 0.000 0.774 59 A HN 0.471 nan 8.150 nan 0.000 0.481 60 E N -0.633 119.560 120.200 -0.013 0.000 2.046 60 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 60 E C 0.985 177.581 176.600 -0.007 0.000 0.982 60 E CA 0.887 57.282 56.400 -0.008 0.000 0.800 60 E CB -0.025 29.671 29.700 -0.006 0.000 0.756 60 E HN 0.544 nan 8.360 nan 0.000 0.449 61 Q N 0.207 120.002 119.800 -0.008 0.000 2.188 61 Q HA 0.219 4.559 4.340 -0.000 0.000 0.212 61 Q C -0.116 175.881 176.000 -0.006 0.000 0.846 61 Q CA -0.006 55.793 55.803 -0.005 0.000 0.989 61 Q CB 0.700 29.434 28.738 -0.005 0.000 1.114 61 Q HN 0.244 nan 8.270 nan 0.000 0.488 62 L N 1.104 122.321 121.223 -0.010 0.000 2.319 62 L HA 0.194 4.534 4.340 -0.000 0.000 0.280 62 L C 1.499 178.375 176.870 0.010 0.000 1.099 62 L CA -0.042 54.791 54.840 -0.011 0.000 0.828 62 L CB 0.774 42.809 42.059 -0.039 0.000 1.150 62 L HN 0.006 nan 8.230 nan 0.000 0.442 63 K N 2.937 123.355 120.400 0.030 0.000 2.432 63 K HA -0.044 4.276 4.320 -0.000 0.000 0.196 63 K C -0.739 175.948 176.600 0.146 0.000 1.038 63 K CA 0.681 57.002 56.287 0.057 0.000 0.986 63 K CB 0.357 32.880 32.500 0.039 0.000 0.782 63 K HN 0.503 nan 8.250 nan 0.000 0.485 64 Y N -1.543 118.722 120.300 -0.059 0.000 2.643 64 Y HA -0.052 4.498 4.550 -0.000 0.000 0.347 64 Y C -0.311 175.527 175.900 -0.104 0.000 1.208 64 Y CA -1.097 56.955 58.100 -0.081 0.000 1.245 64 Y CB 0.514 38.928 38.460 -0.076 0.000 1.369 64 Y HN 0.030 nan 8.280 nan 0.000 0.487 65 T N 0.303 114.355 114.554 -0.836 0.000 3.650 65 T HA 0.410 4.760 4.350 -0.000 0.000 0.254 65 T C 0.790 175.144 174.700 -0.576 0.000 1.130 65 T CA 0.829 62.517 62.100 -0.687 0.000 0.984 65 T CB -0.737 67.555 68.868 -0.959 0.000 1.039 65 T HN 1.531 nan 8.240 nan 0.000 0.586 66 G N 1.199 109.804 108.800 -0.326 0.000 4.820 66 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.223 66 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.223 66 G C 0.094 175.158 174.900 0.274 0.000 1.029 66 G CA -0.698 44.397 45.100 -0.007 0.000 1.144 66 G HN 0.396 nan 8.290 nan 0.000 0.618 67 N N 1.551 120.415 118.700 0.273 0.000 2.715 67 N HA 0.028 4.768 4.740 -0.000 0.000 0.254 67 N C 1.328 176.865 175.510 0.047 0.000 1.306 67 N CA 0.986 54.137 53.050 0.169 0.000 0.956 67 N CB -0.222 38.347 38.487 0.137 0.000 1.296 67 N HN 0.628 nan 8.380 nan 0.000 0.512 68 K N -0.115 120.301 120.400 0.027 0.000 10.248 68 K HA -0.294 4.026 4.320 -0.000 0.000 0.479 68 K C 0.315 176.899 176.600 -0.027 0.000 0.461 68 K CA 2.567 58.839 56.287 -0.025 0.000 1.712 68 K CB -1.337 31.135 32.500 -0.046 0.000 0.800 68 K HN 0.293 nan 8.250 nan 0.000 1.182 69 D N 0.398 120.783 120.400 -0.025 0.000 2.354 69 D HA -0.080 4.560 4.640 -0.000 0.000 0.216 69 D C 1.503 177.794 176.300 -0.016 0.000 0.970 69 D CA 1.211 55.197 54.000 -0.024 0.000 0.905 69 D CB -0.101 40.686 40.800 -0.022 0.000 0.903 69 D HN 0.484 nan 8.370 nan 0.000 0.508 70 A N 1.270 124.087 122.820 -0.006 0.000 1.850 70 A HA 0.202 4.522 4.320 -0.000 0.000 0.212 70 A C 2.367 179.940 177.584 -0.019 0.000 1.208 70 A CA 1.261 53.295 52.037 -0.005 0.000 0.609 70 A CB -0.718 18.291 19.000 0.015 0.000 0.860 70 A HN 0.191 nan 8.150 nan 0.000 0.448 71 A N 0.089 122.895 122.820 -0.023 0.000 2.032 71 A HA 0.092 4.412 4.320 -0.000 0.000 0.221 71 A C 2.394 179.967 177.584 -0.018 0.000 1.165 71 A CA 2.140 54.158 52.037 -0.032 0.000 0.645 71 A CB -0.957 18.022 19.000 -0.036 0.000 0.807 71 A HN 1.110 nan 8.150 nan 0.000 0.453 72 A N -0.113 122.694 122.820 -0.022 0.000 1.940 72 A HA 0.103 4.423 4.320 -0.000 0.000 0.219 72 A C 2.488 180.066 177.584 -0.010 0.000 1.176 72 A CA 2.110 54.135 52.037 -0.021 0.000 0.631 72 A CB -0.969 18.012 19.000 -0.032 0.000 0.814 72 A HN 1.106 nan 8.150 nan 0.000 0.446 73 A N -0.322 122.491 122.820 -0.012 0.000 1.883 73 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 73 A C 2.157 179.742 177.584 0.001 0.000 1.186 73 A CA 1.883 53.916 52.037 -0.008 0.000 0.624 73 A CB -1.125 17.868 19.000 -0.012 0.000 0.822 73 A HN 0.564 nan 8.150 nan 0.000 0.444 74 V N 0.148 120.062 119.914 -0.000 0.000 2.546 74 V HA -0.248 3.872 4.120 -0.000 0.000 0.254 74 V C 2.618 178.737 176.094 0.042 0.000 1.076 74 V CA 1.828 64.135 62.300 0.012 0.000 1.087 74 V CB -1.767 30.058 31.823 0.002 0.000 0.674 74 V HN 0.624 nan 8.190 nan 0.000 0.470 75 G N -0.188 108.638 108.800 0.043 0.000 2.505 75 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.214 75 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.214 75 G C 1.571 176.506 174.900 0.057 0.000 1.237 75 G CA 0.866 46.007 45.100 0.069 0.000 0.802 75 G HN 0.448 nan 8.290 nan 0.000 0.549 76 K N 0.994 121.409 120.400 0.025 0.000 2.218 76 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 76 K C 2.601 179.215 176.600 0.024 0.000 1.046 76 K CA 1.363 57.659 56.287 0.014 0.000 0.933 76 K CB -0.382 32.117 32.500 -0.002 0.000 0.728 76 K HN 0.219 nan 8.250 nan 0.000 0.454 77 A N 1.104 123.940 122.820 0.027 0.000 1.837 77 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 77 A C 2.267 179.876 177.584 0.042 0.000 1.210 77 A CA 2.705 54.758 52.037 0.028 0.000 0.632 77 A CB -1.245 17.769 19.000 0.024 0.000 0.843 77 A HN 0.213 nan 8.150 nan 0.000 0.448 78 V N -1.160 118.791 119.914 0.062 0.000 2.439 78 V HA -0.232 3.888 4.120 -0.000 0.000 0.253 78 V C 2.726 178.866 176.094 0.078 0.000 1.074 78 V CA 2.130 64.476 62.300 0.077 0.000 1.076 78 V CB -2.132 29.756 31.823 0.109 0.000 0.664 78 V HN 0.680 nan 8.190 nan 0.000 0.461 79 A N 0.877 123.743 122.820 0.076 0.000 1.849 79 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 79 A C 2.228 179.837 177.584 0.043 0.000 1.202 79 A CA 2.239 54.314 52.037 0.063 0.000 0.629 79 A CB -0.680 18.340 19.000 0.034 0.000 0.834 79 A HN 0.613 nan 8.150 nan 0.000 0.447 80 E N -0.531 119.687 120.200 0.029 0.000 2.021 80 E HA -0.276 4.074 4.350 -0.000 0.000 0.200 80 E C 2.059 178.675 176.600 0.027 0.000 1.015 80 E CA 1.650 58.063 56.400 0.021 0.000 0.824 80 E CB -0.625 29.084 29.700 0.015 0.000 0.762 80 E HN 0.461 nan 8.360 nan 0.000 0.454 81 R N 0.835 121.354 120.500 0.032 0.000 2.165 81 R HA -0.203 4.137 4.340 -0.000 0.000 0.254 81 R C 2.225 178.547 176.300 0.037 0.000 1.153 81 R CA 1.993 58.113 56.100 0.033 0.000 0.971 81 R CB -0.930 29.393 30.300 0.039 0.000 0.878 81 R HN 0.301 nan 8.270 nan 0.000 0.449 82 A N -0.447 122.401 122.820 0.048 0.000 1.855 82 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 82 A C 2.007 179.615 177.584 0.041 0.000 1.191 82 A CA 1.298 53.367 52.037 0.053 0.000 0.613 82 A CB -0.623 18.421 19.000 0.074 0.000 0.829 82 A HN 0.223 nan 8.150 nan 0.000 0.442 83 L N -0.259 120.985 121.223 0.034 0.000 2.042 83 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 83 L C 2.434 179.316 176.870 0.020 0.000 1.076 83 L CA 2.269 57.123 54.840 0.024 0.000 0.749 83 L CB -0.886 41.182 42.059 0.015 0.000 0.893 83 L HN 0.437 nan 8.230 nan 0.000 0.432 84 E N -0.448 119.764 120.200 0.020 0.000 2.058 84 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 84 E C 2.066 178.677 176.600 0.018 0.000 0.997 84 E CA 1.087 57.497 56.400 0.017 0.000 0.801 84 E CB -0.024 29.686 29.700 0.017 0.000 0.746 84 E HN 0.115 nan 8.360 nan 0.000 0.450 85 K N -1.210 119.204 120.400 0.023 0.000 2.442 85 K HA -0.016 4.304 4.320 -0.000 0.000 0.198 85 K C 1.377 177.991 176.600 0.023 0.000 1.042 85 K CA 0.959 57.260 56.287 0.023 0.000 0.958 85 K CB 0.223 32.740 32.500 0.028 0.000 0.766 85 K HN 0.359 nan 8.250 nan 0.000 0.474 86 G N 0.494 109.308 108.800 0.024 0.000 2.308 86 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.221 86 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.221 86 G C 0.278 175.195 174.900 0.029 0.000 1.032 86 G CA -0.164 44.950 45.100 0.023 0.000 0.623 86 G HN 0.136 nan 8.290 nan 0.000 0.506 87 I N 1.633 122.224 120.570 0.036 0.000 2.752 87 I HA 0.472 4.642 4.170 -0.000 0.000 0.287 87 I C 0.593 176.741 176.117 0.053 0.000 1.188 87 I CA 0.840 62.168 61.300 0.046 0.000 1.427 87 I CB 0.969 39.002 38.000 0.054 0.000 1.365 87 I HN 0.494 nan 8.210 nan 0.000 0.585 88 K N 3.694 124.130 120.400 0.060 0.000 2.610 88 K HA 0.163 4.483 4.320 -0.000 0.000 0.278 88 K C -1.456 175.191 176.600 0.078 0.000 0.964 88 K CA -0.615 55.709 56.287 0.061 0.000 0.859 88 K CB 1.203 33.723 32.500 0.033 0.000 1.434 88 K HN 0.497 nan 8.250 nan 0.000 0.410 89 D N 1.263 121.716 120.400 0.088 0.000 4.201 89 D HA -0.147 4.493 4.640 -0.000 0.000 0.238 89 D C -0.903 175.507 176.300 0.182 0.000 1.070 89 D CA 1.484 55.555 54.000 0.119 0.000 1.208 89 D CB -0.435 40.406 40.800 0.068 0.000 0.825 89 D HN 0.521 nan 8.370 nan 0.000 0.404 90 V N -0.317 119.788 119.914 0.319 0.000 3.084 90 V HA 0.852 4.972 4.120 -0.000 0.000 0.311 90 V C 0.162 176.390 176.094 0.223 0.000 1.311 90 V CA -0.486 61.956 62.300 0.237 0.000 1.062 90 V CB 2.030 33.963 31.823 0.183 0.000 1.113 90 V HN 0.314 nan 8.190 nan 0.000 0.468 91 S N 0.990 116.723 115.700 0.055 0.000 2.554 91 S HA 0.637 5.107 4.470 -0.000 0.000 0.278 91 S C -0.839 173.630 174.600 -0.219 0.000 1.242 91 S CA -0.072 58.093 58.200 -0.059 0.000 1.051 91 S CB 0.886 64.065 63.200 -0.035 0.000 0.986 91 S HN 0.811 nan 8.310 nan 0.000 0.502 92 F N 3.464 123.076 119.950 -0.564 0.000 2.334 92 F HA 0.284 4.811 4.527 -0.000 0.000 0.367 92 F C -0.035 175.618 175.800 -0.246 0.000 1.115 92 F CA -1.537 56.102 58.000 -0.603 0.000 1.116 92 F CB 0.323 38.764 39.000 -0.932 0.000 1.230 92 F HN 0.446 nan 8.300 nan 0.000 0.484 93 D N 6.154 126.163 120.400 -0.651 0.000 2.359 93 D HA 0.043 4.683 4.640 -0.000 0.000 0.250 93 D C 1.320 177.144 176.300 -0.792 0.000 1.264 93 D CA -0.182 53.502 54.000 -0.526 0.000 0.911 93 D CB 0.616 41.237 40.800 -0.297 0.000 1.056 93 D HN 0.727 nan 8.370 nan 0.000 0.499 94 R N 1.833 121.980 120.500 -0.589 0.000 2.397 94 R HA -0.065 4.275 4.340 -0.000 0.000 0.213 94 R C 0.638 176.857 176.300 -0.136 0.000 1.102 94 R CA 0.282 56.183 56.100 -0.332 0.000 1.040 94 R CB -0.571 29.726 30.300 -0.006 0.000 0.844 94 R HN 0.260 nan 8.270 nan 0.000 0.478 95 S N 0.202 115.791 115.700 -0.186 0.000 3.419 95 S HA -0.187 4.283 4.470 -0.000 0.000 0.350 95 S C 1.170 175.647 174.600 -0.205 0.000 1.128 95 S CA 1.041 59.166 58.200 -0.125 0.000 0.999 95 S CB -1.521 61.673 63.200 -0.010 0.000 0.923 95 S HN 0.971 nan 8.310 nan 0.000 0.522 96 G N -1.271 107.433 108.800 -0.160 0.000 2.162 96 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 96 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 96 G C -0.037 174.734 174.900 -0.215 0.000 0.976 96 G CA 0.422 45.401 45.100 -0.201 0.000 0.655 96 G HN 0.573 nan 8.290 nan 0.000 0.533 97 F N 0.391 120.338 119.950 -0.005 0.000 2.377 97 F HA 0.548 5.075 4.527 -0.000 0.000 0.328 97 F C 0.913 176.765 175.800 0.088 0.000 1.094 97 F CA -1.174 56.840 58.000 0.023 0.000 1.093 97 F CB 1.067 40.072 39.000 0.008 0.000 1.214 97 F HN -0.103 nan 8.300 nan 0.000 0.518 98 Q N 2.709 122.721 119.800 0.354 0.000 2.337 98 Q HA -0.077 4.263 4.340 -0.000 0.000 0.255 98 Q C -0.882 175.302 176.000 0.306 0.000 1.205 98 Q CA -0.113 55.854 55.803 0.273 0.000 0.902 98 Q CB -0.509 28.363 28.738 0.224 0.000 1.433 98 Q HN 0.582 nan 8.270 nan 0.000 0.471 99 Y N 4.808 125.235 120.300 0.211 0.000 2.781 99 Y HA -0.174 4.376 4.550 -0.000 0.000 0.365 99 Y C 0.803 176.849 175.900 0.244 0.000 1.291 99 Y CA 1.535 59.773 58.100 0.229 0.000 1.772 99 Y CB -0.342 38.252 38.460 0.224 0.000 1.361 99 Y HN 0.737 nan 8.280 nan 0.000 0.484 100 H N 1.062 120.060 119.070 -0.119 0.000 1.794 100 H HA 0.066 4.622 4.556 0.000 0.000 0.120 100 H C 1.273 176.528 175.328 -0.120 0.000 1.113 100 H CA 0.529 56.514 56.048 -0.105 0.000 0.601 100 H CB -0.219 29.555 29.762 0.019 0.000 0.402 100 H HN 0.667 nan 8.280 nan 0.000 0.237 101 G N 1.202 109.820 108.800 -0.303 0.000 2.679 101 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.158 101 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.158 101 G C 0.909 175.663 174.900 -0.242 0.000 1.702 101 G CA 0.164 45.054 45.100 -0.349 0.000 1.041 101 G HN 0.327 nan 8.290 nan 0.000 0.507 102 R N -0.933 119.462 120.500 -0.175 0.000 2.200 102 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 102 R C 2.512 178.746 176.300 -0.110 0.000 1.127 102 R CA 0.832 56.856 56.100 -0.127 0.000 0.989 102 R CB -0.394 29.847 30.300 -0.098 0.000 0.869 102 R HN 0.260 nan 8.270 nan 0.000 0.459 103 V N 0.507 120.353 119.914 -0.113 0.000 2.427 103 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 103 V C 2.465 178.470 176.094 -0.149 0.000 1.051 103 V CA 1.467 63.754 62.300 -0.022 0.000 1.048 103 V CB -0.530 31.335 31.823 0.069 0.000 0.666 103 V HN 0.278 nan 8.190 nan 0.000 0.456 104 Q N 0.476 120.078 119.800 -0.330 0.000 2.002 104 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 104 Q C 1.519 177.339 176.000 -0.300 0.000 0.988 104 Q CA 1.840 57.315 55.803 -0.548 0.000 0.843 104 Q CB -0.520 27.972 28.738 -0.411 0.000 0.908 104 Q HN 0.670 nan 8.270 nan 0.000 0.420 105 A N -0.065 122.642 122.820 -0.189 0.000 2.364 105 A HA 0.227 4.547 4.320 -0.000 0.000 0.258 105 A C 1.372 178.904 177.584 -0.087 0.000 1.131 105 A CA 0.573 52.541 52.037 -0.116 0.000 0.800 105 A CB -0.092 18.854 19.000 -0.090 0.000 1.086 105 A HN 0.666 nan 8.150 nan 0.000 0.508 106 L N -3.427 117.766 121.223 -0.050 0.000 3.417 106 L HA -0.323 4.017 4.340 -0.000 0.000 0.368 106 L C 1.644 178.506 176.870 -0.013 0.000 0.810 106 L CA 3.542 58.375 54.840 -0.011 0.000 3.108 106 L CB -2.152 39.923 42.059 0.026 0.000 0.687 106 L HN 1.517 nan 8.230 nan 0.000 0.756 107 A N -0.299 122.473 122.820 -0.080 0.000 1.873 107 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 107 A C 1.877 179.417 177.584 -0.073 0.000 1.186 107 A CA 1.756 53.711 52.037 -0.136 0.000 0.616 107 A CB -0.871 17.878 19.000 -0.418 0.000 0.823 107 A HN 0.802 nan 8.150 nan 0.000 0.442 108 D N 0.327 120.678 120.400 -0.082 0.000 2.117 108 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 108 D C 2.227 178.476 176.300 -0.086 0.000 0.987 108 D CA 1.469 55.426 54.000 -0.072 0.000 0.829 108 D CB -0.315 40.451 40.800 -0.056 0.000 0.961 108 D HN 0.439 nan 8.370 nan 0.000 0.460 109 A N 1.484 124.265 122.820 -0.064 0.000 1.902 109 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 109 A C 2.379 179.924 177.584 -0.064 0.000 1.181 109 A CA 2.138 54.144 52.037 -0.052 0.000 0.623 109 A CB -0.598 18.385 19.000 -0.028 0.000 0.818 109 A HN 0.254 nan 8.150 nan 0.000 0.443 110 A N -0.282 122.502 122.820 -0.060 0.000 1.873 110 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 110 A C 2.222 179.650 177.584 -0.260 0.000 1.186 110 A CA 1.677 53.670 52.037 -0.073 0.000 0.616 110 A CB -0.441 18.616 19.000 0.094 0.000 0.823 110 A HN 0.498 nan 8.150 nan 0.000 0.442 111 R N -0.530 119.727 120.500 -0.405 0.000 2.081 111 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 111 R C 2.378 178.530 176.300 -0.247 0.000 1.131 111 R CA 1.471 57.282 56.100 -0.482 0.000 0.960 111 R CB -0.228 29.830 30.300 -0.404 0.000 0.856 111 R HN 0.653 nan 8.270 nan 0.000 0.436 112 E N 0.827 120.931 120.200 -0.160 0.000 2.015 112 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 112 E C 1.700 178.248 176.600 -0.087 0.000 0.991 112 E CA 1.412 57.751 56.400 -0.101 0.000 0.802 112 E CB -0.149 29.508 29.700 -0.071 0.000 0.759 112 E HN 0.261 nan 8.360 nan 0.000 0.447 113 A N 0.405 123.179 122.820 -0.078 0.000 1.952 113 A HA -0.096 4.224 4.320 -0.000 0.000 0.206 113 A C 2.203 179.753 177.584 -0.058 0.000 1.213 113 A CA 2.653 54.657 52.037 -0.054 0.000 0.690 113 A CB -1.307 17.671 19.000 -0.036 0.000 0.854 113 A HN 0.447 nan 8.150 nan 0.000 0.485 114 G N -1.673 107.090 108.800 -0.061 0.000 2.613 114 G HA2 0.397 4.357 3.960 -0.000 0.000 0.218 114 G HA3 0.397 4.357 3.960 -0.000 0.000 0.218 114 G C 0.453 175.298 174.900 -0.091 0.000 1.508 114 G CA -0.072 44.996 45.100 -0.053 0.000 0.788 114 G HN 0.341 nan 8.290 nan 0.000 0.603 115 L N 0.957 122.126 121.223 -0.090 0.000 2.535 115 L HA 0.088 4.428 4.340 -0.000 0.000 0.301 115 L C -0.260 176.375 176.870 -0.391 0.000 1.275 115 L CA 1.132 55.885 54.840 -0.145 0.000 0.843 115 L CB -0.220 41.828 42.059 -0.018 0.000 1.094 115 L HN 0.423 nan 8.230 nan 0.000 0.532 116 Q N 2.463 122.043 119.800 -0.366 0.000 2.275 116 Q HA 0.699 5.039 4.340 -0.000 0.000 0.266 116 Q C -0.983 174.880 176.000 -0.229 0.000 1.002 116 Q CA -0.261 55.321 55.803 -0.367 0.000 0.761 116 Q CB 2.158 30.820 28.738 -0.126 0.000 1.255 116 Q HN 0.395 nan 8.270 nan 0.000 0.446 117 F N 0.000 119.959 119.950 0.015 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 58.014 58.000 0.023 0.000 1.383 117 F CB 0.000 39.037 39.000 0.061 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574