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 3i22_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 0.000 176.303 176.300 0.005 0.000 2.045 2 D CA 0.000 54.001 54.000 0.002 0.000 0.868 2 D CB 0.000 40.802 40.800 0.003 0.000 0.688 3 K N 0.627 121.031 120.400 0.007 0.000 11.017 3 K HA -0.359 3.961 4.320 0.000 0.000 0.514 3 K C 1.331 177.931 176.600 0.000 0.000 0.416 3 K CA 2.309 58.604 56.287 0.014 0.000 1.853 3 K CB -1.082 31.436 32.500 0.030 0.000 0.797 3 K HN 0.265 nan 8.250 nan 0.000 1.242 4 K N 0.466 120.870 120.400 0.007 0.000 2.062 4 K HA 0.179 4.499 4.320 0.000 0.000 0.205 4 K C 1.773 178.359 176.600 -0.024 0.000 1.051 4 K CA 1.768 58.053 56.287 -0.004 0.000 0.941 4 K CB -0.073 32.438 32.500 0.018 0.000 0.719 4 K HN 0.316 nan 8.250 nan 0.000 0.440 5 S N -0.015 115.677 115.700 -0.015 0.000 2.537 5 S HA -0.056 4.414 4.470 0.000 0.000 0.240 5 S C 1.535 176.119 174.600 -0.027 0.000 0.981 5 S CA 0.873 59.062 58.200 -0.019 0.000 0.948 5 S CB -0.065 63.128 63.200 -0.011 0.000 0.759 5 S HN 0.441 nan 8.310 nan 0.000 0.531 6 A N 1.237 124.037 122.820 -0.033 0.000 1.993 6 A HA 0.204 4.524 4.320 0.000 0.000 0.207 6 A C 1.937 179.479 177.584 -0.069 0.000 1.224 6 A CA 0.170 52.183 52.037 -0.039 0.000 0.749 6 A CB -0.233 18.750 19.000 -0.028 0.000 0.884 6 A HN 0.352 nan 8.150 nan 0.000 0.467 7 R N 0.026 120.465 120.500 -0.101 0.000 2.107 7 R HA -0.124 4.216 4.340 0.000 0.000 0.223 7 R C 1.814 178.012 176.300 -0.170 0.000 1.138 7 R CA 1.992 57.976 56.100 -0.192 0.000 0.900 7 R CB -0.700 29.421 30.300 -0.299 0.000 0.814 7 R HN 0.278 nan 8.270 nan 0.000 0.437 8 I N 1.808 122.294 120.570 -0.140 0.000 2.203 8 I HA -0.461 3.709 4.170 0.000 0.000 0.237 8 I C 2.629 178.697 176.117 -0.082 0.000 0.993 8 I CA 2.591 63.830 61.300 -0.102 0.000 1.277 8 I CB -0.759 37.202 38.000 -0.064 0.000 0.984 8 I HN 0.428 nan 8.210 nan 0.000 0.402 9 R N 0.938 121.400 120.500 -0.063 0.000 2.139 9 R HA -0.199 4.141 4.340 0.000 0.000 0.243 9 R C 2.232 178.504 176.300 -0.046 0.000 1.145 9 R CA 1.620 57.692 56.100 -0.046 0.000 0.976 9 R CB -0.802 29.477 30.300 -0.036 0.000 0.866 9 R HN 0.386 nan 8.270 nan 0.000 0.449 10 R N 0.869 121.335 120.500 -0.058 0.000 2.096 10 R HA -0.104 4.236 4.340 0.000 0.000 0.240 10 R C 2.423 178.698 176.300 -0.042 0.000 1.139 10 R CA 1.835 57.906 56.100 -0.048 0.000 0.952 10 R CB -0.470 29.794 30.300 -0.060 0.000 0.854 10 R HN 0.408 nan 8.270 nan 0.000 0.436 11 A N 0.267 123.051 122.820 -0.060 0.000 2.123 11 A HA -0.019 4.301 4.320 0.000 0.000 0.214 11 A C 1.933 179.494 177.584 -0.038 0.000 1.152 11 A CA 0.961 52.970 52.037 -0.048 0.000 0.728 11 A CB -0.279 18.682 19.000 -0.065 0.000 0.814 11 A HN 0.226 nan 8.150 nan 0.000 0.464 12 T N -0.485 114.045 114.554 -0.040 0.000 2.929 12 T HA -0.115 4.235 4.350 0.000 0.000 0.271 12 T C 1.928 176.614 174.700 -0.023 0.000 1.085 12 T CA 1.399 63.480 62.100 -0.031 0.000 1.125 12 T CB -0.204 68.645 68.868 -0.031 0.000 0.874 12 T HN 0.630 nan 8.240 nan 0.000 0.494 13 R N 0.633 121.121 120.500 -0.021 0.000 2.119 13 R HA 0.151 4.491 4.340 0.000 0.000 0.222 13 R C 2.410 178.703 176.300 -0.011 0.000 1.088 13 R CA 1.037 57.129 56.100 -0.014 0.000 0.984 13 R CB -0.214 30.079 30.300 -0.011 0.000 0.884 13 R HN 0.342 nan 8.270 nan 0.000 0.447 14 A N 1.067 123.879 122.820 -0.013 0.000 1.903 14 A HA -0.008 4.312 4.320 0.000 0.000 0.213 14 A C 2.086 179.663 177.584 -0.012 0.000 1.185 14 A CA 0.575 52.606 52.037 -0.010 0.000 0.628 14 A CB -0.194 18.800 19.000 -0.009 0.000 0.830 14 A HN 0.299 nan 8.150 nan 0.000 0.446 15 R N -0.927 119.563 120.500 -0.018 0.000 2.081 15 R HA -0.066 4.274 4.340 0.000 0.000 0.235 15 R C 2.273 178.566 176.300 -0.012 0.000 1.131 15 R CA 1.535 57.624 56.100 -0.018 0.000 0.960 15 R CB -0.235 30.051 30.300 -0.024 0.000 0.856 15 R HN 0.255 nan 8.270 nan 0.000 0.436 16 R N 0.900 121.393 120.500 -0.013 0.000 2.153 16 R HA 0.034 4.374 4.340 0.000 0.000 0.218 16 R C 1.918 178.214 176.300 -0.007 0.000 1.072 16 R CA 1.073 57.167 56.100 -0.010 0.000 0.990 16 R CB -0.020 30.273 30.300 -0.012 0.000 0.889 16 R HN -0.029 nan 8.270 nan 0.000 0.452 17 K N 0.056 120.452 120.400 -0.006 0.000 2.103 17 K HA 0.011 4.331 4.320 0.000 0.000 0.204 17 K C 1.544 178.143 176.600 -0.001 0.000 1.052 17 K CA 0.915 57.200 56.287 -0.003 0.000 0.945 17 K CB -0.027 32.472 32.500 -0.003 0.000 0.722 17 K HN 0.229 nan 8.250 nan 0.000 0.443 18 L N 0.675 121.897 121.223 -0.001 0.000 2.551 18 L HA -0.106 4.234 4.340 0.000 0.000 0.228 18 L C 2.107 178.978 176.870 0.002 0.000 1.153 18 L CA 0.507 55.349 54.840 0.004 0.000 0.851 18 L CB 0.021 42.082 42.059 0.004 0.000 0.959 18 L HN 0.130 nan 8.230 nan 0.000 0.451 19 Q N -0.314 119.486 119.800 -0.001 0.000 2.339 19 Q HA -0.110 4.230 4.340 0.000 0.000 0.205 19 Q C 1.845 177.845 176.000 -0.001 0.000 0.925 19 Q CA 0.687 56.489 55.803 -0.002 0.000 0.898 19 Q CB 0.325 29.060 28.738 -0.005 0.000 1.013 19 Q HN 0.338 nan 8.270 nan 0.000 0.504 20 E N -0.912 119.287 120.200 -0.001 0.000 2.482 20 E HA -0.023 4.327 4.350 0.000 0.000 0.196 20 E C 0.759 177.360 176.600 0.001 0.000 1.047 20 E CA 0.226 56.626 56.400 -0.001 0.000 0.869 20 E CB 0.314 30.013 29.700 -0.001 0.000 0.836 20 E HN 0.340 nan 8.360 nan 0.000 0.520 21 L N -1.837 119.388 121.223 0.003 0.000 2.924 21 L HA 0.432 4.772 4.340 0.000 0.000 0.172 21 L C 1.354 178.229 176.870 0.007 0.000 1.292 21 L CA 0.335 55.179 54.840 0.005 0.000 0.870 21 L CB 0.088 42.152 42.059 0.008 0.000 1.305 21 L HN 0.226 nan 8.230 nan 0.000 0.535 22 G N -1.061 107.744 108.800 0.010 0.000 2.233 22 G HA2 0.311 4.271 3.960 0.000 0.000 0.162 22 G HA3 0.311 4.271 3.960 0.000 0.000 0.162 22 G C -0.291 174.620 174.900 0.018 0.000 1.327 22 G CA -0.273 44.834 45.100 0.012 0.000 1.187 22 G HN 0.921 nan 8.290 nan 0.000 0.479 23 A N -2.216 120.617 122.820 0.021 0.000 6.204 23 A HA 0.408 4.728 4.320 0.000 0.000 0.272 23 A C 1.013 178.616 177.584 0.032 0.000 2.040 23 A CA 2.643 54.698 52.037 0.030 0.000 0.717 23 A CB -1.936 17.087 19.000 0.038 0.000 1.126 23 A HN 2.897 nan 8.150 nan 0.000 0.378 24 T N -1.808 112.773 114.554 0.044 0.000 2.885 24 T HA 0.748 5.098 4.350 0.000 0.000 0.285 24 T C -0.353 174.382 174.700 0.058 0.000 1.019 24 T CA -0.332 61.794 62.100 0.044 0.000 1.010 24 T CB 1.466 70.362 68.868 0.046 0.000 1.022 24 T HN 0.996 nan 8.240 nan 0.000 0.466 25 R N 1.480 122.004 120.500 0.039 0.000 2.460 25 R HA 0.580 4.920 4.340 0.000 0.000 0.303 25 R C -0.948 175.367 176.300 0.025 0.000 0.968 25 R CA -1.105 55.012 56.100 0.028 0.000 0.889 25 R CB 1.360 31.654 30.300 -0.009 0.000 1.123 25 R HN 0.478 nan 8.270 nan 0.000 0.455 26 L N 3.837 125.074 121.223 0.022 0.000 2.358 26 L HA 0.168 4.508 4.340 0.000 0.000 0.274 26 L C -0.622 176.189 176.870 -0.098 0.000 1.136 26 L CA -0.376 54.489 54.840 0.042 0.000 0.970 26 L CB 1.014 43.234 42.059 0.268 0.000 1.314 26 L HN 0.431 nan 8.230 nan 0.000 0.427 27 V N 5.345 125.242 119.914 -0.029 0.000 2.415 27 V HA -0.064 4.056 4.120 0.000 0.000 0.252 27 V C 0.798 176.935 176.094 0.071 0.000 1.043 27 V CA 0.204 62.499 62.300 -0.007 0.000 1.149 27 V CB 0.338 32.172 31.823 0.018 0.000 1.143 27 V HN 0.499 nan 8.190 nan 0.000 0.478 28 V N 6.659 126.593 119.914 0.034 0.000 2.153 28 V HA 0.147 4.267 4.120 0.000 0.000 0.250 28 V C 0.726 176.952 176.094 0.220 0.000 1.334 28 V CA -0.350 62.036 62.300 0.143 0.000 1.249 28 V CB -0.328 31.599 31.823 0.173 0.000 1.371 28 V HN 0.886 nan 8.190 nan 0.000 0.498 29 H N 6.672 125.850 119.070 0.180 0.000 3.089 29 H HA 0.213 4.769 4.556 0.000 0.000 0.262 29 H C 0.597 175.980 175.328 0.093 0.000 1.160 29 H CA -0.308 55.876 56.048 0.227 0.000 1.482 29 H CB 0.339 30.211 29.762 0.184 0.000 1.511 29 H HN 0.686 nan 8.280 nan 0.000 0.483 30 R N 3.444 123.524 120.500 -0.700 0.000 2.582 30 R HA 0.161 4.501 4.340 0.000 0.000 0.271 30 R C -0.708 175.248 176.300 -0.573 0.000 1.078 30 R CA -0.019 55.625 56.100 -0.759 0.000 1.127 30 R CB 0.913 30.451 30.300 -1.271 0.000 1.038 30 R HN 0.670 nan 8.270 nan 0.000 0.500 31 T N 2.254 116.648 114.554 -0.267 0.000 2.942 31 T HA 0.287 4.637 4.350 0.000 0.000 0.327 31 T C -2.363 172.322 174.700 -0.025 0.000 1.360 31 T CA -1.469 60.576 62.100 -0.092 0.000 1.055 31 T CB 1.785 70.703 68.868 0.082 0.000 1.261 31 T HN 0.423 nan 8.240 nan 0.000 0.485 32 P HA -0.062 nan 4.420 nan 0.000 0.218 32 P C 1.069 178.431 177.300 0.104 0.000 1.150 32 P CA 1.161 64.303 63.100 0.070 0.000 0.841 32 P CB 0.188 31.938 31.700 0.084 0.000 0.784 33 R N -3.202 117.335 120.500 0.061 0.000 2.373 33 R HA 0.141 4.481 4.340 0.000 0.000 0.221 33 R C 0.130 176.125 176.300 -0.509 0.000 0.893 33 R CA 0.195 56.227 56.100 -0.113 0.000 1.049 33 R CB 0.429 30.760 30.300 0.052 0.000 1.119 33 R HN 0.284 nan 8.270 nan 0.000 0.535 34 H N -1.645 117.294 119.070 -0.217 0.000 3.038 34 H HA 0.513 5.069 4.556 0.000 0.000 0.289 34 H C -1.157 173.962 175.328 -0.349 0.000 1.510 34 H CA -0.623 55.222 56.048 -0.337 0.000 1.227 34 H CB 1.613 31.154 29.762 -0.369 0.000 1.880 34 H HN -0.184 nan 8.280 nan 0.000 0.594 35 I N 0.869 121.203 120.570 -0.394 0.000 2.775 35 I HA 0.227 4.397 4.170 0.000 0.000 0.295 35 I C -1.333 174.478 176.117 -0.510 0.000 1.287 35 I CA -0.583 60.521 61.300 -0.327 0.000 1.029 35 I CB 1.580 39.462 38.000 -0.197 0.000 1.282 35 I HN 0.591 nan 8.210 nan 0.000 0.426 36 Y N 2.809 123.130 120.300 0.035 0.000 2.693 36 Y HA 0.889 5.439 4.550 0.000 0.000 0.331 36 Y C 0.191 176.133 175.900 0.070 0.000 1.092 36 Y CA -0.964 57.176 58.100 0.067 0.000 1.131 36 Y CB 2.031 40.559 38.460 0.113 0.000 1.318 36 Y HN 0.649 nan 8.280 nan 0.000 0.510 37 A N 1.177 124.153 122.820 0.260 0.000 2.580 37 A HA 0.614 4.934 4.320 0.000 0.000 0.301 37 A C -1.892 175.771 177.584 0.132 0.000 1.054 37 A CA -0.850 51.290 52.037 0.171 0.000 0.751 37 A CB 1.182 20.265 19.000 0.138 0.000 1.275 37 A HN 0.683 nan 8.150 nan 0.000 0.403 38 Q N 0.635 120.496 119.800 0.101 0.000 2.472 38 Q HA 0.699 5.039 4.340 0.000 0.000 0.281 38 Q C -1.632 174.402 176.000 0.056 0.000 0.997 38 Q CA -1.094 54.751 55.803 0.069 0.000 0.828 38 Q CB 1.971 30.739 28.738 0.050 0.000 1.443 38 Q HN 0.664 nan 8.270 nan 0.000 0.390 39 V N 2.392 122.333 119.914 0.046 0.000 2.394 39 V HA 0.491 4.611 4.120 0.000 0.000 0.282 39 V C -0.424 175.687 176.094 0.027 0.000 1.031 39 V CA -0.409 61.917 62.300 0.043 0.000 0.881 39 V CB 1.144 32.993 31.823 0.044 0.000 0.982 39 V HN 0.630 nan 8.190 nan 0.000 0.451 40 I N 4.567 125.152 120.570 0.024 0.000 2.466 40 I HA 0.515 4.685 4.170 0.000 0.000 0.279 40 I C 0.661 176.787 176.117 0.015 0.000 1.033 40 I CA -0.540 60.768 61.300 0.013 0.000 1.123 40 I CB 1.575 39.577 38.000 0.003 0.000 1.237 40 I HN 0.673 nan 8.210 nan 0.000 0.460 41 A N 7.609 130.438 122.820 0.014 0.000 2.547 41 A HA 0.226 4.546 4.320 0.000 0.000 0.233 41 A C -2.097 175.492 177.584 0.009 0.000 1.067 41 A CA -0.669 51.376 52.037 0.014 0.000 0.763 41 A CB -0.565 18.442 19.000 0.011 0.000 1.007 41 A HN 0.510 nan 8.150 nan 0.000 0.506 42 P HA 0.019 nan 4.420 nan 0.000 0.232 42 P C -0.117 177.184 177.300 0.002 0.000 1.606 42 P CA 0.914 64.018 63.100 0.006 0.000 1.105 42 P CB -0.253 31.452 31.700 0.008 0.000 1.919 43 N N -0.415 118.284 118.700 -0.001 0.000 1.862 43 N HA 0.017 4.757 4.740 0.000 0.000 0.235 43 N C 1.202 176.708 175.510 -0.007 0.000 1.398 43 N CA 0.790 53.838 53.050 -0.004 0.000 0.779 43 N CB -0.396 38.089 38.487 -0.003 0.000 1.086 43 N HN 0.225 nan 8.380 nan 0.000 0.490 44 G N 0.378 109.173 108.800 -0.008 0.000 2.320 44 G HA2 -0.395 3.565 3.960 0.000 0.000 0.242 44 G HA3 -0.395 3.565 3.960 0.000 0.000 0.242 44 G C 0.976 175.866 174.900 -0.015 0.000 1.033 44 G CA 1.238 46.330 45.100 -0.014 0.000 0.620 44 G HN 0.731 nan 8.290 nan 0.000 0.517 45 S N 0.576 116.268 115.700 -0.012 0.000 2.309 45 S HA 0.094 4.564 4.470 0.000 0.000 0.206 45 S C 1.068 175.661 174.600 -0.011 0.000 1.028 45 S CA 1.347 59.540 58.200 -0.013 0.000 0.972 45 S CB -0.294 62.900 63.200 -0.010 0.000 0.961 45 S HN 0.681 nan 8.310 nan 0.000 0.449 46 E N 1.351 121.547 120.200 -0.006 0.000 2.480 46 E HA 0.088 4.438 4.350 0.000 0.000 0.258 46 E C -1.220 175.379 176.600 -0.001 0.000 0.984 46 E CA -0.174 56.224 56.400 -0.003 0.000 0.930 46 E CB 0.508 30.208 29.700 0.000 0.000 0.936 46 E HN 0.266 nan 8.360 nan 0.000 0.466 47 V N 8.021 127.934 119.914 -0.001 0.000 2.247 47 V HA 0.037 4.157 4.120 0.000 0.000 0.262 47 V C 1.469 177.568 176.094 0.009 0.000 1.096 47 V CA -0.203 62.099 62.300 0.003 0.000 0.895 47 V CB 0.202 32.024 31.823 -0.001 0.000 1.141 47 V HN 0.840 nan 8.190 nan 0.000 0.478 48 L N 3.411 124.642 121.223 0.013 0.000 1.965 48 L HA -0.149 4.191 4.340 0.000 0.000 0.226 48 L C 0.796 177.677 176.870 0.018 0.000 1.083 48 L CA 1.828 56.677 54.840 0.016 0.000 0.790 48 L CB -0.154 41.916 42.059 0.019 0.000 0.898 48 L HN 0.464 nan 8.230 nan 0.000 0.439 49 V N -2.587 117.341 119.914 0.024 0.000 3.074 49 V HA 0.856 4.976 4.120 0.000 0.000 0.314 49 V C -0.618 175.495 176.094 0.032 0.000 1.117 49 V CA -0.494 61.822 62.300 0.027 0.000 1.014 49 V CB 1.631 33.471 31.823 0.029 0.000 1.057 49 V HN 0.256 nan 8.190 nan 0.000 0.438 50 A N 1.200 124.041 122.820 0.036 0.000 2.547 50 A HA 0.864 5.184 4.320 0.000 0.000 0.300 50 A C -0.852 176.764 177.584 0.052 0.000 1.061 50 A CA 0.169 52.235 52.037 0.048 0.000 0.808 50 A CB 1.037 20.063 19.000 0.043 0.000 1.304 50 A HN 2.008 nan 8.150 nan 0.000 0.393 51 A N 1.526 124.383 122.820 0.062 0.000 2.371 51 A HA 0.975 5.295 4.320 0.000 0.000 0.311 51 A C 0.038 177.663 177.584 0.069 0.000 1.068 51 A CA 0.057 52.126 52.037 0.053 0.000 0.744 51 A CB 1.591 20.610 19.000 0.032 0.000 1.239 51 A HN 1.438 nan 8.150 nan 0.000 0.435 52 S N -0.721 115.012 115.700 0.056 0.000 3.642 52 S HA 0.647 5.117 4.470 0.000 0.000 0.312 52 S C 1.182 175.753 174.600 -0.048 0.000 1.117 52 S CA 0.360 58.575 58.200 0.024 0.000 1.104 52 S CB 0.921 64.215 63.200 0.156 0.000 1.397 52 S HN 1.183 nan 8.310 nan 0.000 0.756 53 T N -1.664 112.814 114.554 -0.126 0.000 3.058 53 T HA 0.152 4.503 4.350 0.000 0.000 0.247 53 T C 1.643 176.338 174.700 -0.009 0.000 0.987 53 T CA 0.831 62.875 62.100 -0.093 0.000 1.062 53 T CB -0.621 68.152 68.868 -0.158 0.000 1.048 53 T HN 0.226 nan 8.240 nan 0.000 0.468 54 V N 1.970 121.893 119.914 0.015 0.000 2.688 54 V HA -0.027 4.093 4.120 0.000 0.000 0.256 54 V C 0.790 176.906 176.094 0.035 0.000 1.084 54 V CA 1.269 63.595 62.300 0.044 0.000 1.103 54 V CB -0.949 30.865 31.823 -0.014 0.000 0.688 54 V HN 0.583 nan 8.190 nan 0.000 0.480 55 E N 0.104 120.323 120.200 0.032 0.000 2.422 55 E HA -0.015 4.335 4.350 0.000 0.000 0.260 55 E C 1.016 177.624 176.600 0.015 0.000 1.108 55 E CA -0.210 56.205 56.400 0.025 0.000 0.943 55 E CB 0.303 30.018 29.700 0.026 0.000 0.961 55 E HN 0.067 nan 8.360 nan 0.000 0.443 56 K N 1.483 121.891 120.400 0.012 0.000 2.217 56 K HA -0.037 4.283 4.320 0.000 0.000 0.202 56 K C 1.136 177.738 176.600 0.003 0.000 1.051 56 K CA 0.715 57.006 56.287 0.008 0.000 0.952 56 K CB -0.034 32.471 32.500 0.008 0.000 0.736 56 K HN 0.543 nan 8.250 nan 0.000 0.453 57 A N 0.630 123.451 122.820 0.003 0.000 2.281 57 A HA 0.115 4.435 4.320 0.000 0.000 0.231 57 A C 1.014 178.595 177.584 -0.006 0.000 1.317 57 A CA 0.371 52.407 52.037 -0.000 0.000 0.959 57 A CB -0.339 18.662 19.000 0.002 0.000 0.900 57 A HN 0.240 nan 8.150 nan 0.000 0.497 58 I N -2.994 117.570 120.570 -0.009 0.000 4.881 58 I HA 0.129 4.299 4.170 0.000 0.000 0.319 58 I C 2.216 178.320 176.117 -0.022 0.000 1.205 58 I CA 0.825 62.114 61.300 -0.018 0.000 1.368 58 I CB -0.417 37.567 38.000 -0.027 0.000 1.484 58 I HN 0.091 nan 8.210 nan 0.000 0.486 59 A N 0.752 123.563 122.820 -0.016 0.000 2.032 59 A HA -0.212 4.108 4.320 0.000 0.000 0.221 59 A C 2.138 179.714 177.584 -0.014 0.000 1.165 59 A CA 1.788 53.814 52.037 -0.017 0.000 0.645 59 A CB -0.433 18.564 19.000 -0.005 0.000 0.807 59 A HN 0.395 nan 8.150 nan 0.000 0.453 60 E N -0.510 119.684 120.200 -0.010 0.000 2.023 60 E HA -0.208 4.142 4.350 0.000 0.000 0.196 60 E C 1.533 178.127 176.600 -0.010 0.000 1.003 60 E CA 1.416 57.811 56.400 -0.008 0.000 0.809 60 E CB -0.185 29.511 29.700 -0.006 0.000 0.755 60 E HN 0.802 nan 8.360 nan 0.000 0.449 61 Q N 0.474 120.266 119.800 -0.013 0.000 2.375 61 Q HA 0.137 4.477 4.340 0.000 0.000 0.316 61 Q C -0.844 175.145 176.000 -0.018 0.000 0.927 61 Q CA -0.193 55.602 55.803 -0.013 0.000 1.029 61 Q CB 0.215 28.945 28.738 -0.013 0.000 1.202 61 Q HN -0.026 nan 8.270 nan 0.000 0.431 62 L N 1.401 122.611 121.223 -0.022 0.000 2.316 62 L HA 0.325 4.665 4.340 0.000 0.000 0.280 62 L C 0.375 177.233 176.870 -0.021 0.000 1.006 62 L CA 0.034 54.855 54.840 -0.033 0.000 0.836 62 L CB 1.478 43.504 42.059 -0.055 0.000 1.221 62 L HN 0.169 nan 8.230 nan 0.000 0.418 63 K N 4.753 125.153 120.400 0.000 0.000 2.044 63 K HA -0.054 4.266 4.320 0.000 0.000 0.204 63 K C -0.818 175.836 176.600 0.091 0.000 1.049 63 K CA 0.981 57.288 56.287 0.034 0.000 0.945 63 K CB 0.239 32.760 32.500 0.035 0.000 0.724 63 K HN 0.569 nan 8.250 nan 0.000 0.440 64 Y N 0.362 120.609 120.300 -0.089 0.000 2.362 64 Y HA 0.109 4.659 4.550 0.000 0.000 0.326 64 Y C 0.339 176.141 175.900 -0.163 0.000 1.083 64 Y CA -0.582 57.443 58.100 -0.124 0.000 1.073 64 Y CB 1.472 39.869 38.460 -0.105 0.000 1.211 64 Y HN 0.075 nan 8.280 nan 0.000 0.433 65 T N 0.467 114.575 114.554 -0.743 0.000 3.139 65 T HA 0.077 4.427 4.350 0.000 0.000 0.267 65 T C 0.902 175.309 174.700 -0.489 0.000 1.164 65 T CA 0.928 62.666 62.100 -0.604 0.000 1.075 65 T CB -0.212 68.146 68.868 -0.849 0.000 0.904 65 T HN 0.817 nan 8.240 nan 0.000 0.540 66 G N 0.912 109.453 108.800 -0.432 0.000 4.160 66 G HA2 0.541 4.501 3.960 0.000 0.000 0.341 66 G HA3 0.541 4.501 3.960 0.000 0.000 0.341 66 G C -0.816 174.163 174.900 0.132 0.000 1.510 66 G CA -0.633 44.416 45.100 -0.084 0.000 1.011 66 G HN 0.319 nan 8.290 nan 0.000 0.491 67 N N 0.354 119.072 118.700 0.030 0.000 2.853 67 N HA 0.263 5.003 4.740 0.000 0.000 0.258 67 N C 1.182 176.680 175.510 -0.019 0.000 1.444 67 N CA -0.802 52.268 53.050 0.033 0.000 0.837 67 N CB 1.710 40.233 38.487 0.060 0.000 1.489 67 N HN -0.009 nan 8.380 nan 0.000 0.529 68 K N 0.291 120.676 120.400 -0.025 0.000 2.059 68 K HA -0.175 4.145 4.320 0.000 0.000 0.212 68 K C 0.426 176.999 176.600 -0.045 0.000 1.050 68 K CA 2.383 58.645 56.287 -0.041 0.000 0.927 68 K CB -0.326 32.151 32.500 -0.040 0.000 0.714 68 K HN 0.566 nan 8.250 nan 0.000 0.447 69 D N 0.226 120.604 120.400 -0.036 0.000 2.095 69 D HA -0.178 4.462 4.640 0.000 0.000 0.192 69 D C 1.917 178.187 176.300 -0.049 0.000 0.990 69 D CA 1.902 55.879 54.000 -0.038 0.000 0.836 69 D CB -0.938 39.845 40.800 -0.029 0.000 0.979 69 D HN 0.341 nan 8.370 nan 0.000 0.447 70 A N 1.142 123.930 122.820 -0.054 0.000 1.894 70 A HA -0.216 4.104 4.320 0.000 0.000 0.220 70 A C 1.862 179.398 177.584 -0.080 0.000 1.237 70 A CA 2.654 54.642 52.037 -0.081 0.000 0.660 70 A CB -1.174 17.760 19.000 -0.110 0.000 0.835 70 A HN 0.309 nan 8.150 nan 0.000 0.461 71 A N -1.995 120.780 122.820 -0.075 0.000 2.958 71 A HA 0.575 4.895 4.320 0.000 0.000 0.247 71 A C 0.887 178.429 177.584 -0.069 0.000 1.679 71 A CA 1.073 53.067 52.037 -0.070 0.000 1.345 71 A CB -1.083 17.873 19.000 -0.073 0.000 1.013 71 A HN 1.755 nan 8.150 nan 0.000 0.641 72 A N -1.357 121.424 122.820 -0.065 0.000 2.031 72 A HA 0.418 4.738 4.320 0.000 0.000 0.159 72 A C 1.759 179.309 177.584 -0.057 0.000 2.021 72 A CA 0.977 52.973 52.037 -0.068 0.000 1.557 72 A CB -1.144 17.817 19.000 -0.065 0.000 1.617 72 A HN 1.322 nan 8.150 nan 0.000 0.297 73 A N 0.337 123.126 122.820 -0.052 0.000 1.898 73 A HA 0.161 4.481 4.320 0.000 0.000 0.216 73 A C 1.921 179.481 177.584 -0.041 0.000 1.181 73 A CA 2.026 54.037 52.037 -0.044 0.000 0.620 73 A CB -0.880 18.093 19.000 -0.044 0.000 0.819 73 A HN 0.867 nan 8.150 nan 0.000 0.442 74 V N 0.156 120.043 119.914 -0.045 0.000 2.688 74 V HA -0.183 3.937 4.120 0.000 0.000 0.256 74 V C 2.628 178.706 176.094 -0.026 0.000 1.084 74 V CA 1.684 63.965 62.300 -0.032 0.000 1.103 74 V CB -1.384 30.421 31.823 -0.031 0.000 0.688 74 V HN 0.616 nan 8.190 nan 0.000 0.480 75 G N 0.160 108.933 108.800 -0.045 0.000 2.403 75 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 75 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 75 G C 1.560 176.429 174.900 -0.051 0.000 1.154 75 G CA 0.870 45.931 45.100 -0.065 0.000 0.784 75 G HN 0.505 nan 8.290 nan 0.000 0.538 76 K N 1.159 121.535 120.400 -0.039 0.000 2.211 76 K HA 0.227 4.547 4.320 0.000 0.000 0.203 76 K C 2.439 179.028 176.600 -0.018 0.000 1.050 76 K CA 1.425 57.696 56.287 -0.028 0.000 0.945 76 K CB -0.401 32.085 32.500 -0.025 0.000 0.732 76 K HN 0.178 nan 8.250 nan 0.000 0.451 77 A N -0.028 122.782 122.820 -0.016 0.000 1.835 77 A HA -0.010 4.310 4.320 0.000 0.000 0.213 77 A C 2.236 179.821 177.584 0.001 0.000 1.210 77 A CA 1.418 53.451 52.037 -0.006 0.000 0.605 77 A CB -0.844 18.154 19.000 -0.003 0.000 0.860 77 A HN 0.062 nan 8.150 nan 0.000 0.447 78 V N 0.454 120.369 119.914 0.003 0.000 2.380 78 V HA -0.295 3.825 4.120 0.000 0.000 0.251 78 V C 3.032 179.129 176.094 0.006 0.000 1.063 78 V CA 2.048 64.356 62.300 0.013 0.000 1.055 78 V CB -1.423 30.414 31.823 0.023 0.000 0.657 78 V HN 0.617 nan 8.190 nan 0.000 0.455 79 A N -0.290 122.524 122.820 -0.011 0.000 1.865 79 A HA -0.221 4.099 4.320 0.000 0.000 0.217 79 A C 2.243 179.829 177.584 0.004 0.000 1.191 79 A CA 1.818 53.849 52.037 -0.010 0.000 0.623 79 A CB -0.444 18.542 19.000 -0.023 0.000 0.826 79 A HN 0.557 nan 8.150 nan 0.000 0.444 80 E N -0.149 120.052 120.200 0.002 0.000 2.077 80 E HA -0.176 4.174 4.350 0.000 0.000 0.193 80 E C 2.270 178.876 176.600 0.011 0.000 0.989 80 E CA 1.158 57.562 56.400 0.006 0.000 0.800 80 E CB -0.345 29.357 29.700 0.003 0.000 0.746 80 E HN 0.617 nan 8.360 nan 0.000 0.452 81 R N 0.621 121.128 120.500 0.012 0.000 2.092 81 R HA -0.017 4.323 4.340 0.000 0.000 0.231 81 R C 2.285 178.598 176.300 0.020 0.000 1.119 81 R CA 1.139 57.248 56.100 0.016 0.000 0.970 81 R CB -0.294 30.017 30.300 0.018 0.000 0.864 81 R HN 0.071 nan 8.270 nan 0.000 0.440 82 A N 0.904 123.738 122.820 0.023 0.000 2.119 82 A HA -0.064 4.256 4.320 0.000 0.000 0.217 82 A C 1.942 179.543 177.584 0.028 0.000 1.153 82 A CA 0.675 52.730 52.037 0.030 0.000 0.692 82 A CB -0.102 18.921 19.000 0.038 0.000 0.799 82 A HN 0.214 nan 8.150 nan 0.000 0.458 83 L N -1.135 120.102 121.223 0.022 0.000 2.375 83 L HA 0.108 4.448 4.340 0.000 0.000 0.215 83 L C 1.994 178.874 176.870 0.017 0.000 1.108 83 L CA 1.266 56.118 54.840 0.021 0.000 0.830 83 L CB -0.213 41.857 42.059 0.018 0.000 0.959 83 L HN 0.347 nan 8.230 nan 0.000 0.457 84 E N 0.373 120.583 120.200 0.016 0.000 2.007 84 E HA -0.202 4.148 4.350 0.000 0.000 0.194 84 E C 1.716 178.325 176.600 0.014 0.000 0.999 84 E CA 1.212 57.621 56.400 0.014 0.000 0.811 84 E CB 0.066 29.774 29.700 0.013 0.000 0.762 84 E HN 0.298 nan 8.360 nan 0.000 0.450 85 K N -0.798 119.612 120.400 0.016 0.000 2.439 85 K HA -0.012 4.308 4.320 0.000 0.000 0.197 85 K C 1.173 177.782 176.600 0.017 0.000 1.041 85 K CA 0.822 57.118 56.287 0.015 0.000 0.970 85 K CB 0.193 32.703 32.500 0.016 0.000 0.773 85 K HN 0.412 nan 8.250 nan 0.000 0.479 86 G N 1.481 110.293 108.800 0.019 0.000 2.141 86 G HA2 -0.172 3.788 3.960 0.000 0.000 0.231 86 G HA3 -0.172 3.788 3.960 0.000 0.000 0.231 86 G C 0.195 175.109 174.900 0.024 0.000 0.984 86 G CA -0.211 44.901 45.100 0.020 0.000 0.660 86 G HN 0.190 nan 8.290 nan 0.000 0.525 87 I N 2.103 122.690 120.570 0.027 0.000 2.397 87 I HA 0.152 4.322 4.170 0.000 0.000 0.291 87 I C 1.132 177.274 176.117 0.042 0.000 1.125 87 I CA 0.459 61.778 61.300 0.032 0.000 1.961 87 I CB -1.169 36.851 38.000 0.033 0.000 1.508 87 I HN 0.492 nan 8.210 nan 0.000 0.886 88 K N 3.470 123.895 120.400 0.041 0.000 2.123 88 K HA 0.386 4.706 4.320 0.000 0.000 0.259 88 K C -0.127 176.508 176.600 0.059 0.000 0.960 88 K CA -0.668 55.650 56.287 0.052 0.000 0.872 88 K CB 2.122 34.649 32.500 0.045 0.000 1.079 88 K HN 0.320 nan 8.250 nan 0.000 0.440 89 D N 0.901 121.349 120.400 0.080 0.000 5.896 89 D HA -0.154 4.486 4.640 0.000 0.000 0.234 89 D C -0.806 175.544 176.300 0.084 0.000 1.700 89 D CA 0.856 54.906 54.000 0.083 0.000 1.455 89 D CB -0.238 40.594 40.800 0.054 0.000 0.624 89 D HN 0.584 nan 8.370 nan 0.000 0.340 90 V N 0.455 120.438 119.914 0.115 0.000 4.646 90 V HA 0.780 4.900 4.120 0.000 0.000 0.314 90 V C -0.274 175.901 176.094 0.135 0.000 1.636 90 V CA -0.058 62.307 62.300 0.108 0.000 0.841 90 V CB 1.338 33.226 31.823 0.109 0.000 1.163 90 V HN 0.620 nan 8.190 nan 0.000 0.461 91 S N 0.199 115.993 115.700 0.157 0.000 2.541 91 S HA 0.760 5.230 4.470 0.000 0.000 0.280 91 S C -1.507 173.253 174.600 0.267 0.000 1.112 91 S CA -0.117 58.194 58.200 0.186 0.000 0.925 91 S CB 1.929 65.191 63.200 0.102 0.000 1.067 91 S HN 0.793 nan 8.310 nan 0.000 0.479 92 F N 3.487 123.545 119.950 0.179 0.000 2.391 92 F HA 0.345 4.872 4.527 0.000 0.000 0.359 92 F C -0.036 175.846 175.800 0.136 0.000 1.122 92 F CA -0.859 57.255 58.000 0.190 0.000 1.120 92 F CB 0.537 39.732 39.000 0.325 0.000 1.142 92 F HN 0.501 nan 8.300 nan 0.000 0.483 93 D N 6.744 126.897 120.400 -0.412 0.000 2.396 93 D HA 0.104 4.744 4.640 0.000 0.000 0.225 93 D C 1.118 177.097 176.300 -0.536 0.000 1.121 93 D CA -0.343 53.462 54.000 -0.325 0.000 0.853 93 D CB 0.839 41.541 40.800 -0.165 0.000 1.043 93 D HN 0.822 nan 8.370 nan 0.000 0.500 94 R N 1.571 121.893 120.500 -0.296 0.000 2.280 94 R HA -0.012 4.328 4.340 0.000 0.000 0.207 94 R C 0.467 176.824 176.300 0.096 0.000 1.043 94 R CA 0.192 56.250 56.100 -0.069 0.000 1.006 94 R CB -0.191 30.269 30.300 0.267 0.000 0.885 94 R HN 0.267 nan 8.270 nan 0.000 0.467 95 S N -0.363 115.345 115.700 0.013 0.000 3.787 95 S HA -0.102 4.368 4.470 0.000 0.000 0.321 95 S C 1.018 175.536 174.600 -0.138 0.000 1.119 95 S CA 0.694 58.907 58.200 0.021 0.000 0.918 95 S CB -1.762 61.557 63.200 0.198 0.000 0.913 95 S HN 1.007 nan 8.310 nan 0.000 0.506 96 G N -0.211 108.528 108.800 -0.102 0.000 2.396 96 G HA2 -0.354 3.606 3.960 0.000 0.000 0.242 96 G HA3 -0.354 3.606 3.960 0.000 0.000 0.242 96 G C 0.071 174.882 174.900 -0.147 0.000 1.069 96 G CA 0.308 45.302 45.100 -0.177 0.000 0.633 96 G HN 0.755 nan 8.290 nan 0.000 0.517 97 F N 2.141 122.126 119.950 0.058 0.000 2.572 97 F HA 0.503 5.030 4.527 0.000 0.000 0.370 97 F C 1.107 176.975 175.800 0.112 0.000 1.103 97 F CA 0.062 58.104 58.000 0.071 0.000 1.286 97 F CB 0.493 39.535 39.000 0.070 0.000 1.105 97 F HN 0.247 nan 8.300 nan 0.000 0.583 98 Q N 1.678 121.649 119.800 0.285 0.000 2.333 98 Q HA -0.100 4.240 4.340 0.000 0.000 0.299 98 Q C -0.622 175.581 176.000 0.338 0.000 1.067 98 Q CA 0.393 56.346 55.803 0.250 0.000 0.943 98 Q CB 0.107 28.937 28.738 0.154 0.000 1.233 98 Q HN 0.586 nan 8.270 nan 0.000 0.401 99 Y N 4.799 125.243 120.300 0.239 0.000 2.830 99 Y HA 0.054 4.604 4.550 0.000 0.000 0.371 99 Y C 0.310 176.350 175.900 0.234 0.000 1.246 99 Y CA 0.410 58.663 58.100 0.255 0.000 1.890 99 Y CB -0.161 38.448 38.460 0.248 0.000 1.995 99 Y HN 0.805 nan 8.280 nan 0.000 0.430 100 H N -0.538 118.507 119.070 -0.042 0.000 3.436 100 H HA 0.325 4.881 4.556 0.000 0.000 0.244 100 H C 0.711 175.993 175.328 -0.076 0.000 1.009 100 H CA 0.959 56.988 56.048 -0.033 0.000 1.129 100 H CB 0.532 30.323 29.762 0.049 0.000 1.473 100 H HN 0.593 nan 8.280 nan 0.000 0.510 101 G N 0.763 109.523 108.800 -0.067 0.000 3.244 101 G HA2 0.153 4.113 3.960 0.000 0.000 0.197 101 G HA3 0.153 4.113 3.960 0.000 0.000 0.197 101 G C 1.012 175.838 174.900 -0.122 0.000 1.531 101 G CA -0.359 44.665 45.100 -0.127 0.000 0.747 101 G HN 0.118 nan 8.290 nan 0.000 0.763 102 R N -0.335 120.125 120.500 -0.067 0.000 2.154 102 R HA -0.108 4.232 4.340 0.000 0.000 0.248 102 R C 2.455 178.706 176.300 -0.082 0.000 1.155 102 R CA 1.462 57.515 56.100 -0.078 0.000 0.979 102 R CB -0.463 29.792 30.300 -0.075 0.000 0.869 102 R HN 0.242 nan 8.270 nan 0.000 0.452 103 V N 0.324 120.204 119.914 -0.057 0.000 2.407 103 V HA -0.202 3.918 4.120 0.000 0.000 0.245 103 V C 2.339 178.301 176.094 -0.220 0.000 1.041 103 V CA 1.505 63.813 62.300 0.012 0.000 1.040 103 V CB -0.491 31.445 31.823 0.188 0.000 0.671 103 V HN 0.342 nan 8.190 nan 0.000 0.455 104 Q N -0.154 119.364 119.800 -0.469 0.000 2.291 104 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 104 Q C 2.045 177.802 176.000 -0.405 0.000 0.976 104 Q CA 1.663 56.965 55.803 -0.835 0.000 0.875 104 Q CB -0.058 28.286 28.738 -0.656 0.000 0.927 104 Q HN 0.680 nan 8.270 nan 0.000 0.450 105 A N 0.051 122.719 122.820 -0.253 0.000 1.887 105 A HA -0.033 4.287 4.320 0.000 0.000 0.210 105 A C 1.795 179.283 177.584 -0.160 0.000 1.221 105 A CA 0.385 52.322 52.037 -0.166 0.000 0.635 105 A CB -0.539 18.385 19.000 -0.127 0.000 0.881 105 A HN 0.407 nan 8.150 nan 0.000 0.456 106 L N 0.311 121.447 121.223 -0.145 0.000 2.129 106 L HA -0.141 4.199 4.340 0.000 0.000 0.212 106 L C 2.486 179.199 176.870 -0.262 0.000 1.087 106 L CA 1.991 56.752 54.840 -0.132 0.000 0.757 106 L CB -0.772 41.262 42.059 -0.042 0.000 0.896 106 L HN 0.400 nan 8.230 nan 0.000 0.434 107 A N 0.460 123.037 122.820 -0.406 0.000 1.821 107 A HA -0.250 4.070 4.320 0.000 0.000 0.215 107 A C 1.852 179.022 177.584 -0.691 0.000 1.216 107 A CA 1.662 53.190 52.037 -0.848 0.000 0.615 107 A CB -1.363 17.227 19.000 -0.683 0.000 0.862 107 A HN 0.637 nan 8.150 nan 0.000 0.450 108 D N 0.555 120.816 120.400 -0.231 0.000 2.354 108 D HA 0.052 4.692 4.640 0.000 0.000 0.216 108 D C 1.091 177.341 176.300 -0.084 0.000 0.970 108 D CA 1.012 55.010 54.000 -0.004 0.000 0.905 108 D CB -0.492 40.371 40.800 0.104 0.000 0.903 108 D HN 0.386 nan 8.370 nan 0.000 0.508 109 A N -0.434 122.292 122.820 -0.157 0.000 2.426 109 A HA 0.583 4.903 4.320 0.000 0.000 0.247 109 A C 1.285 178.783 177.584 -0.143 0.000 1.389 109 A CA 0.333 52.298 52.037 -0.119 0.000 1.129 109 A CB -0.622 18.312 19.000 -0.109 0.000 0.928 109 A HN 0.420 nan 8.150 nan 0.000 0.557 110 A N -1.200 121.513 122.820 -0.178 0.000 2.574 110 A HA 0.361 4.681 4.320 0.000 0.000 0.246 110 A C 1.220 178.765 177.584 -0.066 0.000 1.025 110 A CA 0.267 52.204 52.037 -0.167 0.000 1.043 110 A CB 0.142 18.965 19.000 -0.295 0.000 1.177 110 A HN 0.396 nan 8.150 nan 0.000 0.526 111 R N 0.283 120.798 120.500 0.025 0.000 2.383 111 R HA 0.084 4.424 4.340 0.000 0.000 0.205 111 R C 1.672 178.020 176.300 0.080 0.000 0.875 111 R CA 1.056 57.245 56.100 0.147 0.000 1.039 111 R CB 0.213 30.715 30.300 0.336 0.000 1.267 111 R HN 0.608 nan 8.270 nan 0.000 0.635 112 E N 0.088 120.317 120.200 0.048 0.000 2.016 112 E HA -0.063 4.287 4.350 0.000 0.000 0.190 112 E C 1.098 177.709 176.600 0.018 0.000 0.985 112 E CA 1.221 57.639 56.400 0.029 0.000 0.802 112 E CB -0.132 29.578 29.700 0.017 0.000 0.762 112 E HN 0.197 nan 8.360 nan 0.000 0.448 113 A N 1.103 123.928 122.820 0.007 0.000 2.460 113 A HA 0.475 4.795 4.320 0.000 0.000 0.258 113 A C 0.550 178.137 177.584 0.005 0.000 1.300 113 A CA 0.149 52.188 52.037 0.004 0.000 0.913 113 A CB 0.355 19.353 19.000 -0.004 0.000 1.031 113 A HN 0.317 nan 8.150 nan 0.000 0.512 114 G N -0.699 108.108 108.800 0.011 0.000 3.176 114 G HA2 0.541 4.501 3.960 0.000 0.000 0.272 114 G HA3 0.541 4.501 3.960 0.000 0.000 0.272 114 G C 0.050 174.972 174.900 0.037 0.000 1.349 114 G CA -0.528 44.581 45.100 0.014 0.000 0.953 114 G HN 0.334 nan 8.290 nan 0.000 0.559 115 L N -1.867 119.383 121.223 0.046 0.000 2.425 115 L HA 0.507 4.847 4.340 0.000 0.000 0.225 115 L C -0.388 176.549 176.870 0.112 0.000 1.222 115 L CA -0.222 54.659 54.840 0.068 0.000 0.832 115 L CB -0.595 41.505 42.059 0.068 0.000 1.238 115 L HN 0.289 nan 8.230 nan 0.000 0.533 116 Q N 0.822 120.688 119.800 0.109 0.000 2.421 116 Q HA 0.446 4.786 4.340 0.000 0.000 0.242 116 Q C -0.475 175.623 176.000 0.163 0.000 1.024 116 Q CA 0.054 55.927 55.803 0.117 0.000 0.891 116 Q CB 0.537 29.308 28.738 0.055 0.000 1.222 116 Q HN 0.506 nan 8.270 nan 0.000 0.483 117 F N 0.000 119.954 119.950 0.006 0.000 2.286 117 F HA 0.000 4.527 4.527 0.000 0.000 0.279 117 F CA 0.000 58.009 58.000 0.015 0.000 1.383 117 F CB 0.000 39.008 39.000 0.013 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574