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 3b5h_1_D DATA FIRST_RESID 23 DATA SEQUENCE AGTVFTTVED LGSKILLTcS LNDSATEVTG HRWLKGGVVL KEDALPGQKT DATA SEQUENCE EFKVDSDDQW GEYScVFLPE PMGTANIQLH GPPRVKAVKS SEHINEGETA DATA SEQUENCE MLVcKSESVP PVTDWAWYKI TDSEDKALMN GSESRFFVSS SQGRSELHIE DATA SEQUENCE NLNMEADPGQ YRcNGTSSKG SDQAIITLR 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.565 177.584 -0.032 0.000 1.274 23 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 23 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 24 G N -0.591 108.180 108.800 -0.048 0.000 2.642 24 G HA2 0.675 4.616 3.960 -0.031 0.000 0.293 24 G HA3 0.675 4.616 3.960 -0.031 0.000 0.293 24 G C -0.315 174.549 174.900 -0.061 0.000 1.341 24 G CA 0.397 45.463 45.100 -0.057 0.000 0.916 24 G HN 1.631 nan 8.290 nan 0.000 0.474 25 T N -1.714 112.816 114.554 -0.039 0.000 2.889 25 T HA 0.562 4.894 4.350 -0.031 0.000 0.291 25 T C -0.264 174.414 174.700 -0.037 0.000 0.995 25 T CA -0.513 61.579 62.100 -0.012 0.000 1.092 25 T CB 1.476 70.366 68.868 0.037 0.000 0.954 25 T HN 0.430 nan 8.240 nan 0.000 0.506 26 V N 5.121 125.016 119.914 -0.031 0.000 2.370 26 V HA 0.585 4.687 4.120 -0.031 0.000 0.283 26 V C -0.220 175.914 176.094 0.066 0.000 1.023 26 V CA -0.972 61.289 62.300 -0.065 0.000 0.857 26 V CB 0.329 32.105 31.823 -0.078 0.000 0.985 26 V HN 0.929 nan 8.190 nan 0.000 0.443 27 F N 2.717 122.660 119.950 -0.011 0.000 2.523 27 F HA 0.957 5.466 4.527 -0.031 0.000 0.329 27 F C 0.081 175.911 175.800 0.049 0.000 1.061 27 F CA -0.585 57.425 58.000 0.016 0.000 0.967 27 F CB 1.901 40.906 39.000 0.008 0.000 1.218 27 F HN 0.501 nan 8.300 nan 0.000 0.480 28 T N -0.636 114.070 114.554 0.253 0.000 2.906 28 T HA 0.761 5.092 4.350 -0.031 0.000 0.295 28 T C -0.679 174.153 174.700 0.220 0.000 1.061 28 T CA -0.427 61.764 62.100 0.151 0.000 1.000 28 T CB 1.438 70.379 68.868 0.123 0.000 1.103 28 T HN 1.088 nan 8.240 nan 0.000 0.486 29 T N -1.347 113.308 114.554 0.168 0.000 2.907 29 T HA 0.753 5.085 4.350 -0.031 0.000 0.292 29 T C -0.668 174.089 174.700 0.095 0.000 1.043 29 T CA -0.825 61.359 62.100 0.140 0.000 1.003 29 T CB 1.588 70.543 68.868 0.145 0.000 1.084 29 T HN 1.473 nan 8.240 nan 0.000 0.483 30 V N 1.024 120.975 119.914 0.062 0.000 2.577 30 V HA 0.751 4.852 4.120 -0.031 0.000 0.303 30 V C -1.557 174.541 176.094 0.007 0.000 1.042 30 V CA -0.574 61.742 62.300 0.027 0.000 0.872 30 V CB 1.641 33.479 31.823 0.026 0.000 0.998 30 V HN 1.098 nan 8.190 nan 0.000 0.423 31 E N 4.077 124.268 120.200 -0.014 0.000 2.234 31 E HA 0.389 4.720 4.350 -0.031 0.000 0.266 31 E C -1.543 175.036 176.600 -0.035 0.000 0.877 31 E CA -0.750 55.639 56.400 -0.019 0.000 0.758 31 E CB 2.243 31.932 29.700 -0.018 0.000 1.170 31 E HN 0.714 nan 8.360 nan 0.000 0.415 32 D N 3.116 123.499 120.400 -0.028 0.000 2.338 32 D HA 0.084 4.706 4.640 -0.031 0.000 0.255 32 D C 0.121 176.400 176.300 -0.036 0.000 1.237 32 D CA 0.092 54.073 54.000 -0.032 0.000 0.883 32 D CB 0.816 41.605 40.800 -0.020 0.000 1.087 32 D HN 0.483 nan 8.370 nan 0.000 0.485 33 L N 3.177 124.370 121.223 -0.049 0.000 2.685 33 L HA 0.203 4.524 4.340 -0.031 0.000 0.233 33 L C 1.806 178.650 176.870 -0.043 0.000 1.173 33 L CA 0.078 54.889 54.840 -0.049 0.000 0.961 33 L CB -0.136 41.883 42.059 -0.067 0.000 1.217 33 L HN 0.721 nan 8.230 nan 0.000 0.478 34 G N 0.725 109.504 108.800 -0.035 0.000 5.045 34 G HA2 -0.424 3.517 3.960 -0.031 0.000 0.229 34 G HA3 -0.424 3.517 3.960 -0.031 0.000 0.229 34 G C 1.080 175.962 174.900 -0.030 0.000 1.440 34 G CA 0.598 45.681 45.100 -0.028 0.000 0.936 34 G HN 0.441 nan 8.290 nan 0.000 0.690 35 S N 0.709 116.386 115.700 -0.038 0.000 2.548 35 S HA 0.508 4.960 4.470 -0.031 0.000 0.215 35 S C 0.718 175.285 174.600 -0.055 0.000 0.976 35 S CA 1.350 59.526 58.200 -0.039 0.000 0.908 35 S CB 0.307 63.483 63.200 -0.040 0.000 0.781 35 S HN 0.806 nan 8.310 nan 0.000 0.519 36 K N 0.294 120.651 120.400 -0.071 0.000 2.533 36 K HA 0.534 4.836 4.320 -0.031 0.000 0.272 36 K C -1.601 174.936 176.600 -0.104 0.000 0.985 36 K CA -0.883 55.341 56.287 -0.104 0.000 0.876 36 K CB 1.473 33.887 32.500 -0.144 0.000 1.452 36 K HN 0.006 nan 8.250 nan 0.000 0.439 37 I N 2.260 122.749 120.570 -0.135 0.000 2.354 37 I HA 0.293 4.444 4.170 -0.031 0.000 0.292 37 I C -0.230 175.779 176.117 -0.180 0.000 0.989 37 I CA -0.641 60.581 61.300 -0.130 0.000 1.188 37 I CB 1.155 39.084 38.000 -0.119 0.000 1.342 37 I HN 0.516 nan 8.210 nan 0.000 0.457 38 L N 6.560 127.698 121.223 -0.141 0.000 2.260 38 L HA 0.337 4.659 4.340 -0.031 0.000 0.289 38 L C -0.996 175.803 176.870 -0.118 0.000 1.057 38 L CA -0.747 53.999 54.840 -0.157 0.000 0.811 38 L CB 1.139 43.133 42.059 -0.109 0.000 1.184 38 L HN 0.324 nan 8.230 nan 0.000 0.429 39 L N 4.448 125.570 121.223 -0.169 0.000 2.295 39 L HA 0.554 4.876 4.340 -0.031 0.000 0.285 39 L C 0.368 177.262 176.870 0.041 0.000 1.035 39 L CA -0.084 54.723 54.840 -0.055 0.000 0.806 39 L CB 1.766 43.744 42.059 -0.134 0.000 1.214 39 L HN 0.624 nan 8.230 nan 0.000 0.426 40 T N -0.189 114.490 114.554 0.209 0.000 2.909 40 T HA 0.744 5.076 4.350 -0.031 0.000 0.299 40 T C -0.842 173.992 174.700 0.224 0.000 1.073 40 T CA -0.637 61.605 62.100 0.237 0.000 0.999 40 T CB 1.441 70.365 68.868 0.094 0.000 1.098 40 T HN 0.497 nan 8.240 nan 0.000 0.477 41 c N 1.981 120.676 118.600 0.159 0.000 2.547 41 c HA 0.881 5.433 4.570 -0.031 0.000 0.313 41 c C -0.113 173.942 174.090 -0.059 0.000 1.191 41 c CA -0.561 55.767 56.329 -0.001 0.000 1.474 41 c CB 1.585 44.090 42.510 -0.007 0.000 2.081 41 c HN 1.054 nan 8.230 nan 0.000 0.476 42 S N 2.033 117.495 115.700 -0.396 0.000 2.526 42 S HA 0.671 5.122 4.470 -0.031 0.000 0.293 42 S C -1.022 173.295 174.600 -0.471 0.000 1.092 42 S CA -0.549 57.373 58.200 -0.464 0.000 0.980 42 S CB 1.278 63.933 63.200 -0.909 0.000 1.048 42 S HN 0.623 nan 8.310 nan 0.000 0.483 43 L N 2.828 123.799 121.223 -0.420 0.000 2.322 43 L HA 0.550 4.872 4.340 -0.031 0.000 0.279 43 L C -0.353 176.402 176.870 -0.192 0.000 1.036 43 L CA -0.402 54.142 54.840 -0.493 0.000 0.807 43 L CB 1.229 42.798 42.059 -0.817 0.000 1.226 43 L HN 0.651 nan 8.230 nan 0.000 0.433 44 N N 1.799 120.434 118.700 -0.108 0.000 2.260 44 N HA 0.167 4.888 4.740 -0.031 0.000 0.293 44 N C -1.320 174.177 175.510 -0.022 0.000 1.058 44 N CA -0.480 52.570 53.050 0.001 0.000 0.824 44 N CB 1.862 40.420 38.487 0.118 0.000 1.551 44 N HN 0.610 nan 8.380 nan 0.000 0.475 45 D N 0.254 120.648 120.400 -0.011 0.000 2.723 45 D HA -0.155 4.467 4.640 -0.031 0.000 0.236 45 D C -0.916 175.366 176.300 -0.030 0.000 1.138 45 D CA 0.892 54.884 54.000 -0.014 0.000 0.676 45 D CB -0.963 39.833 40.800 -0.007 0.000 1.069 45 D HN 0.144 nan 8.370 nan 0.000 0.430 46 S N -0.956 114.717 115.700 -0.045 0.000 2.667 46 S HA 0.656 5.107 4.470 -0.031 0.000 0.304 46 S C 0.979 175.560 174.600 -0.033 0.000 1.135 46 S CA -0.064 58.106 58.200 -0.051 0.000 1.125 46 S CB 0.987 64.133 63.200 -0.090 0.000 0.996 46 S HN 0.357 nan 8.310 nan 0.000 0.474 47 A N 3.531 126.339 122.820 -0.019 0.000 2.209 47 A HA 0.158 4.459 4.320 -0.031 0.000 0.212 47 A C 1.081 178.661 177.584 -0.006 0.000 1.158 47 A CA 0.448 52.480 52.037 -0.009 0.000 0.742 47 A CB -0.577 18.419 19.000 -0.006 0.000 0.790 47 A HN 0.665 nan 8.150 nan 0.000 0.472 48 T N 1.328 115.875 114.554 -0.011 0.000 2.928 48 T HA 0.156 4.487 4.350 -0.031 0.000 0.305 48 T C 0.086 174.788 174.700 0.003 0.000 1.035 48 T CA -0.125 61.972 62.100 -0.006 0.000 1.145 48 T CB 0.730 69.591 68.868 -0.010 0.000 0.963 48 T HN 0.505 nan 8.240 nan 0.000 0.545 49 E N 1.943 122.148 120.200 0.009 0.000 2.324 49 E HA 0.242 4.573 4.350 -0.031 0.000 0.271 49 E C -0.336 176.281 176.600 0.028 0.000 1.028 49 E CA -0.460 55.951 56.400 0.018 0.000 0.890 49 E CB 0.708 30.415 29.700 0.012 0.000 1.004 49 E HN 0.447 nan 8.360 nan 0.000 0.431 50 V N 4.678 124.621 119.914 0.049 0.000 2.432 50 V HA 0.187 4.289 4.120 -0.031 0.000 0.275 50 V C 0.730 176.832 176.094 0.013 0.000 1.043 50 V CA 0.577 62.922 62.300 0.075 0.000 0.925 50 V CB 1.358 33.297 31.823 0.194 0.000 0.985 50 V HN 0.908 nan 8.190 nan 0.000 0.466 51 T N 2.522 117.061 114.554 -0.024 0.000 3.054 51 T HA 0.614 4.945 4.350 -0.031 0.000 0.255 51 T C 0.627 175.242 174.700 -0.141 0.000 1.035 51 T CA 0.364 62.426 62.100 -0.063 0.000 0.941 51 T CB 0.029 68.876 68.868 -0.036 0.000 1.026 51 T HN 1.581 nan 8.240 nan 0.000 0.533 52 G N -0.231 108.417 108.800 -0.254 0.000 2.316 52 G HA2 0.505 4.447 3.960 -0.031 0.000 0.296 52 G HA3 0.505 4.447 3.960 -0.031 0.000 0.296 52 G C -2.157 172.421 174.900 -0.536 0.000 1.399 52 G CA -1.056 43.794 45.100 -0.416 0.000 0.833 52 G HN 0.498 nan 8.290 nan 0.000 0.565 53 H N -0.841 118.169 119.070 -0.100 0.000 2.865 53 H HA 0.846 5.383 4.556 -0.031 0.000 0.372 53 H C -0.125 175.109 175.328 -0.156 0.000 1.173 53 H CA -0.884 55.024 56.048 -0.234 0.000 1.147 53 H CB 2.592 32.178 29.762 -0.294 0.000 1.805 53 H HN 0.555 nan 8.280 nan 0.000 0.553 54 R N 1.779 122.200 120.500 -0.131 0.000 2.533 54 R HA 0.256 4.577 4.340 -0.031 0.000 0.288 54 R C -2.125 174.032 176.300 -0.237 0.000 1.039 54 R CA -0.780 55.262 56.100 -0.096 0.000 0.909 54 R CB 1.342 31.587 30.300 -0.091 0.000 1.195 54 R HN 0.600 nan 8.270 nan 0.000 0.438 55 W N 5.484 126.689 121.300 -0.159 0.000 2.475 55 W HA 0.515 5.156 4.660 -0.031 0.000 0.317 55 W C -0.750 175.620 176.519 -0.249 0.000 1.046 55 W CA -0.441 56.761 57.345 -0.237 0.000 1.215 55 W CB 1.426 30.645 29.460 -0.402 0.000 1.335 55 W HN 0.265 nan 8.180 nan 0.000 0.471 56 L N 3.065 124.275 121.223 -0.021 0.000 2.354 56 L HA 0.565 4.887 4.340 -0.031 0.000 0.269 56 L C -0.005 176.776 176.870 -0.149 0.000 1.005 56 L CA -1.147 53.642 54.840 -0.085 0.000 0.819 56 L CB 2.097 44.104 42.059 -0.087 0.000 1.311 56 L HN 0.298 nan 8.230 nan 0.000 0.423 57 K N 1.483 121.754 120.400 -0.216 0.000 2.895 57 K HA 0.385 4.686 4.320 -0.031 0.000 0.191 57 K C 0.481 176.955 176.600 -0.210 0.000 1.117 57 K CA 0.507 56.594 56.287 -0.333 0.000 0.988 57 K CB 0.627 32.745 32.500 -0.638 0.000 1.181 57 K HN 0.817 nan 8.250 nan 0.000 0.598 58 G N 1.266 109.986 108.800 -0.133 0.000 2.779 58 G HA2 -0.317 3.625 3.960 -0.031 0.000 0.230 58 G HA3 -0.317 3.625 3.960 -0.031 0.000 0.230 58 G C 0.319 175.181 174.900 -0.063 0.000 1.243 58 G CA 0.091 45.145 45.100 -0.077 0.000 0.769 58 G HN 0.840 nan 8.290 nan 0.000 0.516 59 G N -1.567 107.188 108.800 -0.074 0.000 2.708 59 G HA2 0.644 4.586 3.960 -0.031 0.000 0.289 59 G HA3 0.644 4.586 3.960 -0.031 0.000 0.289 59 G C -0.892 173.973 174.900 -0.059 0.000 1.416 59 G CA 0.179 45.247 45.100 -0.053 0.000 0.829 59 G HN 1.004 nan 8.290 nan 0.000 0.480 60 V N 1.008 120.900 119.914 -0.037 0.000 2.439 60 V HA 0.154 4.255 4.120 -0.031 0.000 0.271 60 V C 0.957 177.036 176.094 -0.024 0.000 1.040 60 V CA 0.008 62.290 62.300 -0.030 0.000 1.002 60 V CB 0.973 32.788 31.823 -0.012 0.000 1.000 60 V HN 0.502 nan 8.190 nan 0.000 0.477 61 V N 5.658 125.542 119.914 -0.051 0.000 2.922 61 V HA 0.296 4.397 4.120 -0.031 0.000 0.242 61 V C 0.113 176.221 176.094 0.023 0.000 1.094 61 V CA 0.593 62.853 62.300 -0.067 0.000 1.106 61 V CB 1.064 32.741 31.823 -0.244 0.000 0.799 61 V HN 0.668 nan 8.190 nan 0.000 0.474 62 L N 0.329 121.569 121.223 0.030 0.000 2.513 62 L HA 0.694 5.015 4.340 -0.031 0.000 0.261 62 L C -1.208 175.752 176.870 0.151 0.000 0.945 62 L CA -0.848 54.075 54.840 0.137 0.000 0.848 62 L CB 1.776 43.980 42.059 0.242 0.000 1.334 62 L HN 0.042 nan 8.230 nan 0.000 0.407 63 K N 2.320 122.787 120.400 0.112 0.000 2.469 63 K HA 0.814 5.116 4.320 -0.031 0.000 0.254 63 K C -1.415 175.226 176.600 0.068 0.000 0.939 63 K CA -0.126 56.209 56.287 0.079 0.000 0.812 63 K CB 1.788 34.310 32.500 0.037 0.000 1.301 63 K HN 0.773 nan 8.250 nan 0.000 0.433 64 E N 1.075 121.300 120.200 0.042 0.000 3.152 64 E HA 0.189 4.520 4.350 -0.031 0.000 0.320 64 E C -1.201 175.363 176.600 -0.061 0.000 1.108 64 E CA -0.606 55.802 56.400 0.014 0.000 1.032 64 E CB -0.209 29.525 29.700 0.057 0.000 1.351 64 E HN 0.443 nan 8.360 nan 0.000 0.391 65 D N 1.484 121.846 120.400 -0.063 0.000 1.989 65 D HA 0.137 4.758 4.640 -0.031 0.000 0.229 65 D C 1.616 177.870 176.300 -0.078 0.000 1.367 65 D CA 2.010 55.960 54.000 -0.083 0.000 0.926 65 D CB 0.018 40.789 40.800 -0.048 0.000 1.541 65 D HN 0.655 nan 8.370 nan 0.000 0.555 66 A N -1.724 121.059 122.820 -0.062 0.000 1.283 66 A HA -0.314 3.988 4.320 -0.031 0.000 0.229 66 A C 0.694 178.239 177.584 -0.065 0.000 0.488 66 A CA 1.619 53.627 52.037 -0.048 0.000 1.094 66 A CB -1.961 17.022 19.000 -0.028 0.000 1.470 66 A HN 0.454 nan 8.150 nan 0.000 0.723 67 L N 1.232 122.406 121.223 -0.083 0.000 2.453 67 L HA 0.253 4.575 4.340 -0.031 0.000 0.272 67 L C -1.397 175.404 176.870 -0.114 0.000 1.182 67 L CA -0.546 54.255 54.840 -0.064 0.000 0.858 67 L CB 0.434 42.480 42.059 -0.022 0.000 1.120 67 L HN 0.428 nan 8.230 nan 0.000 0.474 68 P HA 0.089 nan 4.420 nan 0.000 0.258 68 P C 0.609 177.997 177.300 0.147 0.000 1.416 68 P CA -0.113 63.001 63.100 0.023 0.000 0.927 68 P CB 0.331 32.051 31.700 0.033 0.000 1.444 69 G N 1.145 110.096 108.800 0.253 0.000 2.460 69 G HA2 -0.152 3.790 3.960 -0.031 0.000 0.230 69 G HA3 -0.152 3.790 3.960 -0.031 0.000 0.230 69 G C 0.592 175.729 174.900 0.395 0.000 1.248 69 G CA 0.172 45.486 45.100 0.357 0.000 0.863 69 G HN 0.124 nan 8.290 nan 0.000 0.549 70 Q N -0.529 119.402 119.800 0.218 0.000 2.384 70 Q HA 0.179 4.500 4.340 -0.031 0.000 0.207 70 Q C 0.870 176.957 176.000 0.145 0.000 0.904 70 Q CA 0.675 56.585 55.803 0.178 0.000 0.933 70 Q CB 0.192 28.983 28.738 0.089 0.000 1.077 70 Q HN 0.590 nan 8.270 nan 0.000 0.522 71 K N -0.509 119.933 120.400 0.069 0.000 2.422 71 K HA 0.530 4.831 4.320 -0.031 0.000 0.251 71 K C -1.331 175.188 176.600 -0.136 0.000 0.933 71 K CA -0.463 55.825 56.287 0.002 0.000 0.798 71 K CB 1.759 34.261 32.500 0.003 0.000 1.238 71 K HN -0.076 nan 8.250 nan 0.000 0.428 72 T N 2.139 116.615 114.554 -0.129 0.000 2.900 72 T HA 0.371 4.703 4.350 -0.031 0.000 0.295 72 T C -1.295 173.541 174.700 0.227 0.000 1.044 72 T CA -0.966 61.102 62.100 -0.053 0.000 0.995 72 T CB 1.579 70.347 68.868 -0.168 0.000 1.072 72 T HN 0.676 nan 8.240 nan 0.000 0.473 73 E N 1.168 121.466 120.200 0.164 0.000 2.393 73 E HA 0.763 5.095 4.350 -0.031 0.000 0.273 73 E C -1.772 174.602 176.600 -0.377 0.000 0.918 73 E CA -1.043 55.341 56.400 -0.027 0.000 0.773 73 E CB 2.514 32.178 29.700 -0.062 0.000 1.275 73 E HN 0.471 nan 8.360 nan 0.000 0.451 74 F N 0.617 120.058 119.950 -0.849 0.000 2.615 74 F HA 0.413 4.922 4.527 -0.031 0.000 0.312 74 F C -1.595 173.830 175.800 -0.625 0.000 1.119 74 F CA -0.624 56.803 58.000 -0.954 0.000 0.979 74 F CB 1.996 39.960 39.000 -1.726 0.000 1.266 74 F HN 0.365 nan 8.300 nan 0.000 0.444 75 K N 5.554 125.221 120.400 -1.221 0.000 2.293 75 K HA 0.590 4.891 4.320 -0.031 0.000 0.267 75 K C -1.252 174.825 176.600 -0.872 0.000 1.010 75 K CA -0.896 54.918 56.287 -0.788 0.000 0.875 75 K CB 2.263 34.437 32.500 -0.544 0.000 1.106 75 K HN 0.384 nan 8.250 nan 0.000 0.450 76 V N 3.420 123.036 119.914 -0.496 0.000 2.465 76 V HA 0.050 4.152 4.120 -0.031 0.000 0.279 76 V C 0.142 176.118 176.094 -0.196 0.000 1.045 76 V CA -0.715 61.408 62.300 -0.294 0.000 0.938 76 V CB 1.153 32.797 31.823 -0.298 0.000 0.986 76 V HN 0.673 nan 8.190 nan 0.000 0.467 77 D N 2.680 123.008 120.400 -0.120 0.000 2.399 77 D HA 0.054 4.676 4.640 -0.031 0.000 0.241 77 D C 1.416 177.705 176.300 -0.019 0.000 1.133 77 D CA 0.423 54.383 54.000 -0.066 0.000 0.890 77 D CB 1.377 42.160 40.800 -0.028 0.000 1.201 77 D HN 0.705 nan 8.370 nan 0.000 0.432 78 S N 1.041 116.735 115.700 -0.009 0.000 2.419 78 S HA -0.206 4.245 4.470 -0.031 0.000 0.235 78 S C 1.121 175.766 174.600 0.075 0.000 1.019 78 S CA 0.928 59.141 58.200 0.022 0.000 0.982 78 S CB 0.019 63.226 63.200 0.011 0.000 0.789 78 S HN 0.361 nan 8.310 nan 0.000 0.490 79 D N 1.724 122.174 120.400 0.084 0.000 2.312 79 D HA 0.035 4.656 4.640 -0.031 0.000 0.211 79 D C 0.615 177.069 176.300 0.257 0.000 0.964 79 D CA 0.780 54.865 54.000 0.143 0.000 0.877 79 D CB -0.246 40.621 40.800 0.111 0.000 0.924 79 D HN 0.446 nan 8.370 nan 0.000 0.515 80 D N -0.300 120.207 120.400 0.178 0.000 2.398 80 D HA -0.030 4.592 4.640 -0.031 0.000 0.210 80 D C 0.621 176.907 176.300 -0.023 0.000 1.094 80 D CA -0.025 54.032 54.000 0.094 0.000 0.839 80 D CB -0.027 40.793 40.800 0.034 0.000 0.963 80 D HN 0.147 nan 8.370 nan 0.000 0.506 81 Q N 1.621 121.513 119.800 0.154 0.000 3.025 81 Q HA 0.066 4.387 4.340 -0.031 0.000 0.251 81 Q C -0.886 175.299 176.000 0.308 0.000 1.348 81 Q CA 0.021 55.913 55.803 0.148 0.000 0.906 81 Q CB -0.227 28.581 28.738 0.117 0.000 1.764 81 Q HN 0.303 nan 8.270 nan 0.000 0.535 82 W N -0.057 121.355 121.300 0.187 0.000 2.937 82 W HA 0.547 5.191 4.660 -0.027 0.000 0.360 82 W C -0.408 176.219 176.519 0.178 0.000 1.215 82 W CA -0.275 57.153 57.345 0.139 0.000 1.183 82 W CB -0.076 29.426 29.460 0.071 0.000 1.458 82 W HN 0.463 nan 8.180 nan 0.000 0.574 83 G N 1.251 110.292 108.800 0.402 0.000 2.828 83 G HA2 -0.182 3.759 3.960 -0.031 0.000 0.463 83 G HA3 -0.182 3.759 3.960 -0.031 0.000 0.463 83 G C -1.248 173.694 174.900 0.071 0.000 1.394 83 G CA 0.039 45.237 45.100 0.165 0.000 0.862 83 G HN 0.940 nan 8.290 nan 0.000 0.540 84 E N -0.259 119.927 120.200 -0.022 0.000 2.109 84 E HA 0.609 4.940 4.350 -0.031 0.000 0.278 84 E C -0.678 175.870 176.600 -0.087 0.000 0.954 84 E CA -0.654 55.765 56.400 0.031 0.000 0.779 84 E CB 0.456 30.175 29.700 0.032 0.000 1.093 84 E HN 0.455 nan 8.360 nan 0.000 0.401 85 Y N 1.804 122.117 120.300 0.021 0.000 2.352 85 Y HA 0.384 4.915 4.550 -0.030 0.000 0.326 85 Y C 0.209 176.136 175.900 0.045 0.000 1.166 85 Y CA -0.445 57.679 58.100 0.040 0.000 1.182 85 Y CB 1.970 40.504 38.460 0.124 0.000 1.216 85 Y HN 0.468 nan 8.280 nan 0.000 0.474 86 S N 0.867 116.646 115.700 0.130 0.000 2.614 86 S HA 0.579 5.030 4.470 -0.031 0.000 0.288 86 S C -0.769 173.643 174.600 -0.313 0.000 1.137 86 S CA -1.073 57.095 58.200 -0.054 0.000 0.992 86 S CB 0.107 63.265 63.200 -0.071 0.000 1.026 86 S HN 0.867 nan 8.310 nan 0.000 0.486 87 c N 2.020 120.219 118.600 -0.669 0.000 2.401 87 c HA 0.941 5.493 4.570 -0.031 0.000 0.365 87 c C 0.467 174.205 174.090 -0.586 0.000 1.250 87 c CA -0.583 55.029 56.329 -1.196 0.000 2.131 87 c CB -0.105 41.364 42.510 -1.736 0.000 2.445 87 c HN 1.354 nan 8.230 nan 0.000 0.550 88 V N 2.877 122.457 119.914 -0.557 0.000 2.808 88 V HA 0.761 4.862 4.120 -0.031 0.000 0.308 88 V C -1.472 174.483 176.094 -0.231 0.000 1.099 88 V CA -0.528 61.632 62.300 -0.234 0.000 0.920 88 V CB 1.696 33.437 31.823 -0.136 0.000 1.014 88 V HN 0.845 nan 8.190 nan 0.000 0.425 89 F N 5.476 125.376 119.950 -0.083 0.000 2.436 89 F HA 0.702 5.211 4.527 -0.031 0.000 0.340 89 F C 0.173 175.967 175.800 -0.009 0.000 1.113 89 F CA -0.621 57.386 58.000 0.013 0.000 1.022 89 F CB 1.812 40.823 39.000 0.017 0.000 1.128 89 F HN 0.392 nan 8.300 nan 0.000 0.466 90 L N 5.475 126.775 121.223 0.129 0.000 2.322 90 L HA 0.530 4.852 4.340 -0.031 0.000 0.279 90 L C -2.341 174.560 176.870 0.051 0.000 1.036 90 L CA -2.122 52.746 54.840 0.047 0.000 0.807 90 L CB 1.542 43.589 42.059 -0.019 0.000 1.226 90 L HN 0.333 nan 8.230 nan 0.000 0.433 91 P HA 0.184 nan 4.420 nan 0.000 0.284 91 P C -0.771 176.547 177.300 0.029 0.000 1.253 91 P CA -0.557 62.555 63.100 0.019 0.000 0.800 91 P CB 0.819 32.524 31.700 0.008 0.000 0.961 92 E N 2.928 123.140 120.200 0.020 0.000 2.436 92 E HA 0.021 4.352 4.350 -0.031 0.000 0.262 92 E C -1.401 175.205 176.600 0.010 0.000 1.063 92 E CA -0.750 55.660 56.400 0.017 0.000 0.944 92 E CB 0.034 29.737 29.700 0.005 0.000 0.950 92 E HN 0.420 nan 8.360 nan 0.000 0.444 93 P HA 0.121 nan 4.420 nan 0.000 0.263 93 P C -0.103 177.201 177.300 0.006 0.000 1.821 93 P CA -0.027 63.077 63.100 0.007 0.000 1.186 93 P CB -0.105 31.595 31.700 -0.000 0.000 1.623 94 M N -2.233 117.375 119.600 0.013 0.000 2.722 94 M HA 0.394 4.856 4.480 -0.031 0.000 0.238 94 M C 0.498 176.768 176.300 -0.051 0.000 1.098 94 M CA 0.626 55.918 55.300 -0.013 0.000 1.062 94 M CB -0.392 32.203 32.600 -0.010 0.000 1.573 94 M HN -0.003 nan 8.290 nan 0.000 0.531 95 G N -0.895 107.903 108.800 -0.004 0.000 2.270 95 G HA2 0.400 4.342 3.960 -0.031 0.000 0.295 95 G HA3 0.400 4.342 3.960 -0.031 0.000 0.295 95 G C -1.531 173.432 174.900 0.105 0.000 1.732 95 G CA -0.323 44.759 45.100 -0.029 0.000 0.909 95 G HN 0.233 nan 8.290 nan 0.000 0.730 96 T N -0.648 113.934 114.554 0.046 0.000 3.047 96 T HA 0.885 5.217 4.350 -0.031 0.000 0.340 96 T C -0.765 173.928 174.700 -0.012 0.000 1.421 96 T CA 0.748 62.860 62.100 0.021 0.000 1.090 96 T CB 1.263 70.123 68.868 -0.012 0.000 1.292 96 T HN 2.263 nan 8.240 nan 0.000 0.480 97 A N 3.618 126.409 122.820 -0.048 0.000 2.515 97 A HA 0.849 5.150 4.320 -0.031 0.000 0.296 97 A C -0.907 176.657 177.584 -0.033 0.000 1.094 97 A CA -0.937 51.084 52.037 -0.028 0.000 0.718 97 A CB 1.486 20.483 19.000 -0.005 0.000 1.307 97 A HN 0.850 nan 8.150 nan 0.000 0.408 98 N N -0.008 118.701 118.700 0.016 0.000 2.361 98 N HA 0.648 5.369 4.740 -0.031 0.000 0.302 98 N C -1.408 174.161 175.510 0.098 0.000 1.074 98 N CA -0.401 52.678 53.050 0.049 0.000 0.850 98 N CB 1.737 40.251 38.487 0.045 0.000 1.228 98 N HN 0.524 nan 8.380 nan 0.000 0.491 99 I N 1.643 122.306 120.570 0.155 0.000 2.436 99 I HA 0.184 4.336 4.170 -0.031 0.000 0.289 99 I C -0.457 175.793 176.117 0.222 0.000 1.010 99 I CA -0.746 60.665 61.300 0.185 0.000 1.098 99 I CB 1.993 40.117 38.000 0.207 0.000 1.266 99 I HN 0.379 nan 8.210 nan 0.000 0.434 100 Q N 6.278 126.207 119.800 0.215 0.000 2.257 100 Q HA 0.587 4.909 4.340 -0.031 0.000 0.255 100 Q C -1.646 174.555 176.000 0.336 0.000 0.920 100 Q CA -0.186 55.762 55.803 0.242 0.000 0.927 100 Q CB 1.438 30.309 28.738 0.222 0.000 1.229 100 Q HN 0.601 nan 8.270 nan 0.000 0.433 101 L N 3.881 125.285 121.223 0.302 0.000 2.334 101 L HA 0.461 4.782 4.340 -0.031 0.000 0.275 101 L C -0.250 176.787 176.870 0.278 0.000 1.036 101 L CA -0.720 54.313 54.840 0.322 0.000 0.807 101 L CB 1.377 43.581 42.059 0.241 0.000 1.231 101 L HN 0.755 nan 8.230 nan 0.000 0.438 102 H N 2.369 121.508 119.070 0.115 0.000 2.530 102 H HA 0.243 4.781 4.556 -0.030 0.000 0.246 102 H C 0.188 175.570 175.328 0.089 0.000 1.346 102 H CA -0.377 55.730 56.048 0.097 0.000 1.424 102 H CB 1.436 31.239 29.762 0.068 0.000 1.445 102 H HN 0.814 nan 8.280 nan 0.000 0.511 103 G N 2.363 111.268 108.800 0.176 0.000 2.531 103 G HA2 0.305 4.246 3.960 -0.031 0.000 0.281 103 G HA3 0.305 4.246 3.960 -0.031 0.000 0.281 103 G C -2.429 172.519 174.900 0.080 0.000 1.382 103 G CA -1.272 43.910 45.100 0.137 0.000 1.045 103 G HN 0.186 nan 8.290 nan 0.000 0.533 104 P HA 0.226 nan 4.420 nan 0.000 0.271 104 P C -2.264 175.025 177.300 -0.018 0.000 1.244 104 P CA -0.795 62.310 63.100 0.009 0.000 0.793 104 P CB 0.190 31.891 31.700 0.002 0.000 0.984 105 P HA 0.341 nan 4.420 nan 0.000 0.278 105 P C -0.863 176.381 177.300 -0.093 0.000 1.258 105 P CA -0.288 62.761 63.100 -0.085 0.000 0.811 105 P CB 0.991 32.612 31.700 -0.131 0.000 1.063 106 R N 0.381 120.821 120.500 -0.100 0.000 2.500 106 R HA 0.519 4.841 4.340 -0.031 0.000 0.299 106 R C -1.172 175.090 176.300 -0.063 0.000 1.038 106 R CA -0.769 55.272 56.100 -0.098 0.000 0.903 106 R CB 1.783 31.998 30.300 -0.141 0.000 1.177 106 R HN 0.232 nan 8.270 nan 0.000 0.455 107 V N 3.005 122.892 119.914 -0.045 0.000 2.628 107 V HA 0.526 4.628 4.120 -0.031 0.000 0.306 107 V C -0.141 175.968 176.094 0.024 0.000 1.045 107 V CA -0.871 61.444 62.300 0.025 0.000 0.905 107 V CB 2.112 33.953 31.823 0.029 0.000 0.997 107 V HN 0.632 nan 8.190 nan 0.000 0.436 108 K N 2.038 122.471 120.400 0.054 0.000 2.477 108 K HA 0.813 5.114 4.320 -0.031 0.000 0.255 108 K C -0.702 175.928 176.600 0.051 0.000 0.952 108 K CA -0.742 55.565 56.287 0.033 0.000 0.826 108 K CB 2.790 35.297 32.500 0.011 0.000 1.331 108 K HN 0.775 nan 8.250 nan 0.000 0.437 109 A N 1.495 124.341 122.820 0.043 0.000 2.354 109 A HA 0.253 4.555 4.320 -0.031 0.000 0.269 109 A C 1.132 178.740 177.584 0.040 0.000 1.109 109 A CA -0.477 51.594 52.037 0.056 0.000 0.800 109 A CB 0.522 19.560 19.000 0.064 0.000 1.045 109 A HN 0.513 nan 8.150 nan 0.000 0.489 110 V N 2.108 122.046 119.914 0.040 0.000 2.244 110 V HA -0.085 4.017 4.120 -0.031 0.000 0.244 110 V C 1.057 177.156 176.094 0.008 0.000 1.042 110 V CA 1.809 64.120 62.300 0.018 0.000 1.006 110 V CB -0.422 31.406 31.823 0.008 0.000 0.641 110 V HN 0.788 nan 8.190 nan 0.000 0.446 111 K N 0.202 120.605 120.400 0.005 0.000 2.464 111 K HA 0.267 4.569 4.320 -0.031 0.000 0.252 111 K C 0.941 177.541 176.600 0.001 0.000 1.000 111 K CA 0.240 56.521 56.287 -0.010 0.000 0.951 111 K CB 1.446 33.925 32.500 -0.036 0.000 1.183 111 K HN 0.400 nan 8.250 nan 0.000 0.445 112 S N 0.127 115.833 115.700 0.010 0.000 2.447 112 S HA -0.095 4.357 4.470 -0.031 0.000 0.233 112 S C 0.752 175.361 174.600 0.015 0.000 1.006 112 S CA 0.113 58.329 58.200 0.027 0.000 0.957 112 S CB -0.184 63.032 63.200 0.028 0.000 0.773 112 S HN 0.434 nan 8.310 nan 0.000 0.507 113 S N 0.292 115.976 115.700 -0.027 0.000 2.502 113 S HA 0.776 5.228 4.470 -0.031 0.000 0.304 113 S C -1.012 173.467 174.600 -0.202 0.000 1.097 113 S CA -0.765 57.390 58.200 -0.075 0.000 1.045 113 S CB 2.129 65.300 63.200 -0.049 0.000 1.019 113 S HN 0.278 nan 8.310 nan 0.000 0.481 114 E N 0.316 120.346 120.200 -0.284 0.000 2.343 114 E HA 0.492 4.824 4.350 -0.031 0.000 0.278 114 E C -0.276 176.066 176.600 -0.430 0.000 0.910 114 E CA -0.611 55.566 56.400 -0.372 0.000 0.757 114 E CB 1.236 30.839 29.700 -0.162 0.000 1.218 114 E HN 0.883 nan 8.360 nan 0.000 0.435 115 H N 3.555 122.629 119.070 0.005 0.000 1.785 115 H HA 0.192 4.732 4.556 -0.027 0.000 0.156 115 H C 1.145 176.468 175.328 -0.009 0.000 1.015 115 H CA 0.348 56.399 56.048 0.005 0.000 1.056 115 H CB 0.164 29.933 29.762 0.012 0.000 0.903 115 H HN 0.391 nan 8.280 nan 0.000 0.313 116 I N 1.077 121.772 120.570 0.209 0.000 4.793 116 I HA -0.406 3.745 4.170 -0.031 0.000 0.044 116 I C 0.617 176.766 176.117 0.054 0.000 0.631 116 I CA 1.851 63.208 61.300 0.096 0.000 0.536 116 I CB -1.841 36.174 38.000 0.024 0.000 0.530 116 I HN 0.362 nan 8.210 nan 0.000 0.155 117 N N 1.477 120.193 118.700 0.027 0.000 2.502 117 N HA 0.507 5.228 4.740 -0.031 0.000 0.280 117 N C -0.433 175.084 175.510 0.012 0.000 1.223 117 N CA -0.171 52.884 53.050 0.008 0.000 0.966 117 N CB 1.782 40.260 38.487 -0.015 0.000 1.203 117 N HN 0.389 nan 8.380 nan 0.000 0.565 118 E N -1.257 118.944 120.200 0.002 0.000 2.278 118 E HA 0.473 4.805 4.350 -0.031 0.000 0.272 118 E C -0.242 176.353 176.600 -0.008 0.000 0.890 118 E CA -0.509 55.892 56.400 0.002 0.000 0.770 118 E CB 0.745 30.448 29.700 0.006 0.000 1.212 118 E HN 0.650 nan 8.360 nan 0.000 0.415 119 G N 3.256 112.049 108.800 -0.012 0.000 2.249 119 G HA2 -0.280 3.661 3.960 -0.031 0.000 0.273 119 G HA3 -0.280 3.661 3.960 -0.031 0.000 0.273 119 G C 0.057 174.941 174.900 -0.026 0.000 1.036 119 G CA 0.925 46.014 45.100 -0.019 0.000 0.824 119 G HN 0.493 nan 8.290 nan 0.000 0.504 120 E N -1.554 118.627 120.200 -0.032 0.000 2.469 120 E HA 0.537 4.868 4.350 -0.031 0.000 0.237 120 E C -0.454 176.114 176.600 -0.053 0.000 0.840 120 E CA -0.688 55.690 56.400 -0.037 0.000 0.894 120 E CB 0.776 30.457 29.700 -0.031 0.000 1.681 120 E HN 0.052 nan 8.360 nan 0.000 0.401 121 T N 1.384 115.907 114.554 -0.053 0.000 2.875 121 T HA 0.416 4.748 4.350 -0.031 0.000 0.307 121 T C -0.328 174.309 174.700 -0.106 0.000 1.013 121 T CA -0.444 61.618 62.100 -0.063 0.000 0.970 121 T CB 0.368 69.220 68.868 -0.027 0.000 0.986 121 T HN 0.437 nan 8.240 nan 0.000 0.536 122 A N 4.971 127.708 122.820 -0.138 0.000 2.404 122 A HA 0.454 4.755 4.320 -0.031 0.000 0.273 122 A C 0.422 177.832 177.584 -0.291 0.000 1.144 122 A CA -0.358 51.567 52.037 -0.186 0.000 0.806 122 A CB -0.022 18.867 19.000 -0.185 0.000 1.080 122 A HN 0.822 nan 8.150 nan 0.000 0.509 123 M N 4.883 124.286 119.600 -0.328 0.000 2.152 123 M HA 0.307 4.769 4.480 -0.031 0.000 0.354 123 M C -1.268 174.805 176.300 -0.379 0.000 1.173 123 M CA -0.158 54.836 55.300 -0.509 0.000 1.110 123 M CB -0.135 32.179 32.600 -0.477 0.000 1.366 123 M HN 0.603 nan 8.290 nan 0.000 0.415 124 L N 3.870 124.837 121.223 -0.428 0.000 2.357 124 L HA 0.698 5.020 4.340 -0.031 0.000 0.273 124 L C -0.325 176.413 176.870 -0.221 0.000 1.080 124 L CA -0.735 53.923 54.840 -0.303 0.000 0.803 124 L CB 1.632 43.454 42.059 -0.395 0.000 1.174 124 L HN 0.401 nan 8.230 nan 0.000 0.443 125 V N 2.265 122.215 119.914 0.060 0.000 2.817 125 V HA 0.474 4.575 4.120 -0.031 0.000 0.303 125 V C -0.982 175.230 176.094 0.195 0.000 1.151 125 V CA -0.401 61.983 62.300 0.139 0.000 0.929 125 V CB 1.855 33.670 31.823 -0.012 0.000 1.030 125 V HN 0.932 nan 8.190 nan 0.000 0.427 126 c N 5.747 124.423 118.600 0.127 0.000 2.595 126 c HA 0.865 5.416 4.570 -0.031 0.000 0.338 126 c C -0.324 173.698 174.090 -0.113 0.000 1.219 126 c CA -0.712 55.605 56.329 -0.021 0.000 1.811 126 c CB 1.868 44.322 42.510 -0.092 0.000 2.313 126 c HN 1.041 nan 8.230 nan 0.000 0.499 127 K N 0.197 120.628 120.400 0.052 0.000 2.435 127 K HA 0.741 5.043 4.320 -0.031 0.000 0.251 127 K C -1.062 175.693 176.600 0.258 0.000 0.954 127 K CA -0.182 56.172 56.287 0.111 0.000 0.820 127 K CB 1.789 34.324 32.500 0.057 0.000 1.292 127 K HN 0.543 nan 8.250 nan 0.000 0.436 128 S N 1.046 116.915 115.700 0.282 0.000 2.478 128 S HA 0.182 4.633 4.470 -0.031 0.000 0.312 128 S C -0.566 174.086 174.600 0.086 0.000 1.094 128 S CA -0.684 57.641 58.200 0.209 0.000 1.081 128 S CB 0.805 64.165 63.200 0.267 0.000 1.007 128 S HN 0.774 nan 8.310 nan 0.000 0.475 129 E N 2.746 122.955 120.200 0.015 0.000 2.939 129 E HA 0.312 4.644 4.350 -0.031 0.000 0.215 129 E C -0.323 176.242 176.600 -0.059 0.000 1.025 129 E CA -0.687 55.697 56.400 -0.028 0.000 1.259 129 E CB 0.179 29.842 29.700 -0.062 0.000 1.228 129 E HN 0.478 nan 8.360 nan 0.000 0.443 130 S N -0.209 115.469 115.700 -0.037 0.000 2.607 130 S HA 0.647 5.098 4.470 -0.031 0.000 0.303 130 S C -0.559 174.021 174.600 -0.033 0.000 1.086 130 S CA -0.889 57.282 58.200 -0.049 0.000 0.995 130 S CB 2.299 65.460 63.200 -0.065 0.000 1.084 130 S HN 0.240 nan 8.310 nan 0.000 0.507 131 V N 2.366 122.256 119.914 -0.039 0.000 2.524 131 V HA 0.603 4.705 4.120 -0.031 0.000 0.297 131 V C -2.730 173.319 176.094 -0.075 0.000 1.035 131 V CA -2.026 60.232 62.300 -0.070 0.000 0.867 131 V CB 1.853 33.607 31.823 -0.114 0.000 1.004 131 V HN 0.952 nan 8.190 nan 0.000 0.426 132 P HA 0.371 nan 4.420 nan 0.000 0.272 132 P C -2.823 174.469 177.300 -0.013 0.000 1.240 132 P CA -1.398 61.702 63.100 0.001 0.000 0.791 132 P CB -0.213 31.518 31.700 0.052 0.000 0.978 133 P HA -0.006 nan 4.420 nan 0.000 0.268 133 P C -0.344 176.927 177.300 -0.048 0.000 1.208 133 P CA 0.080 63.178 63.100 -0.005 0.000 0.777 133 P CB 0.141 31.856 31.700 0.025 0.000 0.875 134 V N 2.459 122.319 119.914 -0.090 0.000 2.446 134 V HA 0.038 4.139 4.120 -0.031 0.000 0.276 134 V C 1.558 177.565 176.094 -0.145 0.000 1.030 134 V CA 1.096 63.253 62.300 -0.239 0.000 1.033 134 V CB 0.019 31.517 31.823 -0.541 0.000 0.993 134 V HN 0.791 nan 8.190 nan 0.000 0.477 135 T N -0.572 113.902 114.554 -0.132 0.000 3.054 135 T HA 0.191 4.523 4.350 -0.031 0.000 0.255 135 T C 0.171 174.854 174.700 -0.028 0.000 1.035 135 T CA -0.155 61.924 62.100 -0.035 0.000 0.941 135 T CB 0.182 69.043 68.868 -0.012 0.000 1.026 135 T HN 0.559 nan 8.240 nan 0.000 0.533 136 D N -0.203 120.115 120.400 -0.137 0.000 2.763 136 D HA 0.327 4.949 4.640 -0.031 0.000 0.235 136 D C -1.925 174.264 176.300 -0.185 0.000 1.334 136 D CA -0.423 53.534 54.000 -0.071 0.000 0.950 136 D CB 1.403 42.169 40.800 -0.056 0.000 1.433 136 D HN 0.264 nan 8.370 nan 0.000 0.580 137 W N 2.318 123.628 121.300 0.017 0.000 2.606 137 W HA 0.746 5.400 4.660 -0.011 0.000 0.332 137 W C -0.188 176.328 176.519 -0.005 0.000 1.052 137 W CA -0.681 56.658 57.345 -0.011 0.000 1.223 137 W CB 2.206 31.686 29.460 0.033 0.000 1.383 137 W HN 0.442 nan 8.180 nan 0.000 0.524 138 A N 2.714 125.641 122.820 0.178 0.000 2.459 138 A HA 0.715 5.017 4.320 -0.031 0.000 0.296 138 A C -2.095 175.447 177.584 -0.070 0.000 1.039 138 A CA -0.746 51.324 52.037 0.055 0.000 0.698 138 A CB 0.528 19.512 19.000 -0.026 0.000 1.261 138 A HN 0.640 nan 8.150 nan 0.000 0.405 139 W N 0.574 121.800 121.300 -0.123 0.000 2.512 139 W HA 0.728 5.369 4.660 -0.032 0.000 0.335 139 W C -0.819 175.513 176.519 -0.313 0.000 1.088 139 W CA 0.250 57.568 57.345 -0.045 0.000 1.236 139 W CB 1.274 30.747 29.460 0.022 0.000 1.307 139 W HN 0.606 nan 8.180 nan 0.000 0.567 140 Y N 1.035 121.510 120.300 0.291 0.000 2.534 140 Y HA 0.354 4.885 4.550 -0.031 0.000 0.345 140 Y C 0.086 176.060 175.900 0.123 0.000 1.031 140 Y CA -1.678 56.503 58.100 0.134 0.000 1.022 140 Y CB 1.607 40.098 38.460 0.052 0.000 1.292 140 Y HN 0.061 nan 8.280 nan 0.000 0.459 141 K N 3.649 124.126 120.400 0.129 0.000 2.172 141 K HA 0.534 4.836 4.320 -0.031 0.000 0.276 141 K C -0.835 175.735 176.600 -0.051 0.000 1.013 141 K CA -0.483 55.736 56.287 -0.113 0.000 0.913 141 K CB 0.987 33.370 32.500 -0.194 0.000 1.055 141 K HN 0.836 nan 8.250 nan 0.000 0.461 142 I N -0.054 120.448 120.570 -0.113 0.000 2.441 142 I HA 0.538 4.690 4.170 -0.031 0.000 0.295 142 I C -0.624 175.449 176.117 -0.073 0.000 0.994 142 I CA -0.416 60.846 61.300 -0.064 0.000 1.144 142 I CB 2.083 40.056 38.000 -0.045 0.000 1.314 142 I HN 0.343 nan 8.210 nan 0.000 0.445 143 T N 1.691 116.216 114.554 -0.047 0.000 2.868 143 T HA 0.203 4.535 4.350 -0.031 0.000 0.306 143 T C -0.544 174.139 174.700 -0.028 0.000 1.224 143 T CA -0.501 61.577 62.100 -0.037 0.000 1.012 143 T CB 1.664 70.513 68.868 -0.031 0.000 1.221 143 T HN 0.608 nan 8.240 nan 0.000 0.499 144 D N 0.659 121.045 120.400 -0.023 0.000 2.841 144 D HA 0.327 4.949 4.640 -0.031 0.000 0.244 144 D C 0.740 177.030 176.300 -0.016 0.000 1.228 144 D CA 0.310 54.298 54.000 -0.020 0.000 0.872 144 D CB -0.155 40.635 40.800 -0.016 0.000 1.082 144 D HN 0.401 nan 8.370 nan 0.000 0.457 145 S N -0.551 115.139 115.700 -0.017 0.000 3.249 145 S HA 0.298 4.750 4.470 -0.031 0.000 0.237 145 S C 0.333 174.925 174.600 -0.013 0.000 1.007 145 S CA -0.318 57.875 58.200 -0.012 0.000 0.811 145 S CB 1.103 64.298 63.200 -0.009 0.000 0.832 145 S HN 0.170 nan 8.310 nan 0.000 0.573 146 E N 0.032 120.225 120.200 -0.013 0.000 2.435 146 E HA 0.433 4.764 4.350 -0.031 0.000 0.272 146 E C -2.263 174.332 176.600 -0.008 0.000 1.031 146 E CA -0.660 55.733 56.400 -0.010 0.000 0.872 146 E CB 1.106 30.807 29.700 0.001 0.000 1.588 146 E HN -0.018 nan 8.360 nan 0.000 0.460 147 D N 1.120 121.524 120.400 0.007 0.000 2.381 147 D HA 0.213 4.835 4.640 -0.031 0.000 0.235 147 D C -1.089 175.288 176.300 0.128 0.000 1.068 147 D CA -0.454 53.574 54.000 0.046 0.000 0.832 147 D CB 1.219 42.010 40.800 -0.015 0.000 1.101 147 D HN 0.089 nan 8.370 nan 0.000 0.515 148 K N 1.304 121.751 120.400 0.078 0.000 2.339 148 K HA 0.501 4.803 4.320 -0.031 0.000 0.286 148 K C -0.518 176.097 176.600 0.025 0.000 1.050 148 K CA -0.544 55.762 56.287 0.031 0.000 0.956 148 K CB 0.583 33.061 32.500 -0.037 0.000 0.990 148 K HN 0.446 nan 8.250 nan 0.000 0.475 149 A N 6.036 128.843 122.820 -0.022 0.000 2.302 149 A HA 0.271 4.572 4.320 -0.031 0.000 0.295 149 A C -0.220 177.228 177.584 -0.227 0.000 1.235 149 A CA -0.572 51.363 52.037 -0.170 0.000 0.876 149 A CB -0.098 18.824 19.000 -0.131 0.000 1.133 149 A HN 0.816 nan 8.150 nan 0.000 0.533 150 L N 4.583 125.643 121.223 -0.272 0.000 2.389 150 L HA 0.192 4.514 4.340 -0.031 0.000 0.265 150 L C 0.037 176.809 176.870 -0.164 0.000 1.167 150 L CA -0.112 54.536 54.840 -0.319 0.000 1.045 150 L CB -0.221 41.594 42.059 -0.405 0.000 1.351 150 L HN 0.645 nan 8.230 nan 0.000 0.419 151 M N 1.714 121.231 119.600 -0.138 0.000 2.235 151 M HA 0.074 4.536 4.480 -0.031 0.000 0.351 151 M C 0.605 176.866 176.300 -0.065 0.000 1.178 151 M CA -0.012 55.247 55.300 -0.069 0.000 1.143 151 M CB 0.775 33.341 32.600 -0.057 0.000 1.530 151 M HN 0.469 nan 8.290 nan 0.000 0.461 152 N N 1.436 120.124 118.700 -0.021 0.000 2.236 152 N HA -0.072 4.649 4.740 -0.031 0.000 0.274 152 N C 0.793 176.230 175.510 -0.122 0.000 1.339 152 N CA 1.305 54.339 53.050 -0.026 0.000 0.845 152 N CB 0.290 38.824 38.487 0.079 0.000 1.091 152 N HN 0.951 nan 8.380 nan 0.000 0.489 153 G N 1.962 110.497 108.800 -0.442 0.000 2.132 153 G HA2 -0.264 3.678 3.960 -0.031 0.000 0.234 153 G HA3 -0.264 3.678 3.960 -0.031 0.000 0.234 153 G C 0.104 174.845 174.900 -0.266 0.000 0.989 153 G CA 0.286 45.097 45.100 -0.482 0.000 0.676 153 G HN 0.726 nan 8.290 nan 0.000 0.522 154 S N 0.149 115.742 115.700 -0.178 0.000 2.549 154 S HA 0.433 4.885 4.470 -0.031 0.000 0.279 154 S C 1.340 175.972 174.600 0.054 0.000 1.321 154 S CA 1.072 59.255 58.200 -0.029 0.000 1.054 154 S CB 0.210 63.398 63.200 -0.019 0.000 0.899 154 S HN 0.719 nan 8.310 nan 0.000 0.497 155 E N 2.345 122.575 120.200 0.049 0.000 3.146 155 E HA -0.231 4.101 4.350 -0.031 0.000 0.277 155 E C 0.278 176.871 176.600 -0.011 0.000 1.003 155 E CA 0.689 57.119 56.400 0.049 0.000 0.861 155 E CB -1.858 27.917 29.700 0.125 0.000 1.436 155 E HN 0.848 nan 8.360 nan 0.000 0.455 156 S N -1.969 113.697 115.700 -0.057 0.000 3.476 156 S HA -0.319 4.132 4.470 -0.031 0.000 0.309 156 S C 0.925 175.489 174.600 -0.060 0.000 1.222 156 S CA 1.887 60.059 58.200 -0.048 0.000 0.922 156 S CB -1.017 62.200 63.200 0.028 0.000 1.023 156 S HN 0.654 nan 8.310 nan 0.000 0.591 157 R N -1.527 118.834 120.500 -0.232 0.000 2.551 157 R HA 0.391 4.713 4.340 -0.031 0.000 0.316 157 R C -0.403 175.614 176.300 -0.471 0.000 0.934 157 R CA -0.342 55.620 56.100 -0.230 0.000 1.117 157 R CB 0.306 30.452 30.300 -0.258 0.000 1.626 157 R HN 0.289 nan 8.270 nan 0.000 0.513 158 F N 1.421 121.093 119.950 -0.463 0.000 2.436 158 F HA 0.545 5.052 4.527 -0.033 0.000 0.340 158 F C -0.482 174.890 175.800 -0.712 0.000 1.113 158 F CA -0.839 56.933 58.000 -0.381 0.000 1.022 158 F CB 1.279 40.135 39.000 -0.241 0.000 1.128 158 F HN -0.210 nan 8.300 nan 0.000 0.466 159 F N 2.438 122.438 119.950 0.082 0.000 2.578 159 F HA 0.675 5.183 4.527 -0.032 0.000 0.311 159 F C -0.619 175.154 175.800 -0.045 0.000 1.094 159 F CA -1.231 56.767 58.000 -0.004 0.000 0.923 159 F CB 2.141 41.093 39.000 -0.081 0.000 1.230 159 F HN 0.220 nan 8.300 nan 0.000 0.450 160 V N 1.261 121.261 119.914 0.144 0.000 2.841 160 V HA 0.883 4.985 4.120 -0.031 0.000 0.310 160 V C -1.476 174.673 176.094 0.092 0.000 1.090 160 V CA -0.197 62.151 62.300 0.079 0.000 0.930 160 V CB 1.999 33.892 31.823 0.116 0.000 1.014 160 V HN 0.773 nan 8.190 nan 0.000 0.425 161 S N 3.961 119.702 115.700 0.069 0.000 2.668 161 S HA 0.768 5.220 4.470 -0.031 0.000 0.277 161 S C -0.934 173.675 174.600 0.016 0.000 1.170 161 S CA -0.314 57.909 58.200 0.039 0.000 0.994 161 S CB 1.612 64.802 63.200 -0.017 0.000 1.051 161 S HN 1.155 nan 8.310 nan 0.000 0.484 162 S N 2.726 118.444 115.700 0.029 0.000 2.532 162 S HA 0.917 5.369 4.470 -0.031 0.000 0.299 162 S C -1.083 173.544 174.600 0.045 0.000 1.105 162 S CA -0.732 57.447 58.200 -0.034 0.000 1.018 162 S CB 1.614 64.831 63.200 0.029 0.000 1.021 162 S HN 1.170 nan 8.310 nan 0.000 0.483 163 S N 1.585 117.298 115.700 0.022 0.000 2.622 163 S HA 0.496 4.948 4.470 -0.031 0.000 0.275 163 S C -0.943 173.694 174.600 0.063 0.000 1.112 163 S CA -1.083 57.159 58.200 0.071 0.000 0.837 163 S CB 0.636 63.865 63.200 0.048 0.000 1.082 163 S HN 0.623 nan 8.310 nan 0.000 0.456 164 Q N 0.225 120.076 119.800 0.084 0.000 2.453 164 Q HA -0.127 4.195 4.340 -0.031 0.000 0.294 164 Q C 0.918 176.973 176.000 0.092 0.000 1.295 164 Q CA 1.270 57.117 55.803 0.074 0.000 0.853 164 Q CB -1.904 26.861 28.738 0.045 0.000 1.193 164 Q HN 2.437 nan 8.270 nan 0.000 0.461 165 G N -0.321 108.576 108.800 0.162 0.000 2.221 165 G HA2 -0.339 3.603 3.960 -0.031 0.000 0.265 165 G HA3 -0.339 3.603 3.960 -0.031 0.000 0.265 165 G C -0.154 174.858 174.900 0.187 0.000 1.041 165 G CA 0.585 45.818 45.100 0.221 0.000 0.807 165 G HN 0.362 nan 8.290 nan 0.000 0.502 166 R N -0.995 119.540 120.500 0.057 0.000 2.604 166 R HA 0.625 4.946 4.340 -0.031 0.000 0.270 166 R C -1.213 174.788 176.300 -0.499 0.000 1.052 166 R CA -0.119 55.868 56.100 -0.189 0.000 0.902 166 R CB 1.879 32.129 30.300 -0.082 0.000 1.233 166 R HN 0.353 nan 8.270 nan 0.000 0.455 167 S N 1.446 116.692 115.700 -0.757 0.000 2.547 167 S HA 0.421 4.873 4.470 -0.031 0.000 0.281 167 S C -1.571 172.986 174.600 -0.072 0.000 1.118 167 S CA -0.698 57.139 58.200 -0.604 0.000 0.947 167 S CB 1.362 63.842 63.200 -1.200 0.000 1.053 167 S HN 0.532 nan 8.310 nan 0.000 0.482 168 E N 2.704 122.920 120.200 0.027 0.000 2.176 168 E HA 0.420 4.751 4.350 -0.031 0.000 0.267 168 E C -1.278 175.230 176.600 -0.154 0.000 0.893 168 E CA -0.857 55.542 56.400 -0.002 0.000 0.761 168 E CB 2.061 31.817 29.700 0.093 0.000 1.133 168 E HN 0.410 nan 8.360 nan 0.000 0.409 169 L N 3.656 124.458 121.223 -0.701 0.000 2.272 169 L HA 0.269 4.591 4.340 -0.031 0.000 0.289 169 L C -1.016 175.588 176.870 -0.442 0.000 1.032 169 L CA -0.226 54.084 54.840 -0.883 0.000 0.810 169 L CB 0.496 41.415 42.059 -1.899 0.000 1.205 169 L HN 0.541 nan 8.230 nan 0.000 0.422 170 H N 6.619 125.533 119.070 -0.260 0.000 2.511 170 H HA 0.445 4.983 4.556 -0.031 0.000 0.328 170 H C -0.792 174.474 175.328 -0.104 0.000 1.044 170 H CA -0.620 55.340 56.048 -0.147 0.000 1.212 170 H CB 1.602 31.332 29.762 -0.053 0.000 1.428 170 H HN 0.535 nan 8.280 nan 0.000 0.483 171 I N 3.294 123.796 120.570 -0.114 0.000 2.354 171 I HA 0.167 4.318 4.170 -0.031 0.000 0.292 171 I C 0.206 176.218 176.117 -0.174 0.000 0.989 171 I CA -0.435 60.719 61.300 -0.243 0.000 1.188 171 I CB 1.619 39.441 38.000 -0.296 0.000 1.342 171 I HN 0.456 nan 8.210 nan 0.000 0.457 172 E N 5.326 125.417 120.200 -0.181 0.000 2.222 172 E HA 0.304 4.636 4.350 -0.031 0.000 0.272 172 E C -0.527 175.992 176.600 -0.134 0.000 0.982 172 E CA -0.781 55.560 56.400 -0.098 0.000 0.842 172 E CB 0.938 30.634 29.700 -0.006 0.000 1.144 172 E HN 0.463 nan 8.360 nan 0.000 0.397 173 N N 1.884 120.534 118.700 -0.083 0.000 2.648 173 N HA -0.187 4.535 4.740 -0.031 0.000 0.265 173 N C -0.886 174.580 175.510 -0.074 0.000 1.100 173 N CA 0.425 53.434 53.050 -0.068 0.000 0.715 173 N CB -0.813 37.638 38.487 -0.060 0.000 0.881 173 N HN 0.517 nan 8.380 nan 0.000 0.548 174 L N 1.453 122.639 121.223 -0.062 0.000 2.584 174 L HA -0.013 4.308 4.340 -0.031 0.000 0.272 174 L C 1.110 177.971 176.870 -0.016 0.000 1.195 174 L CA 0.361 55.176 54.840 -0.041 0.000 0.920 174 L CB 0.114 42.156 42.059 -0.029 0.000 1.173 174 L HN 0.364 nan 8.230 nan 0.000 0.489 175 N N 4.139 122.838 118.700 -0.001 0.000 2.319 175 N HA 0.272 4.993 4.740 -0.031 0.000 0.305 175 N C -0.126 175.404 175.510 0.033 0.000 1.103 175 N CA -0.908 52.149 53.050 0.013 0.000 0.815 175 N CB 1.993 40.486 38.487 0.011 0.000 1.288 175 N HN 0.515 nan 8.380 nan 0.000 0.493 176 M N 0.075 119.693 119.600 0.030 0.000 2.628 176 M HA 0.098 4.560 4.480 -0.031 0.000 0.232 176 M C -0.430 175.894 176.300 0.041 0.000 1.128 176 M CA 0.635 55.957 55.300 0.038 0.000 1.040 176 M CB -0.024 32.593 32.600 0.029 0.000 1.608 176 M HN 0.495 nan 8.290 nan 0.000 0.507 177 E N -0.520 119.704 120.200 0.041 0.000 2.158 177 E HA 0.518 4.850 4.350 -0.031 0.000 0.271 177 E C 0.675 177.308 176.600 0.055 0.000 0.911 177 E CA 0.063 56.488 56.400 0.041 0.000 0.767 177 E CB 1.316 31.034 29.700 0.031 0.000 1.120 177 E HN 0.226 nan 8.360 nan 0.000 0.405 178 A N 3.027 125.879 122.820 0.053 0.000 3.790 178 A HA -0.346 3.956 4.320 -0.031 0.000 0.269 178 A C 1.365 179.008 177.584 0.099 0.000 1.009 178 A CA 2.243 54.316 52.037 0.061 0.000 1.029 178 A CB -1.509 17.526 19.000 0.058 0.000 1.060 178 A HN 0.750 nan 8.150 nan 0.000 0.818 179 D N -0.761 119.712 120.400 0.121 0.000 2.323 179 D HA 0.131 4.753 4.640 -0.031 0.000 0.218 179 D C -1.891 174.549 176.300 0.234 0.000 0.973 179 D CA 0.743 54.860 54.000 0.195 0.000 0.890 179 D CB -0.122 40.763 40.800 0.142 0.000 1.011 179 D HN 0.501 nan 8.370 nan 0.000 0.499 180 P HA 0.415 nan 4.420 nan 0.000 0.292 180 P C -0.047 177.325 177.300 0.120 0.000 1.326 180 P CA -0.113 63.089 63.100 0.170 0.000 0.787 180 P CB 1.805 33.574 31.700 0.115 0.000 0.903 181 G N 3.167 112.047 108.800 0.134 0.000 3.206 181 G HA2 0.398 4.340 3.960 -0.031 0.000 0.146 181 G HA3 0.398 4.340 3.960 -0.031 0.000 0.146 181 G C -1.607 173.315 174.900 0.037 0.000 1.214 181 G CA -0.513 44.598 45.100 0.019 0.000 1.297 181 G HN 0.565 nan 8.290 nan 0.000 0.659 182 Q N -0.408 119.325 119.800 -0.111 0.000 2.315 182 Q HA 0.688 5.010 4.340 -0.031 0.000 0.273 182 Q C -2.130 173.788 176.000 -0.138 0.000 1.053 182 Q CA -0.832 54.971 55.803 0.000 0.000 0.817 182 Q CB 2.547 31.305 28.738 0.034 0.000 1.326 182 Q HN 0.494 nan 8.270 nan 0.000 0.423 183 Y N 0.337 120.727 120.300 0.149 0.000 2.509 183 Y HA 0.606 5.143 4.550 -0.021 0.000 0.341 183 Y C -0.228 175.818 175.900 0.243 0.000 1.038 183 Y CA -0.911 57.325 58.100 0.227 0.000 1.089 183 Y CB 2.451 41.083 38.460 0.288 0.000 1.241 183 Y HN 0.575 nan 8.280 nan 0.000 0.468 184 R N 1.833 122.585 120.500 0.419 0.000 2.561 184 R HA 0.701 5.023 4.340 -0.031 0.000 0.297 184 R C -1.606 174.764 176.300 0.117 0.000 0.969 184 R CA -0.623 55.614 56.100 0.228 0.000 0.879 184 R CB 0.920 31.305 30.300 0.142 0.000 1.178 184 R HN 0.941 nan 8.270 nan 0.000 0.445 185 c N 2.498 120.950 118.600 -0.247 0.000 2.355 185 c HA 0.634 5.186 4.570 -0.031 0.000 0.332 185 c C -0.438 173.534 174.090 -0.197 0.000 1.255 185 c CA -0.985 54.929 56.329 -0.690 0.000 1.792 185 c CB 0.941 42.690 42.510 -1.267 0.000 2.300 185 c HN 0.776 nan 8.230 nan 0.000 0.515 186 N N 1.534 120.176 118.700 -0.096 0.000 2.448 186 N HA 0.512 5.234 4.740 -0.031 0.000 0.279 186 N C -0.377 175.008 175.510 -0.209 0.000 1.025 186 N CA 0.155 53.171 53.050 -0.057 0.000 0.898 186 N CB 2.044 40.592 38.487 0.101 0.000 1.303 186 N HN 1.142 nan 8.380 nan 0.000 0.495 187 G N 1.279 109.794 108.800 -0.475 0.000 2.356 187 G HA2 0.533 4.475 3.960 -0.031 0.000 0.322 187 G HA3 0.533 4.475 3.960 -0.031 0.000 0.322 187 G C -0.786 173.804 174.900 -0.516 0.000 1.125 187 G CA -0.120 44.413 45.100 -0.945 0.000 0.885 187 G HN 0.377 nan 8.290 nan 0.000 0.467 188 T N 0.636 114.913 114.554 -0.460 0.000 2.879 188 T HA 0.618 4.949 4.350 -0.031 0.000 0.290 188 T C 0.271 174.843 174.700 -0.214 0.000 0.993 188 T CA -0.528 61.420 62.100 -0.254 0.000 0.975 188 T CB 1.561 70.332 68.868 -0.161 0.000 0.981 188 T HN 0.867 nan 8.240 nan 0.000 0.439 189 S N 0.939 116.550 115.700 -0.149 0.000 2.786 189 S HA 0.542 4.994 4.470 -0.031 0.000 0.307 189 S C 1.283 175.851 174.600 -0.054 0.000 1.121 189 S CA -0.221 57.922 58.200 -0.095 0.000 0.975 189 S CB 1.231 64.385 63.200 -0.077 0.000 1.220 189 S HN 0.668 nan 8.310 nan 0.000 0.550 190 S N -0.974 114.712 115.700 -0.024 0.000 2.701 190 S HA 0.239 4.691 4.470 -0.031 0.000 0.220 190 S C 0.716 175.317 174.600 0.001 0.000 0.954 190 S CA 0.122 58.318 58.200 -0.007 0.000 0.936 190 S CB -0.430 62.775 63.200 0.008 0.000 0.777 190 S HN 0.668 nan 8.310 nan 0.000 0.518 191 K N 0.299 120.697 120.400 -0.003 0.000 2.477 191 K HA 0.491 4.793 4.320 -0.031 0.000 0.208 191 K C 0.607 177.203 176.600 -0.007 0.000 1.117 191 K CA 0.442 56.734 56.287 0.009 0.000 1.039 191 K CB 1.148 33.669 32.500 0.034 0.000 0.937 191 K HN 0.491 nan 8.250 nan 0.000 0.570 192 G N -0.952 107.832 108.800 -0.027 0.000 2.332 192 G HA2 0.230 4.172 3.960 -0.031 0.000 0.265 192 G HA3 0.230 4.172 3.960 -0.031 0.000 0.265 192 G C -1.539 173.320 174.900 -0.068 0.000 1.329 192 G CA -0.215 44.862 45.100 -0.039 0.000 0.949 192 G HN 0.333 nan 8.290 nan 0.000 0.476 193 S N -0.756 114.898 115.700 -0.076 0.000 2.570 193 S HA 0.772 5.224 4.470 -0.031 0.000 0.270 193 S C -1.818 172.719 174.600 -0.106 0.000 1.149 193 S CA 0.252 58.386 58.200 -0.110 0.000 0.837 193 S CB 2.561 65.698 63.200 -0.106 0.000 1.124 193 S HN 1.199 nan 8.310 nan 0.000 0.465 194 D N -0.205 120.114 120.400 -0.134 0.000 2.602 194 D HA 0.556 5.178 4.640 -0.031 0.000 0.236 194 D C -1.626 174.606 176.300 -0.113 0.000 1.209 194 D CA -0.294 53.639 54.000 -0.111 0.000 0.831 194 D CB 2.000 42.738 40.800 -0.104 0.000 1.478 194 D HN 0.768 nan 8.370 nan 0.000 0.438 195 Q N 0.492 120.244 119.800 -0.079 0.000 2.379 195 Q HA 0.860 5.181 4.340 -0.031 0.000 0.278 195 Q C -1.784 174.194 176.000 -0.036 0.000 1.068 195 Q CA -1.357 54.408 55.803 -0.064 0.000 0.816 195 Q CB 2.293 30.989 28.738 -0.070 0.000 1.387 195 Q HN 0.374 nan 8.270 nan 0.000 0.413 196 A N 2.136 124.943 122.820 -0.022 0.000 2.413 196 A HA 0.816 5.117 4.320 -0.031 0.000 0.307 196 A C -1.095 176.502 177.584 0.021 0.000 1.087 196 A CA -0.922 51.117 52.037 0.002 0.000 0.750 196 A CB 1.229 20.241 19.000 0.020 0.000 1.296 196 A HN 0.726 nan 8.150 nan 0.000 0.423 197 I N 2.261 122.857 120.570 0.044 0.000 2.378 197 I HA 0.409 4.560 4.170 -0.031 0.000 0.291 197 I C -0.589 175.594 176.117 0.110 0.000 0.992 197 I CA -0.361 60.986 61.300 0.079 0.000 1.154 197 I CB 1.491 39.523 38.000 0.054 0.000 1.315 197 I HN 0.545 nan 8.210 nan 0.000 0.448 198 I N 2.383 123.061 120.570 0.180 0.000 2.433 198 I HA 0.547 4.698 4.170 -0.031 0.000 0.292 198 I C -0.561 175.683 176.117 0.213 0.000 1.001 198 I CA -0.480 60.930 61.300 0.183 0.000 1.119 198 I CB 1.792 39.916 38.000 0.207 0.000 1.289 198 I HN 0.347 nan 8.210 nan 0.000 0.438 199 T N 6.747 121.387 114.554 0.144 0.000 2.771 199 T HA 0.558 4.890 4.350 -0.031 0.000 0.281 199 T C -0.544 174.237 174.700 0.134 0.000 0.982 199 T CA -0.351 61.837 62.100 0.147 0.000 0.978 199 T CB 1.662 70.588 68.868 0.096 0.000 0.930 199 T HN 0.391 nan 8.240 nan 0.000 0.447 200 L N 3.941 125.284 121.223 0.200 0.000 2.322 200 L HA 0.846 5.168 4.340 -0.031 0.000 0.281 200 L C -0.269 176.699 176.870 0.164 0.000 1.014 200 L CA -0.460 54.478 54.840 0.162 0.000 0.815 200 L CB 1.345 43.529 42.059 0.209 0.000 1.247 200 L HN 0.643 nan 8.230 nan 0.000 0.421 201 R N 0.000 120.598 120.500 0.163 0.000 2.786 201 R HA 0.000 4.322 4.340 -0.031 0.000 0.208 201 R CA 0.000 56.204 56.100 0.173 0.000 0.921 201 R CB 0.000 30.424 30.300 0.207 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535