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 1i8l_1_D DATA FIRST_RESID 3 DATA SEQUENCE MHVAQPAVVL ASSRGIASFV cEYASPGKAT EVRVTVLRQA DSQVTEVcAA DATA SEQUENCE TYMMGNELTF LDDSIcTGTS SGNQVNLTIQ GLRAMDTGLY IcKVELMYPP DATA SEQUENCE PYYLGIGNGA QIYVIDPE 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.370 176.300 0.116 0.000 1.140 3 M CA 0.000 55.361 55.300 0.102 0.000 0.988 3 M CB 0.000 32.626 32.600 0.043 0.000 1.302 4 H N 0.418 119.507 119.070 0.032 0.000 2.562 4 H HA 0.754 5.310 4.556 -0.000 0.000 0.314 4 H C -1.897 173.470 175.328 0.064 0.000 1.079 4 H CA -0.090 55.980 56.048 0.038 0.000 1.349 4 H CB 1.240 31.014 29.762 0.020 0.000 1.432 4 H HN 0.541 nan 8.280 nan 0.000 0.479 5 V N 4.775 124.361 119.914 -0.546 0.000 2.444 5 V HA 0.616 4.736 4.120 -0.000 0.000 0.294 5 V C -0.177 175.635 176.094 -0.470 0.000 1.022 5 V CA -0.536 61.556 62.300 -0.347 0.000 0.850 5 V CB 1.207 32.973 31.823 -0.094 0.000 0.992 5 V HN 1.024 nan 8.190 nan 0.000 0.426 6 A N 5.331 127.979 122.820 -0.287 0.000 2.317 6 A HA 0.903 5.223 4.320 -0.000 0.000 0.327 6 A C -0.432 177.160 177.584 0.012 0.000 1.178 6 A CA -0.534 51.437 52.037 -0.111 0.000 0.817 6 A CB 1.179 20.182 19.000 0.005 0.000 1.189 6 A HN 0.963 nan 8.150 nan 0.000 0.489 7 Q N 1.661 121.483 119.800 0.037 0.000 2.352 7 Q HA 0.544 4.884 4.340 -0.000 0.000 0.270 7 Q C -3.000 173.020 176.000 0.033 0.000 1.006 7 Q CA -1.838 54.016 55.803 0.085 0.000 0.880 7 Q CB 0.975 29.784 28.738 0.118 0.000 1.392 7 Q HN 0.368 nan 8.270 nan 0.000 0.401 8 P HA -0.037 nan 4.420 nan 0.000 0.261 8 P C 0.055 177.317 177.300 -0.063 0.000 1.173 8 P CA 0.658 63.760 63.100 0.004 0.000 0.760 8 P CB 0.774 32.495 31.700 0.034 0.000 0.783 9 A N 3.246 126.046 122.820 -0.033 0.000 1.969 9 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 9 A C 0.669 178.222 177.584 -0.053 0.000 1.169 9 A CA 1.323 53.336 52.037 -0.039 0.000 0.635 9 A CB -0.031 18.967 19.000 -0.004 0.000 0.810 9 A HN 0.419 nan 8.150 nan 0.000 0.445 10 V N -0.656 119.238 119.914 -0.034 0.000 2.777 10 V HA 0.502 4.622 4.120 -0.000 0.000 0.306 10 V C -1.280 174.809 176.094 -0.008 0.000 1.112 10 V CA -0.590 61.706 62.300 -0.007 0.000 0.917 10 V CB 1.927 33.810 31.823 0.099 0.000 1.018 10 V HN -0.031 nan 8.190 nan 0.000 0.426 11 V N 4.367 124.262 119.914 -0.032 0.000 2.612 11 V HA 0.690 4.810 4.120 -0.000 0.000 0.301 11 V C 0.100 176.209 176.094 0.024 0.000 1.059 11 V CA -0.522 61.770 62.300 -0.013 0.000 0.886 11 V CB 1.771 33.557 31.823 -0.062 0.000 1.007 11 V HN 0.982 nan 8.190 nan 0.000 0.426 12 L N 3.452 124.715 121.223 0.068 0.000 2.305 12 L HA 0.989 5.329 4.340 -0.000 0.000 0.281 12 L C 1.052 177.945 176.870 0.039 0.000 1.085 12 L CA 0.308 55.204 54.840 0.093 0.000 0.813 12 L CB 0.282 42.387 42.059 0.076 0.000 1.157 12 L HN 1.112 nan 8.230 nan 0.000 0.436 13 A N 2.554 125.393 122.820 0.031 0.000 2.269 13 A HA 0.571 4.891 4.320 -0.000 0.000 0.283 13 A C 1.026 178.615 177.584 0.007 0.000 1.613 13 A CA 0.959 52.997 52.037 0.001 0.000 0.933 13 A CB -0.289 18.707 19.000 -0.006 0.000 1.368 13 A HN 2.139 nan 8.150 nan 0.000 0.606 14 S N -3.709 111.992 115.700 0.001 0.000 2.697 14 S HA 0.453 4.923 4.470 -0.000 0.000 0.289 14 S C 1.005 175.606 174.600 0.002 0.000 1.149 14 S CA 0.275 58.476 58.200 0.001 0.000 0.850 14 S CB 1.195 64.392 63.200 -0.004 0.000 1.151 14 S HN 1.240 nan 8.310 nan 0.000 0.491 15 S N 1.469 117.170 115.700 0.002 0.000 2.402 15 S HA -0.003 4.467 4.470 -0.000 0.000 0.229 15 S C 2.352 176.953 174.600 0.001 0.000 1.021 15 S CA 1.063 59.264 58.200 0.002 0.000 0.974 15 S CB -1.080 62.120 63.200 0.001 0.000 0.800 15 S HN 0.964 nan 8.310 nan 0.000 0.484 16 R N 1.782 122.280 120.500 -0.002 0.000 2.070 16 R HA 0.421 4.761 4.340 -0.000 0.000 0.227 16 R C 2.050 178.347 176.300 -0.004 0.000 1.147 16 R CA 1.627 57.724 56.100 -0.004 0.000 0.924 16 R CB -1.811 28.485 30.300 -0.007 0.000 0.827 16 R HN 1.256 nan 8.270 nan 0.000 0.431 17 G N -1.590 107.205 108.800 -0.008 0.000 3.216 17 G HA2 0.141 4.101 3.960 -0.000 0.000 0.221 17 G HA3 0.141 4.101 3.960 -0.000 0.000 0.221 17 G C -0.193 174.694 174.900 -0.022 0.000 0.949 17 G CA -0.086 45.008 45.100 -0.011 0.000 0.952 17 G HN 0.358 nan 8.290 nan 0.000 0.657 18 I N 1.607 122.164 120.570 -0.022 0.000 2.359 18 I HA 0.693 4.863 4.170 -0.000 0.000 0.294 18 I C 0.473 176.573 176.117 -0.028 0.000 0.987 18 I CA -0.646 60.636 61.300 -0.030 0.000 1.225 18 I CB 1.830 39.814 38.000 -0.026 0.000 1.366 18 I HN 0.228 nan 8.210 nan 0.000 0.466 19 A N 4.486 127.285 122.820 -0.034 0.000 2.454 19 A HA 0.915 5.235 4.320 -0.000 0.000 0.302 19 A C -0.757 176.840 177.584 0.021 0.000 1.079 19 A CA -0.420 51.612 52.037 -0.009 0.000 0.731 19 A CB 1.839 20.811 19.000 -0.047 0.000 1.299 19 A HN 0.620 nan 8.150 nan 0.000 0.413 20 S N -0.575 115.178 115.700 0.087 0.000 2.685 20 S HA 0.940 5.410 4.470 -0.000 0.000 0.282 20 S C -1.384 173.379 174.600 0.270 0.000 1.159 20 S CA -0.267 57.968 58.200 0.057 0.000 0.833 20 S CB 1.655 64.850 63.200 -0.008 0.000 1.151 20 S HN 1.806 nan 8.310 nan 0.000 0.485 21 F N -1.632 118.300 119.950 -0.031 0.000 2.612 21 F HA 0.436 4.963 4.527 0.000 0.000 0.306 21 F C -1.237 174.564 175.800 0.002 0.000 0.981 21 F CA -1.188 56.803 58.000 -0.014 0.000 1.037 21 F CB -0.543 38.447 39.000 -0.017 0.000 1.301 21 F HN 0.480 nan 8.300 nan 0.000 0.554 22 V N 2.918 122.892 119.914 0.101 0.000 2.924 22 V HA 0.553 4.673 4.120 -0.000 0.000 0.305 22 V C -0.352 175.825 176.094 0.138 0.000 1.073 22 V CA 0.108 62.428 62.300 0.033 0.000 1.098 22 V CB 1.368 33.215 31.823 0.041 0.000 1.000 22 V HN 1.196 nan 8.190 nan 0.000 0.484 23 c N 6.420 125.069 118.600 0.083 0.000 2.446 23 c HA 0.638 5.208 4.570 -0.000 0.000 0.329 23 c C -0.579 173.572 174.090 0.103 0.000 1.166 23 c CA -0.582 55.835 56.329 0.147 0.000 1.341 23 c CB 0.509 43.124 42.510 0.176 0.000 1.970 23 c HN 1.022 nan 8.230 nan 0.000 0.452 24 E N 3.583 123.821 120.200 0.063 0.000 2.212 24 E HA 0.588 4.938 4.350 -0.000 0.000 0.268 24 E C -1.615 174.980 176.600 -0.009 0.000 0.902 24 E CA -0.401 55.978 56.400 -0.035 0.000 0.779 24 E CB 2.327 31.982 29.700 -0.076 0.000 1.172 24 E HN 0.745 nan 8.360 nan 0.000 0.409 25 Y N -0.958 119.323 120.300 -0.031 0.000 2.576 25 Y HA 0.770 5.320 4.550 -0.000 0.000 0.346 25 Y C -0.718 175.164 175.900 -0.031 0.000 1.018 25 Y CA -1.469 56.600 58.100 -0.052 0.000 1.050 25 Y CB 0.817 39.246 38.460 -0.052 0.000 1.280 25 Y HN 0.458 nan 8.280 nan 0.000 0.474 26 A N 1.051 123.935 122.820 0.106 0.000 2.354 26 A HA 0.589 4.909 4.320 -0.000 0.000 0.269 26 A C -0.414 177.216 177.584 0.077 0.000 1.109 26 A CA -0.606 51.448 52.037 0.027 0.000 0.800 26 A CB 0.053 19.080 19.000 0.045 0.000 1.045 26 A HN 0.708 nan 8.150 nan 0.000 0.489 27 S N 3.098 118.790 115.700 -0.012 0.000 2.457 27 S HA 0.357 4.827 4.470 -0.000 0.000 0.216 27 S C -2.125 172.409 174.600 -0.110 0.000 1.392 27 S CA -0.666 57.535 58.200 0.002 0.000 1.102 27 S CB 0.538 63.765 63.200 0.044 0.000 1.114 27 S HN 0.567 nan 8.310 nan 0.000 0.484 28 P HA 0.116 nan 4.420 nan 0.000 0.261 28 P C 0.746 177.947 177.300 -0.164 0.000 1.288 28 P CA 0.540 63.467 63.100 -0.288 0.000 0.751 28 P CB -0.237 31.063 31.700 -0.667 0.000 1.103 29 G N -2.709 106.029 108.800 -0.104 0.000 2.368 29 G HA2 0.332 4.292 3.960 -0.000 0.000 0.269 29 G HA3 0.332 4.292 3.960 -0.000 0.000 0.269 29 G C -1.099 173.787 174.900 -0.023 0.000 1.291 29 G CA -0.357 44.716 45.100 -0.045 0.000 0.903 29 G HN 0.030 nan 8.290 nan 0.000 0.483 30 K N -0.062 120.328 120.400 -0.015 0.000 2.166 30 K HA 0.745 5.065 4.320 -0.000 0.000 0.273 30 K C 1.376 177.971 176.600 -0.009 0.000 1.095 30 K CA 1.308 57.588 56.287 -0.012 0.000 0.985 30 K CB -0.015 32.471 32.500 -0.023 0.000 1.172 30 K HN 2.023 nan 8.250 nan 0.000 0.401 31 A N 1.683 124.513 122.820 0.017 0.000 1.844 31 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 31 A C 2.163 179.764 177.584 0.028 0.000 1.217 31 A CA 3.149 55.205 52.037 0.031 0.000 0.644 31 A CB -0.656 18.389 19.000 0.075 0.000 0.850 31 A HN 1.468 nan 8.150 nan 0.000 0.456 32 T N -2.031 112.550 114.554 0.045 0.000 13.029 32 T HA -0.225 4.125 4.350 -0.000 0.000 0.417 32 T C 0.404 175.157 174.700 0.090 0.000 1.457 32 T CA 1.871 64.011 62.100 0.066 0.000 2.388 32 T CB -0.961 67.948 68.868 0.067 0.000 2.799 32 T HN 0.883 nan 8.240 nan 0.000 0.661 33 E N 0.892 121.155 120.200 0.104 0.000 2.218 33 E HA 0.571 4.921 4.350 -0.000 0.000 0.263 33 E C -1.531 175.097 176.600 0.047 0.000 0.879 33 E CA -0.545 55.915 56.400 0.100 0.000 0.762 33 E CB 1.766 31.576 29.700 0.185 0.000 1.166 33 E HN 0.280 nan 8.360 nan 0.000 0.415 34 V N 3.996 123.906 119.914 -0.006 0.000 2.841 34 V HA 0.516 4.636 4.120 -0.000 0.000 0.310 34 V C -0.569 175.476 176.094 -0.082 0.000 1.090 34 V CA -0.916 61.337 62.300 -0.079 0.000 0.930 34 V CB 2.126 33.846 31.823 -0.172 0.000 1.014 34 V HN 0.628 nan 8.190 nan 0.000 0.425 35 R N 2.368 122.814 120.500 -0.090 0.000 2.371 35 R HA 0.686 5.026 4.340 -0.000 0.000 0.312 35 R C -1.576 174.670 176.300 -0.090 0.000 0.980 35 R CA -0.342 55.709 56.100 -0.083 0.000 0.867 35 R CB 1.729 32.006 30.300 -0.038 0.000 1.163 35 R HN 0.604 nan 8.270 nan 0.000 0.492 36 V N 3.841 123.696 119.914 -0.098 0.000 2.498 36 V HA 0.344 4.464 4.120 -0.000 0.000 0.279 36 V C -0.009 176.085 176.094 0.000 0.000 1.048 36 V CA -0.201 62.076 62.300 -0.038 0.000 0.967 36 V CB 1.572 33.404 31.823 0.016 0.000 0.988 36 V HN 0.762 nan 8.190 nan 0.000 0.473 37 T N 4.002 118.585 114.554 0.048 0.000 2.841 37 T HA 0.496 4.846 4.350 -0.000 0.000 0.285 37 T C -0.458 174.319 174.700 0.128 0.000 0.991 37 T CA -0.480 61.667 62.100 0.079 0.000 0.966 37 T CB 1.696 70.592 68.868 0.048 0.000 0.962 37 T HN 0.293 nan 8.240 nan 0.000 0.438 38 V N 4.928 124.947 119.914 0.176 0.000 2.333 38 V HA 0.401 4.521 4.120 -0.000 0.000 0.274 38 V C -0.085 176.083 176.094 0.124 0.000 1.028 38 V CA -0.577 61.843 62.300 0.200 0.000 0.851 38 V CB 0.551 32.535 31.823 0.267 0.000 1.000 38 V HN 0.715 nan 8.190 nan 0.000 0.456 39 L N 4.719 125.982 121.223 0.068 0.000 2.365 39 L HA 0.757 5.097 4.340 -0.000 0.000 0.267 39 L C 0.121 176.889 176.870 -0.171 0.000 1.033 39 L CA -0.704 54.121 54.840 -0.026 0.000 0.802 39 L CB 1.303 43.350 42.059 -0.021 0.000 1.267 39 L HN 0.596 nan 8.230 nan 0.000 0.457 40 R N 1.515 121.861 120.500 -0.257 0.000 2.521 40 R HA 0.311 4.651 4.340 -0.000 0.000 0.295 40 R C -1.205 174.922 176.300 -0.289 0.000 1.183 40 R CA -0.460 55.340 56.100 -0.499 0.000 0.957 40 R CB 0.926 30.877 30.300 -0.581 0.000 1.171 40 R HN 0.595 nan 8.270 nan 0.000 0.494 41 Q N 2.851 122.505 119.800 -0.244 0.000 2.243 41 Q HA 0.740 5.080 4.340 -0.000 0.000 0.252 41 Q C -1.318 174.609 176.000 -0.122 0.000 0.909 41 Q CA -0.375 55.344 55.803 -0.139 0.000 0.922 41 Q CB 1.437 30.118 28.738 -0.096 0.000 1.215 41 Q HN 0.800 nan 8.270 nan 0.000 0.427 42 A N 3.660 126.431 122.820 -0.081 0.000 2.560 42 A HA 0.302 4.622 4.320 -0.000 0.000 0.300 42 A C -0.766 176.797 177.584 -0.036 0.000 1.062 42 A CA -0.394 51.610 52.037 -0.056 0.000 0.767 42 A CB 0.904 19.869 19.000 -0.058 0.000 1.288 42 A HN 0.947 nan 8.150 nan 0.000 0.396 43 D N 1.487 121.873 120.400 -0.023 0.000 3.059 43 D HA -0.267 4.373 4.640 -0.000 0.000 0.220 43 D C 0.728 177.018 176.300 -0.016 0.000 1.169 43 D CA 2.300 56.291 54.000 -0.015 0.000 0.902 43 D CB -1.279 39.514 40.800 -0.013 0.000 1.116 43 D HN 1.730 nan 8.370 nan 0.000 0.417 44 S N -2.770 112.917 115.700 -0.022 0.000 1.860 44 S HA -0.303 4.167 4.470 -0.000 0.000 0.241 44 S C 0.717 175.302 174.600 -0.025 0.000 1.007 44 S CA 2.631 60.818 58.200 -0.021 0.000 1.412 44 S CB -1.401 61.791 63.200 -0.013 0.000 1.757 44 S HN 1.206 nan 8.310 nan 0.000 0.547 45 Q N 2.017 121.801 119.800 -0.027 0.000 2.289 45 Q HA 0.537 4.877 4.340 -0.000 0.000 0.273 45 Q C 0.257 176.232 176.000 -0.043 0.000 1.029 45 Q CA 0.344 56.129 55.803 -0.029 0.000 0.896 45 Q CB 0.040 28.763 28.738 -0.025 0.000 1.182 45 Q HN 1.717 nan 8.270 nan 0.000 0.385 46 V N 0.222 120.112 119.914 -0.039 0.000 2.539 46 V HA 0.940 5.060 4.120 -0.000 0.000 0.292 46 V C 0.037 176.102 176.094 -0.048 0.000 1.045 46 V CA -0.376 61.893 62.300 -0.051 0.000 0.945 46 V CB 1.759 33.560 31.823 -0.036 0.000 0.993 46 V HN 0.820 nan 8.190 nan 0.000 0.464 47 T N 3.129 117.644 114.554 -0.066 0.000 2.909 47 T HA 0.423 4.773 4.350 -0.000 0.000 0.299 47 T C -0.786 173.889 174.700 -0.043 0.000 1.073 47 T CA -0.444 61.627 62.100 -0.050 0.000 0.999 47 T CB 1.937 70.771 68.868 -0.057 0.000 1.098 47 T HN 0.988 nan 8.240 nan 0.000 0.477 48 E N 1.382 121.575 120.200 -0.011 0.000 2.259 48 E HA 0.390 4.740 4.350 -0.000 0.000 0.281 48 E C 0.132 176.751 176.600 0.032 0.000 1.027 48 E CA -0.393 56.016 56.400 0.014 0.000 0.838 48 E CB 0.877 30.592 29.700 0.026 0.000 1.066 48 E HN 0.340 nan 8.360 nan 0.000 0.401 49 V N 3.973 123.924 119.914 0.062 0.000 3.125 49 V HA 0.058 4.178 4.120 -0.000 0.000 0.249 49 V C 0.393 176.567 176.094 0.134 0.000 1.113 49 V CA 0.762 63.121 62.300 0.098 0.000 1.106 49 V CB -0.322 31.592 31.823 0.151 0.000 0.768 49 V HN 0.948 nan 8.190 nan 0.000 0.468 50 c N -2.422 116.279 118.600 0.169 0.000 2.986 50 c HA 0.811 5.381 4.570 -0.000 0.000 0.326 50 c C -0.678 173.560 174.090 0.246 0.000 1.335 50 c CA -0.763 55.717 56.329 0.251 0.000 1.223 50 c CB 0.910 43.654 42.510 0.391 0.000 1.354 50 c HN 0.905 nan 8.230 nan 0.000 0.447 51 A N 0.084 123.017 122.820 0.188 0.000 2.567 51 A HA 1.135 5.455 4.320 -0.000 0.000 0.291 51 A C -0.751 176.563 177.584 -0.451 0.000 1.048 51 A CA 0.324 52.318 52.037 -0.072 0.000 0.661 51 A CB 0.494 19.474 19.000 -0.032 0.000 1.288 51 A HN 3.098 nan 8.150 nan 0.000 0.424 52 A N -0.368 122.128 122.820 -0.540 0.000 2.566 52 A HA 0.868 5.188 4.320 -0.000 0.000 0.290 52 A C -0.777 176.613 177.584 -0.324 0.000 1.071 52 A CA 0.011 51.705 52.037 -0.573 0.000 0.658 52 A CB 0.953 19.281 19.000 -1.119 0.000 1.285 52 A HN 1.501 nan 8.150 nan 0.000 0.427 53 T N 0.966 115.386 114.554 -0.222 0.000 2.809 53 T HA 0.670 5.020 4.350 -0.000 0.000 0.284 53 T C -0.440 174.204 174.700 -0.094 0.000 0.992 53 T CA 0.412 62.435 62.100 -0.128 0.000 0.957 53 T CB 0.577 69.397 68.868 -0.080 0.000 0.942 53 T HN 1.399 nan 8.240 nan 0.000 0.439 54 Y N 2.554 122.815 120.300 -0.065 0.000 2.352 54 Y HA 0.664 5.214 4.550 -0.000 0.000 0.326 54 Y C 0.715 176.615 175.900 -0.000 0.000 1.166 54 Y CA -1.598 56.487 58.100 -0.025 0.000 1.182 54 Y CB 0.834 39.293 38.460 -0.002 0.000 1.216 54 Y HN 0.647 nan 8.280 nan 0.000 0.474 55 M N 5.772 125.380 119.600 0.013 0.000 3.007 55 M HA 0.216 4.696 4.480 -0.000 0.000 0.288 55 M C 0.888 177.212 176.300 0.039 0.000 1.246 55 M CA -0.021 55.297 55.300 0.030 0.000 1.040 55 M CB -1.079 31.537 32.600 0.026 0.000 1.254 55 M HN 1.138 nan 8.290 nan 0.000 0.517 56 M N -0.197 119.429 119.600 0.044 0.000 7.319 56 M HA -0.246 4.234 4.480 -0.000 0.000 0.264 56 M C 0.503 176.829 176.300 0.044 0.000 0.480 56 M CA 2.290 57.621 55.300 0.053 0.000 1.311 56 M CB -1.373 31.258 32.600 0.051 0.000 0.421 56 M HN 0.500 nan 8.290 nan 0.000 0.364 57 G N 2.508 111.330 108.800 0.036 0.000 3.101 57 G HA2 0.373 4.333 3.960 -0.000 0.000 0.272 57 G HA3 0.373 4.333 3.960 -0.000 0.000 0.272 57 G C -0.050 174.865 174.900 0.025 0.000 0.801 57 G CA 0.311 45.428 45.100 0.028 0.000 1.978 57 G HN 0.618 nan 8.290 nan 0.000 0.591 58 N N 0.557 119.273 118.700 0.026 0.000 2.393 58 N HA 0.107 4.847 4.740 -0.000 0.000 0.256 58 N C 0.386 175.911 175.510 0.025 0.000 1.449 58 N CA 0.538 53.601 53.050 0.022 0.000 0.887 58 N CB 0.520 39.018 38.487 0.019 0.000 1.374 58 N HN 0.729 nan 8.380 nan 0.000 0.503 59 E N 0.925 121.141 120.200 0.028 0.000 1.626 59 E HA -0.216 4.134 4.350 -0.000 0.000 0.273 59 E C 0.385 177.009 176.600 0.041 0.000 1.490 59 E CA 0.607 57.026 56.400 0.032 0.000 0.961 59 E CB -1.782 27.934 29.700 0.026 0.000 0.824 59 E HN 0.442 nan 8.360 nan 0.000 0.316 60 L N 1.894 123.147 121.223 0.050 0.000 2.788 60 L HA 0.221 4.561 4.340 -0.000 0.000 0.337 60 L C 0.559 177.481 176.870 0.088 0.000 1.269 60 L CA 2.204 57.080 54.840 0.061 0.000 0.842 60 L CB 0.466 42.580 42.059 0.092 0.000 1.070 60 L HN 0.870 nan 8.230 nan 0.000 0.559 61 T N 4.949 119.555 114.554 0.086 0.000 3.395 61 T HA 0.375 4.725 4.350 -0.000 0.000 0.330 61 T C -0.429 174.345 174.700 0.125 0.000 1.076 61 T CA -0.431 61.748 62.100 0.131 0.000 1.070 61 T CB 0.320 69.228 68.868 0.067 0.000 1.119 61 T HN 0.355 nan 8.240 nan 0.000 0.462 62 F N 1.978 121.925 119.950 -0.006 0.000 2.139 62 F HA 0.662 5.189 4.527 -0.000 0.000 0.273 62 F C 0.913 176.712 175.800 -0.001 0.000 1.058 62 F CA -1.184 56.815 58.000 -0.003 0.000 1.149 62 F CB 0.308 39.306 39.000 -0.004 0.000 1.739 62 F HN 0.483 nan 8.300 nan 0.000 0.536 63 L N -1.700 119.658 121.223 0.225 0.000 2.399 63 L HA 0.620 4.960 4.340 -0.000 0.000 0.265 63 L C 0.863 177.801 176.870 0.112 0.000 1.089 63 L CA -0.230 54.679 54.840 0.115 0.000 0.802 63 L CB -0.120 41.988 42.059 0.082 0.000 1.180 63 L HN 0.702 nan 8.230 nan 0.000 0.454 64 D N 0.530 120.971 120.400 0.068 0.000 2.104 64 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 64 D C 1.714 178.041 176.300 0.045 0.000 0.994 64 D CA 2.223 56.253 54.000 0.049 0.000 0.830 64 D CB -1.096 39.724 40.800 0.033 0.000 0.959 64 D HN 0.970 nan 8.370 nan 0.000 0.452 65 D N -0.456 119.972 120.400 0.046 0.000 2.117 65 D HA 0.086 4.726 4.640 -0.000 0.000 0.198 65 D C 1.673 178.001 176.300 0.045 0.000 0.982 65 D CA 1.318 55.342 54.000 0.039 0.000 0.828 65 D CB -0.776 40.046 40.800 0.036 0.000 0.967 65 D HN 0.550 nan 8.370 nan 0.000 0.464 66 S N -0.571 115.174 115.700 0.075 0.000 2.542 66 S HA 0.084 4.554 4.470 -0.000 0.000 0.287 66 S C 1.483 176.093 174.600 0.018 0.000 1.315 66 S CA 0.439 58.690 58.200 0.086 0.000 1.037 66 S CB 0.049 63.372 63.200 0.205 0.000 0.822 66 S HN 0.545 nan 8.310 nan 0.000 0.513 67 I N 1.289 121.857 120.570 -0.004 0.000 2.876 67 I HA 0.179 4.349 4.170 -0.000 0.000 0.264 67 I C 0.700 176.737 176.117 -0.133 0.000 1.204 67 I CA -0.036 61.238 61.300 -0.042 0.000 1.485 67 I CB -0.502 37.494 38.000 -0.007 0.000 1.103 67 I HN 0.357 nan 8.210 nan 0.000 0.446 68 c N 1.615 120.064 118.600 -0.250 0.000 2.403 68 c HA 0.672 5.242 4.570 -0.000 0.000 0.361 68 c C 0.578 174.221 174.090 -0.745 0.000 1.274 68 c CA -0.022 55.974 56.329 -0.555 0.000 2.433 68 c CB 0.908 42.907 42.510 -0.852 0.000 2.323 68 c HN 0.497 nan 8.230 nan 0.000 0.614 69 T N -0.344 113.750 114.554 -0.766 0.000 2.853 69 T HA 0.765 5.115 4.350 -0.000 0.000 0.311 69 T C -0.308 174.168 174.700 -0.374 0.000 1.307 69 T CA -0.278 61.540 62.100 -0.470 0.000 1.019 69 T CB 2.009 70.745 68.868 -0.219 0.000 1.264 69 T HN 1.235 nan 8.240 nan 0.000 0.497 70 G N 0.130 108.884 108.800 -0.076 0.000 2.608 70 G HA2 0.658 4.618 3.960 -0.000 0.000 0.291 70 G HA3 0.658 4.618 3.960 -0.000 0.000 0.291 70 G C -1.734 173.203 174.900 0.061 0.000 1.425 70 G CA -0.634 44.478 45.100 0.021 0.000 0.787 70 G HN 0.772 nan 8.290 nan 0.000 0.484 71 T N -0.096 114.484 114.554 0.043 0.000 3.032 71 T HA 0.594 4.944 4.350 -0.000 0.000 0.312 71 T C -0.344 174.382 174.700 0.044 0.000 1.078 71 T CA -0.419 61.704 62.100 0.038 0.000 1.028 71 T CB 1.597 70.472 68.868 0.012 0.000 1.091 71 T HN 0.750 nan 8.240 nan 0.000 0.457 72 S N 1.687 117.417 115.700 0.051 0.000 2.632 72 S HA 0.808 5.278 4.470 -0.000 0.000 0.271 72 S C -0.420 174.202 174.600 0.038 0.000 1.260 72 S CA -0.329 57.907 58.200 0.060 0.000 1.010 72 S CB 0.937 64.178 63.200 0.069 0.000 0.965 72 S HN 0.863 nan 8.310 nan 0.000 0.534 73 S N 1.957 117.677 115.700 0.033 0.000 2.581 73 S HA 0.508 4.978 4.470 -0.000 0.000 0.306 73 S C 0.185 174.774 174.600 -0.018 0.000 1.080 73 S CA 0.222 58.426 58.200 0.007 0.000 0.925 73 S CB -0.021 63.177 63.200 -0.002 0.000 1.128 73 S HN 1.985 nan 8.310 nan 0.000 0.451 74 G N 4.945 113.730 108.800 -0.024 0.000 2.652 74 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.318 74 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.318 74 G C 0.037 174.857 174.900 -0.133 0.000 1.295 74 G CA 0.669 45.731 45.100 -0.064 0.000 0.999 74 G HN 0.937 nan 8.290 nan 0.000 0.548 75 N N 2.483 121.016 118.700 -0.277 0.000 2.558 75 N HA 0.526 5.266 4.740 -0.000 0.000 0.281 75 N C 0.626 175.742 175.510 -0.657 0.000 1.219 75 N CA 1.200 53.822 53.050 -0.714 0.000 0.942 75 N CB 0.708 38.792 38.487 -0.672 0.000 1.241 75 N HN 1.146 nan 8.380 nan 0.000 0.511 76 Q N -0.463 119.180 119.800 -0.262 0.000 2.416 76 Q HA 0.733 5.073 4.340 -0.000 0.000 0.281 76 Q C -0.882 175.141 176.000 0.037 0.000 1.067 76 Q CA -1.027 54.722 55.803 -0.089 0.000 0.809 76 Q CB 2.107 30.805 28.738 -0.066 0.000 1.418 76 Q HN 0.208 nan 8.270 nan 0.000 0.411 77 V N -1.351 118.603 119.914 0.067 0.000 2.686 77 V HA 0.708 4.828 4.120 -0.000 0.000 0.306 77 V C -0.693 175.390 176.094 -0.018 0.000 1.065 77 V CA -1.111 61.225 62.300 0.060 0.000 0.894 77 V CB 2.035 33.925 31.823 0.111 0.000 1.004 77 V HN 0.839 nan 8.190 nan 0.000 0.424 78 N N 4.257 122.936 118.700 -0.034 0.000 3.124 78 N HA 0.436 5.176 4.740 -0.000 0.000 0.284 78 N C -0.047 175.361 175.510 -0.170 0.000 1.209 78 N CA -0.177 52.819 53.050 -0.091 0.000 1.149 78 N CB -0.250 38.206 38.487 -0.051 0.000 1.434 78 N HN 0.751 nan 8.380 nan 0.000 0.529 79 L N 0.270 121.297 121.223 -0.327 0.000 2.476 79 L HA 0.256 4.596 4.340 -0.000 0.000 0.264 79 L C 0.254 176.864 176.870 -0.433 0.000 1.224 79 L CA 0.158 54.727 54.840 -0.453 0.000 0.821 79 L CB 0.489 42.083 42.059 -0.776 0.000 1.101 79 L HN 0.280 nan 8.230 nan 0.000 0.488 80 T N 1.454 115.789 114.554 -0.365 0.000 3.424 80 T HA 0.347 4.697 4.350 -0.000 0.000 0.293 80 T C -0.056 174.523 174.700 -0.203 0.000 0.788 80 T CA -0.505 61.454 62.100 -0.235 0.000 1.337 80 T CB 0.156 68.920 68.868 -0.174 0.000 0.948 80 T HN 0.256 nan 8.240 nan 0.000 0.534 81 I N 1.790 122.277 120.570 -0.138 0.000 3.494 81 I HA 0.308 4.478 4.170 -0.000 0.000 0.266 81 I C 0.583 176.649 176.117 -0.086 0.000 1.264 81 I CA -0.024 61.216 61.300 -0.100 0.000 1.230 81 I CB 0.462 38.435 38.000 -0.045 0.000 1.420 81 I HN 0.522 nan 8.210 nan 0.000 0.675 82 Q N 0.215 119.979 119.800 -0.061 0.000 2.829 82 Q HA 0.344 4.684 4.340 -0.000 0.000 0.296 82 Q C -0.263 175.723 176.000 -0.024 0.000 0.893 82 Q CA -0.055 55.720 55.803 -0.047 0.000 0.772 82 Q CB 1.674 30.379 28.738 -0.055 0.000 1.489 82 Q HN 0.930 nan 8.270 nan 0.000 0.420 83 G N 1.310 110.100 108.800 -0.017 0.000 2.221 83 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.265 83 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.265 83 G C -0.549 174.354 174.900 0.004 0.000 1.041 83 G CA 0.673 45.770 45.100 -0.004 0.000 0.807 83 G HN 0.329 nan 8.290 nan 0.000 0.502 84 L N -0.025 121.196 121.223 -0.004 0.000 2.281 84 L HA 0.736 5.076 4.340 -0.000 0.000 0.285 84 L C 1.179 178.055 176.870 0.009 0.000 1.074 84 L CA -0.039 54.803 54.840 0.002 0.000 0.817 84 L CB 0.628 42.671 42.059 -0.027 0.000 1.168 84 L HN 0.497 nan 8.230 nan 0.000 0.434 85 R N 2.229 122.741 120.500 0.021 0.000 2.524 85 R HA 0.774 5.114 4.340 -0.000 0.000 0.236 85 R C 1.076 177.393 176.300 0.029 0.000 1.240 85 R CA 0.187 56.300 56.100 0.023 0.000 1.111 85 R CB -0.334 29.981 30.300 0.024 0.000 1.436 85 R HN 0.752 nan 8.270 nan 0.000 0.573 86 A N -0.036 122.803 122.820 0.032 0.000 2.014 86 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 86 A C 2.290 179.903 177.584 0.048 0.000 1.163 86 A CA 2.055 54.117 52.037 0.041 0.000 0.652 86 A CB -0.696 18.327 19.000 0.038 0.000 0.808 86 A HN 0.890 nan 8.150 nan 0.000 0.449 87 M N -1.171 118.454 119.600 0.043 0.000 2.296 87 M HA -0.046 4.434 4.480 -0.000 0.000 0.265 87 M C 0.180 176.515 176.300 0.058 0.000 1.064 87 M CA 1.723 57.050 55.300 0.044 0.000 1.109 87 M CB -0.669 31.952 32.600 0.035 0.000 1.396 87 M HN 0.041 nan 8.290 nan 0.000 0.430 88 D N 1.220 121.661 120.400 0.069 0.000 2.338 88 D HA 0.024 4.664 4.640 -0.000 0.000 0.239 88 D C 0.409 176.799 176.300 0.150 0.000 1.095 88 D CA 0.510 54.579 54.000 0.116 0.000 0.888 88 D CB -0.225 40.639 40.800 0.107 0.000 0.899 88 D HN 0.315 nan 8.370 nan 0.000 0.525 89 T N -0.101 114.508 114.554 0.091 0.000 2.884 89 T HA 0.493 4.843 4.350 -0.000 0.000 0.298 89 T C 0.331 175.080 174.700 0.082 0.000 0.998 89 T CA -0.007 62.127 62.100 0.057 0.000 1.124 89 T CB 0.898 69.799 68.868 0.054 0.000 0.931 89 T HN 0.304 nan 8.240 nan 0.000 0.531 90 G N 3.014 111.871 108.800 0.094 0.000 2.323 90 G HA2 0.374 4.334 3.960 -0.000 0.000 0.291 90 G HA3 0.374 4.334 3.960 -0.000 0.000 0.291 90 G C -1.975 172.992 174.900 0.112 0.000 1.278 90 G CA -0.917 44.220 45.100 0.062 0.000 0.860 90 G HN 0.807 nan 8.290 nan 0.000 0.504 91 L N 0.557 121.777 121.223 -0.005 0.000 2.265 91 L HA 0.732 5.072 4.340 -0.000 0.000 0.288 91 L C -1.261 175.575 176.870 -0.056 0.000 1.058 91 L CA -1.044 53.792 54.840 -0.006 0.000 0.809 91 L CB 0.311 42.332 42.059 -0.064 0.000 1.179 91 L HN 0.428 nan 8.230 nan 0.000 0.429 92 Y N 6.132 126.343 120.300 -0.149 0.000 2.587 92 Y HA 0.430 4.980 4.550 -0.000 0.000 0.328 92 Y C 0.138 175.997 175.900 -0.068 0.000 0.980 92 Y CA -0.816 57.228 58.100 -0.092 0.000 1.272 92 Y CB 0.490 38.895 38.460 -0.091 0.000 1.094 92 Y HN 0.424 nan 8.280 nan 0.000 0.503 93 I N 3.116 123.699 120.570 0.021 0.000 2.471 93 I HA 0.041 4.211 4.170 -0.000 0.000 0.286 93 I C 0.201 176.388 176.117 0.117 0.000 1.079 93 I CA -0.163 61.163 61.300 0.043 0.000 1.398 93 I CB 0.422 38.426 38.000 0.006 0.000 1.403 93 I HN 0.555 nan 8.210 nan 0.000 0.530 94 c N 8.217 126.908 118.600 0.152 0.000 2.239 94 c HA 0.364 4.934 4.570 -0.000 0.000 0.325 94 c C 0.195 174.352 174.090 0.112 0.000 1.231 94 c CA -0.615 55.833 56.329 0.198 0.000 1.652 94 c CB -0.264 42.430 42.510 0.306 0.000 2.284 94 c HN 0.856 nan 8.230 nan 0.000 0.499 95 K N 5.053 125.505 120.400 0.087 0.000 2.182 95 K HA 0.750 5.070 4.320 -0.000 0.000 0.262 95 K C -1.388 175.220 176.600 0.013 0.000 0.957 95 K CA -0.483 55.830 56.287 0.043 0.000 0.842 95 K CB 1.356 33.880 32.500 0.039 0.000 1.099 95 K HN 0.601 nan 8.250 nan 0.000 0.438 96 V N 3.543 123.437 119.914 -0.032 0.000 2.588 96 V HA 0.306 4.426 4.120 -0.000 0.000 0.304 96 V C -1.011 174.991 176.094 -0.154 0.000 1.042 96 V CA -0.811 61.414 62.300 -0.126 0.000 0.877 96 V CB 1.722 33.404 31.823 -0.236 0.000 0.996 96 V HN 0.856 nan 8.190 nan 0.000 0.425 97 E N 3.608 123.719 120.200 -0.148 0.000 2.158 97 E HA 0.536 4.886 4.350 -0.000 0.000 0.271 97 E C -1.036 175.483 176.600 -0.136 0.000 0.911 97 E CA -0.469 55.856 56.400 -0.125 0.000 0.767 97 E CB 1.850 31.591 29.700 0.068 0.000 1.120 97 E HN 0.562 nan 8.360 nan 0.000 0.405 98 L N 5.264 126.391 121.223 -0.161 0.000 2.302 98 L HA 0.147 4.487 4.340 -0.000 0.000 0.285 98 L C 0.895 177.826 176.870 0.101 0.000 1.090 98 L CA -0.421 54.395 54.840 -0.040 0.000 0.866 98 L CB 0.278 42.368 42.059 0.050 0.000 1.244 98 L HN 0.658 nan 8.230 nan 0.000 0.435 99 M N 2.546 122.231 119.600 0.141 0.000 2.160 99 M HA -0.010 4.470 4.480 -0.000 0.000 0.264 99 M C 0.207 176.675 176.300 0.281 0.000 1.073 99 M CA 1.393 56.835 55.300 0.236 0.000 1.142 99 M CB -0.424 32.274 32.600 0.162 0.000 1.358 99 M HN 0.444 nan 8.290 nan 0.000 0.422 100 Y N 0.057 120.402 120.300 0.075 0.000 2.573 100 Y HA 0.412 4.962 4.550 0.000 0.000 0.328 100 Y C -2.825 173.106 175.900 0.051 0.000 1.170 100 Y CA -2.158 55.978 58.100 0.061 0.000 1.078 100 Y CB 1.381 39.863 38.460 0.038 0.000 1.341 100 Y HN -0.115 nan 8.280 nan 0.000 0.459 101 P HA 0.210 nan 4.420 nan 0.000 0.274 101 P C -2.728 174.398 177.300 -0.290 0.000 1.231 101 P CA -0.993 61.428 63.100 -1.131 0.000 0.790 101 P CB 0.783 31.940 31.700 -0.905 0.000 0.951 102 P HA 0.251 nan 4.420 nan 0.000 0.273 102 P C -2.262 175.037 177.300 -0.002 0.000 1.250 102 P CA -1.105 62.003 63.100 0.013 0.000 0.793 102 P CB -1.336 30.390 31.700 0.044 0.000 1.011 103 P HA 0.058 nan 4.420 nan 0.000 0.270 103 P C -0.699 176.581 177.300 -0.034 0.000 1.227 103 P CA 0.211 63.279 63.100 -0.053 0.000 0.788 103 P CB 0.006 31.595 31.700 -0.184 0.000 0.926 104 Y N 0.876 121.038 120.300 -0.231 0.000 2.334 104 Y HA 0.464 5.014 4.550 -0.000 0.000 0.328 104 Y C -1.118 174.577 175.900 -0.341 0.000 1.130 104 Y CA -0.436 57.573 58.100 -0.152 0.000 1.163 104 Y CB 0.640 39.044 38.460 -0.093 0.000 1.207 104 Y HN 0.291 nan 8.280 nan 0.000 0.471 105 Y N 5.956 125.820 120.300 -0.728 0.000 2.406 105 Y HA 0.467 5.017 4.550 -0.000 0.000 0.340 105 Y C -1.255 174.117 175.900 -0.881 0.000 0.975 105 Y CA -1.049 56.681 58.100 -0.617 0.000 1.056 105 Y CB 1.846 40.139 38.460 -0.278 0.000 1.210 105 Y HN 0.647 nan 8.280 nan 0.000 0.448 106 L N 2.906 123.863 121.223 -0.443 0.000 2.317 106 L HA 0.945 5.285 4.340 -0.000 0.000 0.281 106 L C -0.267 176.554 176.870 -0.081 0.000 1.024 106 L CA -0.223 54.454 54.840 -0.272 0.000 0.810 106 L CB 1.490 43.496 42.059 -0.088 0.000 1.240 106 L HN 0.687 nan 8.230 nan 0.000 0.427 107 G N 5.847 114.610 108.800 -0.062 0.000 2.687 107 G HA2 0.665 4.625 3.960 -0.000 0.000 0.301 107 G HA3 0.665 4.625 3.960 -0.000 0.000 0.301 107 G C -1.516 173.380 174.900 -0.007 0.000 1.416 107 G CA -0.369 44.718 45.100 -0.020 0.000 1.005 107 G HN 0.576 nan 8.290 nan 0.000 0.509 108 I N 2.032 122.604 120.570 0.002 0.000 2.478 108 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 108 I C 0.845 176.959 176.117 -0.006 0.000 1.042 108 I CA -0.858 60.447 61.300 0.008 0.000 1.067 108 I CB 2.256 40.267 38.000 0.017 0.000 1.233 108 I HN 0.589 nan 8.210 nan 0.000 0.431 109 G N 2.999 111.799 108.800 0.000 0.000 2.580 109 G HA2 0.065 4.025 3.960 -0.000 0.000 0.278 109 G HA3 0.065 4.025 3.960 -0.000 0.000 0.278 109 G C 0.527 175.427 174.900 -0.000 0.000 1.212 109 G CA -0.313 44.778 45.100 -0.015 0.000 0.939 109 G HN 0.666 nan 8.290 nan 0.000 0.513 110 N N -0.221 118.478 118.700 -0.002 0.000 2.354 110 N HA 0.075 4.815 4.740 -0.000 0.000 0.179 110 N C 1.075 176.578 175.510 -0.013 0.000 1.021 110 N CA 1.386 54.436 53.050 0.001 0.000 0.887 110 N CB 0.101 38.593 38.487 0.008 0.000 0.974 110 N HN 1.032 nan 8.380 nan 0.000 0.437 111 G N -1.000 107.787 108.800 -0.023 0.000 2.484 111 G HA2 0.279 4.239 3.960 -0.000 0.000 0.685 111 G HA3 0.279 4.239 3.960 -0.000 0.000 0.685 111 G C -1.599 173.238 174.900 -0.105 0.000 1.294 111 G CA -0.304 44.767 45.100 -0.049 0.000 0.879 111 G HN 0.345 nan 8.290 nan 0.000 0.646 112 A N 0.459 123.162 122.820 -0.196 0.000 2.375 112 A HA 0.766 5.086 4.320 -0.000 0.000 0.291 112 A C -0.063 177.363 177.584 -0.264 0.000 1.160 112 A CA -0.208 51.639 52.037 -0.318 0.000 0.747 112 A CB 1.635 20.191 19.000 -0.739 0.000 1.170 112 A HN 1.485 nan 8.150 nan 0.000 0.458 113 Q N 2.492 122.169 119.800 -0.204 0.000 2.281 113 Q HA 0.402 4.742 4.340 -0.000 0.000 0.267 113 Q C -0.974 174.813 176.000 -0.355 0.000 1.053 113 Q CA 0.694 56.343 55.803 -0.257 0.000 0.905 113 Q CB -0.086 28.484 28.738 -0.280 0.000 1.195 113 Q HN 0.618 nan 8.270 nan 0.000 0.398 114 I N 5.469 125.825 120.570 -0.356 0.000 2.315 114 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 114 I C -0.808 175.090 176.117 -0.366 0.000 1.006 114 I CA -0.855 60.228 61.300 -0.361 0.000 1.265 114 I CB 0.505 38.188 38.000 -0.528 0.000 1.387 114 I HN 0.609 nan 8.210 nan 0.000 0.475 115 Y N 5.752 126.012 120.300 -0.066 0.000 2.335 115 Y HA 0.509 5.059 4.550 -0.000 0.000 0.339 115 Y C -0.011 175.866 175.900 -0.039 0.000 0.987 115 Y CA -0.612 57.467 58.100 -0.034 0.000 1.140 115 Y CB 1.739 40.184 38.460 -0.025 0.000 1.173 115 Y HN 0.250 nan 8.280 nan 0.000 0.486 116 V N 6.489 126.478 119.914 0.125 0.000 2.577 116 V HA 0.619 4.739 4.120 -0.000 0.000 0.303 116 V C -1.150 174.984 176.094 0.066 0.000 1.042 116 V CA -0.741 61.596 62.300 0.062 0.000 0.872 116 V CB 1.337 33.167 31.823 0.013 0.000 0.998 116 V HN 0.651 nan 8.190 nan 0.000 0.423 117 I N 6.097 126.695 120.570 0.046 0.000 2.436 117 I HA 0.465 4.635 4.170 -0.000 0.000 0.289 117 I C -1.185 174.945 176.117 0.022 0.000 1.010 117 I CA -0.740 60.580 61.300 0.034 0.000 1.098 117 I CB 2.073 40.087 38.000 0.025 0.000 1.266 117 I HN 0.688 nan 8.210 nan 0.000 0.434 118 D N 6.702 127.113 120.400 0.020 0.000 2.313 118 D HA 0.390 5.030 4.640 -0.000 0.000 0.239 118 D C -2.336 173.970 176.300 0.011 0.000 1.142 118 D CA -1.869 52.139 54.000 0.014 0.000 0.847 118 D CB 0.326 41.135 40.800 0.015 0.000 1.082 118 D HN 0.149 nan 8.370 nan 0.000 0.480 119 P HA 0.241 nan 4.420 nan 0.000 0.267 119 P C 0.048 177.352 177.300 0.005 0.000 1.175 119 P CA 0.650 63.753 63.100 0.005 0.000 0.763 119 P CB 0.308 32.010 31.700 0.004 0.000 0.795 120 E N 0.000 120.203 120.200 0.004 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.402 56.400 0.004 0.000 0.976 120 E CB 0.000 29.703 29.700 0.004 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440