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 1gl1_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGVPAIQPVL SGXXXIVNGE EAVPGSWPWQ VSLQDKTGFH FcGGSLINEN DATA SEQUENCE WVVTAAHcGV TTSDVVVAGE FDQGSSSEKI QKLKIAKVFK NSKYNSLTIN DATA SEQUENCE NDITLLKLST AASFSQTVSA VcLPSASDDF AAGTTcVTTG WGLTRYXXXN DATA SEQUENCE TPDRLQQASL PLLSNTNcKK YWGTKIKDAM IcAGASGVSS cMGDSGGPLV DATA SEQUENCE cKKNGAWTLV GIVSWGSSTc STSTPGVYAR VTALVNWVQQ TLAAN 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.141 174.090 0.085 0.000 1.270 1 c CA 0.000 56.376 56.329 0.078 0.000 1.963 1 c CB 0.000 42.535 42.510 0.042 0.000 2.134 2 G N -0.072 108.784 108.800 0.093 0.000 2.166 2 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.260 2 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.260 2 G C -0.176 174.960 174.900 0.393 0.000 0.986 2 G CA 0.569 45.767 45.100 0.163 0.000 0.683 2 G HN 2.022 nan 8.290 nan 0.000 0.527 3 V N 2.468 122.577 119.914 0.325 0.000 2.340 3 V HA 0.396 4.515 4.120 -0.001 0.000 0.277 3 V C -1.523 174.701 176.094 0.217 0.000 1.017 3 V CA -1.423 61.039 62.300 0.270 0.000 0.820 3 V CB 1.651 33.558 31.823 0.140 0.000 1.028 3 V HN 0.282 nan 8.190 nan 0.000 0.436 4 P HA 0.196 nan 4.420 nan 0.000 0.271 4 P C 0.833 178.114 177.300 -0.032 0.000 1.220 4 P CA -0.044 63.062 63.100 0.011 0.000 0.768 4 P CB 1.788 33.380 31.700 -0.179 0.000 0.848 5 A N 4.616 127.404 122.820 -0.052 0.000 1.978 5 A HA -0.099 4.220 4.320 -0.001 0.000 0.220 5 A C 1.325 178.860 177.584 -0.081 0.000 1.170 5 A CA 1.021 53.028 52.037 -0.049 0.000 0.636 5 A CB -0.706 18.266 19.000 -0.046 0.000 0.810 5 A HN 0.617 nan 8.150 nan 0.000 0.448 6 I N 1.438 121.927 120.570 -0.135 0.000 2.347 6 I HA 0.102 4.271 4.170 -0.001 0.000 0.283 6 I C -0.566 175.419 176.117 -0.220 0.000 1.058 6 I CA -0.678 60.520 61.300 -0.169 0.000 1.202 6 I CB 0.979 38.857 38.000 -0.205 0.000 1.386 6 I HN 0.221 nan 8.210 nan 0.000 0.475 7 Q N 7.571 127.276 119.800 -0.160 0.000 2.283 7 Q HA 0.094 4.433 4.340 -0.001 0.000 0.301 7 Q C -2.102 173.741 176.000 -0.261 0.000 1.063 7 Q CA -0.973 54.734 55.803 -0.160 0.000 0.952 7 Q CB 0.086 28.778 28.738 -0.076 0.000 1.166 7 Q HN 0.360 nan 8.270 nan 0.000 0.381 8 P HA 0.207 nan 4.420 nan 0.000 0.277 8 P C -0.696 176.458 177.300 -0.242 0.000 1.240 8 P CA -0.385 62.391 63.100 -0.541 0.000 0.798 8 P CB 0.991 31.974 31.700 -1.195 0.000 0.979 9 V N 3.793 123.601 119.914 -0.176 0.000 2.378 9 V HA 0.307 4.426 4.120 -0.001 0.000 0.288 9 V C 0.244 176.344 176.094 0.010 0.000 1.016 9 V CA -0.509 61.757 62.300 -0.056 0.000 0.840 9 V CB 1.174 32.963 31.823 -0.057 0.000 0.994 9 V HN 0.374 nan 8.190 nan 0.000 0.431 10 L N 4.398 125.661 121.223 0.067 0.000 2.305 10 L HA 0.486 4.825 4.340 -0.001 0.000 0.284 10 L C 0.607 177.523 176.870 0.076 0.000 1.013 10 L CA -0.334 54.569 54.840 0.105 0.000 0.819 10 L CB 2.157 44.323 42.059 0.178 0.000 1.227 10 L HN 0.718 nan 8.230 nan 0.000 0.417 11 S N 1.228 116.964 115.700 0.061 0.000 3.940 11 S HA 0.690 5.159 4.470 -0.001 0.000 0.210 11 S C 0.142 174.771 174.600 0.048 0.000 1.419 11 S CA -0.332 57.895 58.200 0.045 0.000 0.912 11 S CB 0.108 63.328 63.200 0.034 0.000 1.489 11 S HN 0.843 nan 8.310 nan 0.000 0.469 17 V N 5.623 125.518 119.914 -0.031 0.000 2.498 17 V HA 0.314 4.434 4.120 -0.001 0.000 0.279 17 V C 0.583 176.672 176.094 -0.008 0.000 1.048 17 V CA -0.070 62.221 62.300 -0.015 0.000 0.967 17 V CB 1.133 32.953 31.823 -0.005 0.000 0.988 17 V HN 0.972 nan 8.190 nan 0.000 0.473 18 N N 2.310 121.009 118.700 -0.001 0.000 2.747 18 N HA -0.146 4.593 4.740 -0.001 0.000 0.249 18 N C 0.339 175.847 175.510 -0.003 0.000 1.107 18 N CA 1.135 54.186 53.050 0.003 0.000 0.707 18 N CB -1.022 37.471 38.487 0.009 0.000 1.054 18 N HN 0.986 nan 8.380 nan 0.000 0.555 19 G N -0.511 108.281 108.800 -0.014 0.000 2.641 19 G HA2 0.660 4.620 3.960 -0.001 0.000 0.239 19 G HA3 0.660 4.620 3.960 -0.001 0.000 0.239 19 G C -0.228 174.666 174.900 -0.009 0.000 1.402 19 G CA -0.141 44.947 45.100 -0.020 0.000 1.046 19 G HN 0.385 nan 8.290 nan 0.000 0.565 20 E N -1.451 118.744 120.200 -0.008 0.000 2.429 20 E HA 0.425 4.774 4.350 -0.001 0.000 0.276 20 E C -1.103 175.505 176.600 0.014 0.000 0.953 20 E CA -0.845 55.560 56.400 0.009 0.000 0.787 20 E CB 1.977 31.692 29.700 0.024 0.000 1.307 20 E HN 0.440 nan 8.360 nan 0.000 0.458 21 E N 0.964 121.185 120.200 0.035 0.000 2.338 21 E HA 0.387 4.736 4.350 -0.001 0.000 0.272 21 E C -0.804 175.863 176.600 0.113 0.000 1.029 21 E CA -0.356 56.087 56.400 0.072 0.000 0.872 21 E CB 0.858 30.619 29.700 0.101 0.000 1.015 21 E HN 0.569 nan 8.360 nan 0.000 0.417 22 A N 3.614 126.539 122.820 0.175 0.000 2.271 22 A HA 0.353 4.673 4.320 -0.001 0.000 0.288 22 A C -0.445 177.178 177.584 0.066 0.000 1.094 22 A CA -0.718 51.417 52.037 0.163 0.000 0.828 22 A CB 1.037 20.204 19.000 0.279 0.000 1.091 22 A HN 0.520 nan 8.150 nan 0.000 0.493 23 V N 2.519 122.366 119.914 -0.111 0.000 2.521 23 V HA 0.150 4.270 4.120 -0.001 0.000 0.286 23 V C -2.041 173.813 176.094 -0.401 0.000 1.034 23 V CA -0.792 61.356 62.300 -0.253 0.000 1.045 23 V CB 0.665 32.331 31.823 -0.262 0.000 0.974 23 V HN 0.714 nan 8.190 nan 0.000 0.480 24 P HA 0.137 nan 4.420 nan 0.000 0.261 24 P C 0.923 177.967 177.300 -0.425 0.000 1.183 24 P CA 1.468 64.040 63.100 -0.879 0.000 0.761 24 P CB 0.420 31.482 31.700 -1.064 0.000 0.785 25 G N 2.899 111.536 108.800 -0.272 0.000 2.184 25 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.264 25 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.264 25 G C 1.091 175.792 174.900 -0.331 0.000 0.975 25 G CA 0.589 45.554 45.100 -0.225 0.000 0.642 25 G HN 0.598 nan 8.290 nan 0.000 0.536 26 S N -1.778 113.647 115.700 -0.459 0.000 2.561 26 S HA 0.188 4.657 4.470 -0.001 0.000 0.225 26 S C 0.678 174.635 174.600 -1.072 0.000 0.977 26 S CA 0.613 58.378 58.200 -0.725 0.000 0.926 26 S CB -0.238 62.462 63.200 -0.832 0.000 0.769 26 S HN 0.649 nan 8.310 nan 0.000 0.533 27 W N 2.256 123.200 121.300 -0.593 0.000 1.950 27 W HA 0.419 5.078 4.660 -0.001 0.000 0.289 27 W C -2.064 173.857 176.519 -0.998 0.000 0.883 27 W CA -2.134 54.598 57.345 -1.022 0.000 2.031 27 W CB 1.086 30.079 29.460 -0.779 0.000 2.266 27 W HN 0.079 nan 8.180 nan 0.000 0.400 28 P HA -0.214 nan 4.420 nan 0.000 0.222 28 P C 0.808 177.969 177.300 -0.232 0.000 1.142 28 P CA 1.721 64.591 63.100 -0.383 0.000 0.788 28 P CB 0.048 31.578 31.700 -0.282 0.000 0.767 29 W N -0.353 120.955 121.300 0.014 0.000 3.077 29 W HA 0.361 5.020 4.660 -0.001 0.000 0.266 29 W C 0.701 177.249 176.519 0.047 0.000 1.300 29 W CA -0.531 56.821 57.345 0.011 0.000 1.586 29 W CB -1.465 28.004 29.460 0.014 0.000 1.103 29 W HN -0.155 nan 8.180 nan 0.000 0.652 30 Q N 3.078 122.846 119.800 -0.053 0.000 2.262 30 Q HA 0.300 4.639 4.340 -0.001 0.000 0.272 30 Q C -0.137 175.965 176.000 0.170 0.000 1.076 30 Q CA -0.115 55.722 55.803 0.058 0.000 0.905 30 Q CB 0.797 29.456 28.738 -0.130 0.000 1.182 30 Q HN 0.261 nan 8.270 nan 0.000 0.390 31 V N 0.905 120.949 119.914 0.218 0.000 3.103 31 V HA 0.860 4.979 4.120 -0.001 0.000 0.318 31 V C -0.489 175.762 176.094 0.263 0.000 1.114 31 V CA -0.837 61.592 62.300 0.216 0.000 1.020 31 V CB 1.971 33.878 31.823 0.140 0.000 1.085 31 V HN 0.675 nan 8.190 nan 0.000 0.446 32 S N 1.135 116.909 115.700 0.124 0.000 2.500 32 S HA 0.733 5.203 4.470 -0.001 0.000 0.301 32 S C -0.889 173.637 174.600 -0.123 0.000 1.092 32 S CA -0.746 57.476 58.200 0.038 0.000 1.030 32 S CB 0.865 63.928 63.200 -0.229 0.000 1.031 32 S HN 0.766 nan 8.310 nan 0.000 0.483 33 L N 4.468 125.490 121.223 -0.336 0.000 2.272 33 L HA 0.544 4.883 4.340 -0.001 0.000 0.289 33 L C 0.008 176.425 176.870 -0.756 0.000 1.032 33 L CA -0.449 54.065 54.840 -0.543 0.000 0.810 33 L CB 1.390 42.998 42.059 -0.752 0.000 1.205 33 L HN 0.650 nan 8.230 nan 0.000 0.422 34 Q N 1.510 121.120 119.800 -0.317 0.000 2.394 34 Q HA 0.308 4.647 4.340 -0.001 0.000 0.273 34 Q C -1.109 175.034 176.000 0.238 0.000 1.089 34 Q CA -0.999 54.765 55.803 -0.065 0.000 0.812 34 Q CB 2.907 31.615 28.738 -0.051 0.000 1.353 34 Q HN 0.638 nan 8.270 nan 0.000 0.438 35 D N 0.109 120.741 120.400 0.387 0.000 2.478 35 D HA 0.086 4.726 4.640 -0.001 0.000 0.269 35 D C 0.392 176.784 176.300 0.154 0.000 1.232 35 D CA -0.379 53.794 54.000 0.287 0.000 1.059 35 D CB 0.709 41.646 40.800 0.228 0.000 1.104 35 D HN 0.344 nan 8.370 nan 0.000 0.566 36 K N -1.260 119.198 120.400 0.096 0.000 2.160 36 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 36 K C 1.801 178.437 176.600 0.059 0.000 1.047 36 K CA 1.897 58.220 56.287 0.059 0.000 0.930 36 K CB -0.554 31.965 32.500 0.032 0.000 0.720 36 K HN 0.710 nan 8.250 nan 0.000 0.450 37 T N -2.726 111.874 114.554 0.076 0.000 3.148 37 T HA 0.137 4.486 4.350 -0.001 0.000 0.253 37 T C 1.310 176.070 174.700 0.099 0.000 1.134 37 T CA 0.521 62.665 62.100 0.073 0.000 1.051 37 T CB 0.215 69.120 68.868 0.062 0.000 0.959 37 T HN 0.382 nan 8.240 nan 0.000 0.525 38 G N 0.863 109.733 108.800 0.116 0.000 2.132 38 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.234 38 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.234 38 G C -0.240 174.741 174.900 0.134 0.000 0.989 38 G CA -0.128 45.025 45.100 0.089 0.000 0.676 38 G HN 0.648 nan 8.290 nan 0.000 0.522 39 F N 2.341 122.325 119.950 0.055 0.000 2.438 39 F HA 0.622 5.148 4.527 -0.001 0.000 0.356 39 F C 0.760 176.632 175.800 0.120 0.000 1.099 39 F CA -1.300 56.749 58.000 0.082 0.000 1.185 39 F CB 0.568 39.623 39.000 0.091 0.000 1.115 39 F HN 0.296 nan 8.300 nan 0.000 0.526 40 H N 6.884 125.549 119.070 -0.676 0.000 2.819 40 H HA 0.213 4.769 4.556 -0.001 0.000 0.303 40 H C -0.014 174.903 175.328 -0.685 0.000 1.058 40 H CA 0.049 55.729 56.048 -0.614 0.000 1.471 40 H CB 0.328 29.737 29.762 -0.588 0.000 1.480 40 H HN 0.593 nan 8.280 nan 0.000 0.517 41 F N 1.153 120.619 119.950 -0.805 0.000 2.789 41 F HA 0.438 4.964 4.527 -0.001 0.000 0.320 41 F C -0.346 175.181 175.800 -0.455 0.000 1.079 41 F CA -0.764 56.964 58.000 -0.452 0.000 1.205 41 F CB -0.041 38.932 39.000 -0.045 0.000 1.046 41 F HN 0.414 nan 8.300 nan 0.000 0.586 42 c N 0.545 118.512 118.600 -1.055 0.000 3.311 42 c HA 0.788 5.357 4.570 -0.001 0.000 0.325 42 c C 0.634 174.470 174.090 -0.424 0.000 1.352 42 c CA -0.570 55.433 56.329 -0.544 0.000 1.308 42 c CB 1.191 43.511 42.510 -0.316 0.000 1.619 42 c HN 0.684 nan 8.230 nan 0.000 0.469 43 G N -0.134 108.623 108.800 -0.072 0.000 2.613 43 G HA2 0.846 4.805 3.960 -0.001 0.000 0.303 43 G HA3 0.846 4.805 3.960 -0.001 0.000 0.303 43 G C -0.312 174.606 174.900 0.031 0.000 1.312 43 G CA 0.142 45.301 45.100 0.098 0.000 1.036 43 G HN 1.450 nan 8.290 nan 0.000 0.513 44 G N -1.950 106.905 108.800 0.091 0.000 2.495 44 G HA2 0.529 4.489 3.960 -0.001 0.000 0.294 44 G HA3 0.529 4.489 3.960 -0.001 0.000 0.294 44 G C -1.438 173.550 174.900 0.146 0.000 1.397 44 G CA -0.266 44.888 45.100 0.089 0.000 0.790 44 G HN 0.965 nan 8.290 nan 0.000 0.486 45 S N -0.521 115.274 115.700 0.157 0.000 2.571 45 S HA 0.554 5.024 4.470 -0.001 0.000 0.284 45 S C -0.410 174.314 174.600 0.206 0.000 1.128 45 S CA -0.531 57.800 58.200 0.218 0.000 0.970 45 S CB 1.544 64.842 63.200 0.163 0.000 1.039 45 S HN 0.591 nan 8.310 nan 0.000 0.485 46 L N 3.665 125.044 121.223 0.259 0.000 2.367 46 L HA 0.376 4.716 4.340 -0.001 0.000 0.275 46 L C 1.206 178.208 176.870 0.221 0.000 1.129 46 L CA -0.043 54.951 54.840 0.257 0.000 0.839 46 L CB 0.437 42.666 42.059 0.284 0.000 1.133 46 L HN 0.791 nan 8.230 nan 0.000 0.453 47 I N -0.631 120.071 120.570 0.220 0.000 4.187 47 I HA 0.321 4.490 4.170 -0.001 0.000 0.326 47 I C 0.056 176.299 176.117 0.210 0.000 1.302 47 I CA -0.186 61.204 61.300 0.150 0.000 1.196 47 I CB 0.349 38.398 38.000 0.082 0.000 1.095 47 I HN 0.731 nan 8.210 nan 0.000 0.411 48 N N 0.108 119.004 118.700 0.327 0.000 3.339 48 N HA 0.052 4.791 4.740 -0.001 0.000 0.275 48 N C 0.237 175.969 175.510 0.371 0.000 1.514 48 N CA -0.273 52.998 53.050 0.370 0.000 0.879 48 N CB 0.323 38.944 38.487 0.223 0.000 1.557 48 N HN -0.022 nan 8.380 nan 0.000 0.524 49 E N -0.096 120.133 120.200 0.048 0.000 2.204 49 E HA -0.143 4.206 4.350 -0.001 0.000 0.195 49 E C -0.095 176.497 176.600 -0.014 0.000 0.990 49 E CA 1.610 57.886 56.400 -0.208 0.000 0.821 49 E CB -0.617 28.790 29.700 -0.488 0.000 0.750 49 E HN 0.699 nan 8.360 nan 0.000 0.477 50 N N -1.103 117.643 118.700 0.076 0.000 2.220 50 N HA 0.109 4.848 4.740 -0.001 0.000 0.195 50 N C -0.760 174.630 175.510 -0.200 0.000 1.123 50 N CA -0.088 52.925 53.050 -0.060 0.000 0.874 50 N CB 0.308 38.728 38.487 -0.112 0.000 0.995 50 N HN 0.069 nan 8.380 nan 0.000 0.498 51 W N 0.222 121.551 121.300 0.049 0.000 2.915 51 W HA 0.666 5.325 4.660 -0.001 0.000 0.337 51 W C -0.900 175.669 176.519 0.083 0.000 1.102 51 W CA -0.742 56.634 57.345 0.051 0.000 1.224 51 W CB 1.114 30.577 29.460 0.005 0.000 1.416 51 W HN -0.426 nan 8.180 nan 0.000 0.503 52 V N 3.141 123.250 119.914 0.325 0.000 2.656 52 V HA 0.575 4.694 4.120 -0.001 0.000 0.307 52 V C -0.921 175.315 176.094 0.237 0.000 1.051 52 V CA -1.186 61.256 62.300 0.236 0.000 0.893 52 V CB 1.844 33.765 31.823 0.163 0.000 0.999 52 V HN 0.347 nan 8.190 nan 0.000 0.426 53 V N 4.350 124.375 119.914 0.186 0.000 2.513 53 V HA 0.871 4.990 4.120 -0.001 0.000 0.299 53 V C -0.051 176.116 176.094 0.123 0.000 1.035 53 V CA 0.508 62.908 62.300 0.167 0.000 0.889 53 V CB 2.006 33.909 31.823 0.134 0.000 0.988 53 V HN 1.116 nan 8.190 nan 0.000 0.440 54 T N 4.257 118.875 114.554 0.108 0.000 2.626 54 T HA 0.750 5.100 4.350 -0.001 0.000 0.299 54 T C -0.759 173.949 174.700 0.013 0.000 1.181 54 T CA 0.124 62.253 62.100 0.049 0.000 1.053 54 T CB 1.481 70.362 68.868 0.021 0.000 1.566 54 T HN 1.267 nan 8.240 nan 0.000 0.486 55 A N 0.436 123.215 122.820 -0.068 0.000 2.310 55 A HA 0.747 5.066 4.320 -0.001 0.000 0.299 55 A C 1.449 178.896 177.584 -0.228 0.000 1.147 55 A CA 0.249 52.204 52.037 -0.137 0.000 0.818 55 A CB 0.391 19.258 19.000 -0.222 0.000 1.096 55 A HN 1.204 nan 8.150 nan 0.000 0.495 56 A N 1.209 123.855 122.820 -0.291 0.000 1.902 56 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 56 A C 1.786 179.098 177.584 -0.454 0.000 1.181 56 A CA 1.750 53.506 52.037 -0.469 0.000 0.623 56 A CB -1.027 17.409 19.000 -0.940 0.000 0.818 56 A HN 1.103 nan 8.150 nan 0.000 0.443 57 H N -1.621 117.226 119.070 -0.372 0.000 2.543 57 H HA -0.068 4.487 4.556 -0.001 0.000 0.286 57 H C 1.702 177.023 175.328 -0.012 0.000 1.037 57 H CA 1.287 57.273 56.048 -0.105 0.000 1.250 57 H CB -0.849 28.945 29.762 0.052 0.000 1.373 57 H HN 0.411 nan 8.280 nan 0.000 0.580 58 c N 0.994 119.355 118.600 -0.398 0.000 2.432 58 c HA 0.129 4.699 4.570 -0.001 0.000 0.282 58 c C 1.968 176.062 174.090 0.007 0.000 1.388 58 c CA 0.952 57.195 56.329 -0.143 0.000 1.777 58 c CB -1.184 41.281 42.510 -0.075 0.000 1.882 58 c HN 0.924 nan 8.230 nan 0.000 0.520 59 G N 1.013 109.795 108.800 -0.031 0.000 2.295 59 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.287 59 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.287 59 G C 0.002 174.899 174.900 -0.005 0.000 1.055 59 G CA 0.311 45.398 45.100 -0.022 0.000 0.922 59 G HN 0.424 nan 8.290 nan 0.000 0.503 60 V N 0.844 120.801 119.914 0.071 0.000 2.740 60 V HA 0.591 4.710 4.120 -0.001 0.000 0.303 60 V C 1.165 177.296 176.094 0.062 0.000 1.054 60 V CA 0.722 63.101 62.300 0.132 0.000 1.106 60 V CB 1.167 33.086 31.823 0.160 0.000 0.957 60 V HN 0.966 nan 8.190 nan 0.000 0.486 61 T N -0.569 114.019 114.554 0.057 0.000 2.907 61 T HA 0.318 4.668 4.350 -0.001 0.000 0.290 61 T C 0.910 175.627 174.700 0.028 0.000 1.066 61 T CA 0.094 62.207 62.100 0.022 0.000 1.012 61 T CB 1.584 70.450 68.868 -0.004 0.000 1.184 61 T HN 0.784 nan 8.240 nan 0.000 0.522 62 T N -1.710 112.846 114.554 0.005 0.000 3.155 62 T HA 0.011 4.360 4.350 -0.001 0.000 0.264 62 T C 1.555 176.260 174.700 0.008 0.000 1.160 62 T CA 0.930 63.030 62.100 0.000 0.000 1.075 62 T CB -0.449 68.407 68.868 -0.019 0.000 0.921 62 T HN 0.593 nan 8.240 nan 0.000 0.533 63 S N 0.127 115.837 115.700 0.017 0.000 2.524 63 S HA 0.161 4.630 4.470 -0.001 0.000 0.215 63 S C 0.224 174.851 174.600 0.046 0.000 0.986 63 S CA -0.574 57.638 58.200 0.020 0.000 0.911 63 S CB -0.086 63.119 63.200 0.007 0.000 0.805 63 S HN 0.489 nan 8.310 nan 0.000 0.501 64 D N 0.907 121.352 120.400 0.075 0.000 2.387 64 D HA 0.418 5.057 4.640 -0.001 0.000 0.251 64 D C -0.420 175.930 176.300 0.082 0.000 1.141 64 D CA -0.115 53.965 54.000 0.132 0.000 0.987 64 D CB 1.674 42.623 40.800 0.249 0.000 1.116 64 D HN 0.030 nan 8.370 nan 0.000 0.491 65 V N 0.583 120.540 119.914 0.072 0.000 2.735 65 V HA 0.318 4.437 4.120 -0.001 0.000 0.310 65 V C -0.088 176.000 176.094 -0.010 0.000 1.061 65 V CA -0.900 61.415 62.300 0.025 0.000 0.913 65 V CB 2.229 34.063 31.823 0.018 0.000 1.005 65 V HN 0.225 nan 8.190 nan 0.000 0.428 66 V N 4.256 124.166 119.914 -0.006 0.000 2.370 66 V HA 0.430 4.549 4.120 -0.001 0.000 0.279 66 V C -0.227 175.865 176.094 -0.003 0.000 1.029 66 V CA -0.475 61.819 62.300 -0.009 0.000 0.870 66 V CB 1.687 33.522 31.823 0.019 0.000 0.984 66 V HN 0.611 nan 8.190 nan 0.000 0.451 67 V N 4.852 124.755 119.914 -0.018 0.000 2.357 67 V HA 0.761 4.880 4.120 -0.001 0.000 0.284 67 V C 0.439 176.549 176.094 0.027 0.000 1.018 67 V CA -0.381 61.910 62.300 -0.015 0.000 0.841 67 V CB 1.307 33.086 31.823 -0.073 0.000 0.991 67 V HN 0.972 nan 8.190 nan 0.000 0.437 68 A N 3.324 126.176 122.820 0.054 0.000 2.311 68 A HA 0.811 5.130 4.320 -0.001 0.000 0.334 68 A C 1.141 178.774 177.584 0.082 0.000 1.139 68 A CA 0.035 52.126 52.037 0.088 0.000 0.830 68 A CB 1.063 20.127 19.000 0.108 0.000 1.234 68 A HN 2.024 nan 8.150 nan 0.000 0.483 69 G N -0.256 108.600 108.800 0.093 0.000 2.153 69 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.252 69 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.252 69 G C 0.100 175.068 174.900 0.113 0.000 0.994 69 G CA 0.749 45.897 45.100 0.080 0.000 0.698 69 G HN 1.054 nan 8.290 nan 0.000 0.521 70 E N -1.408 118.893 120.200 0.169 0.000 2.283 70 E HA 0.721 5.070 4.350 -0.001 0.000 0.271 70 E C 0.602 177.462 176.600 0.432 0.000 1.031 70 E CA -0.885 55.641 56.400 0.210 0.000 0.868 70 E CB 0.600 30.334 29.700 0.057 0.000 1.094 70 E HN 0.279 nan 8.360 nan 0.000 0.401 71 F N 1.706 121.796 119.950 0.232 0.000 2.212 71 F HA 0.259 4.786 4.527 -0.001 0.000 0.262 71 F C -0.349 175.644 175.800 0.323 0.000 0.906 71 F CA -0.175 57.983 58.000 0.263 0.000 1.127 71 F CB 0.683 39.740 39.000 0.095 0.000 1.178 71 F HN 0.405 nan 8.300 nan 0.000 0.779 72 D N 1.516 121.910 120.400 -0.009 0.000 2.392 72 D HA 0.186 4.825 4.640 -0.001 0.000 0.228 72 D C 0.256 176.491 176.300 -0.109 0.000 1.074 72 D CA -0.034 53.868 54.000 -0.162 0.000 0.838 72 D CB 1.674 42.452 40.800 -0.037 0.000 1.067 72 D HN 0.435 nan 8.370 nan 0.000 0.511 73 Q N 1.904 121.570 119.800 -0.222 0.000 2.436 73 Q HA 0.023 4.362 4.340 -0.001 0.000 0.209 73 Q C 1.487 177.379 176.000 -0.179 0.000 0.965 73 Q CA 0.586 56.204 55.803 -0.308 0.000 0.910 73 Q CB 0.457 28.866 28.738 -0.550 0.000 0.980 73 Q HN 0.533 nan 8.270 nan 0.000 0.491 74 G N 0.274 109.003 108.800 -0.119 0.000 3.042 74 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.212 74 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.212 74 G C 0.373 175.249 174.900 -0.040 0.000 1.166 74 G CA -0.137 44.921 45.100 -0.070 0.000 0.767 74 G HN 0.148 nan 8.290 nan 0.000 0.546 75 S N -0.132 115.549 115.700 -0.032 0.000 2.646 75 S HA 0.469 4.938 4.470 -0.001 0.000 0.276 75 S C 1.174 175.769 174.600 -0.008 0.000 1.222 75 S CA 0.291 58.490 58.200 -0.002 0.000 1.014 75 S CB 1.422 64.641 63.200 0.032 0.000 0.991 75 S HN 0.305 nan 8.310 nan 0.000 0.533 76 S N 0.662 116.363 115.700 0.002 0.000 2.819 76 S HA 0.162 4.631 4.470 -0.001 0.000 0.249 76 S C 0.533 175.137 174.600 0.007 0.000 1.030 76 S CA 0.092 58.292 58.200 -0.000 0.000 1.052 76 S CB -0.031 63.168 63.200 -0.002 0.000 1.017 76 S HN 0.745 nan 8.310 nan 0.000 0.576 77 S N 0.287 115.996 115.700 0.016 0.000 2.650 77 S HA 0.338 4.808 4.470 -0.001 0.000 0.240 77 S C -0.062 174.552 174.600 0.023 0.000 1.007 77 S CA -0.573 57.637 58.200 0.018 0.000 0.984 77 S CB -0.039 63.172 63.200 0.018 0.000 0.910 77 S HN 0.467 nan 8.310 nan 0.000 0.509 78 E N 1.774 121.992 120.200 0.030 0.000 2.277 78 E HA 0.265 4.614 4.350 -0.001 0.000 0.274 78 E C -0.582 176.035 176.600 0.028 0.000 1.022 78 E CA -0.521 55.902 56.400 0.038 0.000 0.853 78 E CB 0.945 30.682 29.700 0.063 0.000 1.086 78 E HN 0.177 nan 8.360 nan 0.000 0.397 79 K N 4.260 124.676 120.400 0.027 0.000 2.142 79 K HA 0.164 4.484 4.320 -0.001 0.000 0.250 79 K C -0.230 176.388 176.600 0.030 0.000 1.148 79 K CA -0.112 56.189 56.287 0.023 0.000 1.040 79 K CB -0.444 32.067 32.500 0.019 0.000 1.569 79 K HN 0.411 nan 8.250 nan 0.000 0.361 80 I N -0.955 119.631 120.570 0.027 0.000 2.924 80 I HA 0.374 4.543 4.170 -0.001 0.000 0.316 80 I C -0.791 175.343 176.117 0.028 0.000 1.014 80 I CA -1.103 60.215 61.300 0.030 0.000 1.106 80 I CB 1.561 39.571 38.000 0.017 0.000 1.311 80 I HN 0.304 nan 8.210 nan 0.000 0.502 81 Q N 2.406 122.226 119.800 0.034 0.000 2.327 81 Q HA 0.422 4.761 4.340 -0.001 0.000 0.270 81 Q C -1.438 174.577 176.000 0.025 0.000 1.022 81 Q CA -0.724 55.099 55.803 0.034 0.000 0.773 81 Q CB 2.499 31.269 28.738 0.054 0.000 1.251 81 Q HN 0.493 nan 8.270 nan 0.000 0.457 82 K N 3.432 123.841 120.400 0.014 0.000 2.264 82 K HA 0.409 4.729 4.320 -0.001 0.000 0.277 82 K C -0.811 175.795 176.600 0.010 0.000 1.067 82 K CA -0.200 56.091 56.287 0.007 0.000 0.900 82 K CB 0.788 33.289 32.500 0.001 0.000 1.124 82 K HN 0.379 nan 8.250 nan 0.000 0.469 83 L N 3.512 124.742 121.223 0.011 0.000 2.317 83 L HA 0.390 4.729 4.340 -0.001 0.000 0.281 83 L C 0.270 177.141 176.870 0.001 0.000 1.024 83 L CA -0.958 53.886 54.840 0.008 0.000 0.810 83 L CB 1.231 43.300 42.059 0.016 0.000 1.240 83 L HN 0.343 nan 8.230 nan 0.000 0.427 84 K N 3.076 123.472 120.400 -0.007 0.000 2.126 84 K HA 0.534 4.853 4.320 -0.001 0.000 0.257 84 K C -0.600 175.988 176.600 -0.021 0.000 1.007 84 K CA -0.508 55.774 56.287 -0.009 0.000 0.928 84 K CB 1.749 34.242 32.500 -0.012 0.000 1.013 84 K HN 0.444 nan 8.250 nan 0.000 0.473 85 I N 1.534 122.093 120.570 -0.017 0.000 2.336 85 I HA 0.095 4.264 4.170 -0.001 0.000 0.292 85 I C 1.005 177.097 176.117 -0.042 0.000 0.991 85 I CA -0.218 61.065 61.300 -0.028 0.000 1.227 85 I CB 1.813 39.811 38.000 -0.003 0.000 1.366 85 I HN 0.732 nan 8.210 nan 0.000 0.466 86 A N 6.534 129.313 122.820 -0.070 0.000 1.861 86 A HA 0.192 4.511 4.320 -0.001 0.000 0.212 86 A C 0.764 178.309 177.584 -0.065 0.000 1.199 86 A CA 1.031 53.027 52.037 -0.069 0.000 0.613 86 A CB 0.210 19.154 19.000 -0.093 0.000 0.846 86 A HN 0.685 nan 8.150 nan 0.000 0.446 87 K N -1.016 119.344 120.400 -0.066 0.000 2.502 87 K HA 0.590 4.909 4.320 -0.001 0.000 0.257 87 K C -1.890 174.669 176.600 -0.069 0.000 0.938 87 K CA -0.642 55.575 56.287 -0.117 0.000 0.819 87 K CB 2.797 35.191 32.500 -0.178 0.000 1.333 87 K HN -0.007 nan 8.250 nan 0.000 0.434 88 V N 2.677 122.494 119.914 -0.161 0.000 2.417 88 V HA 0.433 4.552 4.120 -0.001 0.000 0.291 88 V C -1.132 174.895 176.094 -0.113 0.000 1.024 88 V CA -0.651 61.643 62.300 -0.011 0.000 0.861 88 V CB 0.640 32.465 31.823 0.003 0.000 0.985 88 V HN 0.561 nan 8.190 nan 0.000 0.436 89 F N 3.862 123.942 119.950 0.216 0.000 2.359 89 F HA 0.462 4.989 4.527 -0.001 0.000 0.370 89 F C 0.380 176.410 175.800 0.382 0.000 1.077 89 F CA -0.604 57.574 58.000 0.295 0.000 1.136 89 F CB 1.192 40.388 39.000 0.326 0.000 1.387 89 F HN 0.345 nan 8.300 nan 0.000 0.468 90 K N 2.420 123.037 120.400 0.362 0.000 2.218 90 K HA 0.136 4.455 4.320 -0.001 0.000 0.276 90 K C 0.333 177.049 176.600 0.194 0.000 1.022 90 K CA -0.581 55.837 56.287 0.218 0.000 0.946 90 K CB 0.606 33.161 32.500 0.091 0.000 1.000 90 K HN 0.455 nan 8.250 nan 0.000 0.468 91 N N 2.220 120.811 118.700 -0.181 0.000 2.440 91 N HA -0.083 4.657 4.740 -0.001 0.000 0.265 91 N C 0.617 176.018 175.510 -0.183 0.000 1.239 91 N CA 0.381 53.060 53.050 -0.619 0.000 0.909 91 N CB 0.940 38.781 38.487 -1.077 0.000 1.066 91 N HN 0.741 nan 8.380 nan 0.000 0.474 92 S N 3.918 119.578 115.700 -0.066 0.000 2.419 92 S HA -0.143 4.326 4.470 -0.001 0.000 0.235 92 S C 1.139 175.736 174.600 -0.005 0.000 1.019 92 S CA 1.066 59.283 58.200 0.029 0.000 0.982 92 S CB -0.049 63.204 63.200 0.088 0.000 0.789 92 S HN 0.659 nan 8.310 nan 0.000 0.490 93 K N 0.230 120.588 120.400 -0.070 0.000 2.458 93 K HA 0.157 4.477 4.320 -0.001 0.000 0.194 93 K C -0.172 176.418 176.600 -0.017 0.000 1.024 93 K CA -0.354 55.905 56.287 -0.047 0.000 1.108 93 K CB -0.056 32.404 32.500 -0.066 0.000 0.846 93 K HN 0.504 nan 8.250 nan 0.000 0.518 94 Y N 2.666 122.897 120.300 -0.115 0.000 2.632 94 Y HA -0.045 4.505 4.550 -0.001 0.000 0.329 94 Y C -0.077 175.793 175.900 -0.049 0.000 1.174 94 Y CA -0.534 57.517 58.100 -0.081 0.000 1.469 94 Y CB 0.108 38.526 38.460 -0.070 0.000 1.242 94 Y HN -0.027 nan 8.280 nan 0.000 0.540 95 N N 3.934 122.243 118.700 -0.651 0.000 2.469 95 N HA 0.046 4.785 4.740 -0.001 0.000 0.253 95 N C 0.256 175.212 175.510 -0.923 0.000 0.970 95 N CA 0.286 52.977 53.050 -0.599 0.000 0.940 95 N CB 1.173 39.481 38.487 -0.298 0.000 1.128 95 N HN 0.772 nan 8.380 nan 0.000 0.503 96 S N 3.051 118.253 115.700 -0.830 0.000 2.603 96 S HA 0.009 4.478 4.470 -0.001 0.000 0.229 96 S C 1.600 176.026 174.600 -0.290 0.000 0.972 96 S CA 0.289 58.163 58.200 -0.544 0.000 0.935 96 S CB -0.040 63.033 63.200 -0.211 0.000 0.769 96 S HN 0.607 nan 8.310 nan 0.000 0.536 97 L N 1.119 122.175 121.223 -0.279 0.000 2.425 97 L HA 0.109 4.448 4.340 -0.001 0.000 0.215 97 L C 2.662 179.392 176.870 -0.234 0.000 1.065 97 L CA 1.260 55.975 54.840 -0.207 0.000 0.842 97 L CB -0.336 41.628 42.059 -0.158 0.000 1.033 97 L HN 0.534 nan 8.230 nan 0.000 0.474 98 T N -3.810 110.597 114.554 -0.245 0.000 3.022 98 T HA 0.154 4.503 4.350 -0.001 0.000 0.250 98 T C 1.042 175.590 174.700 -0.254 0.000 1.060 98 T CA -0.261 61.700 62.100 -0.233 0.000 1.013 98 T CB 0.413 69.193 68.868 -0.148 0.000 0.982 98 T HN 0.066 nan 8.240 nan 0.000 0.508 99 I N 1.108 121.532 120.570 -0.243 0.000 6.100 99 I HA -0.176 3.993 4.170 -0.001 0.000 0.126 99 I C -0.101 176.081 176.117 0.109 0.000 1.820 99 I CA 0.116 61.377 61.300 -0.064 0.000 2.045 99 I CB -3.195 34.676 38.000 -0.216 0.000 3.435 99 I HN 0.445 nan 8.210 nan 0.000 0.171 100 N N 2.701 121.412 118.700 0.019 0.000 2.492 100 N HA 0.393 5.133 4.740 -0.001 0.000 0.289 100 N C 0.656 176.253 175.510 0.145 0.000 1.133 100 N CA -0.001 53.101 53.050 0.086 0.000 0.961 100 N CB 0.691 39.189 38.487 0.018 0.000 1.186 100 N HN 0.219 nan 8.380 nan 0.000 0.493 101 N N 0.900 119.673 118.700 0.121 0.000 2.738 101 N HA -0.213 4.526 4.740 -0.001 0.000 0.249 101 N C -1.292 174.302 175.510 0.141 0.000 1.047 101 N CA 0.464 53.557 53.050 0.072 0.000 0.707 101 N CB -1.058 37.432 38.487 0.006 0.000 0.937 101 N HN 0.641 nan 8.380 nan 0.000 0.545 102 D N 1.275 121.783 120.400 0.180 0.000 2.600 102 D HA 0.342 4.982 4.640 -0.001 0.000 0.226 102 D C 0.058 176.349 176.300 -0.016 0.000 1.119 102 D CA 0.157 54.228 54.000 0.120 0.000 1.051 102 D CB -0.283 40.665 40.800 0.247 0.000 1.106 102 D HN 0.504 nan 8.370 nan 0.000 0.491 103 I N 0.715 121.214 120.570 -0.118 0.000 2.656 103 I HA 0.356 4.525 4.170 -0.001 0.000 0.292 103 I C -1.217 174.856 176.117 -0.074 0.000 1.144 103 I CA -0.311 60.947 61.300 -0.070 0.000 1.038 103 I CB 2.152 40.142 38.000 -0.017 0.000 1.244 103 I HN -0.093 nan 8.210 nan 0.000 0.420 104 T N 7.143 121.747 114.554 0.083 0.000 2.912 104 T HA 0.559 4.908 4.350 -0.001 0.000 0.299 104 T C -0.928 173.978 174.700 0.344 0.000 1.052 104 T CA -0.464 61.766 62.100 0.215 0.000 0.996 104 T CB 1.810 70.734 68.868 0.092 0.000 1.070 104 T HN 0.347 nan 8.240 nan 0.000 0.465 105 L N 3.111 124.632 121.223 0.497 0.000 2.334 105 L HA 0.652 4.991 4.340 -0.001 0.000 0.276 105 L C -0.937 176.232 176.870 0.498 0.000 1.014 105 L CA -0.960 54.162 54.840 0.470 0.000 0.815 105 L CB 1.381 43.672 42.059 0.387 0.000 1.268 105 L HN 0.382 nan 8.230 nan 0.000 0.428 106 L N 3.684 125.155 121.223 0.413 0.000 2.343 106 L HA 0.456 4.795 4.340 -0.001 0.000 0.278 106 L C -0.319 176.563 176.870 0.021 0.000 0.996 106 L CA -0.533 54.449 54.840 0.237 0.000 0.831 106 L CB 1.727 43.871 42.059 0.142 0.000 1.232 106 L HN 0.495 nan 8.230 nan 0.000 0.413 107 K N 4.600 124.866 120.400 -0.223 0.000 2.262 107 K HA 0.474 4.794 4.320 -0.001 0.000 0.282 107 K C -0.549 175.818 176.600 -0.389 0.000 1.066 107 K CA -0.548 55.256 56.287 -0.806 0.000 0.901 107 K CB 0.718 32.676 32.500 -0.904 0.000 1.089 107 K HN 0.540 nan 8.250 nan 0.000 0.476 108 L N 3.386 124.393 121.223 -0.361 0.000 2.426 108 L HA 0.026 4.365 4.340 -0.001 0.000 0.271 108 L C 1.583 178.354 176.870 -0.165 0.000 1.169 108 L CA -0.226 54.504 54.840 -0.183 0.000 0.836 108 L CB 1.212 43.197 42.059 -0.123 0.000 1.112 108 L HN 0.803 nan 8.230 nan 0.000 0.465 109 S N -0.679 114.962 115.700 -0.099 0.000 2.527 109 S HA 0.002 4.471 4.470 -0.001 0.000 0.222 109 S C 0.640 175.202 174.600 -0.064 0.000 0.985 109 S CA 0.242 58.395 58.200 -0.077 0.000 0.921 109 S CB -0.300 62.869 63.200 -0.051 0.000 0.772 109 S HN 0.798 nan 8.310 nan 0.000 0.529 110 T N -0.198 114.320 114.554 -0.060 0.000 3.011 110 T HA 0.779 5.129 4.350 -0.001 0.000 0.303 110 T C -0.351 174.320 174.700 -0.049 0.000 0.997 110 T CA -0.511 61.561 62.100 -0.046 0.000 1.007 110 T CB 1.428 70.280 68.868 -0.027 0.000 1.017 110 T HN 0.377 nan 8.240 nan 0.000 0.443 111 A N 2.637 125.423 122.820 -0.057 0.000 2.520 111 A HA 0.654 4.973 4.320 -0.001 0.000 0.235 111 A C 0.912 178.471 177.584 -0.041 0.000 1.065 111 A CA -0.170 51.828 52.037 -0.066 0.000 0.764 111 A CB -0.446 18.501 19.000 -0.088 0.000 1.002 111 A HN 1.575 nan 8.150 nan 0.000 0.502 112 A N 1.888 124.692 122.820 -0.027 0.000 2.354 112 A HA 0.551 4.870 4.320 -0.001 0.000 0.269 112 A C 0.504 178.095 177.584 0.012 0.000 1.109 112 A CA -0.238 51.831 52.037 0.054 0.000 0.800 112 A CB 0.141 19.261 19.000 0.200 0.000 1.045 112 A HN 0.911 nan 8.150 nan 0.000 0.489 113 S N 2.431 118.188 115.700 0.095 0.000 2.399 113 S HA 0.432 4.902 4.470 -0.001 0.000 0.301 113 S C -0.435 174.339 174.600 0.290 0.000 1.093 113 S CA -0.287 57.973 58.200 0.100 0.000 1.077 113 S CB -0.334 62.910 63.200 0.072 0.000 0.980 113 S HN 0.418 nan 8.310 nan 0.000 0.494 114 F N 3.188 123.163 119.950 0.043 0.000 2.518 114 F HA 0.398 4.924 4.527 -0.001 0.000 0.359 114 F C 1.435 177.256 175.800 0.036 0.000 1.118 114 F CA -0.769 57.260 58.000 0.049 0.000 1.287 114 F CB 0.358 39.394 39.000 0.059 0.000 1.132 114 F HN 0.655 nan 8.300 nan 0.000 0.587 115 S N 1.885 117.691 115.700 0.175 0.000 3.003 115 S HA 0.248 4.717 4.470 -0.001 0.000 0.313 115 S C 0.278 174.891 174.600 0.021 0.000 1.230 115 S CA -0.436 57.815 58.200 0.086 0.000 0.977 115 S CB 1.378 64.618 63.200 0.067 0.000 1.340 115 S HN 0.529 nan 8.310 nan 0.000 0.608 116 Q N 0.222 120.021 119.800 -0.002 0.000 2.432 116 Q HA 0.111 4.450 4.340 -0.001 0.000 0.205 116 Q C 1.052 177.008 176.000 -0.073 0.000 0.945 116 Q CA 1.408 57.188 55.803 -0.038 0.000 0.924 116 Q CB -0.576 28.139 28.738 -0.039 0.000 1.016 116 Q HN 0.812 nan 8.270 nan 0.000 0.503 117 T N -3.074 111.445 114.554 -0.058 0.000 3.040 117 T HA 0.372 4.722 4.350 -0.001 0.000 0.266 117 T C 0.113 174.771 174.700 -0.071 0.000 1.005 117 T CA -0.340 61.714 62.100 -0.077 0.000 0.906 117 T CB 0.728 69.569 68.868 -0.044 0.000 1.082 117 T HN 0.028 nan 8.240 nan 0.000 0.531 118 V N 2.552 122.427 119.914 -0.065 0.000 2.488 118 V HA 0.759 4.878 4.120 -0.001 0.000 0.293 118 V C -0.599 175.302 176.094 -0.322 0.000 1.027 118 V CA -0.465 61.786 62.300 -0.082 0.000 0.862 118 V CB 1.435 33.296 31.823 0.064 0.000 1.008 118 V HN 0.699 nan 8.190 nan 0.000 0.428 119 S N 3.292 118.700 115.700 -0.487 0.000 2.661 119 S HA 0.938 5.407 4.470 -0.001 0.000 0.268 119 S C -0.588 173.735 174.600 -0.462 0.000 1.162 119 S CA -0.333 57.299 58.200 -0.946 0.000 0.817 119 S CB 1.853 64.807 63.200 -0.409 0.000 1.141 119 S HN 1.393 nan 8.310 nan 0.000 0.477 120 A N 0.249 122.877 122.820 -0.320 0.000 2.295 120 A HA 0.825 5.145 4.320 -0.001 0.000 0.318 120 A C -0.126 177.525 177.584 0.111 0.000 1.134 120 A CA -0.774 51.303 52.037 0.067 0.000 0.827 120 A CB 1.103 20.208 19.000 0.175 0.000 1.136 120 A HN 1.396 nan 8.150 nan 0.000 0.493 121 V N 1.212 121.081 119.914 -0.074 0.000 2.743 121 V HA 0.386 4.506 4.120 -0.001 0.000 0.301 121 V C 0.165 176.100 176.094 -0.266 0.000 1.057 121 V CA -0.613 61.349 62.300 -0.564 0.000 1.006 121 V CB 1.066 32.181 31.823 -1.181 0.000 1.024 121 V HN 1.031 nan 8.190 nan 0.000 0.473 122 c N 5.838 124.292 118.600 -0.244 0.000 2.539 122 c HA 0.475 5.045 4.570 -0.001 0.000 0.392 122 c C 0.232 174.261 174.090 -0.100 0.000 1.269 122 c CA -0.758 55.507 56.329 -0.107 0.000 2.250 122 c CB -0.017 42.460 42.510 -0.054 0.000 2.584 122 c HN 0.738 nan 8.230 nan 0.000 0.589 123 L N 4.578 125.770 121.223 -0.051 0.000 2.322 123 L HA 0.478 4.817 4.340 -0.001 0.000 0.279 123 L C -1.655 175.221 176.870 0.009 0.000 1.036 123 L CA -1.159 53.660 54.840 -0.034 0.000 0.807 123 L CB 1.543 43.582 42.059 -0.034 0.000 1.226 123 L HN 0.533 nan 8.230 nan 0.000 0.433 124 P HA 0.214 nan 4.420 nan 0.000 0.279 124 P C -1.077 176.269 177.300 0.077 0.000 1.276 124 P CA -0.507 62.665 63.100 0.120 0.000 0.801 124 P CB 1.322 33.175 31.700 0.256 0.000 1.127 125 S N -1.346 114.398 115.700 0.073 0.000 2.578 125 S HA 0.473 4.942 4.470 -0.001 0.000 0.283 125 S C 1.359 175.991 174.600 0.054 0.000 1.195 125 S CA -0.157 58.065 58.200 0.038 0.000 1.050 125 S CB 1.091 64.296 63.200 0.009 0.000 1.012 125 S HN 0.569 nan 8.310 nan 0.000 0.511 126 A N 2.502 125.348 122.820 0.042 0.000 1.997 126 A HA -0.121 4.199 4.320 -0.001 0.000 0.221 126 A C 2.257 179.867 177.584 0.043 0.000 1.172 126 A CA 2.118 54.184 52.037 0.049 0.000 0.645 126 A CB -1.387 17.636 19.000 0.039 0.000 0.813 126 A HN 1.382 nan 8.150 nan 0.000 0.454 127 S N -0.816 114.897 115.700 0.020 0.000 2.528 127 S HA 0.034 4.504 4.470 -0.001 0.000 0.219 127 S C 0.381 174.967 174.600 -0.023 0.000 0.985 127 S CA -0.088 58.113 58.200 0.001 0.000 0.914 127 S CB -0.313 62.880 63.200 -0.011 0.000 0.776 127 S HN 0.473 nan 8.310 nan 0.000 0.526 128 D N 2.948 123.334 120.400 -0.024 0.000 2.548 128 D HA 0.046 4.685 4.640 -0.001 0.000 0.231 128 D C -0.756 175.434 176.300 -0.184 0.000 1.142 128 D CA 0.984 54.904 54.000 -0.133 0.000 0.866 128 D CB 0.517 41.265 40.800 -0.086 0.000 1.190 128 D HN 0.298 nan 8.370 nan 0.000 0.469 129 D N 2.163 122.345 120.400 -0.364 0.000 2.414 129 D HA 0.199 4.839 4.640 -0.001 0.000 0.232 129 D C -1.191 174.815 176.300 -0.491 0.000 1.070 129 D CA -0.498 53.334 54.000 -0.281 0.000 0.839 129 D CB -0.038 40.656 40.800 -0.176 0.000 1.079 129 D HN 0.098 nan 8.370 nan 0.000 0.521 130 F N 2.637 122.577 119.950 -0.018 0.000 2.359 130 F HA 0.506 5.032 4.527 -0.001 0.000 0.370 130 F C 0.877 176.667 175.800 -0.017 0.000 1.077 130 F CA -0.972 57.014 58.000 -0.022 0.000 1.136 130 F CB 1.236 40.219 39.000 -0.028 0.000 1.387 130 F HN 0.342 nan 8.300 nan 0.000 0.468 131 A N 2.231 125.098 122.820 0.077 0.000 2.498 131 A HA 0.570 4.890 4.320 -0.001 0.000 0.239 131 A C 0.532 178.155 177.584 0.064 0.000 1.068 131 A CA -0.147 51.921 52.037 0.052 0.000 0.766 131 A CB 0.026 19.035 19.000 0.016 0.000 1.003 131 A HN 0.838 nan 8.150 nan 0.000 0.497 132 A N 1.087 123.938 122.820 0.051 0.000 2.498 132 A HA 0.495 4.815 4.320 -0.001 0.000 0.239 132 A C 1.636 179.243 177.584 0.039 0.000 1.068 132 A CA 0.821 52.885 52.037 0.046 0.000 0.766 132 A CB -0.507 18.520 19.000 0.044 0.000 1.003 132 A HN 2.754 nan 8.150 nan 0.000 0.497 133 G N 1.235 110.056 108.800 0.036 0.000 2.234 133 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.235 133 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.235 133 G C 0.532 175.452 174.900 0.032 0.000 0.997 133 G CA 0.382 45.501 45.100 0.032 0.000 0.623 133 G HN 1.241 nan 8.290 nan 0.000 0.514 134 T N 2.476 117.054 114.554 0.040 0.000 2.928 134 T HA 0.448 4.798 4.350 -0.001 0.000 0.305 134 T C 0.498 175.223 174.700 0.041 0.000 1.035 134 T CA 1.032 63.161 62.100 0.048 0.000 1.145 134 T CB 1.126 70.043 68.868 0.081 0.000 0.963 134 T HN 0.248 nan 8.240 nan 0.000 0.545 135 T N 3.844 118.426 114.554 0.048 0.000 2.728 135 T HA 0.398 4.747 4.350 -0.001 0.000 0.296 135 T C 0.245 174.994 174.700 0.082 0.000 0.940 135 T CA -0.582 61.550 62.100 0.053 0.000 1.013 135 T CB -0.175 68.729 68.868 0.061 0.000 0.912 135 T HN 0.685 nan 8.240 nan 0.000 0.484 136 c N 2.766 121.401 118.600 0.059 0.000 2.857 136 c HA 0.872 5.441 4.570 -0.001 0.000 0.397 136 c C 0.015 174.144 174.090 0.066 0.000 1.558 136 c CA -0.669 55.715 56.329 0.093 0.000 1.694 136 c CB 1.490 43.994 42.510 -0.011 0.000 2.120 136 c HN 0.585 nan 8.230 nan 0.000 0.475 137 V N 0.358 120.285 119.914 0.022 0.000 2.789 137 V HA 0.702 4.822 4.120 -0.001 0.000 0.311 137 V C -0.304 175.620 176.094 -0.284 0.000 1.073 137 V CA -0.121 62.095 62.300 -0.140 0.000 0.921 137 V CB 1.903 33.578 31.823 -0.247 0.000 1.009 137 V HN 0.960 nan 8.190 nan 0.000 0.426 138 T N 2.534 116.914 114.554 -0.290 0.000 2.876 138 T HA 0.788 5.137 4.350 -0.001 0.000 0.289 138 T C -0.467 174.011 174.700 -0.371 0.000 1.014 138 T CA -0.067 61.868 62.100 -0.274 0.000 0.986 138 T CB 1.565 70.373 68.868 -0.100 0.000 1.021 138 T HN 1.046 nan 8.240 nan 0.000 0.458 139 T N 0.557 114.864 114.554 -0.412 0.000 2.906 139 T HA 0.940 5.289 4.350 -0.001 0.000 0.295 139 T C 0.025 174.508 174.700 -0.362 0.000 1.075 139 T CA -0.410 61.395 62.100 -0.492 0.000 1.005 139 T CB 1.712 70.095 68.868 -0.808 0.000 1.136 139 T HN 1.186 nan 8.240 nan 0.000 0.498 140 G N -0.557 107.982 108.800 -0.436 0.000 2.316 140 G HA2 0.368 4.327 3.960 -0.001 0.000 0.296 140 G HA3 0.368 4.327 3.960 -0.001 0.000 0.296 140 G C -1.365 173.281 174.900 -0.423 0.000 1.399 140 G CA -0.848 44.031 45.100 -0.368 0.000 0.833 140 G HN 0.679 nan 8.290 nan 0.000 0.565 141 W N 1.259 122.449 121.300 -0.184 0.000 3.067 141 W HA 0.408 5.068 4.660 -0.001 0.000 0.417 141 W C 1.022 177.432 176.519 -0.182 0.000 1.029 141 W CA -0.134 57.050 57.345 -0.268 0.000 1.992 141 W CB 0.898 30.033 29.460 -0.541 0.000 1.122 141 W HN 0.804 nan 8.180 nan 0.000 0.681 142 G N 0.699 109.533 108.800 0.057 0.000 2.616 142 G HA2 0.369 4.329 3.960 -0.001 0.000 0.268 142 G HA3 0.369 4.329 3.960 -0.001 0.000 0.268 142 G C 0.036 174.937 174.900 0.002 0.000 1.213 142 G CA -0.732 44.394 45.100 0.043 0.000 0.926 142 G HN -0.032 nan 8.290 nan 0.000 0.523 143 L N -0.166 121.048 121.223 -0.014 0.000 2.573 143 L HA 0.012 4.351 4.340 -0.001 0.000 0.290 143 L C 1.956 178.806 176.870 -0.035 0.000 1.247 143 L CA 0.629 55.451 54.840 -0.030 0.000 0.876 143 L CB 0.491 42.500 42.059 -0.084 0.000 1.123 143 L HN 0.812 nan 8.230 nan 0.000 0.505 144 T N -0.847 113.698 114.554 -0.015 0.000 3.001 144 T HA 0.267 4.616 4.350 -0.001 0.000 0.251 144 T C 0.669 175.373 174.700 0.007 0.000 1.040 144 T CA -0.219 61.874 62.100 -0.011 0.000 0.985 144 T CB 0.396 69.260 68.868 -0.006 0.000 1.011 144 T HN 0.596 nan 8.240 nan 0.000 0.509 145 R N -0.853 119.660 120.500 0.023 0.000 2.663 145 R HA 0.509 4.848 4.340 -0.001 0.000 0.267 145 R C -1.844 174.531 176.300 0.125 0.000 1.038 145 R CA -0.832 55.307 56.100 0.066 0.000 0.886 145 R CB 1.824 32.164 30.300 0.068 0.000 1.249 145 R HN 0.259 nan 8.270 nan 0.000 0.463 151 T N 4.600 119.178 114.554 0.040 0.000 2.743 151 T HA 0.476 4.826 4.350 -0.001 0.000 0.293 151 T C -2.307 172.400 174.700 0.012 0.000 0.945 151 T CA -0.777 61.340 62.100 0.028 0.000 1.030 151 T CB 1.107 69.996 68.868 0.035 0.000 0.912 151 T HN 0.368 nan 8.240 nan 0.000 0.483 152 P HA 0.316 nan 4.420 nan 0.000 0.275 152 P C 0.048 177.356 177.300 0.013 0.000 1.227 152 P CA -0.309 62.794 63.100 0.005 0.000 0.781 152 P CB 1.292 32.988 31.700 -0.006 0.000 0.906 153 D N 1.143 121.528 120.400 -0.025 0.000 2.137 153 D HA 0.006 4.645 4.640 -0.001 0.000 0.202 153 D C 0.642 176.903 176.300 -0.066 0.000 0.970 153 D CA 1.111 55.072 54.000 -0.065 0.000 0.837 153 D CB 0.295 41.050 40.800 -0.074 0.000 0.981 153 D HN 0.368 nan 8.370 nan 0.000 0.475 154 R N 0.270 120.681 120.500 -0.148 0.000 2.540 154 R HA 0.371 4.710 4.340 -0.001 0.000 0.287 154 R C -0.524 175.555 176.300 -0.368 0.000 0.980 154 R CA -1.138 54.696 56.100 -0.444 0.000 0.966 154 R CB 1.519 31.445 30.300 -0.622 0.000 1.106 154 R HN -0.010 nan 8.270 nan 0.000 0.480 155 L N 2.886 123.747 121.223 -0.604 0.000 2.559 155 L HA -0.051 4.288 4.340 -0.001 0.000 0.274 155 L C -0.264 176.369 176.870 -0.394 0.000 1.205 155 L CA 0.974 55.318 54.840 -0.826 0.000 0.907 155 L CB 0.291 41.938 42.059 -0.686 0.000 1.153 155 L HN 0.425 nan 8.230 nan 0.000 0.490 156 Q N 4.594 124.150 119.800 -0.406 0.000 2.193 156 Q HA 0.473 4.812 4.340 -0.001 0.000 0.246 156 Q C -0.882 174.982 176.000 -0.226 0.000 0.959 156 Q CA -0.499 55.175 55.803 -0.214 0.000 0.904 156 Q CB 1.831 30.466 28.738 -0.172 0.000 1.238 156 Q HN 0.771 nan 8.270 nan 0.000 0.469 157 Q N -1.133 118.590 119.800 -0.129 0.000 2.456 157 Q HA 0.890 5.229 4.340 -0.001 0.000 0.284 157 Q C -1.783 174.161 176.000 -0.093 0.000 1.061 157 Q CA -1.190 54.518 55.803 -0.157 0.000 0.799 157 Q CB 2.230 30.966 28.738 -0.005 0.000 1.445 157 Q HN 0.547 nan 8.270 nan 0.000 0.411 158 A N 0.986 123.737 122.820 -0.115 0.000 2.566 158 A HA 0.679 4.998 4.320 -0.001 0.000 0.297 158 A C -1.237 176.318 177.584 -0.048 0.000 1.059 158 A CA -0.672 51.331 52.037 -0.057 0.000 0.691 158 A CB 2.235 21.203 19.000 -0.054 0.000 1.282 158 A HN 0.572 nan 8.150 nan 0.000 0.401 159 S N 0.851 116.550 115.700 -0.001 0.000 2.541 159 S HA 0.837 5.306 4.470 -0.001 0.000 0.283 159 S C -0.379 174.225 174.600 0.006 0.000 1.196 159 S CA -0.451 57.762 58.200 0.021 0.000 1.062 159 S CB 0.738 63.974 63.200 0.061 0.000 1.009 159 S HN 1.235 nan 8.310 nan 0.000 0.502 160 L N 0.235 121.457 121.223 -0.002 0.000 2.653 160 L HA 0.774 5.113 4.340 -0.001 0.000 0.257 160 L C -3.220 173.641 176.870 -0.014 0.000 0.969 160 L CA -2.269 52.565 54.840 -0.010 0.000 0.869 160 L CB 2.334 44.379 42.059 -0.023 0.000 1.439 160 L HN 0.344 nan 8.230 nan 0.000 0.414 161 P HA 0.412 nan 4.420 nan 0.000 0.290 161 P C -0.932 176.356 177.300 -0.021 0.000 1.275 161 P CA -0.507 62.591 63.100 -0.002 0.000 0.841 161 P CB 1.969 33.678 31.700 0.015 0.000 1.042 162 L N 2.287 123.497 121.223 -0.020 0.000 2.417 162 L HA 0.282 4.621 4.340 -0.001 0.000 0.268 162 L C 0.602 177.477 176.870 0.009 0.000 1.158 162 L CA -0.565 54.257 54.840 -0.030 0.000 0.819 162 L CB -0.023 42.026 42.059 -0.018 0.000 1.112 162 L HN 0.257 nan 8.230 nan 0.000 0.458 163 L N 0.970 122.204 121.223 0.018 0.000 2.304 163 L HA 0.480 4.819 4.340 -0.001 0.000 0.268 163 L C 0.227 177.132 176.870 0.058 0.000 1.010 163 L CA -0.173 54.698 54.840 0.051 0.000 0.813 163 L CB 1.908 44.012 42.059 0.074 0.000 1.315 163 L HN 0.674 nan 8.230 nan 0.000 0.445 164 S N -0.968 114.775 115.700 0.071 0.000 2.616 164 S HA 0.311 4.780 4.470 -0.001 0.000 0.277 164 S C 0.547 175.198 174.600 0.086 0.000 1.234 164 S CA -0.619 57.622 58.200 0.069 0.000 1.028 164 S CB 0.838 64.075 63.200 0.061 0.000 0.988 164 S HN 0.527 nan 8.310 nan 0.000 0.522 165 N N 1.444 120.193 118.700 0.081 0.000 2.364 165 N HA -0.049 4.690 4.740 -0.001 0.000 0.183 165 N C 1.465 177.039 175.510 0.107 0.000 1.022 165 N CA 1.444 54.553 53.050 0.098 0.000 0.883 165 N CB -0.624 37.914 38.487 0.086 0.000 0.965 165 N HN 0.751 nan 8.380 nan 0.000 0.438 166 T N 0.083 114.688 114.554 0.085 0.000 2.812 166 T HA -0.020 4.329 4.350 -0.001 0.000 0.264 166 T C 1.468 176.217 174.700 0.082 0.000 1.042 166 T CA 1.016 63.160 62.100 0.074 0.000 1.140 166 T CB -0.211 68.688 68.868 0.052 0.000 0.870 166 T HN 0.259 nan 8.240 nan 0.000 0.445 167 N N 0.183 118.941 118.700 0.097 0.000 2.331 167 N HA 0.003 4.742 4.740 -0.001 0.000 0.180 167 N C 1.815 177.458 175.510 0.222 0.000 1.019 167 N CA 0.351 53.471 53.050 0.118 0.000 0.881 167 N CB -0.463 38.100 38.487 0.126 0.000 0.972 167 N HN 0.338 nan 8.380 nan 0.000 0.435 168 c N 0.886 119.631 118.600 0.242 0.000 2.467 168 c HA 0.112 4.681 4.570 -0.001 0.000 0.279 168 c C 2.070 176.377 174.090 0.361 0.000 1.347 168 c CA 0.526 57.068 56.329 0.354 0.000 1.748 168 c CB -0.648 42.017 42.510 0.259 0.000 1.977 168 c HN 0.376 nan 8.230 nan 0.000 0.501 169 K N 0.493 121.033 120.400 0.234 0.000 2.283 169 K HA -0.102 4.217 4.320 -0.001 0.000 0.202 169 K C 1.967 178.637 176.600 0.117 0.000 1.048 169 K CA 1.068 57.474 56.287 0.198 0.000 0.948 169 K CB -0.082 32.500 32.500 0.137 0.000 0.742 169 K HN 0.550 nan 8.250 nan 0.000 0.458 170 K N -0.335 120.087 120.400 0.038 0.000 2.280 170 K HA -0.151 4.169 4.320 -0.001 0.000 0.202 170 K C 1.402 177.861 176.600 -0.235 0.000 1.047 170 K CA 1.346 57.550 56.287 -0.138 0.000 0.942 170 K CB 0.008 32.339 32.500 -0.281 0.000 0.739 170 K HN 0.229 nan 8.250 nan 0.000 0.457 171 Y N -2.132 118.102 120.300 -0.110 0.000 2.396 171 Y HA -0.009 4.540 4.550 -0.001 0.000 0.292 171 Y C 1.334 176.947 175.900 -0.477 0.000 1.128 171 Y CA 0.418 58.300 58.100 -0.364 0.000 1.194 171 Y CB 0.144 38.297 38.460 -0.510 0.000 1.124 171 Y HN 0.054 nan 8.280 nan 0.000 0.543 172 W N -0.127 121.332 121.300 0.264 0.000 3.008 172 W HA 0.447 5.107 4.660 -0.001 0.000 0.355 172 W C 1.432 178.054 176.519 0.171 0.000 1.095 172 W CA 0.428 57.913 57.345 0.233 0.000 1.738 172 W CB 0.119 29.765 29.460 0.309 0.000 1.091 172 W HN 0.199 nan 8.180 nan 0.000 0.574 173 G N 1.588 110.559 108.800 0.285 0.000 2.582 173 G HA2 -0.474 3.485 3.960 -0.001 0.000 0.288 173 G HA3 -0.474 3.485 3.960 -0.001 0.000 0.288 173 G C 1.043 176.063 174.900 0.200 0.000 1.247 173 G CA 1.593 46.809 45.100 0.192 0.000 0.972 173 G HN 0.323 nan 8.290 nan 0.000 0.557 174 T N -0.966 113.675 114.554 0.145 0.000 3.155 174 T HA 0.120 4.470 4.350 -0.001 0.000 0.264 174 T C 1.769 176.545 174.700 0.126 0.000 1.160 174 T CA 1.819 63.988 62.100 0.115 0.000 1.075 174 T CB -0.111 68.800 68.868 0.072 0.000 0.921 174 T HN 0.675 nan 8.240 nan 0.000 0.533 175 K N 0.378 120.893 120.400 0.191 0.000 2.296 175 K HA 0.149 4.468 4.320 -0.001 0.000 0.200 175 K C 0.329 177.082 176.600 0.256 0.000 1.048 175 K CA 0.236 56.625 56.287 0.170 0.000 0.966 175 K CB 0.089 32.701 32.500 0.185 0.000 0.754 175 K HN 0.375 nan 8.250 nan 0.000 0.466 176 I N 3.284 124.023 120.570 0.281 0.000 2.406 176 I HA 0.024 4.193 4.170 -0.001 0.000 0.293 176 I C 0.379 176.591 176.117 0.159 0.000 1.101 176 I CA 0.168 61.611 61.300 0.238 0.000 1.334 176 I CB -0.009 38.127 38.000 0.227 0.000 1.421 176 I HN -0.040 nan 8.210 nan 0.000 0.513 177 K N 4.823 125.309 120.400 0.143 0.000 2.177 177 K HA 0.264 4.583 4.320 -0.001 0.000 0.238 177 K C 0.651 177.302 176.600 0.086 0.000 1.015 177 K CA -0.707 55.639 56.287 0.098 0.000 0.922 177 K CB 0.987 33.537 32.500 0.083 0.000 1.127 177 K HN 0.285 nan 8.250 nan 0.000 0.469 178 D N 0.662 121.102 120.400 0.067 0.000 2.219 178 D HA -0.082 4.557 4.640 -0.001 0.000 0.205 178 D C 0.904 177.240 176.300 0.060 0.000 0.970 178 D CA 0.993 55.029 54.000 0.060 0.000 0.851 178 D CB -0.003 40.827 40.800 0.050 0.000 0.943 178 D HN 0.553 nan 8.370 nan 0.000 0.488 179 A N 0.012 122.869 122.820 0.061 0.000 2.346 179 A HA 0.252 4.571 4.320 -0.001 0.000 0.242 179 A C 0.493 178.119 177.584 0.070 0.000 1.323 179 A CA 0.050 52.123 52.037 0.060 0.000 0.940 179 A CB -0.555 18.477 19.000 0.053 0.000 0.943 179 A HN 0.087 nan 8.150 nan 0.000 0.501 180 M N -0.506 119.136 119.600 0.069 0.000 2.518 180 M HA 0.606 5.085 4.480 -0.001 0.000 0.300 180 M C -0.943 175.380 176.300 0.040 0.000 1.175 180 M CA -0.340 54.994 55.300 0.056 0.000 0.890 180 M CB 2.615 35.256 32.600 0.068 0.000 1.710 180 M HN 0.239 nan 8.290 nan 0.000 0.453 181 I N 0.742 121.327 120.570 0.026 0.000 2.686 181 I HA 0.636 4.805 4.170 -0.001 0.000 0.295 181 I C -1.487 174.650 176.117 0.034 0.000 1.114 181 I CA -0.427 60.885 61.300 0.019 0.000 1.038 181 I CB 1.637 39.629 38.000 -0.013 0.000 1.238 181 I HN 0.806 nan 8.210 nan 0.000 0.420 182 c N 5.579 124.195 118.600 0.027 0.000 2.470 182 c HA 1.022 5.591 4.570 -0.001 0.000 0.341 182 c C 0.123 174.221 174.090 0.015 0.000 1.190 182 c CA -0.298 56.062 56.329 0.050 0.000 1.904 182 c CB 0.843 43.381 42.510 0.046 0.000 2.354 182 c HN 0.879 nan 8.230 nan 0.000 0.509 183 A N 0.990 123.842 122.820 0.054 0.000 2.612 183 A HA 0.950 5.269 4.320 -0.001 0.000 0.293 183 A C -0.182 177.423 177.584 0.035 0.000 1.075 183 A CA 0.426 52.452 52.037 -0.019 0.000 0.680 183 A CB 0.902 19.782 19.000 -0.200 0.000 1.279 183 A HN 2.620 nan 8.150 nan 0.000 0.411 184 G N -0.252 108.547 108.800 -0.002 0.000 2.418 184 G HA2 0.523 4.482 3.960 -0.001 0.000 0.206 184 G HA3 0.523 4.482 3.960 -0.001 0.000 0.206 184 G C 0.762 175.644 174.900 -0.030 0.000 1.202 184 G CA 1.435 46.534 45.100 -0.001 0.000 1.061 184 G HN 2.724 nan 8.290 nan 0.000 0.563 185 A N -2.068 120.724 122.820 -0.047 0.000 2.872 185 A HA 0.204 4.523 4.320 -0.001 0.000 0.273 185 A C 1.463 179.042 177.584 -0.009 0.000 1.442 185 A CA 2.541 54.538 52.037 -0.067 0.000 0.801 185 A CB -2.077 16.816 19.000 -0.178 0.000 1.031 185 A HN 2.671 nan 8.150 nan 0.000 0.582 186 S N -2.975 112.725 115.700 0.001 0.000 2.937 186 S HA 0.542 5.011 4.470 -0.001 0.000 0.252 186 S C 1.605 176.214 174.600 0.015 0.000 1.022 186 S CA 1.121 59.330 58.200 0.014 0.000 1.079 186 S CB 0.463 63.672 63.200 0.015 0.000 1.035 186 S HN 2.470 nan 8.310 nan 0.000 0.594 187 G N 0.725 109.534 108.800 0.014 0.000 2.380 187 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.197 187 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.197 187 G C 0.029 174.937 174.900 0.013 0.000 1.001 187 G CA 0.036 45.145 45.100 0.016 0.000 0.668 187 G HN 1.517 nan 8.290 nan 0.000 0.483 188 V N -1.657 118.262 119.914 0.008 0.000 3.166 188 V HA 0.979 5.098 4.120 -0.001 0.000 0.317 188 V C -0.070 176.026 176.094 0.004 0.000 1.136 188 V CA -0.144 62.158 62.300 0.004 0.000 1.035 188 V CB 1.792 33.614 31.823 -0.002 0.000 1.110 188 V HN 1.449 nan 8.190 nan 0.000 0.450 189 S N 0.340 116.039 115.700 -0.001 0.000 2.563 189 S HA 0.523 4.993 4.470 -0.001 0.000 0.279 189 S C -0.531 174.056 174.600 -0.022 0.000 1.155 189 S CA -0.347 57.851 58.200 -0.004 0.000 0.928 189 S CB 1.736 64.937 63.200 0.001 0.000 1.107 189 S HN 1.185 nan 8.310 nan 0.000 0.462 190 S N 2.202 117.884 115.700 -0.030 0.000 2.584 190 S HA 0.594 5.063 4.470 -0.001 0.000 0.270 190 S C -0.055 174.503 174.600 -0.071 0.000 1.346 190 S CA -0.226 57.939 58.200 -0.057 0.000 1.018 190 S CB 0.796 63.928 63.200 -0.113 0.000 0.899 190 S HN 0.850 nan 8.310 nan 0.000 0.542 191 c N 1.885 120.444 118.600 -0.069 0.000 3.336 191 c HA 0.490 5.059 4.570 -0.001 0.000 0.339 191 c C -0.566 173.490 174.090 -0.057 0.000 1.468 191 c CA -0.968 55.309 56.329 -0.088 0.000 1.287 191 c CB 0.915 43.353 42.510 -0.119 0.000 1.682 191 c HN 0.902 nan 8.230 nan 0.000 0.451 192 M N 2.073 121.627 119.600 -0.077 0.000 2.286 192 M HA 0.242 4.721 4.480 -0.001 0.000 0.365 192 M C 1.336 177.662 176.300 0.043 0.000 1.443 192 M CA 2.246 57.542 55.300 -0.007 0.000 0.951 192 M CB -0.099 32.489 32.600 -0.020 0.000 1.961 192 M HN 1.147 nan 8.290 nan 0.000 0.468 193 G N 2.198 111.053 108.800 0.091 0.000 2.232 193 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.226 193 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.226 193 G C 0.481 175.491 174.900 0.182 0.000 0.996 193 G CA 0.080 45.271 45.100 0.152 0.000 0.626 193 G HN 0.689 nan 8.290 nan 0.000 0.509 194 D N 1.009 121.465 120.400 0.093 0.000 2.289 194 D HA 0.174 4.814 4.640 -0.001 0.000 0.207 194 D C 1.488 177.820 176.300 0.053 0.000 0.966 194 D CA 0.802 54.839 54.000 0.062 0.000 0.868 194 D CB -0.013 40.786 40.800 -0.002 0.000 0.943 194 D HN 0.347 nan 8.370 nan 0.000 0.514 195 S N -0.604 115.136 115.700 0.067 0.000 2.599 195 S HA 0.207 4.676 4.470 -0.001 0.000 0.303 195 S C 1.541 176.148 174.600 0.012 0.000 1.267 195 S CA 0.996 59.245 58.200 0.083 0.000 1.055 195 S CB 0.610 63.927 63.200 0.196 0.000 0.790 195 S HN 0.498 nan 8.310 nan 0.000 0.500 196 G N 2.307 111.110 108.800 0.006 0.000 2.234 196 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.260 196 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.260 196 G C 0.457 175.375 174.900 0.029 0.000 0.987 196 G CA 0.130 45.221 45.100 -0.015 0.000 0.625 196 G HN 1.146 nan 8.290 nan 0.000 0.532 197 G N 0.674 109.499 108.800 0.041 0.000 2.651 197 G HA2 0.600 4.560 3.960 -0.001 0.000 0.260 197 G HA3 0.600 4.560 3.960 -0.001 0.000 0.260 197 G C -1.835 173.095 174.900 0.049 0.000 1.216 197 G CA -0.182 44.944 45.100 0.044 0.000 0.913 197 G HN 0.386 nan 8.290 nan 0.000 0.535 198 P HA 0.383 nan 4.420 nan 0.000 0.282 198 P C -1.218 176.044 177.300 -0.062 0.000 1.259 198 P CA -0.619 62.479 63.100 -0.003 0.000 0.826 198 P CB 2.090 33.809 31.700 0.031 0.000 1.064 199 L N 3.384 124.538 121.223 -0.116 0.000 2.406 199 L HA 0.441 4.780 4.340 -0.001 0.000 0.270 199 L C -0.923 175.817 176.870 -0.217 0.000 0.982 199 L CA -0.835 53.860 54.840 -0.243 0.000 0.843 199 L CB 1.219 42.989 42.059 -0.481 0.000 1.225 199 L HN 0.221 nan 8.230 nan 0.000 0.412 200 V N 1.491 121.311 119.914 -0.156 0.000 2.715 200 V HA 0.854 4.974 4.120 -0.001 0.000 0.310 200 V C -0.374 175.815 176.094 0.159 0.000 1.054 200 V CA -0.617 61.670 62.300 -0.023 0.000 0.928 200 V CB 1.370 33.245 31.823 0.086 0.000 1.007 200 V HN 0.845 nan 8.190 nan 0.000 0.437 201 c N 2.778 121.468 118.600 0.151 0.000 2.712 201 c HA 0.630 5.200 4.570 -0.001 0.000 0.308 201 c C -0.133 174.028 174.090 0.119 0.000 1.201 201 c CA -0.906 55.526 56.329 0.172 0.000 1.554 201 c CB 1.596 44.129 42.510 0.039 0.000 2.117 201 c HN 1.081 nan 8.230 nan 0.000 0.480 202 K N 1.810 122.119 120.400 -0.151 0.000 2.258 202 K HA 0.430 4.749 4.320 -0.001 0.000 0.284 202 K C -0.590 175.936 176.600 -0.124 0.000 1.051 202 K CA -0.071 55.982 56.287 -0.390 0.000 0.923 202 K CB 0.443 32.445 32.500 -0.830 0.000 1.046 202 K HN 0.615 nan 8.250 nan 0.000 0.474 203 K N 4.039 124.400 120.400 -0.064 0.000 2.413 203 K HA 0.220 4.539 4.320 -0.001 0.000 0.257 203 K C -0.933 175.624 176.600 -0.071 0.000 0.946 203 K CA -0.327 55.945 56.287 -0.025 0.000 0.823 203 K CB 0.737 33.276 32.500 0.066 0.000 1.109 203 K HN 0.686 nan 8.250 nan 0.000 0.427 204 N N 3.653 122.302 118.700 -0.084 0.000 2.725 204 N HA -0.232 4.507 4.740 -0.001 0.000 0.251 204 N C 0.472 175.932 175.510 -0.083 0.000 1.031 204 N CA 1.529 54.533 53.050 -0.076 0.000 0.720 204 N CB -1.231 37.221 38.487 -0.059 0.000 0.930 204 N HN 1.103 nan 8.380 nan 0.000 0.543 205 G N -2.256 106.471 108.800 -0.123 0.000 2.205 205 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.261 205 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.261 205 G C 0.109 174.912 174.900 -0.163 0.000 0.980 205 G CA 0.797 45.814 45.100 -0.137 0.000 0.632 205 G HN 1.261 nan 8.290 nan 0.000 0.533 206 A N -0.676 122.055 122.820 -0.149 0.000 2.365 206 A HA 0.666 4.985 4.320 -0.001 0.000 0.318 206 A C -0.356 177.155 177.584 -0.121 0.000 1.091 206 A CA -0.669 51.309 52.037 -0.098 0.000 0.763 206 A CB 0.779 19.772 19.000 -0.013 0.000 1.248 206 A HN 0.627 nan 8.150 nan 0.000 0.442 207 W N 1.637 122.955 121.300 0.030 0.000 2.308 207 W HA 0.422 5.081 4.660 -0.001 0.000 0.324 207 W C 0.153 176.558 176.519 -0.189 0.000 1.387 207 W CA 0.768 58.102 57.345 -0.018 0.000 1.250 207 W CB 1.063 30.585 29.460 0.103 0.000 1.257 207 W HN 0.573 nan 8.180 nan 0.000 0.554 208 T N 4.491 119.093 114.554 0.079 0.000 2.861 208 T HA 0.284 4.633 4.350 -0.001 0.000 0.287 208 T C -0.942 173.665 174.700 -0.156 0.000 1.003 208 T CA -0.875 61.194 62.100 -0.053 0.000 0.977 208 T CB 1.298 70.201 68.868 0.059 0.000 0.996 208 T HN 0.175 nan 8.240 nan 0.000 0.448 209 L N 4.508 125.607 121.223 -0.207 0.000 2.456 209 L HA 0.263 4.602 4.340 -0.001 0.000 0.277 209 L C 0.572 177.293 176.870 -0.249 0.000 1.124 209 L CA 0.582 55.291 54.840 -0.218 0.000 0.880 209 L CB 0.128 42.079 42.059 -0.180 0.000 1.192 209 L HN 0.601 nan 8.230 nan 0.000 0.463 210 V N 4.197 123.905 119.914 -0.344 0.000 3.645 210 V HA 0.487 4.606 4.120 -0.001 0.000 0.275 210 V C 0.871 176.806 176.094 -0.264 0.000 1.356 210 V CA 0.507 62.542 62.300 -0.441 0.000 1.051 210 V CB 0.103 31.406 31.823 -0.867 0.000 0.828 210 V HN 0.849 nan 8.190 nan 0.000 0.441 211 G N -0.245 108.431 108.800 -0.207 0.000 2.704 211 G HA2 0.720 4.679 3.960 -0.001 0.000 0.293 211 G HA3 0.720 4.679 3.960 -0.001 0.000 0.293 211 G C -1.662 173.251 174.900 0.022 0.000 1.421 211 G CA -0.494 44.546 45.100 -0.100 0.000 0.870 211 G HN 0.015 nan 8.290 nan 0.000 0.492 212 I N 1.158 121.814 120.570 0.144 0.000 2.447 212 I HA 0.227 4.396 4.170 -0.001 0.000 0.287 212 I C 0.111 176.338 176.117 0.183 0.000 1.023 212 I CA -1.059 60.327 61.300 0.143 0.000 1.083 212 I CB 2.260 40.311 38.000 0.085 0.000 1.245 212 I HN 0.184 nan 8.210 nan 0.000 0.434 213 V N 5.193 125.197 119.914 0.149 0.000 2.555 213 V HA -0.092 4.027 4.120 -0.001 0.000 0.299 213 V C 0.963 177.019 176.094 -0.063 0.000 1.012 213 V CA 0.839 63.068 62.300 -0.119 0.000 1.180 213 V CB 0.553 32.334 31.823 -0.070 0.000 0.887 213 V HN 0.975 nan 8.190 nan 0.000 0.476 214 S N 5.052 120.622 115.700 -0.217 0.000 3.066 214 S HA 0.344 4.813 4.470 -0.001 0.000 0.235 214 S C 0.033 174.626 174.600 -0.011 0.000 0.995 214 S CA 0.108 58.316 58.200 0.014 0.000 0.835 214 S CB 0.507 63.718 63.200 0.019 0.000 0.814 214 S HN 0.899 nan 8.310 nan 0.000 0.594 215 W N -0.667 120.433 121.300 -0.332 0.000 2.937 215 W HA 0.601 5.260 4.660 -0.001 0.000 0.360 215 W C -0.299 175.990 176.519 -0.384 0.000 1.215 215 W CA -0.469 56.666 57.345 -0.349 0.000 1.183 215 W CB 0.199 29.438 29.460 -0.368 0.000 1.458 215 W HN 0.524 nan 8.180 nan 0.000 0.574 216 G N 0.152 108.972 108.800 0.032 0.000 2.335 216 G HA2 0.336 4.295 3.960 -0.001 0.000 0.291 216 G HA3 0.336 4.295 3.960 -0.001 0.000 0.291 216 G C -1.175 173.807 174.900 0.137 0.000 1.261 216 G CA -0.264 44.776 45.100 -0.100 0.000 0.871 216 G HN 0.853 nan 8.290 nan 0.000 0.491 217 S N -0.236 115.640 115.700 0.293 0.000 2.593 217 S HA 0.235 4.705 4.470 -0.001 0.000 0.300 217 S C 1.958 176.681 174.600 0.204 0.000 1.267 217 S CA 0.953 59.361 58.200 0.347 0.000 1.065 217 S CB 0.460 63.828 63.200 0.279 0.000 0.807 217 S HN 1.927 nan 8.310 nan 0.000 0.499 218 S N 2.851 118.681 115.700 0.217 0.000 2.507 218 S HA -0.076 4.393 4.470 -0.001 0.000 0.235 218 S C 1.340 176.092 174.600 0.253 0.000 0.988 218 S CA 1.062 59.373 58.200 0.185 0.000 0.944 218 S CB -0.632 62.674 63.200 0.177 0.000 0.762 218 S HN 0.963 nan 8.310 nan 0.000 0.526 219 T N -3.055 111.652 114.554 0.255 0.000 3.129 219 T HA 0.286 4.636 4.350 -0.001 0.000 0.267 219 T C 0.615 175.442 174.700 0.212 0.000 1.018 219 T CA 0.168 62.487 62.100 0.365 0.000 0.903 219 T CB -1.230 67.802 68.868 0.274 0.000 1.067 219 T HN 0.470 nan 8.240 nan 0.000 0.549 220 c N 2.093 120.749 118.600 0.093 0.000 4.235 220 c HA -0.149 4.420 4.570 -0.001 0.000 0.301 220 c C 1.064 175.193 174.090 0.065 0.000 1.409 220 c CA 0.308 56.657 56.329 0.033 0.000 2.024 220 c CB -3.378 39.093 42.510 -0.065 0.000 1.286 220 c HN 0.912 nan 8.230 nan 0.000 0.746 221 S N 0.900 116.657 115.700 0.095 0.000 2.552 221 S HA 0.286 4.756 4.470 -0.001 0.000 0.289 221 S C 1.420 176.048 174.600 0.047 0.000 1.304 221 S CA 0.748 58.994 58.200 0.077 0.000 1.063 221 S CB 0.762 64.010 63.200 0.079 0.000 0.848 221 S HN 1.014 nan 8.310 nan 0.000 0.499 222 T N 0.944 115.521 114.554 0.037 0.000 3.169 222 T HA 0.101 4.450 4.350 -0.001 0.000 0.250 222 T C 1.174 175.882 174.700 0.012 0.000 1.111 222 T CA 0.422 62.535 62.100 0.022 0.000 1.010 222 T CB -0.337 68.545 68.868 0.023 0.000 0.984 222 T HN 0.621 nan 8.240 nan 0.000 0.537 223 S N -0.398 115.311 115.700 0.014 0.000 2.559 223 S HA 0.249 4.718 4.470 -0.001 0.000 0.226 223 S C 0.409 174.985 174.600 -0.041 0.000 1.000 223 S CA -0.574 57.634 58.200 0.013 0.000 0.948 223 S CB 0.122 63.347 63.200 0.041 0.000 0.870 223 S HN 0.358 nan 8.310 nan 0.000 0.497 224 T N 5.357 119.864 114.554 -0.079 0.000 2.807 224 T HA 0.521 4.870 4.350 -0.001 0.000 0.279 224 T C -2.973 171.623 174.700 -0.174 0.000 0.993 224 T CA -1.567 60.406 62.100 -0.210 0.000 0.970 224 T CB 1.884 70.719 68.868 -0.056 0.000 0.950 224 T HN 0.112 nan 8.240 nan 0.000 0.441 225 P HA 0.240 nan 4.420 nan 0.000 0.271 225 P C 0.185 177.509 177.300 0.040 0.000 1.216 225 P CA -0.196 62.828 63.100 -0.126 0.000 0.776 225 P CB 0.623 32.197 31.700 -0.209 0.000 0.881 226 G N 1.562 110.360 108.800 -0.003 0.000 2.507 226 G HA2 0.463 4.422 3.960 -0.001 0.000 0.271 226 G HA3 0.463 4.422 3.960 -0.001 0.000 0.271 226 G C -0.748 173.956 174.900 -0.326 0.000 1.189 226 G CA -0.488 44.507 45.100 -0.175 0.000 0.859 226 G HN 0.372 nan 8.290 nan 0.000 0.542 227 V N 1.066 120.487 119.914 -0.822 0.000 2.459 227 V HA 0.512 4.631 4.120 -0.001 0.000 0.295 227 V C -1.055 174.527 176.094 -0.852 0.000 1.029 227 V CA -0.610 61.128 62.300 -0.937 0.000 0.874 227 V CB 0.891 31.488 31.823 -2.044 0.000 0.985 227 V HN 0.617 nan 8.190 nan 0.000 0.438 228 Y N 1.433 121.513 120.300 -0.366 0.000 2.545 228 Y HA 0.751 5.300 4.550 -0.001 0.000 0.348 228 Y C 0.424 176.253 175.900 -0.119 0.000 1.002 228 Y CA -1.168 56.813 58.100 -0.199 0.000 1.039 228 Y CB 1.733 40.103 38.460 -0.150 0.000 1.271 228 Y HN 0.705 nan 8.280 nan 0.000 0.467 229 A N 2.178 125.062 122.820 0.107 0.000 2.454 229 A HA 0.342 4.662 4.320 -0.001 0.000 0.260 229 A C 0.279 177.902 177.584 0.066 0.000 1.106 229 A CA -0.562 51.526 52.037 0.086 0.000 0.780 229 A CB -0.021 19.031 19.000 0.087 0.000 1.044 229 A HN 0.787 nan 8.150 nan 0.000 0.498 230 R N 3.568 124.098 120.500 0.050 0.000 2.309 230 R HA 0.230 4.569 4.340 -0.001 0.000 0.331 230 R C 0.423 176.740 176.300 0.030 0.000 1.116 230 R CA -0.283 55.833 56.100 0.027 0.000 0.970 230 R CB 0.082 30.405 30.300 0.038 0.000 1.024 230 R HN 0.569 nan 8.270 nan 0.000 0.472 231 V N 3.279 123.196 119.914 0.005 0.000 2.469 231 V HA -0.289 3.830 4.120 -0.001 0.000 0.251 231 V C 2.335 178.457 176.094 0.046 0.000 1.064 231 V CA 2.410 64.722 62.300 0.020 0.000 1.066 231 V CB -0.692 31.118 31.823 -0.022 0.000 0.667 231 V HN 0.923 nan 8.190 nan 0.000 0.461 232 T N -0.973 113.614 114.554 0.056 0.000 2.881 232 T HA -0.106 4.243 4.350 -0.001 0.000 0.270 232 T C 1.708 176.453 174.700 0.076 0.000 1.068 232 T CA 1.339 63.492 62.100 0.088 0.000 1.131 232 T CB -0.384 68.563 68.868 0.132 0.000 0.871 232 T HN 0.507 nan 8.240 nan 0.000 0.479 233 A N 0.379 123.240 122.820 0.069 0.000 2.238 233 A HA 0.535 4.854 4.320 -0.001 0.000 0.208 233 A C 1.924 179.553 177.584 0.075 0.000 1.177 233 A CA 0.192 52.268 52.037 0.065 0.000 0.804 233 A CB -0.409 18.625 19.000 0.056 0.000 0.823 233 A HN 0.570 nan 8.150 nan 0.000 0.482 234 L N -1.021 120.256 121.223 0.091 0.000 2.920 234 L HA 0.066 4.406 4.340 -0.001 0.000 0.257 234 L C 1.788 178.774 176.870 0.194 0.000 1.150 234 L CA 0.080 55.004 54.840 0.139 0.000 0.959 234 L CB 0.440 42.570 42.059 0.118 0.000 1.321 234 L HN 0.183 nan 8.230 nan 0.000 0.555 235 V N -1.524 118.462 119.914 0.120 0.000 2.392 235 V HA -0.229 3.890 4.120 -0.001 0.000 0.249 235 V C 2.171 178.300 176.094 0.060 0.000 1.059 235 V CA 1.827 64.174 62.300 0.079 0.000 1.051 235 V CB -0.852 30.997 31.823 0.043 0.000 0.658 235 V HN 0.458 nan 8.190 nan 0.000 0.455 236 N N -0.305 118.443 118.700 0.079 0.000 2.104 236 N HA -0.225 4.514 4.740 -0.001 0.000 0.190 236 N C 1.425 176.971 175.510 0.060 0.000 1.024 236 N CA 2.072 55.154 53.050 0.052 0.000 0.853 236 N CB -0.624 37.904 38.487 0.067 0.000 1.008 236 N HN 0.799 nan 8.380 nan 0.000 0.424 237 W N 1.991 123.273 121.300 -0.030 0.000 2.358 237 W HA -0.120 4.540 4.660 -0.001 0.000 0.303 237 W C 1.916 178.387 176.519 -0.079 0.000 1.208 237 W CA 0.970 58.294 57.345 -0.034 0.000 1.274 237 W CB -0.419 29.039 29.460 -0.003 0.000 1.138 237 W HN -0.213 nan 8.180 nan 0.000 0.515 238 V N 1.274 121.099 119.914 -0.149 0.000 2.295 238 V HA -0.354 3.765 4.120 -0.001 0.000 0.246 238 V C 2.637 178.428 176.094 -0.506 0.000 1.049 238 V CA 2.237 64.271 62.300 -0.443 0.000 1.024 238 V CB -1.098 30.631 31.823 -0.156 0.000 0.648 238 V HN 0.202 nan 8.190 nan 0.000 0.447 239 Q N -0.014 119.604 119.800 -0.303 0.000 2.061 239 Q HA -0.256 4.083 4.340 -0.001 0.000 0.204 239 Q C 2.274 178.084 176.000 -0.318 0.000 0.984 239 Q CA 1.915 57.552 55.803 -0.277 0.000 0.846 239 Q CB -0.517 28.127 28.738 -0.156 0.000 0.902 239 Q HN 0.744 nan 8.270 nan 0.000 0.421 240 Q N -0.185 119.435 119.800 -0.299 0.000 2.050 240 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 240 Q C 2.144 177.913 176.000 -0.386 0.000 0.980 240 Q CA 1.766 57.408 55.803 -0.269 0.000 0.840 240 Q CB -0.322 28.302 28.738 -0.190 0.000 0.898 240 Q HN 0.376 nan 8.270 nan 0.000 0.424 241 T N 1.899 116.075 114.554 -0.629 0.000 2.684 241 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 241 T C 1.939 176.190 174.700 -0.748 0.000 1.036 241 T CA 0.985 62.630 62.100 -0.759 0.000 1.148 241 T CB -0.238 67.930 68.868 -1.166 0.000 0.863 241 T HN 0.166 nan 8.240 nan 0.000 0.436 242 L N 0.777 121.509 121.223 -0.818 0.000 2.046 242 L HA -0.056 4.283 4.340 -0.001 0.000 0.208 242 L C 3.089 179.717 176.870 -0.403 0.000 1.077 242 L CA 1.243 55.597 54.840 -0.810 0.000 0.747 242 L CB -0.755 40.839 42.059 -0.775 0.000 0.896 242 L HN 0.256 nan 8.230 nan 0.000 0.432 243 A N -0.109 122.524 122.820 -0.312 0.000 2.070 243 A HA -0.050 4.269 4.320 -0.001 0.000 0.220 243 A C 2.156 179.663 177.584 -0.128 0.000 1.159 243 A CA 1.608 53.537 52.037 -0.180 0.000 0.656 243 A CB -0.436 18.472 19.000 -0.153 0.000 0.800 243 A HN 0.413 nan 8.150 nan 0.000 0.453 244 A N -1.213 121.515 122.820 -0.154 0.000 2.387 244 A HA 0.362 4.681 4.320 -0.001 0.000 0.234 244 A C 0.484 178.054 177.584 -0.023 0.000 1.253 244 A CA -0.285 51.706 52.037 -0.077 0.000 0.894 244 A CB 0.011 18.967 19.000 -0.073 0.000 0.963 244 A HN 0.464 nan 8.150 nan 0.000 0.508 245 N N 0.000 118.689 118.700 -0.019 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.123 53.050 0.121 0.000 0.885 245 N CB 0.000 38.601 38.487 0.190 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667