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 1gmw_1_B DATA FIRST_RESID 2 DATA SEQUENCE LYLTQRLEIP AAATASVTLP IDVRVKSRVK VTLNDGRDAG LLLPRGLLLR DATA SEQUENCE GGDVLSNEEG TEFVQVIAAD EEVSVVRCDD PFXLAKACYA LGNRHVPLQI DATA SEQUENCE XPGELRYHHD HVLDDXLRQF GLTVTFGQLP FEPEAGA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.595 176.870 -0.459 0.000 1.165 2 L CA 0.000 54.690 54.840 -0.250 0.000 0.813 2 L CB 0.000 41.964 42.059 -0.158 0.000 0.961 3 Y N 5.020 125.299 120.300 -0.035 0.000 2.391 3 Y HA 0.694 5.244 4.550 -0.001 0.000 0.341 3 Y C -0.510 175.363 175.900 -0.045 0.000 0.965 3 Y CA -0.709 57.371 58.100 -0.033 0.000 1.067 3 Y CB 2.134 40.577 38.460 -0.028 0.000 1.199 3 Y HN 0.431 nan 8.280 nan 0.000 0.450 4 L N 3.352 124.631 121.223 0.093 0.000 2.262 4 L HA 0.350 4.690 4.340 -0.001 0.000 0.288 4 L C 0.706 177.607 176.870 0.052 0.000 1.035 4 L CA -0.306 54.555 54.840 0.035 0.000 0.820 4 L CB 1.235 43.298 42.059 0.006 0.000 1.204 4 L HN 0.837 nan 8.230 nan 0.000 0.424 5 T N -0.613 113.959 114.554 0.030 0.000 3.134 5 T HA 0.284 4.633 4.350 -0.001 0.000 0.260 5 T C 0.140 174.846 174.700 0.011 0.000 1.027 5 T CA -0.282 61.830 62.100 0.021 0.000 0.913 5 T CB 0.101 68.975 68.868 0.009 0.000 1.046 5 T HN 0.695 nan 8.240 nan 0.000 0.553 6 Q N -0.610 119.196 119.800 0.011 0.000 2.848 6 Q HA 0.402 4.742 4.340 -0.001 0.000 0.288 6 Q C -1.546 174.470 176.000 0.026 0.000 0.907 6 Q CA -1.308 54.505 55.803 0.016 0.000 0.792 6 Q CB 1.000 29.747 28.738 0.015 0.000 1.534 6 Q HN 0.158 nan 8.270 nan 0.000 0.419 7 R N 1.845 122.363 120.500 0.030 0.000 2.320 7 R HA 0.370 4.710 4.340 -0.001 0.000 0.319 7 R C -0.840 175.487 176.300 0.045 0.000 0.969 7 R CA -0.649 55.474 56.100 0.038 0.000 0.857 7 R CB 0.776 31.092 30.300 0.027 0.000 1.160 7 R HN 0.567 nan 8.270 nan 0.000 0.491 8 L N 3.627 124.891 121.223 0.068 0.000 2.490 8 L HA -0.006 4.333 4.340 -0.001 0.000 0.274 8 L C 1.600 178.496 176.870 0.043 0.000 1.201 8 L CA 0.817 55.698 54.840 0.069 0.000 0.869 8 L CB 0.507 42.629 42.059 0.105 0.000 1.123 8 L HN 0.842 nan 8.230 nan 0.000 0.484 9 E N 2.521 122.741 120.200 0.032 0.000 2.274 9 E HA -0.010 4.339 4.350 -0.001 0.000 0.194 9 E C 0.048 176.657 176.600 0.016 0.000 0.996 9 E CA 0.537 56.949 56.400 0.020 0.000 0.840 9 E CB 0.350 30.059 29.700 0.016 0.000 0.772 9 E HN 0.541 nan 8.360 nan 0.000 0.491 10 I N 2.397 122.978 120.570 0.018 0.000 2.420 10 I HA 0.270 4.440 4.170 -0.001 0.000 0.282 10 I C -2.316 173.801 176.117 0.001 0.000 1.019 10 I CA -2.386 58.917 61.300 0.005 0.000 1.130 10 I CB 1.715 39.714 38.000 -0.002 0.000 1.262 10 I HN -0.109 nan 8.210 nan 0.000 0.454 11 P HA 0.157 nan 4.420 nan 0.000 0.268 11 P C -0.706 176.548 177.300 -0.077 0.000 1.208 11 P CA -0.121 62.971 63.100 -0.013 0.000 0.777 11 P CB 0.703 32.396 31.700 -0.012 0.000 0.875 12 A N 1.458 124.192 122.820 -0.142 0.000 2.384 12 A HA 0.717 5.037 4.320 -0.001 0.000 0.312 12 A C -0.514 176.894 177.584 -0.294 0.000 1.113 12 A CA -0.672 51.150 52.037 -0.359 0.000 0.779 12 A CB 1.159 19.615 19.000 -0.906 0.000 1.307 12 A HN 0.550 nan 8.150 nan 0.000 0.436 13 A N 0.772 123.421 122.820 -0.285 0.000 2.545 13 A HA 0.490 4.809 4.320 -0.001 0.000 0.253 13 A C 0.858 178.381 177.584 -0.101 0.000 1.074 13 A CA 0.511 52.456 52.037 -0.152 0.000 0.760 13 A CB -0.809 18.117 19.000 -0.123 0.000 1.005 13 A HN 2.189 nan 8.150 nan 0.000 0.506 14 A N 2.836 125.652 122.820 -0.007 0.000 2.462 14 A HA 0.470 4.789 4.320 -0.001 0.000 0.243 14 A C 1.316 178.952 177.584 0.087 0.000 1.076 14 A CA 0.506 52.591 52.037 0.080 0.000 0.773 14 A CB -0.023 19.015 19.000 0.063 0.000 1.010 14 A HN 1.650 nan 8.150 nan 0.000 0.493 15 T N -1.721 112.916 114.554 0.138 0.000 3.085 15 T HA 0.606 4.956 4.350 -0.001 0.000 0.264 15 T C 0.202 174.940 174.700 0.064 0.000 1.019 15 T CA 0.635 62.795 62.100 0.101 0.000 0.910 15 T CB -0.374 68.575 68.868 0.135 0.000 1.059 15 T HN 2.078 nan 8.240 nan 0.000 0.542 16 A N 0.847 123.702 122.820 0.060 0.000 2.490 16 A HA 0.760 5.080 4.320 -0.001 0.000 0.292 16 A C -0.952 176.653 177.584 0.034 0.000 1.047 16 A CA -0.452 51.606 52.037 0.035 0.000 0.632 16 A CB 0.602 19.616 19.000 0.023 0.000 1.323 16 A HN 1.012 nan 8.150 nan 0.000 0.448 17 S N -1.203 114.509 115.700 0.021 0.000 2.607 17 S HA 0.850 5.319 4.470 -0.001 0.000 0.273 17 S C -1.483 173.123 174.600 0.011 0.000 1.148 17 S CA -0.368 57.843 58.200 0.019 0.000 0.833 17 S CB 1.403 64.612 63.200 0.016 0.000 1.130 17 S HN 2.231 nan 8.310 nan 0.000 0.470 18 V N 1.100 121.020 119.914 0.011 0.000 2.668 18 V HA 0.648 4.768 4.120 -0.001 0.000 0.304 18 V C -1.189 174.911 176.094 0.009 0.000 1.071 18 V CA -0.110 62.194 62.300 0.007 0.000 0.894 18 V CB 2.148 33.973 31.823 0.004 0.000 1.008 18 V HN 1.118 nan 8.190 nan 0.000 0.425 19 T N 8.557 123.117 114.554 0.009 0.000 2.801 19 T HA 0.649 4.999 4.350 -0.001 0.000 0.306 19 T C -0.476 174.233 174.700 0.016 0.000 1.020 19 T CA -0.063 62.044 62.100 0.012 0.000 0.948 19 T CB 0.185 69.059 68.868 0.011 0.000 0.962 19 T HN 0.494 nan 8.240 nan 0.000 0.465 20 L N 4.752 125.986 121.223 0.019 0.000 2.354 20 L HA 0.623 4.963 4.340 -0.001 0.000 0.264 20 L C -2.555 174.338 176.870 0.037 0.000 1.008 20 L CA -2.909 51.946 54.840 0.026 0.000 0.819 20 L CB 2.089 44.161 42.059 0.021 0.000 1.339 20 L HN 0.289 nan 8.230 nan 0.000 0.420 21 P HA 0.214 nan 4.420 nan 0.000 0.276 21 P C 0.614 177.964 177.300 0.084 0.000 1.252 21 P CA -0.522 62.631 63.100 0.087 0.000 0.802 21 P CB 1.025 32.788 31.700 0.105 0.000 1.035 22 I N 1.662 122.301 120.570 0.116 0.000 2.208 22 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 22 I C 1.490 177.658 176.117 0.085 0.000 1.097 22 I CA 1.905 63.244 61.300 0.065 0.000 1.363 22 I CB -0.758 37.258 38.000 0.025 0.000 1.051 22 I HN 0.361 nan 8.210 nan 0.000 0.413 23 D N -0.213 120.271 120.400 0.140 0.000 2.149 23 D HA -0.173 4.466 4.640 -0.001 0.000 0.198 23 D C 2.112 178.449 176.300 0.060 0.000 0.990 23 D CA 1.587 55.649 54.000 0.103 0.000 0.839 23 D CB -0.866 39.993 40.800 0.098 0.000 0.948 23 D HN 0.367 nan 8.370 nan 0.000 0.460 24 V N 0.949 120.896 119.914 0.054 0.000 2.407 24 V HA -0.099 4.021 4.120 -0.001 0.000 0.245 24 V C 2.532 178.642 176.094 0.027 0.000 1.041 24 V CA 1.020 63.342 62.300 0.036 0.000 1.040 24 V CB -0.517 31.326 31.823 0.033 0.000 0.671 24 V HN 0.082 nan 8.190 nan 0.000 0.455 25 R N 0.542 121.056 120.500 0.024 0.000 2.293 25 R HA -0.088 4.251 4.340 -0.001 0.000 0.219 25 R C 1.896 178.199 176.300 0.006 0.000 1.091 25 R CA 1.439 57.545 56.100 0.011 0.000 1.004 25 R CB -0.308 29.992 30.300 0.000 0.000 0.865 25 R HN 0.644 nan 8.270 nan 0.000 0.469 26 V N -2.311 117.610 119.914 0.011 0.000 3.650 26 V HA 0.133 4.253 4.120 -0.001 0.000 0.271 26 V C 0.563 176.663 176.094 0.011 0.000 1.281 26 V CA 0.162 62.467 62.300 0.008 0.000 1.120 26 V CB -0.232 31.597 31.823 0.011 0.000 0.856 26 V HN -0.004 nan 8.190 nan 0.000 0.443 27 K N 1.333 121.742 120.400 0.015 0.000 2.098 27 K HA 0.464 4.784 4.320 -0.001 0.000 0.244 27 K C 1.103 177.712 176.600 0.015 0.000 1.014 27 K CA 0.497 56.794 56.287 0.016 0.000 0.917 27 K CB 1.376 33.888 32.500 0.019 0.000 1.072 27 K HN 0.390 nan 8.250 nan 0.000 0.477 28 S N -0.111 115.599 115.700 0.016 0.000 2.575 28 S HA 0.170 4.639 4.470 -0.001 0.000 0.230 28 S C 0.371 174.985 174.600 0.023 0.000 1.062 28 S CA -0.450 57.760 58.200 0.017 0.000 0.913 28 S CB 0.463 63.670 63.200 0.012 0.000 0.837 28 S HN 0.338 nan 8.310 nan 0.000 0.487 29 R N 1.285 121.799 120.500 0.024 0.000 2.409 29 R HA 0.820 5.160 4.340 -0.001 0.000 0.313 29 R C -1.398 174.921 176.300 0.031 0.000 0.953 29 R CA -0.432 55.687 56.100 0.032 0.000 0.849 29 R CB 1.168 31.484 30.300 0.027 0.000 1.171 29 R HN 0.283 nan 8.270 nan 0.000 0.458 30 V N 1.640 121.576 119.914 0.037 0.000 3.088 30 V HA 0.258 4.377 4.120 -0.001 0.000 0.272 30 V C -1.386 174.723 176.094 0.025 0.000 1.611 30 V CA -0.930 61.388 62.300 0.029 0.000 0.990 30 V CB 2.663 34.499 31.823 0.022 0.000 1.234 30 V HN 0.729 nan 8.190 nan 0.000 0.453 31 K N 2.970 123.379 120.400 0.015 0.000 2.143 31 K HA 0.846 5.166 4.320 -0.001 0.000 0.272 31 K C -0.728 175.867 176.600 -0.009 0.000 1.001 31 K CA -0.157 56.128 56.287 -0.003 0.000 0.915 31 K CB 1.723 34.221 32.500 -0.005 0.000 1.047 31 K HN 1.082 nan 8.250 nan 0.000 0.458 32 V N -0.991 118.909 119.914 -0.023 0.000 3.202 32 V HA 0.581 4.700 4.120 -0.001 0.000 0.306 32 V C -1.083 174.994 176.094 -0.028 0.000 1.283 32 V CA -0.844 61.446 62.300 -0.017 0.000 1.065 32 V CB 1.992 33.809 31.823 -0.010 0.000 1.079 32 V HN 0.711 nan 8.190 nan 0.000 0.448 33 T N 3.070 117.612 114.554 -0.019 0.000 2.815 33 T HA 0.626 4.976 4.350 -0.001 0.000 0.289 33 T C -0.096 174.594 174.700 -0.016 0.000 1.000 33 T CA -0.345 61.742 62.100 -0.022 0.000 0.958 33 T CB 0.890 69.749 68.868 -0.015 0.000 0.944 33 T HN 0.699 nan 8.240 nan 0.000 0.442 34 L N 2.686 123.896 121.223 -0.021 0.000 2.473 34 L HA 0.194 4.533 4.340 -0.001 0.000 0.265 34 L C 1.666 178.531 176.870 -0.008 0.000 1.243 34 L CA -0.610 54.222 54.840 -0.014 0.000 0.822 34 L CB 0.287 42.335 42.059 -0.018 0.000 1.101 34 L HN 0.608 nan 8.230 nan 0.000 0.507 35 N N 0.855 119.553 118.700 -0.003 0.000 2.459 35 N HA -0.121 4.619 4.740 -0.001 0.000 0.181 35 N C 0.814 176.324 175.510 -0.001 0.000 1.046 35 N CA 0.902 53.952 53.050 -0.000 0.000 0.904 35 N CB -0.192 38.297 38.487 0.003 0.000 0.964 35 N HN 0.631 nan 8.380 nan 0.000 0.444 36 D N -1.490 118.908 120.400 -0.003 0.000 2.339 36 D HA 0.181 4.821 4.640 -0.001 0.000 0.217 36 D C 1.314 177.610 176.300 -0.008 0.000 1.050 36 D CA 0.488 54.486 54.000 -0.003 0.000 0.856 36 D CB 0.110 40.909 40.800 -0.002 0.000 0.922 36 D HN 0.155 nan 8.370 nan 0.000 0.518 37 G N 0.697 109.491 108.800 -0.011 0.000 2.490 37 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.214 37 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.214 37 G C 0.347 175.234 174.900 -0.022 0.000 1.151 37 G CA -0.277 44.814 45.100 -0.014 0.000 0.684 37 G HN 0.398 nan 8.290 nan 0.000 0.518 38 R N 2.550 123.035 120.500 -0.024 0.000 2.549 38 R HA 0.306 4.645 4.340 -0.001 0.000 0.336 38 R C -0.294 175.977 176.300 -0.049 0.000 0.891 38 R CA 0.593 56.671 56.100 -0.036 0.000 1.102 38 R CB -0.115 30.163 30.300 -0.037 0.000 0.899 38 R HN 0.521 nan 8.270 nan 0.000 0.407 39 D N 1.172 121.537 120.400 -0.057 0.000 2.361 39 D HA 0.407 5.047 4.640 -0.001 0.000 0.239 39 D C -0.028 176.205 176.300 -0.112 0.000 1.200 39 D CA 0.508 54.465 54.000 -0.071 0.000 0.915 39 D CB 0.799 41.559 40.800 -0.068 0.000 1.170 39 D HN 0.619 nan 8.370 nan 0.000 0.444 40 A N -0.295 122.449 122.820 -0.126 0.000 2.610 40 A HA 0.779 5.099 4.320 -0.001 0.000 0.291 40 A C -0.712 176.766 177.584 -0.177 0.000 1.086 40 A CA -0.466 51.458 52.037 -0.188 0.000 0.677 40 A CB 1.643 20.566 19.000 -0.130 0.000 1.278 40 A HN 0.553 nan 8.150 nan 0.000 0.414 41 G N 0.019 108.676 108.800 -0.238 0.000 2.513 41 G HA2 0.580 4.540 3.960 -0.001 0.000 0.317 41 G HA3 0.580 4.540 3.960 -0.001 0.000 0.317 41 G C -0.855 174.072 174.900 0.045 0.000 1.277 41 G CA -0.603 44.448 45.100 -0.081 0.000 0.955 41 G HN 0.669 nan 8.290 nan 0.000 0.484 42 L N 1.599 122.855 121.223 0.056 0.000 2.305 42 L HA 0.376 4.715 4.340 -0.001 0.000 0.281 42 L C -0.434 176.491 176.870 0.091 0.000 1.085 42 L CA -0.654 54.224 54.840 0.063 0.000 0.813 42 L CB 1.408 43.489 42.059 0.036 0.000 1.157 42 L HN 0.228 nan 8.230 nan 0.000 0.436 43 L N 5.333 126.607 121.223 0.085 0.000 2.574 43 L HA 0.345 4.685 4.340 -0.001 0.000 0.258 43 L C -0.534 176.355 176.870 0.031 0.000 1.520 43 L CA 0.061 54.937 54.840 0.059 0.000 0.775 43 L CB 0.723 42.819 42.059 0.060 0.000 1.028 43 L HN 0.337 nan 8.230 nan 0.000 0.516 44 L N 1.241 122.479 121.223 0.026 0.000 2.358 44 L HA 0.684 5.024 4.340 -0.001 0.000 0.268 44 L C -1.952 174.924 176.870 0.010 0.000 1.032 44 L CA -2.018 52.832 54.840 0.017 0.000 0.805 44 L CB 0.304 42.373 42.059 0.017 0.000 1.253 44 L HN 0.142 nan 8.230 nan 0.000 0.452 45 P HA 0.238 nan 4.420 nan 0.000 0.276 45 P C -0.321 176.981 177.300 0.004 0.000 1.235 45 P CA -0.479 62.623 63.100 0.004 0.000 0.772 45 P CB 0.697 32.398 31.700 0.003 0.000 0.871 46 R N 1.332 121.834 120.500 0.003 0.000 2.811 46 R HA 0.273 4.612 4.340 -0.001 0.000 0.265 46 R C 1.523 177.823 176.300 0.001 0.000 1.026 46 R CA 1.350 57.452 56.100 0.003 0.000 1.142 46 R CB -0.462 29.839 30.300 0.002 0.000 1.027 46 R HN 0.854 nan 8.270 nan 0.000 0.465 47 G N 0.469 109.269 108.800 0.000 0.000 2.213 47 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.236 47 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.236 47 G C 0.062 174.961 174.900 -0.002 0.000 0.991 47 G CA -0.362 44.737 45.100 -0.002 0.000 0.629 47 G HN 0.354 nan 8.290 nan 0.000 0.517 48 L N 0.318 121.541 121.223 -0.001 0.000 2.399 48 L HA 0.756 5.096 4.340 -0.001 0.000 0.266 48 L C 0.222 177.089 176.870 -0.005 0.000 1.114 48 L CA -0.983 53.856 54.840 -0.002 0.000 0.804 48 L CB 1.481 43.541 42.059 0.002 0.000 1.146 48 L HN 0.173 nan 8.230 nan 0.000 0.451 49 L N 3.408 124.626 121.223 -0.010 0.000 2.345 49 L HA 0.411 4.750 4.340 -0.001 0.000 0.274 49 L C -0.660 176.200 176.870 -0.016 0.000 0.999 49 L CA -0.095 54.735 54.840 -0.017 0.000 0.849 49 L CB 1.034 43.076 42.059 -0.028 0.000 1.220 49 L HN 0.383 nan 8.230 nan 0.000 0.422 50 L N 5.697 126.913 121.223 -0.012 0.000 2.418 50 L HA 0.355 4.695 4.340 -0.001 0.000 0.274 50 L C 0.261 177.120 176.870 -0.018 0.000 1.135 50 L CA -0.167 54.668 54.840 -0.008 0.000 0.870 50 L CB 0.005 42.064 42.059 -0.000 0.000 1.154 50 L HN 0.573 nan 8.230 nan 0.000 0.462 51 R N 2.193 122.683 120.500 -0.016 0.000 2.668 51 R HA 0.384 4.723 4.340 -0.001 0.000 0.279 51 R C 0.062 176.354 176.300 -0.013 0.000 0.976 51 R CA -0.800 55.286 56.100 -0.023 0.000 0.978 51 R CB 1.670 31.955 30.300 -0.025 0.000 1.133 51 R HN 0.703 nan 8.270 nan 0.000 0.484 52 G N -0.281 108.509 108.800 -0.016 0.000 2.254 52 G HA2 0.310 4.270 3.960 -0.001 0.000 0.253 52 G HA3 0.310 4.270 3.960 -0.001 0.000 0.253 52 G C 0.856 175.753 174.900 -0.004 0.000 1.246 52 G CA 0.802 45.897 45.100 -0.007 0.000 0.946 52 G HN 0.719 nan 8.290 nan 0.000 0.474 53 G N 2.339 111.140 108.800 0.002 0.000 2.352 53 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.204 53 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.204 53 G C 0.201 175.107 174.900 0.010 0.000 1.004 53 G CA 0.087 45.189 45.100 0.004 0.000 0.648 53 G HN 0.719 nan 8.290 nan 0.000 0.491 54 D N 0.590 120.996 120.400 0.011 0.000 2.400 54 D HA 0.457 5.097 4.640 -0.001 0.000 0.238 54 D C 0.289 176.609 176.300 0.033 0.000 1.157 54 D CA 0.407 54.419 54.000 0.019 0.000 0.889 54 D CB 1.901 42.711 40.800 0.015 0.000 1.199 54 D HN 0.211 nan 8.370 nan 0.000 0.436 55 V N 2.765 122.708 119.914 0.049 0.000 2.487 55 V HA 0.348 4.467 4.120 -0.001 0.000 0.298 55 V C 0.148 176.300 176.094 0.096 0.000 1.028 55 V CA -0.721 61.628 62.300 0.082 0.000 0.860 55 V CB 1.496 33.382 31.823 0.104 0.000 0.991 55 V HN 0.282 nan 8.190 nan 0.000 0.427 56 L N 4.424 125.697 121.223 0.085 0.000 2.331 56 L HA 0.868 5.207 4.340 -0.001 0.000 0.275 56 L C 0.125 177.010 176.870 0.024 0.000 1.022 56 L CA -0.209 54.663 54.840 0.053 0.000 0.812 56 L CB 2.133 44.207 42.059 0.025 0.000 1.257 56 L HN 0.805 nan 8.230 nan 0.000 0.435 57 S N -0.480 115.200 115.700 -0.033 0.000 2.588 57 S HA 0.556 5.025 4.470 -0.001 0.000 0.275 57 S C -0.718 173.794 174.600 -0.146 0.000 1.130 57 S CA -1.069 57.005 58.200 -0.209 0.000 0.855 57 S CB 1.932 64.921 63.200 -0.352 0.000 1.116 57 S HN 0.677 nan 8.310 nan 0.000 0.472 58 N N 1.333 119.918 118.700 -0.191 0.000 2.318 58 N HA 0.318 5.058 4.740 -0.001 0.000 0.283 58 N C 0.745 176.209 175.510 -0.077 0.000 1.306 58 N CA -0.177 52.816 53.050 -0.094 0.000 0.941 58 N CB -0.375 38.065 38.487 -0.077 0.000 1.059 58 N HN 0.701 nan 8.380 nan 0.000 0.496 59 E N -0.977 119.193 120.200 -0.049 0.000 2.127 59 E HA -0.033 4.317 4.350 -0.001 0.000 0.191 59 E C 1.548 178.128 176.600 -0.033 0.000 0.964 59 E CA 0.675 57.056 56.400 -0.032 0.000 0.832 59 E CB -0.196 29.491 29.700 -0.022 0.000 0.790 59 E HN 0.737 nan 8.360 nan 0.000 0.465 60 E N -0.590 119.584 120.200 -0.042 0.000 2.204 60 E HA -0.076 4.274 4.350 -0.001 0.000 0.195 60 E C 0.838 177.417 176.600 -0.036 0.000 0.990 60 E CA 0.713 57.094 56.400 -0.032 0.000 0.821 60 E CB -0.305 29.377 29.700 -0.030 0.000 0.750 60 E HN 0.188 nan 8.360 nan 0.000 0.477 61 G N 1.341 110.078 108.800 -0.105 0.000 2.289 61 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.280 61 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.280 61 G C 0.556 175.398 174.900 -0.096 0.000 1.089 61 G CA 0.689 45.716 45.100 -0.122 0.000 0.939 61 G HN 0.511 nan 8.290 nan 0.000 0.499 62 T N -4.032 110.371 114.554 -0.252 0.000 2.986 62 T HA 0.492 4.841 4.350 -0.001 0.000 0.264 62 T C 0.358 174.954 174.700 -0.173 0.000 0.964 62 T CA 0.776 62.830 62.100 -0.077 0.000 0.895 62 T CB 1.044 69.894 68.868 -0.031 0.000 1.163 62 T HN 0.442 nan 8.240 nan 0.000 0.517 63 E N 0.444 120.336 120.200 -0.513 0.000 2.199 63 E HA 0.618 4.967 4.350 -0.001 0.000 0.265 63 E C -1.941 174.212 176.600 -0.744 0.000 0.882 63 E CA -0.859 55.312 56.400 -0.381 0.000 0.759 63 E CB 1.100 30.673 29.700 -0.211 0.000 1.148 63 E HN 0.308 nan 8.360 nan 0.000 0.412 64 F N 3.303 123.255 119.950 0.005 0.000 2.539 64 F HA 0.440 4.967 4.527 0.000 0.000 0.328 64 F C -0.759 175.043 175.800 0.002 0.000 1.148 64 F CA -0.995 57.008 58.000 0.004 0.000 0.940 64 F CB 1.674 40.676 39.000 0.004 0.000 1.194 64 F HN 0.126 nan 8.300 nan 0.000 0.438 65 V N 3.334 123.315 119.914 0.111 0.000 2.384 65 V HA 0.350 4.470 4.120 -0.001 0.000 0.287 65 V C -0.249 175.885 176.094 0.067 0.000 1.020 65 V CA -0.818 61.522 62.300 0.067 0.000 0.850 65 V CB 1.493 33.328 31.823 0.020 0.000 0.987 65 V HN 0.765 nan 8.190 nan 0.000 0.436 66 Q N 3.628 123.462 119.800 0.057 0.000 2.267 66 Q HA 0.509 4.849 4.340 -0.001 0.000 0.255 66 Q C -1.080 174.936 176.000 0.027 0.000 0.923 66 Q CA -0.441 55.387 55.803 0.042 0.000 0.925 66 Q CB 1.735 30.494 28.738 0.035 0.000 1.195 66 Q HN 0.614 nan 8.270 nan 0.000 0.417 67 V N 5.562 125.490 119.914 0.022 0.000 2.465 67 V HA 0.331 4.450 4.120 -0.001 0.000 0.279 67 V C 0.001 176.101 176.094 0.010 0.000 1.045 67 V CA -0.471 61.838 62.300 0.015 0.000 0.938 67 V CB 1.175 33.005 31.823 0.012 0.000 0.986 67 V HN 0.690 nan 8.190 nan 0.000 0.467 68 I N 3.381 123.956 120.570 0.009 0.000 2.545 68 I HA 0.536 4.706 4.170 -0.001 0.000 0.292 68 I C 0.422 176.544 176.117 0.008 0.000 1.040 68 I CA -0.755 60.550 61.300 0.007 0.000 1.068 68 I CB 1.742 39.747 38.000 0.008 0.000 1.251 68 I HN 0.684 nan 8.210 nan 0.000 0.424 69 A N 4.942 127.766 122.820 0.006 0.000 2.454 69 A HA 0.652 4.972 4.320 -0.001 0.000 0.260 69 A C 0.468 178.064 177.584 0.020 0.000 1.106 69 A CA -0.210 51.833 52.037 0.010 0.000 0.780 69 A CB 0.140 19.142 19.000 0.003 0.000 1.044 69 A HN 0.870 nan 8.150 nan 0.000 0.498 70 A N 2.971 125.809 122.820 0.030 0.000 2.304 70 A HA 0.504 4.824 4.320 -0.001 0.000 0.271 70 A C -0.041 177.565 177.584 0.036 0.000 1.091 70 A CA -0.597 51.459 52.037 0.031 0.000 0.812 70 A CB 0.148 19.169 19.000 0.036 0.000 1.056 70 A HN 0.798 nan 8.150 nan 0.000 0.489 71 D N 1.351 121.763 120.400 0.019 0.000 2.424 71 D HA 0.334 4.974 4.640 -0.001 0.000 0.244 71 D C 0.061 176.368 176.300 0.012 0.000 1.134 71 D CA 0.880 54.881 54.000 0.002 0.000 0.881 71 D CB 0.678 41.469 40.800 -0.015 0.000 1.191 71 D HN 0.553 nan 8.370 nan 0.000 0.445 72 E N 0.770 120.965 120.200 -0.008 0.000 2.416 72 E HA 0.240 4.589 4.350 -0.001 0.000 0.273 72 E C -0.734 175.813 176.600 -0.090 0.000 0.935 72 E CA -0.842 55.566 56.400 0.013 0.000 0.784 72 E CB 1.694 31.453 29.700 0.098 0.000 1.301 72 E HN 0.238 nan 8.360 nan 0.000 0.454 73 E N 1.387 121.570 120.200 -0.028 0.000 2.265 73 E HA 0.208 4.558 4.350 -0.001 0.000 0.272 73 E C -0.539 175.946 176.600 -0.191 0.000 1.067 73 E CA -0.171 56.167 56.400 -0.104 0.000 0.900 73 E CB 0.735 30.552 29.700 0.195 0.000 1.017 73 E HN 0.250 nan 8.360 nan 0.000 0.431 74 V N -0.152 119.450 119.914 -0.520 0.000 3.007 74 V HA 0.533 4.653 4.120 -0.001 0.000 0.311 74 V C -0.266 175.499 176.094 -0.548 0.000 1.120 74 V CA -1.056 60.943 62.300 -0.502 0.000 0.980 74 V CB 2.279 33.760 31.823 -0.571 0.000 1.033 74 V HN 0.415 nan 8.190 nan 0.000 0.429 75 S N 1.675 117.041 115.700 -0.555 0.000 2.499 75 S HA 0.677 5.147 4.470 -0.001 0.000 0.279 75 S C -0.279 173.982 174.600 -0.566 0.000 1.219 75 S CA -0.447 57.451 58.200 -0.504 0.000 1.062 75 S CB 1.321 64.076 63.200 -0.741 0.000 0.978 75 S HN 0.772 nan 8.310 nan 0.000 0.489 76 V N 4.570 124.290 119.914 -0.322 0.000 2.370 76 V HA 0.386 4.506 4.120 -0.001 0.000 0.283 76 V C -0.374 175.652 176.094 -0.113 0.000 1.023 76 V CA -0.597 61.571 62.300 -0.220 0.000 0.857 76 V CB 1.450 33.168 31.823 -0.176 0.000 0.985 76 V HN 0.652 nan 8.190 nan 0.000 0.443 77 V N 6.553 126.430 119.914 -0.062 0.000 2.326 77 V HA 0.510 4.630 4.120 -0.001 0.000 0.281 77 V C 0.109 176.214 176.094 0.018 0.000 1.015 77 V CA -0.673 61.635 62.300 0.013 0.000 0.823 77 V CB 1.206 33.081 31.823 0.086 0.000 1.009 77 V HN 0.807 nan 8.190 nan 0.000 0.436 78 R N 2.837 123.346 120.500 0.015 0.000 2.514 78 R HA 0.826 5.166 4.340 -0.001 0.000 0.301 78 R C -1.071 175.247 176.300 0.029 0.000 0.962 78 R CA -0.440 55.670 56.100 0.018 0.000 0.882 78 R CB 1.992 32.296 30.300 0.007 0.000 1.143 78 R HN 0.666 nan 8.270 nan 0.000 0.452 79 C N 2.599 121.919 119.300 0.034 0.000 3.094 79 C HA 0.121 4.581 4.460 -0.001 0.000 0.414 79 C C 0.660 175.675 174.990 0.041 0.000 0.993 79 C CA -0.703 58.338 59.018 0.039 0.000 1.217 79 C CB 0.954 28.722 27.740 0.047 0.000 1.603 79 C HN 0.928 nan 8.230 nan 0.000 0.564 80 D N 1.585 122.009 120.400 0.039 0.000 2.119 80 D HA -0.106 4.533 4.640 -0.001 0.000 0.199 80 D C 0.546 176.877 176.300 0.053 0.000 0.987 80 D CA 1.767 55.791 54.000 0.040 0.000 0.858 80 D CB -0.404 40.418 40.800 0.036 0.000 1.008 80 D HN 0.871 nan 8.370 nan 0.000 0.450 81 D N 1.535 121.972 120.400 0.062 0.000 2.899 81 D HA -0.091 4.549 4.640 -0.001 0.000 0.254 81 D C -1.730 174.631 176.300 0.101 0.000 1.320 81 D CA -0.560 53.493 54.000 0.089 0.000 0.929 81 D CB 0.934 41.796 40.800 0.104 0.000 1.148 81 D HN -0.059 nan 8.370 nan 0.000 0.571 82 P HA -0.085 nan 4.420 nan 0.000 0.215 82 P C 0.757 178.145 177.300 0.147 0.000 1.157 82 P CA 0.494 63.659 63.100 0.108 0.000 0.868 82 P CB -0.069 31.689 31.700 0.098 0.000 0.788 86 A N 0.863 123.690 122.820 0.011 0.000 1.933 86 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 86 A C 1.976 179.574 177.584 0.022 0.000 1.175 86 A CA 1.956 54.013 52.037 0.033 0.000 0.628 86 A CB -0.272 18.765 19.000 0.061 0.000 0.814 86 A HN 0.374 nan 8.150 nan 0.000 0.444 87 K N -0.415 119.932 120.400 -0.087 0.000 2.148 87 K HA 0.009 4.328 4.320 -0.001 0.000 0.204 87 K C 2.226 178.898 176.600 0.120 0.000 1.050 87 K CA 0.966 57.227 56.287 -0.043 0.000 0.942 87 K CB -0.238 32.114 32.500 -0.247 0.000 0.724 87 K HN 0.453 nan 8.250 nan 0.000 0.446 88 A N 0.848 123.731 122.820 0.106 0.000 1.897 88 A HA -0.125 4.194 4.320 -0.001 0.000 0.215 88 A C 2.352 179.982 177.584 0.077 0.000 1.181 88 A CA 1.039 53.154 52.037 0.130 0.000 0.620 88 A CB -0.829 18.233 19.000 0.104 0.000 0.821 88 A HN 0.360 nan 8.150 nan 0.000 0.443 89 C N -2.004 117.346 119.300 0.084 0.000 2.413 89 C HA -0.129 4.331 4.460 -0.001 0.000 0.276 89 C C 2.501 177.546 174.990 0.092 0.000 1.248 89 C CA 1.193 60.258 59.018 0.078 0.000 1.742 89 C CB -1.487 26.308 27.740 0.091 0.000 2.017 89 C HN 0.730 nan 8.230 nan 0.000 0.481 90 Y N 2.108 122.414 120.300 0.010 0.000 2.181 90 Y HA -0.083 4.466 4.550 -0.001 0.000 0.288 90 Y C 2.420 178.320 175.900 0.000 0.000 1.146 90 Y CA 1.429 59.533 58.100 0.006 0.000 1.164 90 Y CB -0.720 37.742 38.460 0.004 0.000 0.982 90 Y HN 0.231 nan 8.280 nan 0.000 0.515 91 A N 0.002 122.776 122.820 -0.076 0.000 1.930 91 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 91 A C 2.244 179.708 177.584 -0.200 0.000 1.175 91 A CA 1.704 53.653 52.037 -0.146 0.000 0.627 91 A CB -1.001 18.057 19.000 0.096 0.000 0.815 91 A HN 0.538 nan 8.150 nan 0.000 0.443 92 L N -0.998 120.134 121.223 -0.153 0.000 2.179 92 L HA 0.004 4.344 4.340 -0.001 0.000 0.208 92 L C 2.776 179.552 176.870 -0.156 0.000 1.096 92 L CA 0.785 55.517 54.840 -0.180 0.000 0.779 92 L CB -0.625 41.330 42.059 -0.174 0.000 0.922 92 L HN 0.455 nan 8.230 nan 0.000 0.443 93 G N -0.253 108.466 108.800 -0.135 0.000 2.418 93 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.217 93 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.217 93 G C 1.329 176.089 174.900 -0.233 0.000 1.158 93 G CA 0.919 45.959 45.100 -0.101 0.000 0.771 93 G HN 0.404 nan 8.290 nan 0.000 0.545 94 N N -0.063 118.416 118.700 -0.370 0.000 2.137 94 N HA -0.081 4.658 4.740 -0.001 0.000 0.190 94 N C 1.792 177.016 175.510 -0.476 0.000 1.017 94 N CA 0.420 53.203 53.050 -0.445 0.000 0.859 94 N CB -0.031 38.162 38.487 -0.490 0.000 1.002 94 N HN 0.184 nan 8.380 nan 0.000 0.428 95 R N -0.101 120.185 120.500 -0.356 0.000 2.480 95 R HA 0.086 4.426 4.340 -0.001 0.000 0.277 95 R C -0.456 175.733 176.300 -0.185 0.000 1.008 95 R CA -0.145 55.783 56.100 -0.287 0.000 1.090 95 R CB 0.139 30.323 30.300 -0.194 0.000 1.234 95 R HN 0.295 nan 8.270 nan 0.000 0.549 96 H N -1.314 117.716 119.070 -0.067 0.000 2.690 96 H HA -0.138 4.418 4.556 -0.001 0.000 0.309 96 H C -0.460 174.859 175.328 -0.016 0.000 1.138 96 H CA 0.524 56.551 56.048 -0.034 0.000 1.142 96 H CB -2.104 27.646 29.762 -0.020 0.000 1.410 96 H HN -0.015 nan 8.280 nan 0.000 0.409 97 V N 1.735 121.675 119.914 0.043 0.000 2.427 97 V HA 0.131 4.251 4.120 -0.001 0.000 0.268 97 V C -1.480 174.673 176.094 0.099 0.000 1.046 97 V CA -1.183 61.136 62.300 0.031 0.000 0.970 97 V CB 1.137 32.885 31.823 -0.125 0.000 1.001 97 V HN 0.068 nan 8.190 nan 0.000 0.476 98 P HA 0.227 nan 4.420 nan 0.000 0.263 98 P C -0.798 176.696 177.300 0.323 0.000 1.195 98 P CA 0.008 63.235 63.100 0.212 0.000 0.762 98 P CB 0.533 32.387 31.700 0.258 0.000 0.799 99 L N 2.809 124.172 121.223 0.233 0.000 2.401 99 L HA 0.437 4.776 4.340 -0.001 0.000 0.266 99 L C -0.681 176.329 176.870 0.233 0.000 0.991 99 L CA -0.614 54.396 54.840 0.284 0.000 0.818 99 L CB 2.283 44.440 42.059 0.164 0.000 1.321 99 L HN 0.232 nan 8.230 nan 0.000 0.413 100 Q N 3.931 123.933 119.800 0.336 0.000 2.290 100 Q HA 0.635 4.975 4.340 -0.001 0.000 0.259 100 Q C -1.257 174.826 176.000 0.139 0.000 0.941 100 Q CA -0.393 55.529 55.803 0.198 0.000 0.912 100 Q CB 1.183 30.088 28.738 0.277 0.000 1.244 100 Q HN 0.723 nan 8.270 nan 0.000 0.441 104 G N 1.200 110.022 108.800 0.036 0.000 2.205 104 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.261 104 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.261 104 G C -0.048 174.870 174.900 0.030 0.000 0.980 104 G CA 0.750 45.869 45.100 0.032 0.000 0.632 104 G HN 0.991 nan 8.290 nan 0.000 0.533 105 E N -0.382 119.837 120.200 0.032 0.000 2.335 105 E HA 0.623 4.972 4.350 -0.001 0.000 0.280 105 E C -0.750 175.876 176.600 0.043 0.000 0.918 105 E CA -0.892 55.525 56.400 0.028 0.000 0.765 105 E CB 1.273 30.979 29.700 0.010 0.000 1.218 105 E HN 0.270 nan 8.360 nan 0.000 0.425 106 L N 3.100 124.354 121.223 0.051 0.000 2.341 106 L HA 0.732 5.072 4.340 -0.001 0.000 0.267 106 L C -0.198 176.702 176.870 0.052 0.000 1.009 106 L CA -1.029 53.864 54.840 0.088 0.000 0.819 106 L CB 2.108 44.247 42.059 0.133 0.000 1.323 106 L HN 0.473 nan 8.230 nan 0.000 0.425 107 R N 1.475 122.023 120.500 0.079 0.000 2.651 107 R HA 0.649 4.988 4.340 -0.001 0.000 0.278 107 R C -1.858 174.388 176.300 -0.090 0.000 1.010 107 R CA -0.860 55.180 56.100 -0.100 0.000 0.896 107 R CB 2.599 32.843 30.300 -0.094 0.000 1.211 107 R HN 0.607 nan 8.270 nan 0.000 0.456 108 Y N -2.373 117.694 120.300 -0.388 0.000 2.638 108 Y HA 0.396 4.946 4.550 -0.001 0.000 0.335 108 Y C -0.569 174.998 175.900 -0.555 0.000 1.155 108 Y CA -1.506 56.283 58.100 -0.519 0.000 1.046 108 Y CB 0.699 39.076 38.460 -0.139 0.000 1.303 108 Y HN 0.392 nan 8.280 nan 0.000 0.460 109 H N 1.558 120.451 119.070 -0.294 0.000 3.140 109 H HA -0.051 4.504 4.556 -0.001 0.000 0.316 109 H C -0.215 175.107 175.328 -0.009 0.000 0.986 109 H CA 1.068 57.018 56.048 -0.162 0.000 1.397 109 H CB 0.216 29.985 29.762 0.011 0.000 1.377 109 H HN 0.804 nan 8.280 nan 0.000 0.585 110 H N 2.978 122.047 119.070 -0.001 0.000 3.184 110 H HA -0.022 4.534 4.556 -0.001 0.000 0.274 110 H C -0.401 174.970 175.328 0.071 0.000 0.962 110 H CA 0.572 56.621 56.048 0.002 0.000 1.441 110 H CB 0.031 29.884 29.762 0.151 0.000 1.518 110 H HN 0.503 nan 8.280 nan 0.000 0.539 111 D N 3.917 124.196 120.400 -0.202 0.000 2.686 111 D HA 0.079 4.719 4.640 -0.001 0.000 0.249 111 D C 0.554 176.718 176.300 -0.227 0.000 1.260 111 D CA -0.472 53.431 54.000 -0.161 0.000 0.910 111 D CB 0.645 41.479 40.800 0.057 0.000 1.323 111 D HN 0.721 nan 8.370 nan 0.000 0.561 112 H N 2.122 121.056 119.070 -0.227 0.000 2.321 112 H HA -0.086 4.469 4.556 -0.001 0.000 0.300 112 H C 1.873 177.160 175.328 -0.069 0.000 1.087 112 H CA 1.362 57.329 56.048 -0.136 0.000 1.319 112 H CB 0.392 30.083 29.762 -0.120 0.000 1.379 112 H HN 0.242 nan 8.280 nan 0.000 0.501 113 V N 1.491 121.438 119.914 0.054 0.000 2.324 113 V HA -0.267 3.853 4.120 -0.001 0.000 0.250 113 V C 2.802 178.872 176.094 -0.039 0.000 1.060 113 V CA 1.630 63.931 62.300 0.002 0.000 1.042 113 V CB -0.694 31.119 31.823 -0.016 0.000 0.650 113 V HN 0.261 nan 8.190 nan 0.000 0.450 114 L N -0.438 120.755 121.223 -0.050 0.000 2.217 114 L HA -0.099 4.240 4.340 -0.001 0.000 0.211 114 L C 2.246 179.085 176.870 -0.051 0.000 1.107 114 L CA 1.063 55.840 54.840 -0.105 0.000 0.783 114 L CB -0.630 41.325 42.059 -0.173 0.000 0.919 114 L HN 0.317 nan 8.230 nan 0.000 0.442 115 D N -0.252 120.156 120.400 0.015 0.000 2.144 115 D HA -0.077 4.563 4.640 -0.001 0.000 0.200 115 D C 0.758 177.057 176.300 -0.001 0.000 0.978 115 D CA 0.833 54.853 54.000 0.034 0.000 0.833 115 D CB -0.092 40.698 40.800 -0.017 0.000 0.961 115 D HN 0.266 nan 8.370 nan 0.000 0.470 119 R N 0.960 121.420 120.500 -0.067 0.000 2.148 119 R HA -0.074 4.265 4.340 -0.001 0.000 0.227 119 R C 1.590 177.918 176.300 0.046 0.000 1.103 119 R CA 1.271 57.377 56.100 0.010 0.000 0.983 119 R CB -0.046 30.264 30.300 0.016 0.000 0.874 119 R HN 0.471 nan 8.270 nan 0.000 0.451 120 Q N -0.619 119.198 119.800 0.029 0.000 2.435 120 Q HA -0.012 4.328 4.340 -0.001 0.000 0.207 120 Q C 1.118 177.302 176.000 0.308 0.000 0.956 120 Q CA 0.724 56.599 55.803 0.121 0.000 0.917 120 Q CB 0.228 29.024 28.738 0.097 0.000 0.997 120 Q HN 0.423 nan 8.270 nan 0.000 0.497 121 F N -0.431 119.520 119.950 0.001 0.000 2.797 121 F HA 0.149 4.676 4.527 -0.001 0.000 0.302 121 F C 1.276 177.075 175.800 -0.003 0.000 1.130 121 F CA -0.027 57.968 58.000 -0.007 0.000 1.387 121 F CB 0.665 39.655 39.000 -0.018 0.000 1.107 121 F HN 0.205 nan 8.300 nan 0.000 0.577 122 G N 1.549 110.463 108.800 0.190 0.000 2.136 122 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.242 122 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.242 122 G C -0.013 174.945 174.900 0.096 0.000 0.989 122 G CA -0.320 44.846 45.100 0.111 0.000 0.682 122 G HN 0.242 nan 8.290 nan 0.000 0.522 123 L N 0.702 121.990 121.223 0.108 0.000 2.375 123 L HA 0.545 4.885 4.340 -0.001 0.000 0.271 123 L C 0.631 177.537 176.870 0.059 0.000 1.107 123 L CA -0.481 54.409 54.840 0.083 0.000 0.806 123 L CB 1.434 43.547 42.059 0.091 0.000 1.146 123 L HN 0.063 nan 8.230 nan 0.000 0.447 124 T N 2.391 116.975 114.554 0.050 0.000 2.738 124 T HA 0.353 4.702 4.350 -0.001 0.000 0.298 124 T C -0.158 174.563 174.700 0.036 0.000 0.962 124 T CA -0.322 61.802 62.100 0.040 0.000 0.972 124 T CB 0.772 69.660 68.868 0.033 0.000 0.928 124 T HN 0.188 nan 8.240 nan 0.000 0.474 125 V N 5.414 125.350 119.914 0.037 0.000 2.370 125 V HA 0.503 4.622 4.120 -0.001 0.000 0.279 125 V C 0.878 176.988 176.094 0.027 0.000 1.029 125 V CA -0.688 61.630 62.300 0.031 0.000 0.870 125 V CB 1.169 33.022 31.823 0.051 0.000 0.984 125 V HN 1.051 nan 8.190 nan 0.000 0.451 126 T N 1.963 116.519 114.554 0.004 0.000 2.797 126 T HA 0.786 5.136 4.350 -0.001 0.000 0.267 126 T C -0.792 173.926 174.700 0.031 0.000 0.986 126 T CA -0.620 61.493 62.100 0.022 0.000 0.999 126 T CB 1.810 70.680 68.868 0.004 0.000 1.508 126 T HN 0.355 nan 8.240 nan 0.000 0.595 127 F N -0.794 119.063 119.950 -0.154 0.000 2.599 127 F HA 0.741 5.267 4.527 -0.000 0.000 0.311 127 F C -0.248 175.435 175.800 -0.195 0.000 1.076 127 F CA -0.029 57.823 58.000 -0.247 0.000 0.937 127 F CB 1.865 40.659 39.000 -0.344 0.000 1.282 127 F HN 1.104 nan 8.300 nan 0.000 0.460 128 G N 2.725 110.747 108.800 -1.296 0.000 2.523 128 G HA2 0.380 4.340 3.960 -0.001 0.000 0.291 128 G HA3 0.380 4.340 3.960 -0.001 0.000 0.291 128 G C -2.403 171.965 174.900 -0.888 0.000 1.450 128 G CA -0.834 43.783 45.100 -0.805 0.000 0.790 128 G HN 0.471 nan 8.290 nan 0.000 0.496 129 Q N 0.679 120.221 119.800 -0.429 0.000 2.425 129 Q HA 0.586 4.925 4.340 -0.001 0.000 0.254 129 Q C -0.654 175.238 176.000 -0.180 0.000 1.032 129 Q CA -0.102 55.541 55.803 -0.267 0.000 0.798 129 Q CB 1.674 30.344 28.738 -0.113 0.000 1.210 129 Q HN 0.459 nan 8.270 nan 0.000 0.491 130 L N 2.199 123.317 121.223 -0.175 0.000 2.403 130 L HA 0.582 4.922 4.340 -0.001 0.000 0.253 130 L C -2.478 174.369 176.870 -0.039 0.000 1.045 130 L CA -2.512 52.267 54.840 -0.103 0.000 0.845 130 L CB 2.450 44.435 42.059 -0.123 0.000 1.447 130 L HN 0.245 nan 8.230 nan 0.000 0.411 131 P HA 0.063 nan 4.420 nan 0.000 0.268 131 P C -1.329 176.047 177.300 0.126 0.000 1.205 131 P CA 0.214 63.342 63.100 0.046 0.000 0.771 131 P CB 0.261 31.974 31.700 0.023 0.000 0.858 132 F N 3.362 123.271 119.950 -0.067 0.000 2.500 132 F HA 0.311 4.838 4.527 -0.000 0.000 0.349 132 F C -0.459 175.303 175.800 -0.064 0.000 1.127 132 F CA -0.853 57.094 58.000 -0.088 0.000 0.998 132 F CB 1.094 40.010 39.000 -0.140 0.000 1.237 132 F HN 0.150 nan 8.300 nan 0.000 0.439 133 E N 8.137 128.200 120.200 -0.227 0.000 2.546 133 E HA 0.261 4.611 4.350 -0.001 0.000 0.227 133 E C -2.671 173.704 176.600 -0.376 0.000 1.009 133 E CA -1.722 54.490 56.400 -0.312 0.000 0.813 133 E CB 1.113 30.740 29.700 -0.122 0.000 1.269 133 E HN 0.374 nan 8.360 nan 0.000 0.432 134 P HA 0.093 nan 4.420 nan 0.000 0.274 134 P C 0.171 177.359 177.300 -0.187 0.000 1.246 134 P CA -0.411 62.451 63.100 -0.396 0.000 0.795 134 P CB 1.358 32.725 31.700 -0.555 0.000 1.006 135 E N 0.192 120.347 120.200 -0.076 0.000 2.436 135 E HA 0.104 4.453 4.350 -0.001 0.000 0.262 135 E C 0.302 176.873 176.600 -0.048 0.000 1.063 135 E CA 0.118 56.493 56.400 -0.041 0.000 0.944 135 E CB 0.229 29.929 29.700 0.000 0.000 0.950 135 E HN 0.440 nan 8.360 nan 0.000 0.444 136 A N 2.084 124.882 122.820 -0.036 0.000 3.063 136 A HA 0.398 4.717 4.320 -0.001 0.000 0.263 136 A C 0.920 178.495 177.584 -0.016 0.000 1.736 136 A CA 0.475 52.493 52.037 -0.032 0.000 1.408 136 A CB -0.704 18.279 19.000 -0.028 0.000 1.108 136 A HN 0.545 nan 8.150 nan 0.000 0.621 137 G N -0.976 107.818 108.800 -0.011 0.000 4.250 137 G HA2 0.502 4.462 3.960 -0.001 0.000 0.242 137 G HA3 0.502 4.462 3.960 -0.001 0.000 0.242 137 G C 0.175 175.076 174.900 0.003 0.000 1.075 137 G CA 0.774 45.875 45.100 0.001 0.000 0.846 137 G HN 1.028 nan 8.290 nan 0.000 0.445 138 A N 0.000 122.820 122.820 -0.000 0.000 2.254 138 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 138 A CA 0.000 52.044 52.037 0.011 0.000 0.836 138 A CB 0.000 19.029 19.000 0.049 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486