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 2zm6_1_I DATA FIRST_RESID 4 DATA SEQUENCE YYGTGRRKEA VARVFLRPGN GKVTVNGQDF NEYFQGLVRA VAALEPLRAV DATA SEQUENCE DALGRFDAYI TVRGGGKSGQ IDAIKLGIAR ALVQYNPDYR AKLKPLGFLT DATA SEQUENCE RDARVVERKK YGKHKARRAP QYSKR 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 176.108 175.900 0.347 0.000 1.272 4 Y CA 0.000 58.234 58.100 0.223 0.000 1.940 4 Y CB 0.000 38.565 38.460 0.175 0.000 1.050 5 Y N 1.356 121.883 120.300 0.379 0.000 2.387 5 Y HA 0.739 5.289 4.550 0.000 0.000 0.330 5 Y C 0.572 176.596 175.900 0.206 0.000 1.133 5 Y CA -0.099 58.215 58.100 0.358 0.000 1.152 5 Y CB 1.953 40.663 38.460 0.417 0.000 1.215 5 Y HN 0.685 nan 8.280 nan 0.000 0.466 6 G N 0.540 109.024 108.800 -0.526 0.000 2.512 6 G HA2 0.175 4.136 3.960 0.000 0.000 0.193 6 G HA3 0.175 4.136 3.960 0.000 0.000 0.193 6 G C -0.351 174.164 174.900 -0.641 0.000 1.278 6 G CA 0.346 45.154 45.100 -0.488 0.000 0.722 6 G HN 0.690 nan 8.290 nan 0.000 0.925 7 T N -0.227 113.907 114.554 -0.701 0.000 1.616 7 T HA 0.094 4.444 4.350 0.000 0.000 0.650 7 T C 0.065 174.686 174.700 -0.131 0.000 0.943 7 T CA 0.282 62.188 62.100 -0.324 0.000 3.446 7 T CB -1.334 67.365 68.868 -0.283 0.000 2.003 7 T HN 1.149 nan 8.240 nan 0.000 0.436 8 G N 3.075 111.840 108.800 -0.058 0.000 2.487 8 G HA2 0.683 4.643 3.960 0.000 0.000 0.314 8 G HA3 0.683 4.643 3.960 0.000 0.000 0.314 8 G C -0.491 174.406 174.900 -0.006 0.000 1.267 8 G CA -0.851 44.229 45.100 -0.033 0.000 0.937 8 G HN 0.631 nan 8.290 nan 0.000 0.481 9 R N 1.006 121.505 120.500 -0.001 0.000 2.621 9 R HA 0.722 5.063 4.340 0.000 0.000 0.292 9 R C -0.839 175.468 176.300 0.012 0.000 0.969 9 R CA -1.072 55.033 56.100 0.009 0.000 0.887 9 R CB 2.723 33.029 30.300 0.011 0.000 1.180 9 R HN 0.563 nan 8.270 nan 0.000 0.450 10 R N 1.627 122.137 120.500 0.018 0.000 2.522 10 R HA 0.107 4.447 4.340 0.000 0.000 0.273 10 R C -1.359 174.954 176.300 0.021 0.000 1.133 10 R CA -0.754 55.358 56.100 0.019 0.000 0.969 10 R CB 0.882 31.195 30.300 0.023 0.000 1.235 10 R HN 0.551 nan 8.270 nan 0.000 0.433 11 K N 3.867 124.277 120.400 0.018 0.000 4.075 11 K HA -0.277 4.043 4.320 0.000 0.000 0.278 11 K C -0.905 175.706 176.600 0.018 0.000 0.862 11 K CA 1.678 57.975 56.287 0.017 0.000 0.762 11 K CB -0.745 31.765 32.500 0.017 0.000 1.660 11 K HN 0.972 nan 8.250 nan 0.000 0.437 12 E N -1.605 118.605 120.200 0.017 0.000 2.222 12 E HA -0.243 4.107 4.350 0.000 0.000 0.189 12 E C -1.205 175.406 176.600 0.019 0.000 1.415 12 E CA 0.838 57.248 56.400 0.016 0.000 0.689 12 E CB -1.003 28.706 29.700 0.015 0.000 1.107 12 E HN 0.650 nan 8.360 nan 0.000 0.350 13 A N 0.945 123.777 122.820 0.020 0.000 2.511 13 A HA 0.495 4.816 4.320 0.000 0.000 0.292 13 A C -0.681 176.916 177.584 0.022 0.000 1.045 13 A CA -0.409 51.642 52.037 0.024 0.000 0.870 13 A CB 1.271 20.290 19.000 0.032 0.000 1.361 13 A HN 0.197 nan 8.150 nan 0.000 0.396 14 V N 0.914 120.837 119.914 0.016 0.000 2.617 14 V HA 0.817 4.937 4.120 0.000 0.000 0.298 14 V C 0.676 176.772 176.094 0.003 0.000 1.048 14 V CA 0.048 62.356 62.300 0.013 0.000 0.964 14 V CB 1.682 33.513 31.823 0.014 0.000 1.004 14 V HN 1.616 nan 8.190 nan 0.000 0.466 15 A N 4.046 126.867 122.820 0.002 0.000 2.375 15 A HA 0.595 4.916 4.320 0.000 0.000 0.291 15 A C -0.152 177.412 177.584 -0.033 0.000 1.160 15 A CA -0.696 51.329 52.037 -0.019 0.000 0.747 15 A CB 0.617 19.618 19.000 0.002 0.000 1.170 15 A HN 0.770 nan 8.150 nan 0.000 0.458 16 R N 1.955 122.378 120.500 -0.127 0.000 2.248 16 R HA 0.403 4.743 4.340 0.000 0.000 0.337 16 R C -0.835 175.213 176.300 -0.420 0.000 1.085 16 R CA -0.040 55.908 56.100 -0.253 0.000 0.934 16 R CB 0.659 30.689 30.300 -0.449 0.000 1.034 16 R HN 0.511 nan 8.270 nan 0.000 0.465 17 V N 5.443 125.244 119.914 -0.188 0.000 2.427 17 V HA 0.432 4.552 4.120 0.000 0.000 0.286 17 V C -0.216 175.861 176.094 -0.029 0.000 1.034 17 V CA -0.452 61.767 62.300 -0.136 0.000 0.893 17 V CB 1.150 32.970 31.823 -0.005 0.000 0.982 17 V HN 0.581 nan 8.190 nan 0.000 0.452 18 F N 4.588 124.635 119.950 0.161 0.000 2.579 18 F HA 0.534 5.061 4.527 0.000 0.000 0.325 18 F C -0.320 175.583 175.800 0.172 0.000 1.162 18 F CA -0.739 57.378 58.000 0.194 0.000 0.946 18 F CB 1.840 40.971 39.000 0.219 0.000 1.211 18 F HN 0.230 nan 8.300 nan 0.000 0.447 19 L N 5.320 126.776 121.223 0.389 0.000 2.277 19 L HA 0.531 4.872 4.340 0.000 0.000 0.284 19 L C -0.456 176.637 176.870 0.371 0.000 1.028 19 L CA -0.438 54.577 54.840 0.293 0.000 0.835 19 L CB 1.217 43.341 42.059 0.107 0.000 1.215 19 L HN 0.612 nan 8.230 nan 0.000 0.425 20 R N 4.109 124.798 120.500 0.316 0.000 2.562 20 R HA 0.415 4.755 4.340 0.000 0.000 0.298 20 R C -2.545 173.871 176.300 0.192 0.000 0.961 20 R CA -2.001 54.223 56.100 0.207 0.000 0.881 20 R CB 1.602 31.963 30.300 0.101 0.000 1.159 20 R HN 0.229 nan 8.270 nan 0.000 0.450 21 P HA 0.030 nan 4.420 nan 0.000 0.264 21 P C -0.403 176.831 177.300 -0.109 0.000 1.236 21 P CA 0.328 63.320 63.100 -0.180 0.000 0.811 21 P CB 0.828 32.417 31.700 -0.185 0.000 0.840 22 G N 2.772 111.510 108.800 -0.103 0.000 3.085 22 G HA2 0.091 4.051 3.960 0.000 0.000 0.264 22 G HA3 0.091 4.051 3.960 0.000 0.000 0.264 22 G C 0.576 175.442 174.900 -0.057 0.000 1.206 22 G CA -0.304 44.766 45.100 -0.049 0.000 0.809 22 G HN 0.361 nan 8.290 nan 0.000 0.592 23 N N -0.284 118.403 118.700 -0.021 0.000 2.207 23 N HA 0.141 4.881 4.740 0.000 0.000 0.182 23 N C 0.917 176.425 175.510 -0.003 0.000 1.020 23 N CA 1.630 54.670 53.050 -0.016 0.000 0.858 23 N CB 0.244 38.730 38.487 -0.003 0.000 0.991 23 N HN 1.314 nan 8.380 nan 0.000 0.427 24 G N 1.279 110.090 108.800 0.018 0.000 2.327 24 G HA2 -0.004 3.957 3.960 0.000 0.000 0.234 24 G HA3 -0.004 3.957 3.960 0.000 0.000 0.234 24 G C -1.210 173.706 174.900 0.026 0.000 1.884 24 G CA -0.656 44.461 45.100 0.028 0.000 1.132 24 G HN 0.251 nan 8.290 nan 0.000 0.633 25 K N 0.005 120.430 120.400 0.042 0.000 2.498 25 K HA 0.667 4.987 4.320 0.000 0.000 0.254 25 K C -0.590 176.053 176.600 0.073 0.000 0.933 25 K CA -0.973 55.346 56.287 0.053 0.000 0.806 25 K CB 3.279 35.818 32.500 0.066 0.000 1.301 25 K HN 0.151 nan 8.250 nan 0.000 0.432 26 V N 2.094 122.058 119.914 0.085 0.000 2.357 26 V HA 0.354 4.474 4.120 0.000 0.000 0.284 26 V C -0.530 175.710 176.094 0.243 0.000 1.018 26 V CA -0.639 61.743 62.300 0.136 0.000 0.841 26 V CB 1.461 33.301 31.823 0.028 0.000 0.991 26 V HN 0.767 nan 8.190 nan 0.000 0.437 27 T N 4.487 119.182 114.554 0.234 0.000 2.770 27 T HA 0.600 4.950 4.350 0.000 0.000 0.283 27 T C -0.350 174.450 174.700 0.166 0.000 0.988 27 T CA -0.432 61.803 62.100 0.225 0.000 0.957 27 T CB 1.586 70.614 68.868 0.265 0.000 0.930 27 T HN 0.327 nan 8.240 nan 0.000 0.443 28 V N 4.051 124.004 119.914 0.065 0.000 2.448 28 V HA 0.394 4.515 4.120 0.000 0.000 0.295 28 V C 0.752 176.675 176.094 -0.284 0.000 1.025 28 V CA -0.885 61.342 62.300 -0.122 0.000 0.859 28 V CB 1.241 32.988 31.823 -0.127 0.000 0.988 28 V HN 1.026 nan 8.190 nan 0.000 0.431 29 N N 3.783 122.302 118.700 -0.302 0.000 2.710 29 N HA -0.236 4.504 4.740 0.000 0.000 0.249 29 N C 1.088 176.514 175.510 -0.140 0.000 1.059 29 N CA 1.904 54.792 53.050 -0.270 0.000 0.720 29 N CB -0.896 37.327 38.487 -0.439 0.000 0.983 29 N HN 1.532 nan 8.380 nan 0.000 0.544 30 G N -2.201 106.594 108.800 -0.008 0.000 2.199 30 G HA2 -0.350 3.610 3.960 0.000 0.000 0.254 30 G HA3 -0.350 3.610 3.960 0.000 0.000 0.254 30 G C -0.076 174.841 174.900 0.029 0.000 0.982 30 G CA 0.596 45.729 45.100 0.055 0.000 0.632 30 G HN 0.685 nan 8.290 nan 0.000 0.529 31 Q N 0.203 119.992 119.800 -0.018 0.000 2.348 31 Q HA 0.431 4.771 4.340 0.000 0.000 0.271 31 Q C -0.852 175.190 176.000 0.071 0.000 1.067 31 Q CA -0.914 54.898 55.803 0.016 0.000 0.839 31 Q CB 1.224 29.958 28.738 -0.006 0.000 1.354 31 Q HN 0.201 nan 8.270 nan 0.000 0.447 32 D N 1.472 121.932 120.400 0.100 0.000 2.493 32 D HA -0.107 4.533 4.640 0.000 0.000 0.240 32 D C 0.723 177.160 176.300 0.228 0.000 1.142 32 D CA 0.417 54.513 54.000 0.161 0.000 0.872 32 D CB 0.535 41.417 40.800 0.136 0.000 1.173 32 D HN 0.525 nan 8.370 nan 0.000 0.467 33 F N 4.744 124.790 119.950 0.159 0.000 2.063 33 F HA -0.330 4.197 4.527 0.001 0.000 0.298 33 F C 1.615 177.632 175.800 0.363 0.000 1.105 33 F CA 1.803 59.970 58.000 0.278 0.000 1.215 33 F CB -0.119 39.019 39.000 0.231 0.000 0.972 33 F HN 0.403 nan 8.300 nan 0.000 0.483 34 N N 0.070 118.996 118.700 0.376 0.000 2.571 34 N HA -0.075 4.665 4.740 0.000 0.000 0.189 34 N C 1.432 177.014 175.510 0.121 0.000 1.154 34 N CA 0.962 54.149 53.050 0.229 0.000 0.907 34 N CB -0.226 38.404 38.487 0.238 0.000 0.977 34 N HN 0.530 nan 8.380 nan 0.000 0.449 35 E N -0.987 119.275 120.200 0.103 0.000 2.251 35 E HA 0.023 4.373 4.350 0.000 0.000 0.194 35 E C 1.114 177.713 176.600 -0.001 0.000 0.964 35 E CA 0.069 56.500 56.400 0.052 0.000 0.868 35 E CB -0.067 29.670 29.700 0.061 0.000 0.828 35 E HN 0.263 nan 8.360 nan 0.000 0.481 36 Y N -0.464 119.694 120.300 -0.237 0.000 2.509 36 Y HA 0.089 4.639 4.550 0.000 0.000 0.293 36 Y C -0.224 175.275 175.900 -0.667 0.000 1.133 36 Y CA 0.697 58.493 58.100 -0.507 0.000 1.283 36 Y CB 0.221 38.212 38.460 -0.780 0.000 1.001 36 Y HN -0.044 nan 8.280 nan 0.000 0.555 37 F N 0.854 120.632 119.950 -0.285 0.000 2.542 37 F HA 0.336 4.864 4.527 0.001 0.000 0.323 37 F C -0.162 175.517 175.800 -0.203 0.000 1.411 37 F CA -0.756 57.038 58.000 -0.343 0.000 1.124 37 F CB 0.023 38.768 39.000 -0.426 0.000 1.331 37 F HN -0.265 nan 8.300 nan 0.000 0.560 38 Q N 0.441 120.221 119.800 -0.033 0.000 2.286 38 Q HA 0.425 4.765 4.340 0.000 0.000 0.257 38 Q C 1.193 177.183 176.000 -0.016 0.000 0.941 38 Q CA 0.535 56.330 55.803 -0.013 0.000 0.912 38 Q CB 1.467 30.191 28.738 -0.022 0.000 1.192 38 Q HN 0.830 nan 8.270 nan 0.000 0.410 39 G N 2.447 111.245 108.800 -0.003 0.000 2.205 39 G HA2 -0.288 3.673 3.960 0.000 0.000 0.261 39 G HA3 -0.288 3.673 3.960 0.000 0.000 0.261 39 G C 0.133 175.027 174.900 -0.010 0.000 0.980 39 G CA -0.282 44.814 45.100 -0.008 0.000 0.632 39 G HN 0.538 nan 8.290 nan 0.000 0.533 40 L N 1.958 123.176 121.223 -0.008 0.000 2.433 40 L HA 0.203 4.544 4.340 0.000 0.000 0.284 40 L C 2.215 179.068 176.870 -0.029 0.000 1.120 40 L CA -0.558 54.271 54.840 -0.017 0.000 0.879 40 L CB 0.924 42.981 42.059 -0.004 0.000 1.232 40 L HN 0.028 nan 8.230 nan 0.000 0.454 41 V N 3.385 123.285 119.914 -0.023 0.000 2.231 41 V HA -0.297 3.823 4.120 0.000 0.000 0.248 41 V C 2.240 178.317 176.094 -0.029 0.000 1.054 41 V CA 1.865 64.153 62.300 -0.020 0.000 1.015 41 V CB -0.591 31.224 31.823 -0.014 0.000 0.638 41 V HN 0.791 nan 8.190 nan 0.000 0.444 42 R N -0.383 120.093 120.500 -0.039 0.000 2.339 42 R HA 0.105 4.445 4.340 0.000 0.000 0.199 42 R C 2.237 178.486 176.300 -0.084 0.000 1.018 42 R CA 0.586 56.659 56.100 -0.046 0.000 1.036 42 R CB -0.438 29.840 30.300 -0.036 0.000 0.899 42 R HN 0.577 nan 8.270 nan 0.000 0.473 43 A N 0.775 123.521 122.820 -0.124 0.000 1.881 43 A HA -0.235 4.086 4.320 0.000 0.000 0.219 43 A C 2.157 179.680 177.584 -0.102 0.000 1.215 43 A CA 2.193 54.082 52.037 -0.247 0.000 0.648 43 A CB -0.866 17.998 19.000 -0.225 0.000 0.832 43 A HN 0.175 nan 8.150 nan 0.000 0.455 44 V N -0.015 119.895 119.914 -0.006 0.000 2.428 44 V HA -0.366 3.755 4.120 0.000 0.000 0.255 44 V C 2.898 178.985 176.094 -0.010 0.000 1.080 44 V CA 2.154 64.474 62.300 0.033 0.000 1.083 44 V CB -1.829 30.003 31.823 0.015 0.000 0.665 44 V HN 0.715 nan 8.190 nan 0.000 0.461 45 A N 0.313 123.113 122.820 -0.034 0.000 1.971 45 A HA -0.268 4.052 4.320 0.000 0.000 0.222 45 A C 2.480 180.018 177.584 -0.076 0.000 1.182 45 A CA 2.635 54.646 52.037 -0.043 0.000 0.649 45 A CB -0.856 18.121 19.000 -0.038 0.000 0.818 45 A HN 0.742 nan 8.150 nan 0.000 0.458 46 A N -0.190 122.595 122.820 -0.058 0.000 1.883 46 A HA -0.095 4.225 4.320 0.000 0.000 0.217 46 A C 2.034 179.507 177.584 -0.185 0.000 1.186 46 A CA 1.615 53.604 52.037 -0.080 0.000 0.624 46 A CB -0.644 18.395 19.000 0.065 0.000 0.822 46 A HN 0.558 nan 8.150 nan 0.000 0.444 47 L N -0.828 120.272 121.223 -0.205 0.000 2.551 47 L HA -0.079 4.261 4.340 0.000 0.000 0.228 47 L C 2.232 178.969 176.870 -0.221 0.000 1.153 47 L CA 0.922 55.619 54.840 -0.238 0.000 0.851 47 L CB -0.545 41.372 42.059 -0.237 0.000 0.959 47 L HN 0.404 nan 8.230 nan 0.000 0.451 48 E N 1.435 121.507 120.200 -0.214 0.000 2.114 48 E HA -0.202 4.148 4.350 0.000 0.000 0.199 48 E C -0.531 175.877 176.600 -0.320 0.000 1.008 48 E CA 1.770 58.055 56.400 -0.191 0.000 0.810 48 E CB -0.844 28.800 29.700 -0.093 0.000 0.739 48 E HN 0.339 nan 8.360 nan 0.000 0.456 49 P HA -0.154 nan 4.420 nan 0.000 0.222 49 P C 1.173 178.283 177.300 -0.318 0.000 1.147 49 P CA 1.141 63.842 63.100 -0.664 0.000 0.790 49 P CB 0.059 31.316 31.700 -0.739 0.000 0.780 50 L N -0.394 120.668 121.223 -0.268 0.000 2.071 50 L HA 0.053 4.393 4.340 0.000 0.000 0.201 50 L C 2.762 179.555 176.870 -0.129 0.000 1.076 50 L CA 1.001 55.720 54.840 -0.202 0.000 0.755 50 L CB -0.826 41.126 42.059 -0.179 0.000 0.915 50 L HN -0.196 nan 8.230 nan 0.000 0.445 51 R N 0.445 120.886 120.500 -0.098 0.000 2.397 51 R HA -0.112 4.229 4.340 0.000 0.000 0.213 51 R C 2.087 178.372 176.300 -0.026 0.000 1.102 51 R CA 0.728 56.799 56.100 -0.048 0.000 1.040 51 R CB -0.351 29.929 30.300 -0.034 0.000 0.844 51 R HN 0.377 nan 8.270 nan 0.000 0.478 52 A N 0.726 123.524 122.820 -0.037 0.000 1.929 52 A HA -0.073 4.247 4.320 0.000 0.000 0.216 52 A C 1.923 179.485 177.584 -0.037 0.000 1.176 52 A CA 1.324 53.366 52.037 0.008 0.000 0.628 52 A CB 0.115 19.156 19.000 0.069 0.000 0.816 52 A HN 0.229 nan 8.150 nan 0.000 0.444 53 V N -4.301 115.550 119.914 -0.106 0.000 3.214 53 V HA 0.245 4.365 4.120 0.000 0.000 0.330 53 V C -0.277 175.801 176.094 -0.028 0.000 1.403 53 V CA 0.193 62.422 62.300 -0.117 0.000 1.143 53 V CB -0.592 30.998 31.823 -0.387 0.000 1.098 53 V HN 0.457 nan 8.190 nan 0.000 0.463 54 D N 1.035 121.427 120.400 -0.012 0.000 2.772 54 D HA -0.209 4.431 4.640 0.000 0.000 0.233 54 D C 0.882 177.208 176.300 0.044 0.000 1.143 54 D CA 1.106 55.117 54.000 0.018 0.000 0.700 54 D CB -1.047 39.772 40.800 0.033 0.000 1.076 54 D HN 0.841 nan 8.370 nan 0.000 0.430 55 A N 0.188 123.032 122.820 0.039 0.000 2.545 55 A HA 0.226 4.546 4.320 0.000 0.000 0.277 55 A C 0.800 178.461 177.584 0.128 0.000 1.301 55 A CA -0.335 51.777 52.037 0.124 0.000 0.935 55 A CB 0.423 19.520 19.000 0.163 0.000 1.093 55 A HN 0.321 nan 8.150 nan 0.000 0.519 56 L N 0.890 122.145 121.223 0.052 0.000 2.416 56 L HA 0.457 4.798 4.340 0.000 0.000 0.272 56 L C 0.675 177.575 176.870 0.050 0.000 1.161 56 L CA 1.743 56.604 54.840 0.035 0.000 0.845 56 L CB -0.109 41.948 42.059 -0.002 0.000 1.119 56 L HN 0.827 nan 8.230 nan 0.000 0.464 57 G N 5.477 114.309 108.800 0.053 0.000 2.460 57 G HA2 -0.282 3.678 3.960 0.000 0.000 0.259 57 G HA3 -0.282 3.678 3.960 0.000 0.000 0.259 57 G C 0.419 175.313 174.900 -0.009 0.000 0.959 57 G CA 0.753 45.868 45.100 0.025 0.000 1.330 57 G HN 1.029 nan 8.290 nan 0.000 0.451 58 R N -0.263 120.206 120.500 -0.050 0.000 2.018 58 R HA 0.170 4.510 4.340 0.000 0.000 0.108 58 R C -0.299 175.653 176.300 -0.579 0.000 0.740 58 R CA 0.059 55.976 56.100 -0.306 0.000 1.958 58 R CB 0.148 30.229 30.300 -0.366 0.000 1.268 58 R HN 0.420 nan 8.270 nan 0.000 0.480 59 F N 0.083 120.007 119.950 -0.043 0.000 2.631 59 F HA 0.528 5.055 4.527 0.000 0.000 0.328 59 F C -0.089 175.706 175.800 -0.009 0.000 1.067 59 F CA -0.811 57.170 58.000 -0.031 0.000 0.969 59 F CB 1.563 40.536 39.000 -0.043 0.000 1.332 59 F HN -0.186 nan 8.300 nan 0.000 0.490 60 D N -0.477 120.062 120.400 0.231 0.000 2.414 60 D HA 0.759 5.400 4.640 0.000 0.000 0.241 60 D C -1.422 174.991 176.300 0.188 0.000 1.008 60 D CA -0.529 53.565 54.000 0.156 0.000 1.001 60 D CB 1.971 42.844 40.800 0.121 0.000 1.277 60 D HN 0.664 nan 8.370 nan 0.000 0.538 61 A N 1.798 124.720 122.820 0.170 0.000 2.605 61 A HA 0.269 4.589 4.320 0.000 0.000 0.293 61 A C -1.660 176.082 177.584 0.262 0.000 1.216 61 A CA -0.519 51.626 52.037 0.180 0.000 0.742 61 A CB 0.080 19.126 19.000 0.076 0.000 1.170 61 A HN 0.498 nan 8.150 nan 0.000 0.443 62 Y N 4.354 124.767 120.300 0.188 0.000 2.600 62 Y HA 0.563 5.113 4.550 0.000 0.000 0.351 62 Y C -0.538 175.437 175.900 0.125 0.000 1.042 62 Y CA -1.095 57.122 58.100 0.196 0.000 1.333 62 Y CB -0.089 38.553 38.460 0.303 0.000 1.172 62 Y HN 0.512 nan 8.280 nan 0.000 0.517 63 I N 5.642 126.089 120.570 -0.204 0.000 2.441 63 I HA 0.372 4.542 4.170 0.000 0.000 0.295 63 I C -0.068 175.781 176.117 -0.448 0.000 0.994 63 I CA -0.570 60.531 61.300 -0.331 0.000 1.144 63 I CB 2.048 39.998 38.000 -0.083 0.000 1.314 63 I HN 0.415 nan 8.210 nan 0.000 0.445 64 T N 4.699 118.972 114.554 -0.468 0.000 2.942 64 T HA 0.686 5.036 4.350 0.000 0.000 0.289 64 T C -0.863 173.699 174.700 -0.230 0.000 1.044 64 T CA -0.689 61.188 62.100 -0.370 0.000 1.023 64 T CB 2.671 71.319 68.868 -0.367 0.000 1.123 64 T HN 0.381 nan 8.240 nan 0.000 0.512 65 V N 0.750 120.556 119.914 -0.179 0.000 3.077 65 V HA 0.784 4.905 4.120 0.000 0.000 0.299 65 V C -1.711 174.344 176.094 -0.065 0.000 1.276 65 V CA -0.781 61.464 62.300 -0.091 0.000 0.993 65 V CB 2.252 34.055 31.823 -0.033 0.000 1.076 65 V HN 0.930 nan 8.190 nan 0.000 0.434 66 R N 3.455 123.938 120.500 -0.028 0.000 2.808 66 R HA 0.777 5.118 4.340 0.000 0.000 0.272 66 R C 0.114 176.419 176.300 0.008 0.000 0.995 66 R CA 0.503 56.594 56.100 -0.014 0.000 0.917 66 R CB 2.052 32.340 30.300 -0.020 0.000 1.217 66 R HN 2.297 nan 8.270 nan 0.000 0.471 67 G N 0.662 109.470 108.800 0.012 0.000 2.877 67 G HA2 0.161 4.121 3.960 0.000 0.000 0.279 67 G HA3 0.161 4.121 3.960 0.000 0.000 0.279 67 G C 0.471 175.387 174.900 0.027 0.000 1.431 67 G CA -0.259 44.852 45.100 0.018 0.000 0.883 67 G HN 1.552 nan 8.290 nan 0.000 0.547 68 G N -1.066 107.748 108.800 0.023 0.000 2.574 68 G HA2 0.438 4.399 3.960 0.000 0.000 0.282 68 G HA3 0.438 4.399 3.960 0.000 0.000 0.282 68 G C 1.074 175.990 174.900 0.025 0.000 1.257 68 G CA 1.180 46.295 45.100 0.025 0.000 0.956 68 G HN 2.723 nan 8.290 nan 0.000 0.560 69 G N -1.720 107.097 108.800 0.028 0.000 2.524 69 G HA2 0.617 4.577 3.960 0.000 0.000 0.310 69 G HA3 0.617 4.577 3.960 0.000 0.000 0.310 69 G C 0.545 175.466 174.900 0.034 0.000 1.279 69 G CA 0.432 45.544 45.100 0.020 0.000 0.974 69 G HN 0.701 nan 8.290 nan 0.000 0.484 70 K N 0.205 120.613 120.400 0.013 0.000 2.160 70 K HA -0.112 4.208 4.320 0.000 0.000 0.206 70 K C 1.695 178.339 176.600 0.074 0.000 1.047 70 K CA 1.626 57.931 56.287 0.029 0.000 0.930 70 K CB -0.015 32.432 32.500 -0.088 0.000 0.720 70 K HN 0.361 nan 8.250 nan 0.000 0.450 71 S N -0.317 115.401 115.700 0.029 0.000 2.768 71 S HA 0.141 4.612 4.470 0.000 0.000 0.246 71 S C 0.827 175.438 174.600 0.019 0.000 1.006 71 S CA 0.130 58.339 58.200 0.016 0.000 1.075 71 S CB 0.901 64.102 63.200 0.001 0.000 0.786 71 S HN 0.519 nan 8.310 nan 0.000 0.468 72 G N 0.793 109.615 108.800 0.038 0.000 2.647 72 G HA2 0.022 3.982 3.960 0.000 0.000 0.212 72 G HA3 0.022 3.982 3.960 0.000 0.000 0.212 72 G C 0.878 175.811 174.900 0.055 0.000 1.540 72 G CA -0.209 44.913 45.100 0.036 0.000 0.608 72 G HN 0.347 nan 8.290 nan 0.000 1.094 73 Q N 0.396 120.249 119.800 0.089 0.000 2.173 73 Q HA -0.129 4.211 4.340 0.000 0.000 0.208 73 Q C 2.447 178.527 176.000 0.135 0.000 0.989 73 Q CA 1.539 57.421 55.803 0.131 0.000 0.872 73 Q CB -0.327 28.540 28.738 0.215 0.000 0.909 73 Q HN 0.614 nan 8.270 nan 0.000 0.420 74 I N 0.897 121.527 120.570 0.099 0.000 2.053 74 I HA -0.359 3.811 4.170 0.000 0.000 0.236 74 I C 1.690 177.811 176.117 0.006 0.000 1.038 74 I CA 1.876 63.169 61.300 -0.011 0.000 1.304 74 I CB -0.547 37.401 38.000 -0.087 0.000 1.023 74 I HN 0.164 nan 8.210 nan 0.000 0.395 75 D N 0.696 121.101 120.400 0.008 0.000 2.158 75 D HA -0.203 4.437 4.640 0.000 0.000 0.197 75 D C 2.208 178.516 176.300 0.013 0.000 0.995 75 D CA 1.675 55.681 54.000 0.010 0.000 0.846 75 D CB -0.133 40.680 40.800 0.022 0.000 0.941 75 D HN 0.440 nan 8.370 nan 0.000 0.456 76 A N 0.202 123.040 122.820 0.030 0.000 1.883 76 A HA -0.204 4.117 4.320 0.000 0.000 0.217 76 A C 2.190 179.784 177.584 0.018 0.000 1.186 76 A CA 1.198 53.252 52.037 0.029 0.000 0.624 76 A CB -0.753 18.274 19.000 0.045 0.000 0.822 76 A HN 0.220 nan 8.150 nan 0.000 0.444 77 I N -0.729 119.865 120.570 0.041 0.000 2.133 77 I HA -0.251 3.919 4.170 0.000 0.000 0.238 77 I C 2.563 178.661 176.117 -0.030 0.000 1.074 77 I CA 1.610 62.929 61.300 0.032 0.000 1.342 77 I CB -0.325 37.743 38.000 0.113 0.000 1.053 77 I HN 0.286 nan 8.210 nan 0.000 0.404 78 K N 1.129 121.499 120.400 -0.050 0.000 2.097 78 K HA -0.275 4.045 4.320 0.000 0.000 0.214 78 K C 2.141 178.652 176.600 -0.148 0.000 1.052 78 K CA 1.983 58.189 56.287 -0.135 0.000 0.932 78 K CB -0.614 31.814 32.500 -0.121 0.000 0.716 78 K HN 0.269 nan 8.250 nan 0.000 0.455 79 L N 0.444 121.625 121.223 -0.069 0.000 1.988 79 L HA -0.101 4.239 4.340 0.000 0.000 0.207 79 L C 2.366 179.195 176.870 -0.068 0.000 1.071 79 L CA 2.356 57.169 54.840 -0.045 0.000 0.744 79 L CB -1.752 40.302 42.059 -0.008 0.000 0.893 79 L HN 0.388 nan 8.230 nan 0.000 0.433 80 G N 0.772 109.535 108.800 -0.063 0.000 2.599 80 G HA2 -0.359 3.601 3.960 0.000 0.000 0.219 80 G HA3 -0.359 3.601 3.960 0.000 0.000 0.219 80 G C 1.684 176.528 174.900 -0.093 0.000 1.193 80 G CA 1.515 46.568 45.100 -0.079 0.000 0.778 80 G HN 0.488 nan 8.290 nan 0.000 0.589 81 I N 1.546 122.055 120.570 -0.102 0.000 2.113 81 I HA -0.310 3.860 4.170 0.000 0.000 0.242 81 I C 3.346 179.371 176.117 -0.152 0.000 1.064 81 I CA 1.377 62.596 61.300 -0.134 0.000 1.320 81 I CB -0.370 37.520 38.000 -0.183 0.000 1.028 81 I HN 0.288 nan 8.210 nan 0.000 0.406 82 A N 0.555 123.280 122.820 -0.158 0.000 1.865 82 A HA -0.252 4.069 4.320 0.000 0.000 0.217 82 A C 2.404 179.946 177.584 -0.070 0.000 1.191 82 A CA 1.818 53.782 52.037 -0.121 0.000 0.623 82 A CB -0.700 18.251 19.000 -0.081 0.000 0.826 82 A HN 0.334 nan 8.150 nan 0.000 0.444 83 R N -0.871 119.588 120.500 -0.069 0.000 2.152 83 R HA -0.093 4.248 4.340 0.000 0.000 0.232 83 R C 2.312 178.572 176.300 -0.066 0.000 1.117 83 R CA 1.095 57.156 56.100 -0.065 0.000 0.981 83 R CB -0.346 29.898 30.300 -0.092 0.000 0.870 83 R HN 0.556 nan 8.270 nan 0.000 0.451 84 A N 0.505 123.284 122.820 -0.070 0.000 1.970 84 A HA -0.065 4.255 4.320 0.000 0.000 0.216 84 A C 1.876 179.430 177.584 -0.049 0.000 1.170 84 A CA 0.505 52.529 52.037 -0.021 0.000 0.645 84 A CB -0.154 18.871 19.000 0.041 0.000 0.816 84 A HN 0.134 nan 8.150 nan 0.000 0.447 85 L N -0.094 121.079 121.223 -0.083 0.000 2.349 85 L HA -0.111 4.230 4.340 0.000 0.000 0.220 85 L C 2.299 179.212 176.870 0.073 0.000 1.130 85 L CA 1.230 56.031 54.840 -0.065 0.000 0.791 85 L CB -0.420 41.563 42.059 -0.127 0.000 0.918 85 L HN 0.213 nan 8.230 nan 0.000 0.444 86 V N -1.502 118.433 119.914 0.035 0.000 2.407 86 V HA -0.214 3.906 4.120 0.000 0.000 0.245 86 V C 2.481 178.573 176.094 -0.005 0.000 1.041 86 V CA 0.977 63.306 62.300 0.049 0.000 1.040 86 V CB -0.431 31.409 31.823 0.029 0.000 0.671 86 V HN 0.420 nan 8.190 nan 0.000 0.455 87 Q N -0.711 119.075 119.800 -0.023 0.000 2.112 87 Q HA -0.264 4.077 4.340 0.000 0.000 0.206 87 Q C 2.083 177.983 176.000 -0.167 0.000 0.987 87 Q CA 2.167 57.953 55.803 -0.029 0.000 0.858 87 Q CB -0.594 28.199 28.738 0.091 0.000 0.905 87 Q HN 0.757 nan 8.270 nan 0.000 0.420 88 Y N 0.880 120.884 120.300 -0.492 0.000 2.109 88 Y HA -0.128 4.422 4.550 0.000 0.000 0.285 88 Y C 0.704 176.464 175.900 -0.233 0.000 1.131 88 Y CA 1.584 59.373 58.100 -0.518 0.000 1.121 88 Y CB 0.100 38.313 38.460 -0.412 0.000 0.987 88 Y HN 0.127 nan 8.280 nan 0.000 0.495 89 N N 0.096 118.653 118.700 -0.238 0.000 2.640 89 N HA 0.238 4.978 4.740 0.000 0.000 0.262 89 N C -2.377 172.971 175.510 -0.269 0.000 1.174 89 N CA -2.318 50.443 53.050 -0.482 0.000 0.791 89 N CB 1.383 39.214 38.487 -1.093 0.000 1.279 89 N HN -0.107 nan 8.380 nan 0.000 0.535 90 P HA -0.148 nan 4.420 nan 0.000 0.217 90 P C 0.189 177.459 177.300 -0.050 0.000 1.151 90 P CA 1.306 64.368 63.100 -0.063 0.000 0.849 90 P CB 0.360 32.024 31.700 -0.060 0.000 0.787 91 D N -1.721 118.602 120.400 -0.128 0.000 2.389 91 D HA -0.160 4.480 4.640 0.000 0.000 0.221 91 D C 1.750 178.053 176.300 0.004 0.000 0.974 91 D CA 0.696 54.641 54.000 -0.091 0.000 0.923 91 D CB -0.854 39.855 40.800 -0.152 0.000 0.892 91 D HN 0.382 nan 8.370 nan 0.000 0.518 92 Y N 0.370 120.663 120.300 -0.012 0.000 2.352 92 Y HA -0.121 4.430 4.550 0.000 0.000 0.292 92 Y C 2.275 178.182 175.900 0.012 0.000 1.136 92 Y CA 0.191 58.295 58.100 0.006 0.000 1.227 92 Y CB 0.136 38.601 38.460 0.009 0.000 0.991 92 Y HN -0.067 nan 8.280 nan 0.000 0.545 93 R N 0.201 120.800 120.500 0.164 0.000 2.140 93 R HA -0.287 4.054 4.340 0.000 0.000 0.250 93 R C 2.510 178.856 176.300 0.077 0.000 1.150 93 R CA 1.306 57.462 56.100 0.095 0.000 0.966 93 R CB -0.767 29.566 30.300 0.056 0.000 0.869 93 R HN 0.331 nan 8.270 nan 0.000 0.445 94 A N 1.271 124.138 122.820 0.077 0.000 2.009 94 A HA -0.243 4.078 4.320 0.000 0.000 0.222 94 A C 1.790 179.406 177.584 0.054 0.000 1.175 94 A CA 1.824 53.895 52.037 0.057 0.000 0.651 94 A CB -0.249 18.786 19.000 0.058 0.000 0.815 94 A HN 0.310 nan 8.150 nan 0.000 0.459 95 K N -2.068 118.378 120.400 0.078 0.000 2.355 95 K HA 0.283 4.603 4.320 0.000 0.000 0.198 95 K C 1.272 177.896 176.600 0.039 0.000 1.039 95 K CA -0.095 56.222 56.287 0.051 0.000 1.075 95 K CB 0.186 32.721 32.500 0.059 0.000 0.870 95 K HN 0.325 nan 8.250 nan 0.000 0.540 96 L N 1.565 122.822 121.223 0.057 0.000 2.185 96 L HA 0.041 4.381 4.340 0.000 0.000 0.198 96 L C 1.702 178.578 176.870 0.010 0.000 1.079 96 L CA 1.702 56.593 54.840 0.085 0.000 0.780 96 L CB -0.051 42.074 42.059 0.110 0.000 0.955 96 L HN -0.126 nan 8.230 nan 0.000 0.462 97 K N -0.524 119.879 120.400 0.005 0.000 2.209 97 K HA -0.115 4.205 4.320 0.000 0.000 0.204 97 K C -0.578 175.976 176.600 -0.077 0.000 1.048 97 K CA 1.328 57.595 56.287 -0.033 0.000 0.940 97 K CB -0.962 31.533 32.500 -0.008 0.000 0.729 97 K HN 0.332 nan 8.250 nan 0.000 0.451 98 P HA -0.135 nan 4.420 nan 0.000 0.217 98 P C 0.908 178.119 177.300 -0.149 0.000 1.150 98 P CA 0.847 63.898 63.100 -0.081 0.000 0.832 98 P CB 0.197 31.865 31.700 -0.054 0.000 0.787 99 L N -2.056 119.031 121.223 -0.226 0.000 2.554 99 L HA 0.188 4.528 4.340 0.000 0.000 0.226 99 L C 1.007 177.502 176.870 -0.625 0.000 1.137 99 L CA 1.232 55.808 54.840 -0.439 0.000 0.863 99 L CB -1.790 39.928 42.059 -0.567 0.000 0.985 99 L HN 0.160 nan 8.230 nan 0.000 0.451 100 G N 0.100 108.672 108.800 -0.380 0.000 2.351 100 G HA2 -0.315 3.645 3.960 0.000 0.000 0.297 100 G HA3 -0.315 3.645 3.960 0.000 0.000 0.297 100 G C 0.499 175.253 174.900 -0.243 0.000 1.054 100 G CA 0.191 45.134 45.100 -0.261 0.000 1.123 100 G HN 0.425 nan 8.290 nan 0.000 0.512 101 F N -0.988 118.945 119.950 -0.027 0.000 2.721 101 F HA 0.317 4.844 4.527 0.000 0.000 0.301 101 F C 1.931 177.713 175.800 -0.031 0.000 1.096 101 F CA -0.178 57.802 58.000 -0.033 0.000 1.308 101 F CB 0.463 39.436 39.000 -0.046 0.000 1.086 101 F HN 0.260 nan 8.300 nan 0.000 0.587 102 L N 0.227 121.526 121.223 0.128 0.000 2.848 102 L HA 0.235 4.575 4.340 0.000 0.000 0.240 102 L C -0.155 176.739 176.870 0.040 0.000 1.232 102 L CA 0.064 54.946 54.840 0.070 0.000 1.031 102 L CB -0.351 41.739 42.059 0.051 0.000 1.338 102 L HN -0.087 nan 8.230 nan 0.000 0.509 103 T N -0.140 114.441 114.554 0.044 0.000 2.940 103 T HA 0.630 4.980 4.350 0.000 0.000 0.288 103 T C -0.539 174.179 174.700 0.030 0.000 1.033 103 T CA -0.622 61.493 62.100 0.024 0.000 1.033 103 T CB 2.449 71.322 68.868 0.008 0.000 1.079 103 T HN 0.087 nan 8.240 nan 0.000 0.496 104 R N 1.522 122.033 120.500 0.019 0.000 2.510 104 R HA 0.488 4.828 4.340 0.000 0.000 0.294 104 R C -2.039 174.269 176.300 0.013 0.000 1.056 104 R CA -0.480 55.631 56.100 0.018 0.000 0.918 104 R CB 0.953 31.261 30.300 0.014 0.000 1.187 104 R HN 0.594 nan 8.270 nan 0.000 0.437 105 D N 2.577 122.986 120.400 0.014 0.000 2.168 105 D HA 0.452 5.092 4.640 0.000 0.000 0.246 105 D C -0.159 176.147 176.300 0.010 0.000 1.050 105 D CA -0.244 53.762 54.000 0.010 0.000 0.857 105 D CB 1.702 42.507 40.800 0.009 0.000 1.169 105 D HN 0.679 nan 8.370 nan 0.000 0.453 106 A N 3.968 126.793 122.820 0.008 0.000 3.004 106 A HA 0.018 4.338 4.320 0.000 0.000 0.252 106 A C 1.031 178.620 177.584 0.007 0.000 1.802 106 A CA -0.007 52.034 52.037 0.007 0.000 1.424 106 A CB -0.330 18.674 19.000 0.006 0.000 1.005 106 A HN 0.437 nan 8.150 nan 0.000 0.631 107 R N 0.198 120.702 120.500 0.008 0.000 2.328 107 R HA 0.034 4.374 4.340 0.000 0.000 0.206 107 R C 0.314 176.619 176.300 0.008 0.000 0.990 107 R CA 0.053 56.157 56.100 0.008 0.000 1.085 107 R CB -0.950 29.356 30.300 0.009 0.000 0.998 107 R HN 0.493 nan 8.270 nan 0.000 0.484 108 V N 1.449 121.369 119.914 0.009 0.000 2.953 108 V HA -0.111 4.010 4.120 0.000 0.000 0.304 108 V C 1.244 177.343 176.094 0.008 0.000 1.138 108 V CA -0.041 62.265 62.300 0.009 0.000 1.266 108 V CB 0.332 32.161 31.823 0.010 0.000 0.923 108 V HN -0.084 nan 8.190 nan 0.000 0.505 109 V N 4.099 124.019 119.914 0.009 0.000 2.409 109 V HA 0.019 4.139 4.120 0.000 0.000 0.270 109 V C 0.840 176.939 176.094 0.009 0.000 1.019 109 V CA 0.274 62.579 62.300 0.009 0.000 1.066 109 V CB -0.481 31.348 31.823 0.010 0.000 1.021 109 V HN 0.956 nan 8.190 nan 0.000 0.476 110 E N 4.220 124.425 120.200 0.008 0.000 2.452 110 E HA 0.011 4.361 4.350 0.000 0.000 0.261 110 E C 0.804 177.409 176.600 0.009 0.000 0.987 110 E CA -0.314 56.089 56.400 0.006 0.000 0.926 110 E CB 0.442 30.143 29.700 0.002 0.000 0.934 110 E HN 0.678 nan 8.360 nan 0.000 0.452 111 R N 4.012 124.518 120.500 0.010 0.000 2.538 111 R HA -0.030 4.311 4.340 0.000 0.000 0.282 111 R C -0.444 175.865 176.300 0.014 0.000 1.009 111 R CA 0.118 56.228 56.100 0.015 0.000 1.063 111 R CB 0.512 30.824 30.300 0.019 0.000 0.945 111 R HN 0.286 nan 8.270 nan 0.000 0.414 112 K N 4.630 125.044 120.400 0.025 0.000 2.351 112 K HA 0.005 4.326 4.320 0.000 0.000 0.287 112 K C -0.205 176.413 176.600 0.029 0.000 1.068 112 K CA 0.357 56.661 56.287 0.028 0.000 0.998 112 K CB 0.533 33.059 32.500 0.044 0.000 0.968 112 K HN 0.519 nan 8.250 nan 0.000 0.464 113 K N 2.497 122.885 120.400 -0.021 0.000 2.168 113 K HA 0.055 4.376 4.320 0.000 0.000 0.258 113 K C 0.035 176.601 176.600 -0.058 0.000 1.010 113 K CA -0.375 55.857 56.287 -0.092 0.000 0.929 113 K CB 0.342 32.703 32.500 -0.232 0.000 0.998 113 K HN 0.350 nan 8.250 nan 0.000 0.479 114 Y N -1.774 118.529 120.300 0.006 0.000 2.301 114 Y HA 0.417 4.967 4.550 0.000 0.000 0.328 114 Y C 1.171 177.067 175.900 -0.007 0.000 1.242 114 Y CA -0.361 57.742 58.100 0.005 0.000 1.323 114 Y CB 0.768 39.230 38.460 0.003 0.000 1.266 114 Y HN 0.824 nan 8.280 nan 0.000 0.527 115 G N 0.915 109.815 108.800 0.167 0.000 2.241 115 G HA2 -0.219 3.741 3.960 0.000 0.000 0.244 115 G HA3 -0.219 3.741 3.960 0.000 0.000 0.244 115 G C 0.119 174.986 174.900 -0.054 0.000 0.998 115 G CA 0.090 45.223 45.100 0.054 0.000 0.621 115 G HN 0.587 nan 8.290 nan 0.000 0.519 116 K N -0.641 119.726 120.400 -0.055 0.000 2.211 116 K HA 0.614 4.935 4.320 0.000 0.000 0.237 116 K C 0.244 176.855 176.600 0.017 0.000 1.002 116 K CA -0.929 55.314 56.287 -0.074 0.000 0.885 116 K CB 1.008 33.472 32.500 -0.058 0.000 1.136 116 K HN 0.104 nan 8.250 nan 0.000 0.448 117 H N 0.276 119.353 119.070 0.011 0.000 2.551 117 H HA 0.294 4.850 4.556 0.000 0.000 0.271 117 H C 0.039 175.373 175.328 0.010 0.000 0.984 117 H CA 0.410 56.467 56.048 0.015 0.000 1.164 117 H CB 0.716 30.487 29.762 0.015 0.000 1.437 117 H HN 0.442 nan 8.280 nan 0.000 0.550 118 K N -2.086 118.385 120.400 0.119 0.000 2.260 118 K HA 0.485 4.805 4.320 0.000 0.000 0.254 118 K C 0.272 176.891 176.600 0.032 0.000 0.757 118 K CA 0.104 56.429 56.287 0.064 0.000 0.605 118 K CB 0.290 32.823 32.500 0.056 0.000 1.374 118 K HN -0.152 nan 8.250 nan 0.000 0.346 119 A N 0.637 123.469 122.820 0.019 0.000 2.123 119 A HA 0.064 4.385 4.320 0.000 0.000 0.214 119 A C 1.336 178.914 177.584 -0.009 0.000 1.152 119 A CA 1.059 53.096 52.037 0.001 0.000 0.728 119 A CB -0.087 18.914 19.000 0.002 0.000 0.814 119 A HN 0.368 nan 8.150 nan 0.000 0.464 120 R N -2.085 118.416 120.500 0.003 0.000 3.372 120 R HA 0.184 4.524 4.340 0.000 0.000 0.150 120 R C 0.206 176.510 176.300 0.007 0.000 0.739 120 R CA -0.439 55.659 56.100 -0.002 0.000 1.041 120 R CB -0.532 29.769 30.300 0.003 0.000 1.530 120 R HN 0.213 nan 8.270 nan 0.000 0.534 121 R N 3.238 123.755 120.500 0.029 0.000 3.588 121 R HA -0.025 4.316 4.340 0.000 0.000 0.321 121 R C -0.502 175.820 176.300 0.037 0.000 0.664 121 R CA 0.329 56.460 56.100 0.052 0.000 1.038 121 R CB -0.777 29.576 30.300 0.088 0.000 0.907 121 R HN 0.269 nan 8.270 nan 0.000 0.358 122 A N 7.115 129.939 122.820 0.007 0.000 2.272 122 A HA 0.556 4.876 4.320 0.000 0.000 0.275 122 A C -1.974 175.566 177.584 -0.074 0.000 1.096 122 A CA -1.112 50.899 52.037 -0.044 0.000 0.822 122 A CB 0.177 19.170 19.000 -0.011 0.000 1.088 122 A HN 0.576 nan 8.150 nan 0.000 0.495 123 P HA 0.285 nan 4.420 nan 0.000 0.281 123 P C -1.329 176.002 177.300 0.051 0.000 1.249 123 P CA -0.373 62.630 63.100 -0.162 0.000 0.810 123 P CB 0.848 32.375 31.700 -0.288 0.000 1.008 124 Q N 2.103 121.947 119.800 0.073 0.000 2.296 124 Q HA 0.330 4.670 4.340 0.000 0.000 0.257 124 Q C -0.876 175.179 176.000 0.092 0.000 0.942 124 Q CA -0.698 55.144 55.803 0.065 0.000 0.939 124 Q CB 0.273 28.998 28.738 -0.022 0.000 1.198 124 Q HN 0.483 nan 8.270 nan 0.000 0.429 125 Y N 1.040 121.336 120.300 -0.007 0.000 2.320 125 Y HA 0.532 5.082 4.550 0.000 0.000 0.324 125 Y C 0.672 176.572 175.900 0.000 0.000 1.190 125 Y CA -0.354 57.743 58.100 -0.004 0.000 1.215 125 Y CB 1.331 39.786 38.460 -0.008 0.000 1.221 125 Y HN 0.773 nan 8.280 nan 0.000 0.486 126 S N 0.698 116.409 115.700 0.019 0.000 2.811 126 S HA 0.250 4.720 4.470 0.000 0.000 0.237 126 S C 0.074 174.676 174.600 0.002 0.000 1.038 126 S CA -0.186 57.979 58.200 -0.058 0.000 0.881 126 S CB -0.138 63.044 63.200 -0.029 0.000 0.815 126 S HN 0.456 nan 8.310 nan 0.000 0.582 127 K N 2.346 122.781 120.400 0.058 0.000 2.291 127 K HA 0.467 4.787 4.320 0.000 0.000 0.242 127 K C -0.222 176.440 176.600 0.104 0.000 1.098 127 K CA -0.200 56.124 56.287 0.062 0.000 1.036 127 K CB 0.896 33.419 32.500 0.039 0.000 1.655 127 K HN 0.377 nan 8.250 nan 0.000 0.432 128 R N 0.000 120.593 120.500 0.156 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.195 56.100 0.158 0.000 0.921 128 R CB 0.000 30.462 30.300 0.270 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535