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 3oy8_1_B DATA FIRST_RESID 1 DATA SEQUENCE ACGLVASNLN LKPGEXLRVR GEVAPDAKSF VLNLGKDSNN LCLHFNPRFN DATA SEQUENCE AHGDANTIVC NSKDGGAWGT EQREAVFPFQ PGSVAEVXIT FDQANLTVKL DATA SEQUENCE PDGYEFKFPN RLNLEAINYM AADGDFKIKX VAFD 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.639 177.584 0.092 0.000 1.274 1 A CA 0.000 52.109 52.037 0.120 0.000 0.836 1 A CB 0.000 19.078 19.000 0.130 0.000 0.831 2 C N -0.163 119.189 119.300 0.087 0.000 3.685 2 C HA 0.553 5.013 4.460 -0.000 0.000 0.513 2 C C 1.676 176.700 174.990 0.056 0.000 1.448 2 C CA 0.187 59.245 59.018 0.067 0.000 2.275 2 C CB 0.015 27.794 27.740 0.065 0.000 3.373 2 C HN 0.783 nan 8.230 nan 0.000 0.627 3 G N 0.400 109.241 108.800 0.068 0.000 2.525 3 G HA2 0.475 4.434 3.960 -0.000 0.000 0.287 3 G HA3 0.475 4.434 3.960 -0.000 0.000 0.287 3 G C -0.545 174.377 174.900 0.038 0.000 1.350 3 G CA -0.296 44.835 45.100 0.051 0.000 1.039 3 G HN 0.248 nan 8.290 nan 0.000 0.513 4 L N -0.149 121.086 121.223 0.020 0.000 2.601 4 L HA 0.274 4.614 4.340 -0.000 0.000 0.277 4 L C -0.101 176.763 176.870 -0.009 0.000 1.219 4 L CA 0.473 55.315 54.840 0.004 0.000 0.915 4 L CB 0.446 42.499 42.059 -0.010 0.000 1.160 4 L HN 0.088 nan 8.230 nan 0.000 0.494 5 V N 5.601 125.505 119.914 -0.017 0.000 2.448 5 V HA 0.842 4.962 4.120 -0.000 0.000 0.295 5 V C 0.071 176.127 176.094 -0.063 0.000 1.025 5 V CA -0.153 62.108 62.300 -0.065 0.000 0.859 5 V CB 1.209 33.038 31.823 0.009 0.000 0.988 5 V HN 1.018 nan 8.190 nan 0.000 0.431 6 A N 3.798 126.534 122.820 -0.140 0.000 2.393 6 A HA 0.958 5.277 4.320 -0.000 0.000 0.306 6 A C -0.226 177.326 177.584 -0.052 0.000 1.050 6 A CA -0.324 51.681 52.037 -0.054 0.000 0.724 6 A CB 1.947 20.947 19.000 0.001 0.000 1.248 6 A HN 1.043 nan 8.150 nan 0.000 0.424 7 S N 1.303 117.031 115.700 0.045 0.000 2.704 7 S HA 0.683 5.152 4.470 -0.000 0.000 0.296 7 S C -0.166 174.471 174.600 0.062 0.000 1.138 7 S CA -0.637 57.625 58.200 0.104 0.000 0.875 7 S CB 1.057 64.362 63.200 0.174 0.000 1.151 7 S HN 0.975 nan 8.310 nan 0.000 0.500 8 N N -0.532 118.203 118.700 0.059 0.000 2.735 8 N HA -0.122 4.618 4.740 -0.000 0.000 0.248 8 N C 0.231 175.726 175.510 -0.026 0.000 1.083 8 N CA 0.590 53.651 53.050 0.017 0.000 0.703 8 N CB -1.698 36.795 38.487 0.009 0.000 1.005 8 N HN 0.553 nan 8.380 nan 0.000 0.550 9 L N 0.490 121.703 121.223 -0.017 0.000 2.083 9 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 9 L C 1.299 178.069 176.870 -0.167 0.000 1.083 9 L CA 1.482 56.267 54.840 -0.091 0.000 0.752 9 L CB -0.531 41.542 42.059 0.024 0.000 0.899 9 L HN 0.512 nan 8.230 nan 0.000 0.433 10 N N -0.830 117.832 118.700 -0.064 0.000 2.740 10 N HA -0.246 4.493 4.740 -0.000 0.000 0.248 10 N C -0.339 175.155 175.510 -0.026 0.000 1.062 10 N CA 0.346 53.370 53.050 -0.044 0.000 0.704 10 N CB -1.184 37.258 38.487 -0.075 0.000 0.968 10 N HN 0.176 nan 8.380 nan 0.000 0.547 11 L N 0.360 121.608 121.223 0.041 0.000 2.319 11 L HA 0.341 4.681 4.340 -0.000 0.000 0.280 11 L C 0.210 177.258 176.870 0.297 0.000 1.099 11 L CA 0.105 55.034 54.840 0.149 0.000 0.828 11 L CB 0.516 42.710 42.059 0.226 0.000 1.150 11 L HN -0.013 nan 8.230 nan 0.000 0.442 12 K N 5.459 125.978 120.400 0.199 0.000 2.123 12 K HA 0.532 4.852 4.320 -0.000 0.000 0.248 12 K C -2.472 174.007 176.600 -0.202 0.000 0.969 12 K CA -2.234 54.117 56.287 0.106 0.000 0.882 12 K CB 0.753 33.262 32.500 0.014 0.000 1.080 12 K HN 0.303 nan 8.250 nan 0.000 0.441 13 P HA -0.021 nan 4.420 nan 0.000 0.262 13 P C 0.716 177.753 177.300 -0.438 0.000 1.182 13 P CA 1.064 63.607 63.100 -0.927 0.000 0.761 13 P CB 0.336 31.702 31.700 -0.557 0.000 0.795 14 G N 1.937 110.507 108.800 -0.383 0.000 2.317 14 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.227 14 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.227 14 G C 0.372 175.217 174.900 -0.091 0.000 1.042 14 G CA -0.144 44.850 45.100 -0.177 0.000 0.623 14 G HN 0.534 nan 8.290 nan 0.000 0.509 18 R N 4.281 124.724 120.500 -0.095 0.000 2.338 18 R HA 0.861 5.201 4.340 -0.000 0.000 0.317 18 R C -1.285 174.962 176.300 -0.090 0.000 0.968 18 R CA -0.946 55.109 56.100 -0.075 0.000 0.849 18 R CB 2.254 32.514 30.300 -0.067 0.000 1.128 18 R HN 0.381 nan 8.270 nan 0.000 0.448 19 V N 3.575 123.478 119.914 -0.020 0.000 2.444 19 V HA 0.428 4.548 4.120 -0.000 0.000 0.294 19 V C -0.145 176.002 176.094 0.088 0.000 1.022 19 V CA -0.852 61.462 62.300 0.024 0.000 0.850 19 V CB 1.727 33.606 31.823 0.094 0.000 0.992 19 V HN 0.669 nan 8.190 nan 0.000 0.426 20 R N 2.744 123.262 120.500 0.030 0.000 2.445 20 R HA 0.790 5.130 4.340 -0.000 0.000 0.308 20 R C -0.120 176.119 176.300 -0.102 0.000 0.961 20 R CA -0.147 55.972 56.100 0.032 0.000 0.862 20 R CB 1.917 32.212 30.300 -0.009 0.000 1.144 20 R HN 0.932 nan 8.270 nan 0.000 0.447 21 G N 1.923 110.614 108.800 -0.181 0.000 2.708 21 G HA2 0.275 4.234 3.960 -0.000 0.000 0.289 21 G HA3 0.275 4.234 3.960 -0.000 0.000 0.289 21 G C -1.509 173.083 174.900 -0.513 0.000 1.416 21 G CA -0.654 43.992 45.100 -0.757 0.000 0.829 21 G HN 0.555 nan 8.290 nan 0.000 0.480 22 E N -0.102 119.757 120.200 -0.569 0.000 2.134 22 E HA 0.421 4.770 4.350 -0.000 0.000 0.278 22 E C -0.492 175.998 176.600 -0.183 0.000 0.959 22 E CA -0.519 55.727 56.400 -0.256 0.000 0.783 22 E CB 2.371 31.955 29.700 -0.192 0.000 1.095 22 E HN 0.183 nan 8.360 nan 0.000 0.399 23 V N 3.040 122.956 119.914 0.004 0.000 2.488 23 V HA 0.195 4.315 4.120 -0.000 0.000 0.277 23 V C 0.618 176.690 176.094 -0.036 0.000 1.046 23 V CA -0.549 61.775 62.300 0.040 0.000 0.986 23 V CB 0.857 32.750 31.823 0.117 0.000 0.989 23 V HN 0.794 nan 8.190 nan 0.000 0.475 24 A N 7.484 130.272 122.820 -0.053 0.000 2.555 24 A HA 0.270 4.590 4.320 -0.000 0.000 0.233 24 A C -1.190 176.333 177.584 -0.103 0.000 1.060 24 A CA -0.531 51.465 52.037 -0.068 0.000 0.759 24 A CB -0.207 18.764 19.000 -0.048 0.000 0.995 24 A HN 0.742 nan 8.150 nan 0.000 0.506 25 P HA -0.042 nan 4.420 nan 0.000 0.223 25 P C 0.167 177.411 177.300 -0.094 0.000 1.151 25 P CA 1.347 64.402 63.100 -0.075 0.000 0.787 25 P CB 0.108 31.780 31.700 -0.045 0.000 0.788 26 D N -1.254 119.092 120.400 -0.089 0.000 2.615 26 D HA 0.213 4.853 4.640 -0.000 0.000 0.236 26 D C 0.085 176.320 176.300 -0.107 0.000 1.233 26 D CA -0.782 53.169 54.000 -0.082 0.000 0.829 26 D CB -0.670 40.102 40.800 -0.046 0.000 1.024 26 D HN -0.067 nan 8.370 nan 0.000 0.490 27 A N 0.895 123.588 122.820 -0.212 0.000 2.524 27 A HA 0.128 4.448 4.320 -0.000 0.000 0.250 27 A C 1.246 178.748 177.584 -0.136 0.000 1.078 27 A CA -0.092 51.799 52.037 -0.244 0.000 0.761 27 A CB 0.654 19.314 19.000 -0.567 0.000 1.012 27 A HN 0.055 nan 8.150 nan 0.000 0.500 28 K N 0.611 121.057 120.400 0.077 0.000 2.313 28 K HA 0.179 4.499 4.320 -0.000 0.000 0.197 28 K C 0.355 177.154 176.600 0.332 0.000 1.061 28 K CA 1.135 57.524 56.287 0.170 0.000 0.980 28 K CB 0.480 33.029 32.500 0.081 0.000 0.888 28 K HN 0.771 nan 8.250 nan 0.000 0.502 29 S N -0.134 115.778 115.700 0.352 0.000 2.606 29 S HA 0.458 4.928 4.470 -0.000 0.000 0.290 29 S C -1.807 172.955 174.600 0.270 0.000 1.103 29 S CA -0.958 57.387 58.200 0.242 0.000 0.870 29 S CB 0.311 63.578 63.200 0.111 0.000 1.077 29 S HN 0.158 nan 8.310 nan 0.000 0.448 30 F N 1.771 121.719 119.950 -0.004 0.000 2.643 30 F HA 0.936 5.464 4.527 0.001 0.000 0.314 30 F C -1.690 173.997 175.800 -0.189 0.000 1.096 30 F CA -1.013 56.951 58.000 -0.059 0.000 0.953 30 F CB 1.261 40.240 39.000 -0.035 0.000 1.345 30 F HN 0.404 nan 8.300 nan 0.000 0.468 31 V N 3.154 123.111 119.914 0.071 0.000 2.638 31 V HA 0.495 4.615 4.120 -0.000 0.000 0.306 31 V C -0.722 175.444 176.094 0.120 0.000 1.052 31 V CA -0.751 61.501 62.300 -0.081 0.000 0.885 31 V CB 1.872 33.699 31.823 0.006 0.000 0.999 31 V HN 0.779 nan 8.190 nan 0.000 0.424 32 L N 4.592 125.874 121.223 0.099 0.000 2.325 32 L HA 0.605 4.945 4.340 -0.000 0.000 0.281 32 L C -0.639 176.315 176.870 0.140 0.000 1.004 32 L CA -0.531 54.422 54.840 0.187 0.000 0.823 32 L CB 1.863 44.077 42.059 0.259 0.000 1.236 32 L HN 0.571 nan 8.230 nan 0.000 0.415 33 N N 4.707 123.501 118.700 0.157 0.000 2.392 33 N HA 0.676 5.416 4.740 -0.000 0.000 0.283 33 N C -1.024 174.585 175.510 0.165 0.000 1.003 33 N CA -0.305 52.876 53.050 0.219 0.000 0.892 33 N CB 2.476 41.160 38.487 0.329 0.000 1.193 33 N HN 0.411 nan 8.380 nan 0.000 0.487 34 L N 0.845 122.173 121.223 0.173 0.000 2.381 34 L HA 0.866 5.205 4.340 -0.000 0.000 0.268 34 L C 0.839 177.803 176.870 0.157 0.000 0.997 34 L CA -0.521 54.398 54.840 0.131 0.000 0.818 34 L CB 2.212 44.300 42.059 0.048 0.000 1.310 34 L HN 0.694 nan 8.230 nan 0.000 0.416 35 G N 1.207 110.105 108.800 0.164 0.000 2.512 35 G HA2 0.032 3.991 3.960 -0.000 0.000 0.181 35 G HA3 0.032 3.991 3.960 -0.000 0.000 0.181 35 G C -0.370 174.577 174.900 0.079 0.000 1.173 35 G CA 0.004 45.154 45.100 0.083 0.000 0.988 35 G HN 0.497 nan 8.290 nan 0.000 0.485 36 K N -0.014 120.393 120.400 0.012 0.000 2.168 36 K HA 0.268 4.588 4.320 -0.000 0.000 0.201 36 K C 0.348 176.909 176.600 -0.065 0.000 1.049 36 K CA 1.895 58.174 56.287 -0.014 0.000 0.974 36 K CB 0.099 32.573 32.500 -0.043 0.000 0.792 36 K HN 0.655 nan 8.250 nan 0.000 0.463 37 D N -2.472 117.774 120.400 -0.256 0.000 2.851 37 D HA -0.034 4.606 4.640 -0.000 0.000 0.339 37 D C 0.328 176.079 176.300 -0.916 0.000 1.347 37 D CA -0.219 53.392 54.000 -0.649 0.000 0.888 37 D CB 0.578 41.167 40.800 -0.351 0.000 1.431 37 D HN -0.093 nan 8.370 nan 0.000 0.509 38 S N -1.043 114.066 115.700 -0.985 0.000 2.469 38 S HA -0.123 4.347 4.470 -0.000 0.000 0.238 38 S C 0.742 175.151 174.600 -0.318 0.000 0.998 38 S CA 0.792 58.646 58.200 -0.577 0.000 0.957 38 S CB -0.610 62.412 63.200 -0.298 0.000 0.764 38 S HN 0.467 nan 8.310 nan 0.000 0.514 39 N N 1.811 120.333 118.700 -0.297 0.000 2.282 39 N HA 0.145 4.885 4.740 -0.000 0.000 0.185 39 N C -0.586 174.791 175.510 -0.221 0.000 1.099 39 N CA 0.147 53.049 53.050 -0.247 0.000 0.878 39 N CB 0.097 38.468 38.487 -0.193 0.000 0.993 39 N HN 0.467 nan 8.380 nan 0.000 0.481 40 N N 1.111 119.694 118.700 -0.195 0.000 2.664 40 N HA 0.276 5.015 4.740 -0.000 0.000 0.257 40 N C -1.099 174.365 175.510 -0.076 0.000 1.108 40 N CA -0.109 52.866 53.050 -0.125 0.000 0.822 40 N CB 1.798 40.226 38.487 -0.099 0.000 1.199 40 N HN -0.011 nan 8.380 nan 0.000 0.529 41 L N 1.383 122.582 121.223 -0.040 0.000 2.305 41 L HA 0.369 4.709 4.340 -0.000 0.000 0.284 41 L C 1.744 178.676 176.870 0.104 0.000 1.013 41 L CA -0.851 54.023 54.840 0.056 0.000 0.819 41 L CB 1.522 43.641 42.059 0.100 0.000 1.227 41 L HN 0.552 nan 8.230 nan 0.000 0.417 42 C N 1.791 121.151 119.300 0.100 0.000 2.495 42 C HA 0.319 4.779 4.460 -0.000 0.000 0.275 42 C C 0.393 175.537 174.990 0.255 0.000 1.392 42 C CA -0.226 58.877 59.018 0.143 0.000 1.766 42 C CB -0.625 27.140 27.740 0.041 0.000 1.933 42 C HN 0.643 nan 8.230 nan 0.000 0.519 43 L N 0.631 121.971 121.223 0.195 0.000 2.528 43 L HA 0.520 4.859 4.340 -0.000 0.000 0.267 43 L C -1.125 175.865 176.870 0.200 0.000 0.961 43 L CA -0.505 54.431 54.840 0.160 0.000 0.866 43 L CB 1.029 43.145 42.059 0.096 0.000 1.248 43 L HN 0.402 nan 8.230 nan 0.000 0.404 44 H N 4.825 123.954 119.070 0.099 0.000 2.623 44 H HA 0.462 5.018 4.556 -0.000 0.000 0.299 44 H C -1.814 173.544 175.328 0.050 0.000 1.052 44 H CA -0.400 55.736 56.048 0.146 0.000 1.231 44 H CB 0.798 30.734 29.762 0.290 0.000 1.389 44 H HN 0.531 nan 8.280 nan 0.000 0.469 45 F N 5.811 125.519 119.950 -0.404 0.000 2.361 45 F HA 0.325 4.852 4.527 -0.000 0.000 0.364 45 F C -0.774 174.692 175.800 -0.557 0.000 1.117 45 F CA -0.611 57.167 58.000 -0.370 0.000 1.071 45 F CB 0.571 39.459 39.000 -0.187 0.000 1.188 45 F HN 0.691 nan 8.300 nan 0.000 0.464 46 N N 7.900 126.016 118.700 -0.974 0.000 2.762 46 N HA 0.338 5.078 4.740 -0.000 0.000 0.252 46 N C -2.983 172.003 175.510 -0.873 0.000 1.269 46 N CA -1.827 50.692 53.050 -0.885 0.000 0.799 46 N CB 1.152 39.286 38.487 -0.588 0.000 1.173 46 N HN 0.204 nan 8.380 nan 0.000 0.516 47 P HA 0.090 nan 4.420 nan 0.000 0.271 47 P C -1.007 175.948 177.300 -0.576 0.000 1.233 47 P CA 0.262 62.828 63.100 -0.891 0.000 0.764 47 P CB 0.437 31.271 31.700 -1.442 0.000 0.825 48 R N 3.471 123.793 120.500 -0.296 0.000 2.275 48 R HA 0.334 4.673 4.340 -0.000 0.000 0.326 48 R C 0.428 176.579 176.300 -0.248 0.000 0.973 48 R CA -0.418 55.567 56.100 -0.191 0.000 0.854 48 R CB 0.452 30.669 30.300 -0.139 0.000 1.156 48 R HN 0.386 nan 8.270 nan 0.000 0.487 49 F N 0.723 120.674 119.950 0.002 0.000 2.084 49 F HA -0.069 4.457 4.527 -0.001 0.000 0.296 49 F C 1.310 177.034 175.800 -0.127 0.000 1.111 49 F CA 0.955 58.922 58.000 -0.055 0.000 1.224 49 F CB 0.237 39.298 39.000 0.102 0.000 0.991 49 F HN 0.383 nan 8.300 nan 0.000 0.471 50 N N 0.164 118.947 118.700 0.138 0.000 2.701 50 N HA 0.468 5.207 4.740 -0.000 0.000 0.258 50 N C -1.825 173.697 175.510 0.020 0.000 1.262 50 N CA 0.209 53.279 53.050 0.034 0.000 0.780 50 N CB 1.046 39.553 38.487 0.033 0.000 1.380 50 N HN 0.123 nan 8.380 nan 0.000 0.548 51 A N 1.623 124.442 122.820 -0.003 0.000 2.589 51 A HA 0.546 4.865 4.320 -0.000 0.000 0.296 51 A C -0.425 177.173 177.584 0.023 0.000 1.062 51 A CA -0.385 51.637 52.037 -0.024 0.000 0.686 51 A CB 0.413 19.435 19.000 0.037 0.000 1.282 51 A HN 0.759 nan 8.150 nan 0.000 0.404 52 H N 0.382 119.422 119.070 -0.050 0.000 2.822 52 H HA -0.194 4.362 4.556 -0.000 0.000 0.295 52 H C 1.545 176.834 175.328 -0.065 0.000 1.151 52 H CA 2.266 58.278 56.048 -0.061 0.000 1.151 52 H CB -1.115 28.598 29.762 -0.080 0.000 1.343 52 H HN 2.552 nan 8.280 nan 0.000 0.382 53 G N -0.985 107.817 108.800 0.005 0.000 2.205 53 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.261 53 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.261 53 G C -0.049 174.830 174.900 -0.035 0.000 0.980 53 G CA 0.277 45.367 45.100 -0.017 0.000 0.632 53 G HN 0.553 nan 8.290 nan 0.000 0.533 54 D N 1.288 121.667 120.400 -0.036 0.000 2.264 54 D HA 0.604 5.243 4.640 -0.000 0.000 0.250 54 D C 0.381 176.611 176.300 -0.117 0.000 1.113 54 D CA 0.837 54.786 54.000 -0.085 0.000 0.871 54 D CB 1.544 42.285 40.800 -0.099 0.000 1.167 54 D HN 0.626 nan 8.370 nan 0.000 0.447 55 A N 2.509 125.234 122.820 -0.158 0.000 2.342 55 A HA 0.390 4.710 4.320 -0.000 0.000 0.323 55 A C 0.341 177.697 177.584 -0.380 0.000 1.125 55 A CA -0.740 51.173 52.037 -0.207 0.000 0.785 55 A CB 0.249 19.165 19.000 -0.140 0.000 1.221 55 A HN 0.752 nan 8.150 nan 0.000 0.463 56 N N 0.631 118.942 118.700 -0.648 0.000 2.699 56 N HA -0.149 4.591 4.740 -0.000 0.000 0.256 56 N C -0.669 174.143 175.510 -1.162 0.000 0.993 56 N CA 1.226 53.414 53.050 -1.437 0.000 0.759 56 N CB -0.754 37.185 38.487 -0.912 0.000 0.906 56 N HN 0.625 nan 8.380 nan 0.000 0.541 57 T N 0.786 114.896 114.554 -0.740 0.000 2.881 57 T HA 0.484 4.834 4.350 -0.000 0.000 0.290 57 T C 0.208 174.838 174.700 -0.117 0.000 1.000 57 T CA -0.561 61.374 62.100 -0.275 0.000 0.978 57 T CB 1.717 70.449 68.868 -0.227 0.000 0.997 57 T HN 0.086 nan 8.240 nan 0.000 0.443 58 I N 2.872 123.410 120.570 -0.054 0.000 2.325 58 I HA 0.358 4.527 4.170 -0.000 0.000 0.291 58 I C -0.230 175.716 176.117 -0.286 0.000 1.019 58 I CA -0.721 60.439 61.300 -0.233 0.000 1.302 58 I CB 1.053 38.899 38.000 -0.256 0.000 1.401 58 I HN 0.234 nan 8.210 nan 0.000 0.485 59 V N 6.303 126.018 119.914 -0.331 0.000 2.398 59 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 59 V C -0.217 175.713 176.094 -0.273 0.000 1.026 59 V CA -0.386 61.756 62.300 -0.263 0.000 0.868 59 V CB 1.537 33.219 31.823 -0.234 0.000 0.982 59 V HN 0.821 nan 8.190 nan 0.000 0.443 60 C N 4.916 124.084 119.300 -0.220 0.000 2.456 60 C HA 0.762 5.222 4.460 -0.000 0.000 0.325 60 C C 0.167 175.056 174.990 -0.168 0.000 1.217 60 C CA -0.578 58.259 59.018 -0.302 0.000 1.687 60 C CB 1.386 28.783 27.740 -0.572 0.000 2.270 60 C HN 0.943 nan 8.230 nan 0.000 0.499 61 N N -0.049 118.595 118.700 -0.092 0.000 2.934 61 N HA 0.585 5.325 4.740 -0.000 0.000 0.253 61 N C -1.030 174.709 175.510 0.382 0.000 1.466 61 N CA -0.157 53.030 53.050 0.228 0.000 0.858 61 N CB 2.320 40.901 38.487 0.157 0.000 1.459 61 N HN 0.803 nan 8.380 nan 0.000 0.532 62 S N -0.318 115.672 115.700 0.484 0.000 2.715 62 S HA 0.727 5.197 4.470 -0.000 0.000 0.307 62 S C -0.842 173.937 174.600 0.299 0.000 1.119 62 S CA -0.684 57.751 58.200 0.392 0.000 0.937 62 S CB 2.460 65.862 63.200 0.337 0.000 1.150 62 S HN 0.554 nan 8.310 nan 0.000 0.521 63 K N 0.257 120.707 120.400 0.082 0.000 2.565 63 K HA 0.378 4.698 4.320 -0.000 0.000 0.249 63 K C -2.381 174.153 176.600 -0.111 0.000 0.958 63 K CA -0.312 55.879 56.287 -0.159 0.000 0.806 63 K CB 1.556 33.750 32.500 -0.509 0.000 1.194 63 K HN 0.701 nan 8.250 nan 0.000 0.434 64 D N 2.881 123.221 120.400 -0.101 0.000 2.471 64 D HA 0.289 4.929 4.640 -0.000 0.000 0.245 64 D C 0.302 176.547 176.300 -0.092 0.000 1.116 64 D CA 0.308 54.267 54.000 -0.068 0.000 0.853 64 D CB 1.393 42.179 40.800 -0.022 0.000 1.123 64 D HN 0.796 nan 8.370 nan 0.000 0.540 65 G N 2.841 111.582 108.800 -0.099 0.000 2.390 65 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.299 65 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.299 65 G C 1.100 175.924 174.900 -0.127 0.000 1.002 65 G CA 0.878 45.918 45.100 -0.100 0.000 0.979 65 G HN 1.446 nan 8.290 nan 0.000 0.513 66 G N -2.297 106.389 108.800 -0.190 0.000 2.195 66 G HA2 0.197 4.157 3.960 -0.000 0.000 0.246 66 G HA3 0.197 4.157 3.960 -0.000 0.000 0.246 66 G C 0.605 175.336 174.900 -0.283 0.000 0.984 66 G CA 1.135 46.093 45.100 -0.238 0.000 0.633 66 G HN 2.319 nan 8.290 nan 0.000 0.525 67 A N -0.128 122.562 122.820 -0.216 0.000 2.271 67 A HA 0.633 4.952 4.320 -0.000 0.000 0.317 67 A C 0.061 177.567 177.584 -0.131 0.000 1.245 67 A CA -0.533 51.415 52.037 -0.147 0.000 0.857 67 A CB 0.385 19.356 19.000 -0.048 0.000 1.175 67 A HN 0.552 nan 8.150 nan 0.000 0.512 68 W N 2.131 123.413 121.300 -0.031 0.000 2.193 68 W HA 0.377 5.037 4.660 -0.001 0.000 0.338 68 W C 1.140 177.655 176.519 -0.007 0.000 1.310 68 W CA 0.927 58.251 57.345 -0.034 0.000 1.243 68 W CB 0.828 30.249 29.460 -0.064 0.000 1.165 68 W HN 0.923 nan 8.180 nan 0.000 0.566 69 G N 0.884 109.874 108.800 0.317 0.000 2.531 69 G HA2 0.375 4.335 3.960 -0.000 0.000 0.253 69 G HA3 0.375 4.335 3.960 -0.000 0.000 0.253 69 G C -0.757 174.248 174.900 0.175 0.000 1.439 69 G CA -0.723 44.499 45.100 0.203 0.000 1.056 69 G HN 0.296 nan 8.290 nan 0.000 0.555 70 T N 1.333 115.968 114.554 0.137 0.000 2.817 70 T HA 0.297 4.647 4.350 -0.000 0.000 0.293 70 T C 0.032 174.804 174.700 0.120 0.000 0.964 70 T CA -0.051 62.107 62.100 0.096 0.000 1.085 70 T CB 1.110 70.018 68.868 0.068 0.000 0.921 70 T HN 0.403 nan 8.240 nan 0.000 0.502 71 E N 2.365 122.595 120.200 0.050 0.000 2.384 71 E HA 0.090 4.440 4.350 -0.000 0.000 0.266 71 E C 0.033 176.673 176.600 0.067 0.000 1.012 71 E CA -0.047 56.370 56.400 0.028 0.000 0.901 71 E CB 0.715 30.373 29.700 -0.070 0.000 0.967 71 E HN 0.494 nan 8.360 nan 0.000 0.435 72 Q N 2.888 122.751 119.800 0.105 0.000 2.333 72 Q HA 0.315 4.655 4.340 -0.000 0.000 0.267 72 Q C -1.033 174.956 176.000 -0.019 0.000 1.012 72 Q CA -0.739 55.123 55.803 0.097 0.000 0.824 72 Q CB 1.205 30.106 28.738 0.272 0.000 1.290 72 Q HN 0.374 nan 8.270 nan 0.000 0.449 73 R N 2.421 122.890 120.500 -0.051 0.000 2.346 73 R HA 0.291 4.631 4.340 -0.000 0.000 0.311 73 R C -0.552 175.668 176.300 -0.133 0.000 0.983 73 R CA -0.724 55.309 56.100 -0.110 0.000 0.880 73 R CB 1.191 31.433 30.300 -0.096 0.000 1.100 73 R HN 0.572 nan 8.270 nan 0.000 0.453 74 E N 1.000 121.071 120.200 -0.215 0.000 2.312 74 E HA 0.177 4.527 4.350 -0.000 0.000 0.259 74 E C 0.390 176.900 176.600 -0.150 0.000 1.122 74 E CA -0.197 56.046 56.400 -0.261 0.000 0.922 74 E CB 1.201 30.597 29.700 -0.507 0.000 1.109 74 E HN 0.709 nan 8.360 nan 0.000 0.442 75 A N 0.466 123.219 122.820 -0.111 0.000 2.147 75 A HA 0.126 4.446 4.320 -0.000 0.000 0.211 75 A C 0.761 178.305 177.584 -0.067 0.000 1.160 75 A CA 0.434 52.435 52.037 -0.060 0.000 0.781 75 A CB 0.118 19.108 19.000 -0.016 0.000 0.842 75 A HN 0.288 nan 8.150 nan 0.000 0.475 76 V N -5.211 114.644 119.914 -0.098 0.000 2.919 76 V HA 0.838 4.957 4.120 -0.000 0.000 0.316 76 V C -0.719 175.306 176.094 -0.116 0.000 1.077 76 V CA -1.088 61.098 62.300 -0.190 0.000 0.977 76 V CB 1.584 33.184 31.823 -0.371 0.000 1.039 76 V HN 0.267 nan 8.190 nan 0.000 0.441 77 F N 4.274 123.998 119.950 -0.377 0.000 3.167 77 F HA 0.607 5.134 4.527 0.000 0.000 0.389 77 F C -2.321 173.281 175.800 -0.329 0.000 1.233 77 F CA -1.176 56.655 58.000 -0.282 0.000 1.238 77 F CB 2.134 41.023 39.000 -0.186 0.000 1.971 77 F HN 0.529 nan 8.300 nan 0.000 0.651 78 P HA 0.214 nan 4.420 nan 0.000 0.243 78 P C -0.851 176.089 177.300 -0.599 0.000 1.672 78 P CA 0.236 63.009 63.100 -0.545 0.000 1.000 78 P CB -0.464 30.962 31.700 -0.456 0.000 1.562 79 F N 0.088 119.850 119.950 -0.313 0.000 2.450 79 F HA 0.456 4.983 4.527 -0.001 0.000 0.332 79 F C 0.867 176.870 175.800 0.338 0.000 1.093 79 F CA -0.749 57.217 58.000 -0.057 0.000 1.003 79 F CB 1.944 40.781 39.000 -0.270 0.000 1.151 79 F HN -0.247 nan 8.300 nan 0.000 0.474 80 Q N 3.405 123.525 119.800 0.534 0.000 2.353 80 Q HA 0.395 4.734 4.340 -0.000 0.000 0.268 80 Q C -2.595 173.561 176.000 0.260 0.000 1.045 80 Q CA -2.327 53.721 55.803 0.408 0.000 0.811 80 Q CB 2.400 31.277 28.738 0.231 0.000 1.305 80 Q HN 0.241 nan 8.270 nan 0.000 0.447 81 P HA 0.016 nan 4.420 nan 0.000 0.268 81 P C 0.321 177.593 177.300 -0.047 0.000 1.205 81 P CA 0.698 63.683 63.100 -0.193 0.000 0.771 81 P CB 0.510 32.039 31.700 -0.284 0.000 0.858 82 G N 1.031 109.800 108.800 -0.051 0.000 2.160 82 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.244 82 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.244 82 G C 0.122 175.032 174.900 0.016 0.000 1.022 82 G CA 0.290 45.379 45.100 -0.018 0.000 0.741 82 G HN 0.841 nan 8.290 nan 0.000 0.508 83 S N -2.105 113.624 115.700 0.049 0.000 2.667 83 S HA 0.804 5.274 4.470 -0.000 0.000 0.292 83 S C -0.377 174.274 174.600 0.085 0.000 1.126 83 S CA -0.577 57.667 58.200 0.074 0.000 0.881 83 S CB 2.812 66.081 63.200 0.115 0.000 1.132 83 S HN 0.968 nan 8.310 nan 0.000 0.492 84 V N 1.356 121.317 119.914 0.079 0.000 2.432 84 V HA 0.706 4.826 4.120 -0.000 0.000 0.275 84 V C 0.370 176.558 176.094 0.156 0.000 1.043 84 V CA 0.045 62.392 62.300 0.079 0.000 0.925 84 V CB 0.562 32.406 31.823 0.035 0.000 0.985 84 V HN 1.165 nan 8.190 nan 0.000 0.466 85 A N 4.593 127.555 122.820 0.237 0.000 2.371 85 A HA 0.767 5.087 4.320 -0.000 0.000 0.311 85 A C -0.559 177.214 177.584 0.314 0.000 1.068 85 A CA -0.641 51.597 52.037 0.336 0.000 0.744 85 A CB 1.346 20.669 19.000 0.537 0.000 1.239 85 A HN 0.791 nan 8.150 nan 0.000 0.435 86 E N 1.343 121.688 120.200 0.241 0.000 2.183 86 E HA 0.603 4.953 4.350 -0.000 0.000 0.271 86 E C -1.342 175.367 176.600 0.181 0.000 0.919 86 E CA -0.489 56.020 56.400 0.181 0.000 0.781 86 E CB 1.933 31.690 29.700 0.095 0.000 1.140 86 E HN 0.584 nan 8.360 nan 0.000 0.402 90 T N 4.639 119.226 114.554 0.055 0.000 2.887 90 T HA 0.941 5.291 4.350 -0.000 0.000 0.292 90 T C -1.651 173.186 174.700 0.227 0.000 1.087 90 T CA -0.455 61.721 62.100 0.126 0.000 1.009 90 T CB 1.352 70.238 68.868 0.030 0.000 1.203 90 T HN 0.529 nan 8.240 nan 0.000 0.518 91 F N 0.736 120.692 119.950 0.009 0.000 2.686 91 F HA 0.822 5.349 4.527 -0.001 0.000 0.311 91 F C -1.261 174.550 175.800 0.019 0.000 1.128 91 F CA -1.123 56.889 58.000 0.020 0.000 0.946 91 F CB 0.849 39.872 39.000 0.038 0.000 1.336 91 F HN 0.660 nan 8.300 nan 0.000 0.457 92 D N -0.231 120.179 120.400 0.016 0.000 2.837 92 D HA 0.291 4.931 4.640 -0.000 0.000 0.294 92 D C 0.496 176.878 176.300 0.136 0.000 1.158 92 D CA -0.410 53.537 54.000 -0.088 0.000 1.073 92 D CB 0.420 41.175 40.800 -0.075 0.000 1.419 92 D HN 0.466 nan 8.370 nan 0.000 0.584 93 Q N -0.614 119.228 119.800 0.070 0.000 2.170 93 Q HA 0.046 4.386 4.340 -0.000 0.000 0.203 93 Q C 1.663 177.718 176.000 0.092 0.000 0.976 93 Q CA 2.463 58.326 55.803 0.099 0.000 0.858 93 Q CB -0.567 28.201 28.738 0.050 0.000 0.907 93 Q HN 0.574 nan 8.270 nan 0.000 0.433 94 A N -1.128 121.734 122.820 0.068 0.000 1.973 94 A HA 0.216 4.536 4.320 -0.000 0.000 0.210 94 A C 0.216 177.834 177.584 0.057 0.000 1.200 94 A CA 0.509 52.575 52.037 0.048 0.000 0.707 94 A CB 0.172 19.188 19.000 0.028 0.000 0.862 94 A HN 0.419 nan 8.150 nan 0.000 0.461 95 N N -1.727 117.026 118.700 0.087 0.000 2.277 95 N HA 0.586 5.326 4.740 -0.000 0.000 0.286 95 N C -1.651 173.958 175.510 0.165 0.000 1.140 95 N CA -0.514 52.597 53.050 0.100 0.000 0.799 95 N CB 1.966 40.497 38.487 0.073 0.000 1.596 95 N HN 0.080 nan 8.380 nan 0.000 0.473 96 L N 0.873 122.210 121.223 0.190 0.000 2.325 96 L HA 0.528 4.867 4.340 -0.000 0.000 0.279 96 L C -0.045 176.880 176.870 0.092 0.000 1.054 96 L CA -0.104 54.850 54.840 0.190 0.000 0.804 96 L CB 1.515 43.698 42.059 0.207 0.000 1.200 96 L HN 0.508 nan 8.230 nan 0.000 0.436 97 T N 2.219 116.786 114.554 0.022 0.000 2.786 97 T HA 0.543 4.893 4.350 -0.000 0.000 0.283 97 T C -0.543 174.032 174.700 -0.208 0.000 0.992 97 T CA -0.443 61.605 62.100 -0.087 0.000 0.954 97 T CB 1.335 70.178 68.868 -0.043 0.000 0.934 97 T HN 0.178 nan 8.240 nan 0.000 0.440 98 V N 4.996 124.635 119.914 -0.458 0.000 2.357 98 V HA 0.398 4.518 4.120 -0.000 0.000 0.284 98 V C 0.049 175.891 176.094 -0.421 0.000 1.018 98 V CA -0.910 61.047 62.300 -0.573 0.000 0.841 98 V CB 1.180 32.381 31.823 -1.036 0.000 0.991 98 V HN 0.723 nan 8.190 nan 0.000 0.437 99 K N 5.868 126.132 120.400 -0.227 0.000 2.185 99 K HA 0.738 5.058 4.320 -0.000 0.000 0.269 99 K C -1.005 175.561 176.600 -0.057 0.000 0.987 99 K CA -0.499 55.723 56.287 -0.109 0.000 0.865 99 K CB 1.965 34.425 32.500 -0.068 0.000 1.090 99 K HN 0.467 nan 8.250 nan 0.000 0.450 100 L N 2.864 124.092 121.223 0.008 0.000 2.271 100 L HA 0.536 4.876 4.340 -0.000 0.000 0.265 100 L C -2.245 174.635 176.870 0.017 0.000 1.013 100 L CA -2.648 52.207 54.840 0.025 0.000 0.820 100 L CB 1.192 43.265 42.059 0.024 0.000 1.352 100 L HN 0.353 nan 8.230 nan 0.000 0.443 101 P HA 0.074 nan 4.420 nan 0.000 0.269 101 P C -0.769 176.566 177.300 0.058 0.000 1.217 101 P CA 0.176 63.275 63.100 -0.001 0.000 0.783 101 P CB 0.263 31.943 31.700 -0.033 0.000 0.898 102 D N 0.233 120.656 120.400 0.039 0.000 3.012 102 D HA -0.163 4.477 4.640 -0.000 0.000 0.222 102 D C 1.031 177.244 176.300 -0.146 0.000 1.167 102 D CA 1.992 56.003 54.000 0.018 0.000 0.854 102 D CB -1.782 39.108 40.800 0.151 0.000 1.107 102 D HN 0.792 nan 8.370 nan 0.000 0.421 103 G N -1.558 107.178 108.800 -0.107 0.000 2.159 103 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.256 103 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.256 103 G C 0.214 174.985 174.900 -0.216 0.000 0.977 103 G CA 0.363 45.359 45.100 -0.173 0.000 0.652 103 G HN 0.474 nan 8.290 nan 0.000 0.531 104 Y N 1.238 121.524 120.300 -0.023 0.000 2.326 104 Y HA 0.497 5.046 4.550 -0.001 0.000 0.333 104 Y C 0.947 176.858 175.900 0.018 0.000 1.240 104 Y CA 0.507 58.611 58.100 0.006 0.000 1.365 104 Y CB 0.776 39.236 38.460 0.000 0.000 1.289 104 Y HN 0.556 nan 8.280 nan 0.000 0.548 105 E N 2.244 122.581 120.200 0.227 0.000 2.390 105 E HA 0.612 4.962 4.350 -0.000 0.000 0.280 105 E C -1.926 174.815 176.600 0.235 0.000 0.992 105 E CA -0.960 55.512 56.400 0.121 0.000 0.790 105 E CB 1.854 31.562 29.700 0.014 0.000 1.248 105 E HN 0.430 nan 8.360 nan 0.000 0.447 106 F N -0.697 119.307 119.950 0.091 0.000 2.664 106 F HA 0.706 5.233 4.527 0.000 0.000 0.317 106 F C -1.271 174.597 175.800 0.112 0.000 1.108 106 F CA -1.175 56.888 58.000 0.104 0.000 0.957 106 F CB 1.616 40.688 39.000 0.121 0.000 1.365 106 F HN 0.308 nan 8.300 nan 0.000 0.475 107 K N 1.212 121.803 120.400 0.319 0.000 2.207 107 K HA 0.593 4.913 4.320 -0.000 0.000 0.255 107 K C -2.092 174.779 176.600 0.452 0.000 0.941 107 K CA -0.728 55.699 56.287 0.234 0.000 0.825 107 K CB 2.590 35.178 32.500 0.146 0.000 1.119 107 K HN 0.663 nan 8.250 nan 0.000 0.430 108 F N 4.213 124.284 119.950 0.201 0.000 2.539 108 F HA 0.352 4.879 4.527 -0.000 0.000 0.318 108 F C -2.400 173.484 175.800 0.140 0.000 1.135 108 F CA -2.421 55.711 58.000 0.219 0.000 0.915 108 F CB 1.480 40.654 39.000 0.291 0.000 1.176 108 F HN 0.337 nan 8.300 nan 0.000 0.440 109 P HA -0.023 nan 4.420 nan 0.000 0.268 109 P C -0.741 176.446 177.300 -0.189 0.000 1.205 109 P CA 0.018 62.959 63.100 -0.265 0.000 0.771 109 P CB 0.600 32.111 31.700 -0.314 0.000 0.858 110 N N 2.893 121.581 118.700 -0.020 0.000 2.895 110 N HA 0.031 4.771 4.740 -0.000 0.000 0.277 110 N C 1.147 176.665 175.510 0.013 0.000 1.185 110 N CA 0.005 53.084 53.050 0.048 0.000 1.106 110 N CB -0.420 38.132 38.487 0.109 0.000 1.422 110 N HN 0.218 nan 8.380 nan 0.000 0.521 111 R N 0.990 121.484 120.500 -0.010 0.000 2.152 111 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 111 R C 0.741 177.052 176.300 0.019 0.000 1.117 111 R CA 0.955 57.050 56.100 -0.009 0.000 0.981 111 R CB 0.159 30.458 30.300 -0.001 0.000 0.870 111 R HN 0.328 nan 8.270 nan 0.000 0.451 112 L N 0.686 121.929 121.223 0.034 0.000 2.607 112 L HA 0.097 4.437 4.340 -0.000 0.000 0.228 112 L C -0.030 176.856 176.870 0.027 0.000 1.123 112 L CA 0.388 55.244 54.840 0.025 0.000 0.890 112 L CB -0.229 41.843 42.059 0.021 0.000 1.103 112 L HN 0.159 nan 8.230 nan 0.000 0.468 113 N N 0.352 119.075 118.700 0.038 0.000 2.727 113 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 113 N C -0.148 175.401 175.510 0.066 0.000 1.048 113 N CA 0.545 53.627 53.050 0.053 0.000 0.714 113 N CB -1.480 37.030 38.487 0.038 0.000 0.959 113 N HN 0.321 nan 8.380 nan 0.000 0.544 114 L N 0.613 121.872 121.223 0.061 0.000 2.416 114 L HA 0.048 4.388 4.340 -0.000 0.000 0.272 114 L C 1.592 178.567 176.870 0.175 0.000 1.161 114 L CA 0.409 55.281 54.840 0.054 0.000 0.845 114 L CB 0.466 42.496 42.059 -0.047 0.000 1.119 114 L HN 0.133 nan 8.230 nan 0.000 0.464 115 E N 1.638 121.946 120.200 0.179 0.000 2.498 115 E HA 0.283 4.633 4.350 -0.000 0.000 0.203 115 E C -0.249 176.558 176.600 0.346 0.000 1.013 115 E CA -0.171 56.391 56.400 0.270 0.000 0.927 115 E CB 0.971 30.754 29.700 0.138 0.000 1.012 115 E HN 0.680 nan 8.360 nan 0.000 0.482 116 A N 1.007 123.968 122.820 0.235 0.000 2.520 116 A HA 0.554 4.874 4.320 -0.000 0.000 0.298 116 A C -1.181 176.397 177.584 -0.010 0.000 1.051 116 A CA -0.636 51.529 52.037 0.213 0.000 0.690 116 A CB 1.036 20.111 19.000 0.126 0.000 1.281 116 A HN 0.087 nan 8.150 nan 0.000 0.402 117 I N 2.066 122.603 120.570 -0.056 0.000 2.312 117 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 117 I C 0.441 176.567 176.117 0.015 0.000 1.008 117 I CA -0.160 61.069 61.300 -0.119 0.000 1.226 117 I CB 1.485 39.343 38.000 -0.235 0.000 1.371 117 I HN 0.880 nan 8.210 nan 0.000 0.468 118 N N 3.907 122.635 118.700 0.046 0.000 2.197 118 N HA 0.091 4.831 4.740 -0.000 0.000 0.201 118 N C -0.826 174.773 175.510 0.148 0.000 1.148 118 N CA -0.156 52.939 53.050 0.076 0.000 0.883 118 N CB 0.734 39.258 38.487 0.062 0.000 1.012 118 N HN 0.515 nan 8.380 nan 0.000 0.507 119 Y N 1.097 121.403 120.300 0.009 0.000 2.457 119 Y HA 0.564 5.114 4.550 0.000 0.000 0.343 119 Y C -1.455 174.472 175.900 0.046 0.000 0.994 119 Y CA -1.034 57.083 58.100 0.027 0.000 1.031 119 Y CB 1.180 39.648 38.460 0.014 0.000 1.246 119 Y HN -0.244 nan 8.280 nan 0.000 0.449 120 M N 5.431 124.693 119.600 -0.563 0.000 2.433 120 M HA 0.856 5.336 4.480 -0.000 0.000 0.290 120 M C -2.119 173.818 176.300 -0.604 0.000 1.173 120 M CA -0.560 54.487 55.300 -0.422 0.000 0.905 120 M CB 2.026 34.556 32.600 -0.117 0.000 1.692 120 M HN 0.858 nan 8.290 nan 0.000 0.462 121 A N 2.855 125.474 122.820 -0.335 0.000 2.486 121 A HA 0.953 5.273 4.320 -0.000 0.000 0.300 121 A C -1.542 176.065 177.584 0.039 0.000 1.048 121 A CA -0.497 51.451 52.037 -0.148 0.000 0.696 121 A CB 1.668 20.636 19.000 -0.055 0.000 1.278 121 A HN 1.032 nan 8.150 nan 0.000 0.405 122 A N 1.276 124.145 122.820 0.081 0.000 2.340 122 A HA 0.848 5.168 4.320 -0.000 0.000 0.331 122 A C -0.830 176.854 177.584 0.166 0.000 1.140 122 A CA -0.335 51.803 52.037 0.168 0.000 0.801 122 A CB 1.277 20.396 19.000 0.199 0.000 1.234 122 A HN 0.856 nan 8.150 nan 0.000 0.469 123 D N -1.039 119.487 120.400 0.210 0.000 2.615 123 D HA 0.609 5.249 4.640 -0.000 0.000 0.267 123 D C 0.443 176.875 176.300 0.220 0.000 1.236 123 D CA 1.086 55.197 54.000 0.185 0.000 0.839 123 D CB 1.748 42.652 40.800 0.174 0.000 1.380 123 D HN 1.569 nan 8.370 nan 0.000 0.433 124 G N 1.124 110.031 108.800 0.179 0.000 2.525 124 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.248 124 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.248 124 G C -0.591 174.428 174.900 0.198 0.000 1.238 124 G CA 0.095 45.308 45.100 0.189 0.000 0.926 124 G HN 0.572 nan 8.290 nan 0.000 0.574 125 D N 0.780 121.326 120.400 0.243 0.000 3.057 125 D HA 0.481 5.121 4.640 -0.000 0.000 0.246 125 D C -0.559 175.842 176.300 0.167 0.000 1.238 125 D CA 0.534 54.636 54.000 0.170 0.000 0.949 125 D CB -0.015 40.866 40.800 0.136 0.000 1.086 125 D HN 0.300 nan 8.370 nan 0.000 0.487 126 F N 1.126 121.012 119.950 -0.105 0.000 2.607 126 F HA 0.240 4.767 4.527 0.001 0.000 0.322 126 F C -0.905 174.796 175.800 -0.165 0.000 1.176 126 F CA -1.008 56.812 58.000 -0.299 0.000 0.977 126 F CB 1.579 40.218 39.000 -0.603 0.000 1.242 126 F HN -0.322 nan 8.300 nan 0.000 0.465 127 K N 7.784 127.860 120.400 -0.539 0.000 2.316 127 K HA 0.506 4.826 4.320 -0.000 0.000 0.267 127 K C -0.584 175.637 176.600 -0.632 0.000 1.025 127 K CA -0.514 55.520 56.287 -0.422 0.000 0.896 127 K CB 0.785 33.133 32.500 -0.254 0.000 1.124 127 K HN 0.715 nan 8.250 nan 0.000 0.451 128 I N 5.204 125.493 120.570 -0.468 0.000 2.598 128 I HA -0.004 4.166 4.170 -0.000 0.000 0.284 128 I C 0.636 176.599 176.117 -0.257 0.000 1.140 128 I CA 0.254 61.322 61.300 -0.386 0.000 1.420 128 I CB 0.410 38.303 38.000 -0.180 0.000 1.387 128 I HN 0.430 nan 8.210 nan 0.000 0.553 132 A N 4.098 126.618 122.820 -0.499 0.000 2.475 132 A HA 1.007 5.327 4.320 -0.000 0.000 0.301 132 A C -1.536 175.659 177.584 -0.647 0.000 1.059 132 A CA -0.489 51.247 52.037 -0.502 0.000 0.710 132 A CB 1.542 20.422 19.000 -0.200 0.000 1.288 132 A HN 0.757 nan 8.150 nan 0.000 0.408 133 F N 1.538 121.496 119.950 0.014 0.000 2.402 133 F HA 0.477 5.003 4.527 -0.002 0.000 0.355 133 F C 0.020 175.828 175.800 0.013 0.000 1.123 133 F CA -0.463 57.548 58.000 0.018 0.000 1.021 133 F CB 1.644 40.658 39.000 0.022 0.000 1.160 133 F HN 0.466 nan 8.300 nan 0.000 0.451 134 D N 0.000 120.486 120.400 0.143 0.000 6.856 134 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 134 D CA 0.000 54.052 54.000 0.087 0.000 0.868 134 D CB 0.000 40.825 40.800 0.041 0.000 0.688 134 D HN 0.000 nan 8.370 nan 0.000 0.683