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 1mb2_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKTIFSGIQP SGVITIGNYI GALRQFVELQ HEYNCYFCIV DQHAITVWQD DATA SEQUENCE PHELRQNIRR LAALYLAVGI DPTQATLFIQ SEVPAHAQAA WMLQCIVYIG DATA SEQUENCE ELERMTQFKE KSAGKEAVSA GLLTYPPLMA ADILLYNTDI VPVGEDQKQH DATA SEQUENCE IELTRDLAER FNKRYGELFT IPEARIPKVG ARIMSLVDPT KKMSKSDPNP DATA SEQUENCE KAYITLLDDA KTIEKKIKSA VTDSEGTIRY DKEAKPGISN LLNIYSTLSG DATA SEQUENCE QSIEELERQY EGKGYGVFKA DLAQVVIETL RPIQERYHHW MESEELDRVL DATA SEQUENCE DEGAEKANRV ASEMVRKMEQ AMGLGR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.370 176.300 0.117 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 K N 0.715 121.224 120.400 0.181 0.000 2.258 2 K HA 0.560 4.886 4.320 0.010 0.000 0.264 2 K C -0.853 175.899 176.600 0.254 0.000 1.007 2 K CA -0.087 56.343 56.287 0.238 0.000 0.941 2 K CB 0.804 33.503 32.500 0.331 0.000 0.966 2 K HN 0.558 nan 8.250 nan 0.000 0.480 3 T N 2.391 117.060 114.554 0.192 0.000 2.867 3 T HA 0.471 4.827 4.350 0.010 0.000 0.282 3 T C 0.031 174.801 174.700 0.116 0.000 1.000 3 T CA -0.575 61.634 62.100 0.182 0.000 1.042 3 T CB 0.729 69.760 68.868 0.272 0.000 0.973 3 T HN 0.323 nan 8.240 nan 0.000 0.465 4 I N 2.603 123.200 120.570 0.045 0.000 2.436 4 I HA 0.469 4.645 4.170 0.010 0.000 0.289 4 I C -1.175 174.911 176.117 -0.051 0.000 1.010 4 I CA -0.828 60.440 61.300 -0.053 0.000 1.098 4 I CB 1.623 39.501 38.000 -0.204 0.000 1.266 4 I HN 0.538 nan 8.210 nan 0.000 0.434 5 F N 5.470 125.367 119.950 -0.089 0.000 2.482 5 F HA 0.576 5.108 4.527 0.008 0.000 0.331 5 F C -0.122 175.582 175.800 -0.161 0.000 1.115 5 F CA -0.253 57.684 58.000 -0.105 0.000 0.955 5 F CB 1.742 40.739 39.000 -0.005 0.000 1.136 5 F HN 0.299 nan 8.300 nan 0.000 0.452 6 S N 3.881 119.105 115.700 -0.793 0.000 2.733 6 S HA 0.675 5.151 4.470 0.010 0.000 0.294 6 S C -0.555 173.775 174.600 -0.448 0.000 1.149 6 S CA -0.415 57.534 58.200 -0.419 0.000 1.034 6 S CB 0.773 63.726 63.200 -0.412 0.000 1.015 6 S HN 1.056 nan 8.310 nan 0.000 0.486 7 G N 4.199 112.941 108.800 -0.098 0.000 2.332 7 G HA2 0.590 4.556 3.960 0.010 0.000 0.310 7 G HA3 0.590 4.556 3.960 0.010 0.000 0.310 7 G C -0.575 174.284 174.900 -0.069 0.000 1.123 7 G CA -0.509 44.561 45.100 -0.050 0.000 0.873 7 G HN 0.665 nan 8.290 nan 0.000 0.460 8 I N 1.854 122.340 120.570 -0.140 0.000 2.389 8 I HA 0.266 4.442 4.170 0.010 0.000 0.288 8 I C -0.035 176.024 176.117 -0.096 0.000 0.999 8 I CA -1.068 60.162 61.300 -0.117 0.000 1.129 8 I CB 1.434 39.285 38.000 -0.249 0.000 1.288 8 I HN 0.332 nan 8.210 nan 0.000 0.444 9 Q N 6.961 126.731 119.800 -0.050 0.000 2.313 9 Q HA 0.229 4.575 4.340 0.010 0.000 0.266 9 Q C -2.146 173.823 176.000 -0.053 0.000 0.989 9 Q CA -1.307 54.470 55.803 -0.044 0.000 0.890 9 Q CB 0.928 29.645 28.738 -0.036 0.000 1.200 9 Q HN 0.355 nan 8.270 nan 0.000 0.396 10 P HA 0.101 nan 4.420 nan 0.000 0.276 10 P C -0.443 176.835 177.300 -0.035 0.000 1.264 10 P CA 0.089 63.156 63.100 -0.056 0.000 0.769 10 P CB 0.953 32.616 31.700 -0.062 0.000 0.840 11 S N 1.695 117.378 115.700 -0.029 0.000 2.617 11 S HA 0.275 4.750 4.470 0.010 0.000 0.278 11 S C 1.407 175.996 174.600 -0.018 0.000 1.082 11 S CA 0.393 58.579 58.200 -0.023 0.000 1.228 11 S CB 0.119 63.300 63.200 -0.031 0.000 1.130 11 S HN 0.645 nan 8.310 nan 0.000 0.621 12 G N 1.725 110.517 108.800 -0.013 0.000 2.180 12 G HA2 -0.243 3.723 3.960 0.010 0.000 0.263 12 G HA3 -0.243 3.723 3.960 0.010 0.000 0.263 12 G C 0.174 175.054 174.900 -0.035 0.000 0.989 12 G CA 0.685 45.781 45.100 -0.007 0.000 0.692 12 G HN 1.152 nan 8.290 nan 0.000 0.526 13 V N 1.795 121.683 119.914 -0.043 0.000 2.467 13 V HA 0.605 4.731 4.120 0.010 0.000 0.260 13 V C 0.210 176.255 176.094 -0.083 0.000 0.963 13 V CA -0.665 61.594 62.300 -0.069 0.000 0.856 13 V CB 0.252 32.031 31.823 -0.073 0.000 1.087 13 V HN 0.761 nan 8.190 nan 0.000 0.467 14 I N 3.342 123.877 120.570 -0.058 0.000 2.396 14 I HA 0.726 4.901 4.170 0.010 0.000 0.292 14 I C 0.619 176.711 176.117 -0.042 0.000 0.999 14 I CA -0.070 61.206 61.300 -0.039 0.000 1.310 14 I CB 1.742 39.748 38.000 0.011 0.000 1.404 14 I HN 0.563 nan 8.210 nan 0.000 0.496 15 T N 2.178 116.709 114.554 -0.037 0.000 2.882 15 T HA 0.244 4.600 4.350 0.010 0.000 0.287 15 T C 0.921 175.655 174.700 0.056 0.000 1.014 15 T CA -0.573 61.531 62.100 0.008 0.000 1.049 15 T CB 1.638 70.511 68.868 0.008 0.000 1.001 15 T HN 0.658 nan 8.240 nan 0.000 0.525 16 I N 1.928 122.538 120.570 0.067 0.000 2.657 16 I HA 0.054 4.230 4.170 0.010 0.000 0.261 16 I C 2.179 178.377 176.117 0.136 0.000 1.212 16 I CA 1.459 62.816 61.300 0.096 0.000 1.453 16 I CB -0.906 37.126 38.000 0.053 0.000 1.092 16 I HN 0.954 nan 8.210 nan 0.000 0.452 17 G N -0.436 108.419 108.800 0.091 0.000 2.396 17 G HA2 -0.214 3.752 3.960 0.010 0.000 0.214 17 G HA3 -0.214 3.752 3.960 0.010 0.000 0.214 17 G C 1.490 176.421 174.900 0.053 0.000 1.166 17 G CA 0.743 45.883 45.100 0.067 0.000 0.793 17 G HN 0.462 nan 8.290 nan 0.000 0.533 18 N N -0.584 118.149 118.700 0.055 0.000 2.084 18 N HA -0.170 4.576 4.740 0.010 0.000 0.190 18 N C 1.928 177.462 175.510 0.040 0.000 1.030 18 N CA 1.273 54.349 53.050 0.044 0.000 0.849 18 N CB -0.317 38.199 38.487 0.047 0.000 1.012 18 N HN 0.369 nan 8.380 nan 0.000 0.423 19 Y N 1.873 122.146 120.300 -0.045 0.000 2.081 19 Y HA -0.218 4.340 4.550 0.014 0.000 0.280 19 Y C 1.964 177.830 175.900 -0.056 0.000 1.163 19 Y CA 1.516 59.577 58.100 -0.065 0.000 1.135 19 Y CB -0.421 37.999 38.460 -0.067 0.000 0.970 19 Y HN 0.038 nan 8.280 nan 0.000 0.498 20 I N -0.245 120.264 120.570 -0.102 0.000 2.179 20 I HA -0.261 3.915 4.170 0.010 0.000 0.242 20 I C 2.648 178.654 176.117 -0.184 0.000 1.088 20 I CA 1.502 62.697 61.300 -0.175 0.000 1.357 20 I CB -1.026 36.975 38.000 0.001 0.000 1.051 20 I HN 0.406 nan 8.210 nan 0.000 0.409 21 G N -0.151 108.583 108.800 -0.109 0.000 2.408 21 G HA2 -0.024 3.942 3.960 0.010 0.000 0.217 21 G HA3 -0.024 3.942 3.960 0.010 0.000 0.217 21 G C 1.483 176.289 174.900 -0.156 0.000 1.150 21 G CA 1.012 46.051 45.100 -0.102 0.000 0.776 21 G HN 0.518 nan 8.290 nan 0.000 0.542 22 A N -0.577 122.142 122.820 -0.168 0.000 1.948 22 A HA 0.487 4.813 4.320 0.010 0.000 0.197 22 A C 2.047 179.439 177.584 -0.320 0.000 1.911 22 A CA 0.223 52.119 52.037 -0.235 0.000 1.011 22 A CB -0.457 18.555 19.000 0.021 0.000 1.119 22 A HN 0.069 nan 8.150 nan 0.000 0.621 23 L N 0.801 121.972 121.223 -0.087 0.000 2.030 23 L HA -0.274 4.071 4.340 0.010 0.000 0.222 23 L C 2.568 179.307 176.870 -0.220 0.000 1.082 23 L CA 2.684 57.488 54.840 -0.061 0.000 0.785 23 L CB -1.250 40.722 42.059 -0.145 0.000 0.895 23 L HN 0.615 nan 8.230 nan 0.000 0.439 24 R N -0.340 119.846 120.500 -0.523 0.000 2.094 24 R HA -0.251 4.095 4.340 0.010 0.000 0.239 24 R C 2.344 178.484 176.300 -0.267 0.000 1.137 24 R CA 2.074 57.869 56.100 -0.508 0.000 0.943 24 R CB -0.298 29.575 30.300 -0.713 0.000 0.850 24 R HN 0.416 nan 8.270 nan 0.000 0.433 25 Q N -0.949 118.651 119.800 -0.334 0.000 2.248 25 Q HA -0.188 4.157 4.340 0.010 0.000 0.208 25 Q C 1.495 177.372 176.000 -0.205 0.000 0.984 25 Q CA 1.751 57.373 55.803 -0.302 0.000 0.875 25 Q CB -0.039 28.439 28.738 -0.433 0.000 0.910 25 Q HN 0.332 nan 8.270 nan 0.000 0.433 26 F N -1.213 118.730 119.950 -0.011 0.000 2.259 26 F HA -0.107 4.428 4.527 0.014 0.000 0.298 26 F C 2.095 177.924 175.800 0.049 0.000 1.088 26 F CA 0.477 58.513 58.000 0.060 0.000 1.358 26 F CB -0.592 38.458 39.000 0.084 0.000 1.040 26 F HN -0.086 nan 8.300 nan 0.000 0.505 27 V N -0.028 119.984 119.914 0.164 0.000 2.546 27 V HA -0.285 3.841 4.120 0.010 0.000 0.254 27 V C 2.054 178.276 176.094 0.213 0.000 1.076 27 V CA 1.928 64.309 62.300 0.135 0.000 1.087 27 V CB -0.634 31.240 31.823 0.085 0.000 0.674 27 V HN 0.378 nan 8.190 nan 0.000 0.470 28 E N -0.132 120.177 120.200 0.180 0.000 2.038 28 E HA 0.005 4.361 4.350 0.010 0.000 0.190 28 E C 2.244 179.011 176.600 0.279 0.000 0.967 28 E CA 0.637 57.158 56.400 0.200 0.000 0.816 28 E CB -0.193 29.565 29.700 0.097 0.000 0.784 28 E HN 0.409 nan 8.360 nan 0.000 0.456 29 L N 1.928 123.306 121.223 0.259 0.000 2.197 29 L HA -0.270 4.076 4.340 0.010 0.000 0.215 29 L C 2.777 179.868 176.870 0.367 0.000 1.095 29 L CA 1.448 56.505 54.840 0.362 0.000 0.764 29 L CB -0.862 41.468 42.059 0.452 0.000 0.897 29 L HN 0.315 nan 8.230 nan 0.000 0.436 30 Q N -0.494 119.476 119.800 0.284 0.000 2.515 30 Q HA -0.226 4.120 4.340 0.010 0.000 0.215 30 Q C 1.348 177.298 176.000 -0.082 0.000 0.983 30 Q CA 1.652 57.524 55.803 0.114 0.000 0.905 30 Q CB -0.270 28.483 28.738 0.025 0.000 0.961 30 Q HN 0.567 nan 8.270 nan 0.000 0.503 31 H N -0.523 118.618 119.070 0.119 0.000 2.595 31 H HA 0.139 4.699 4.556 0.008 0.000 0.265 31 H C 1.544 176.888 175.328 0.027 0.000 0.953 31 H CA 0.844 56.930 56.048 0.063 0.000 1.197 31 H CB 0.617 30.407 29.762 0.046 0.000 1.438 31 H HN 0.275 nan 8.280 nan 0.000 0.531 32 E N 0.181 120.439 120.200 0.097 0.000 2.152 32 E HA -0.008 4.348 4.350 0.010 0.000 0.195 32 E C -0.243 176.305 176.600 -0.087 0.000 0.934 32 E CA 0.284 56.645 56.400 -0.066 0.000 0.869 32 E CB 0.245 29.803 29.700 -0.237 0.000 0.842 32 E HN 0.339 nan 8.360 nan 0.000 0.472 33 Y N 1.229 121.564 120.300 0.059 0.000 2.298 33 Y HA 0.207 4.757 4.550 -0.000 0.000 0.329 33 Y C 0.981 176.874 175.900 -0.012 0.000 1.293 33 Y CA -0.250 57.872 58.100 0.038 0.000 1.388 33 Y CB 0.435 38.931 38.460 0.060 0.000 1.309 33 Y HN -0.076 nan 8.280 nan 0.000 0.544 34 N N 1.044 119.836 118.700 0.154 0.000 2.414 34 N HA 0.313 5.058 4.740 0.010 0.000 0.256 34 N C -1.766 173.654 175.510 -0.150 0.000 1.029 34 N CA -0.283 52.747 53.050 -0.034 0.000 0.948 34 N CB 0.386 38.863 38.487 -0.017 0.000 1.102 34 N HN 0.487 nan 8.380 nan 0.000 0.496 35 C N 3.566 122.688 119.300 -0.298 0.000 2.417 35 C HA 0.480 4.945 4.460 0.010 0.000 0.324 35 C C -0.893 173.638 174.990 -0.765 0.000 1.240 35 C CA -0.689 58.038 59.018 -0.485 0.000 1.632 35 C CB -0.193 27.329 27.740 -0.364 0.000 2.241 35 C HN 0.624 nan 8.230 nan 0.000 0.499 36 Y N 1.061 120.926 120.300 -0.725 0.000 2.341 36 Y HA 0.590 5.146 4.550 0.009 0.000 0.338 36 Y C -0.328 174.835 175.900 -1.228 0.000 0.965 36 Y CA -0.651 57.056 58.100 -0.654 0.000 1.108 36 Y CB 0.940 39.102 38.460 -0.496 0.000 1.180 36 Y HN 0.566 nan 8.280 nan 0.000 0.458 37 F N 2.591 122.327 119.950 -0.357 0.000 2.366 37 F HA 0.394 4.926 4.527 0.007 0.000 0.366 37 F C -0.271 175.073 175.800 -0.759 0.000 1.096 37 F CA -0.778 56.886 58.000 -0.560 0.000 1.060 37 F CB 0.992 39.731 39.000 -0.434 0.000 1.282 37 F HN 0.395 nan 8.300 nan 0.000 0.450 38 C N 6.313 125.095 119.300 -0.863 0.000 2.273 38 C HA 0.544 5.010 4.460 0.010 0.000 0.328 38 C C 0.562 175.208 174.990 -0.573 0.000 1.275 38 C CA -0.807 57.612 59.018 -0.999 0.000 1.704 38 C CB -0.768 26.457 27.740 -0.858 0.000 2.326 38 C HN 0.712 nan 8.230 nan 0.000 0.517 39 I N 7.857 128.116 120.570 -0.520 0.000 2.270 39 I HA 0.043 4.218 4.170 0.010 0.000 0.300 39 I C 1.011 176.985 176.117 -0.238 0.000 1.186 39 I CA -0.001 61.100 61.300 -0.331 0.000 1.431 39 I CB 0.210 38.040 38.000 -0.283 0.000 1.485 39 I HN 0.655 nan 8.210 nan 0.000 0.650 40 V N 2.523 122.339 119.914 -0.163 0.000 2.107 40 V HA -0.082 4.044 4.120 0.010 0.000 0.229 40 V C 1.360 177.433 176.094 -0.035 0.000 1.545 40 V CA 0.092 62.357 62.300 -0.058 0.000 1.546 40 V CB -0.974 30.930 31.823 0.135 0.000 1.542 40 V HN 0.743 nan 8.190 nan 0.000 0.492 41 D N 1.634 121.986 120.400 -0.080 0.000 2.264 41 D HA -0.212 4.433 4.640 0.010 0.000 0.208 41 D C 1.651 177.923 176.300 -0.048 0.000 0.966 41 D CA 1.198 55.163 54.000 -0.059 0.000 0.864 41 D CB 0.051 40.810 40.800 -0.070 0.000 0.933 41 D HN 0.672 nan 8.370 nan 0.000 0.499 42 Q N -0.586 119.171 119.800 -0.072 0.000 2.123 42 Q HA -0.087 4.259 4.340 0.010 0.000 0.199 42 Q C 1.883 177.846 176.000 -0.063 0.000 0.966 42 Q CA 0.912 56.663 55.803 -0.087 0.000 0.845 42 Q CB -0.159 28.499 28.738 -0.132 0.000 0.907 42 Q HN 0.575 nan 8.270 nan 0.000 0.439 43 H N -0.239 118.819 119.070 -0.020 0.000 2.357 43 H HA -0.014 4.548 4.556 0.010 0.000 0.301 43 H C 1.948 177.238 175.328 -0.063 0.000 1.082 43 H CA 0.886 56.921 56.048 -0.022 0.000 1.342 43 H CB 0.153 29.910 29.762 -0.008 0.000 1.389 43 H HN 0.277 nan 8.280 nan 0.000 0.511 44 A N 0.353 123.213 122.820 0.066 0.000 2.186 44 A HA -0.128 4.198 4.320 0.010 0.000 0.219 44 A C 1.889 179.469 177.584 -0.007 0.000 1.159 44 A CA 1.062 53.102 52.037 0.007 0.000 0.680 44 A CB -0.366 18.628 19.000 -0.010 0.000 0.787 44 A HN 0.356 nan 8.150 nan 0.000 0.467 45 I N 0.123 120.689 120.570 -0.008 0.000 3.793 45 I HA -0.045 4.131 4.170 0.010 0.000 0.315 45 I C 2.074 178.180 176.117 -0.018 0.000 1.275 45 I CA 1.310 62.592 61.300 -0.030 0.000 1.214 45 I CB -0.046 37.926 38.000 -0.046 0.000 1.018 45 I HN 0.400 nan 8.210 nan 0.000 0.439 46 T N -2.092 112.466 114.554 0.007 0.000 3.113 46 T HA 0.081 4.437 4.350 0.010 0.000 0.263 46 T C 0.646 175.366 174.700 0.033 0.000 1.143 46 T CA 0.623 62.739 62.100 0.027 0.000 1.090 46 T CB -0.836 68.048 68.868 0.028 0.000 0.922 46 T HN 0.102 nan 8.240 nan 0.000 0.521 47 V N -4.290 115.641 119.914 0.027 0.000 3.001 47 V HA 0.692 4.817 4.120 0.010 0.000 0.314 47 V C -0.632 175.527 176.094 0.108 0.000 1.099 47 V CA -2.568 59.781 62.300 0.081 0.000 0.989 47 V CB 1.150 33.014 31.823 0.068 0.000 1.040 47 V HN 0.307 nan 8.190 nan 0.000 0.434 48 W N 1.986 123.288 121.300 0.004 0.000 2.409 48 W HA 0.343 5.008 4.660 0.009 0.000 0.338 48 W C 0.384 176.906 176.519 0.005 0.000 1.273 48 W CA 1.111 58.460 57.345 0.007 0.000 1.299 48 W CB 0.334 29.799 29.460 0.007 0.000 1.192 48 W HN 0.654 nan 8.180 nan 0.000 0.565 49 Q N 3.204 122.995 119.800 -0.015 0.000 2.421 49 Q HA 0.146 4.492 4.340 0.010 0.000 0.280 49 Q C -1.179 174.811 176.000 -0.016 0.000 1.085 49 Q CA -0.825 54.989 55.803 0.019 0.000 0.807 49 Q CB 2.208 30.915 28.738 -0.051 0.000 1.405 49 Q HN 0.482 nan 8.270 nan 0.000 0.419 50 D N 1.806 122.255 120.400 0.081 0.000 2.233 50 D HA 0.265 4.911 4.640 0.010 0.000 0.240 50 D C -1.848 174.478 176.300 0.044 0.000 1.074 50 D CA -1.791 52.264 54.000 0.091 0.000 0.838 50 D CB 2.041 42.939 40.800 0.163 0.000 1.124 50 D HN 0.032 nan 8.370 nan 0.000 0.475 51 P HA -0.193 nan 4.420 nan 0.000 0.215 51 P C 1.350 178.681 177.300 0.052 0.000 1.157 51 P CA 1.164 64.272 63.100 0.013 0.000 0.874 51 P CB -0.024 31.680 31.700 0.007 0.000 0.790 52 H N -0.033 119.039 119.070 0.004 0.000 2.293 52 H HA -0.132 4.430 4.556 0.010 0.000 0.300 52 H C 1.801 177.137 175.328 0.013 0.000 1.082 52 H CA 1.591 57.645 56.048 0.010 0.000 1.308 52 H CB -0.157 29.616 29.762 0.019 0.000 1.375 52 H HN -0.001 nan 8.280 nan 0.000 0.495 53 E N 0.826 121.090 120.200 0.106 0.000 2.033 53 E HA -0.176 4.180 4.350 0.010 0.000 0.199 53 E C 2.537 179.115 176.600 -0.037 0.000 1.011 53 E CA 0.937 57.359 56.400 0.037 0.000 0.815 53 E CB -0.772 28.984 29.700 0.092 0.000 0.755 53 E HN 0.367 nan 8.360 nan 0.000 0.451 54 L N 1.271 122.483 121.223 -0.018 0.000 2.042 54 L HA -0.199 4.146 4.340 0.010 0.000 0.210 54 L C 2.482 179.313 176.870 -0.065 0.000 1.076 54 L CA 1.849 56.667 54.840 -0.036 0.000 0.749 54 L CB -0.422 41.618 42.059 -0.032 0.000 0.893 54 L HN -0.043 nan 8.230 nan 0.000 0.432 55 R N -0.957 119.493 120.500 -0.084 0.000 2.081 55 R HA -0.190 4.156 4.340 0.010 0.000 0.235 55 R C 2.333 178.556 176.300 -0.129 0.000 1.131 55 R CA 1.597 57.637 56.100 -0.100 0.000 0.960 55 R CB -0.383 29.854 30.300 -0.105 0.000 0.856 55 R HN 0.448 nan 8.270 nan 0.000 0.436 56 Q N 0.138 119.826 119.800 -0.187 0.000 2.020 56 Q HA 0.003 4.348 4.340 0.010 0.000 0.198 56 Q C 1.532 177.482 176.000 -0.084 0.000 0.974 56 Q CA 1.807 57.507 55.803 -0.172 0.000 0.829 56 Q CB -0.240 28.350 28.738 -0.247 0.000 0.894 56 Q HN 0.347 nan 8.270 nan 0.000 0.433 57 N N -0.009 118.654 118.700 -0.062 0.000 2.348 57 N HA -0.137 4.609 4.740 0.010 0.000 0.185 57 N C 1.641 177.126 175.510 -0.043 0.000 1.019 57 N CA 0.979 54.010 53.050 -0.033 0.000 0.880 57 N CB -0.140 38.332 38.487 -0.026 0.000 0.965 57 N HN 0.346 nan 8.380 nan 0.000 0.437 58 I N 0.837 121.369 120.570 -0.062 0.000 2.252 58 I HA -0.193 3.983 4.170 0.010 0.000 0.245 58 I C 2.405 178.477 176.117 -0.075 0.000 1.102 58 I CA 0.856 62.109 61.300 -0.077 0.000 1.385 58 I CB -0.034 37.919 38.000 -0.079 0.000 1.064 58 I HN 0.068 nan 8.210 nan 0.000 0.414 59 R N 0.462 120.924 120.500 -0.064 0.000 2.061 59 R HA -0.089 4.257 4.340 0.010 0.000 0.230 59 R C 2.453 178.733 176.300 -0.034 0.000 1.140 59 R CA 1.154 57.218 56.100 -0.061 0.000 0.940 59 R CB -0.419 29.845 30.300 -0.061 0.000 0.839 59 R HN 0.275 nan 8.270 nan 0.000 0.429 60 R N 0.513 121.020 120.500 0.011 0.000 2.134 60 R HA -0.218 4.128 4.340 0.010 0.000 0.248 60 R C 2.293 178.685 176.300 0.154 0.000 1.143 60 R CA 1.633 57.814 56.100 0.135 0.000 0.957 60 R CB -0.561 29.817 30.300 0.129 0.000 0.867 60 R HN 0.132 nan 8.270 nan 0.000 0.441 61 L N 0.150 121.400 121.223 0.045 0.000 2.156 61 L HA 0.002 4.348 4.340 0.010 0.000 0.208 61 L C 2.216 179.084 176.870 -0.004 0.000 1.095 61 L CA 1.596 56.457 54.840 0.035 0.000 0.770 61 L CB -0.420 41.615 42.059 -0.040 0.000 0.914 61 L HN 0.121 nan 8.230 nan 0.000 0.439 62 A N -0.528 122.241 122.820 -0.084 0.000 1.873 62 A HA -0.071 4.255 4.320 0.010 0.000 0.215 62 A C 2.456 179.942 177.584 -0.163 0.000 1.186 62 A CA 1.638 53.580 52.037 -0.159 0.000 0.616 62 A CB -1.146 17.753 19.000 -0.168 0.000 0.823 62 A HN 0.493 nan 8.150 nan 0.000 0.442 63 A N -0.021 122.731 122.820 -0.113 0.000 1.849 63 A HA -0.178 4.148 4.320 0.010 0.000 0.217 63 A C 2.196 179.782 177.584 0.003 0.000 1.202 63 A CA 1.747 53.709 52.037 -0.124 0.000 0.629 63 A CB -0.963 17.980 19.000 -0.095 0.000 0.834 63 A HN 0.487 nan 8.150 nan 0.000 0.447 64 L N -2.272 119.076 121.223 0.209 0.000 1.997 64 L HA -0.299 4.047 4.340 0.010 0.000 0.216 64 L C 2.668 179.566 176.870 0.048 0.000 1.074 64 L CA 2.103 57.037 54.840 0.157 0.000 0.763 64 L CB -0.658 41.459 42.059 0.097 0.000 0.890 64 L HN 0.522 nan 8.230 nan 0.000 0.434 65 Y N -0.380 119.828 120.300 -0.153 0.000 2.224 65 Y HA -0.245 4.310 4.550 0.009 0.000 0.289 65 Y C 2.349 178.087 175.900 -0.270 0.000 1.146 65 Y CA 1.296 59.257 58.100 -0.231 0.000 1.182 65 Y CB -0.315 37.955 38.460 -0.318 0.000 0.983 65 Y HN 0.102 nan 8.280 nan 0.000 0.524 66 L N -1.507 119.581 121.223 -0.225 0.000 2.044 66 L HA -0.182 4.163 4.340 0.010 0.000 0.205 66 L C 2.685 179.486 176.870 -0.115 0.000 1.075 66 L CA 0.961 55.569 54.840 -0.387 0.000 0.747 66 L CB -0.915 40.455 42.059 -1.148 0.000 0.903 66 L HN 0.172 nan 8.230 nan 0.000 0.435 67 A N -0.044 122.760 122.820 -0.027 0.000 1.873 67 A HA -0.214 4.111 4.320 0.010 0.000 0.218 67 A C 2.278 179.926 177.584 0.107 0.000 1.193 67 A CA 2.190 54.340 52.037 0.189 0.000 0.629 67 A CB -1.080 18.060 19.000 0.234 0.000 0.826 67 A HN 0.206 nan 8.150 nan 0.000 0.447 68 V N -1.104 118.820 119.914 0.017 0.000 2.688 68 V HA 0.059 4.185 4.120 0.010 0.000 0.256 68 V C 1.735 177.857 176.094 0.047 0.000 1.084 68 V CA 1.739 64.055 62.300 0.027 0.000 1.103 68 V CB -0.850 30.954 31.823 -0.032 0.000 0.688 68 V HN 1.347 nan 8.190 nan 0.000 0.480 69 G N -0.439 108.374 108.800 0.021 0.000 2.157 69 G HA2 -0.117 3.849 3.960 0.010 0.000 0.114 69 G HA3 -0.117 3.849 3.960 0.010 0.000 0.114 69 G C -0.225 174.672 174.900 -0.005 0.000 1.041 69 G CA -0.591 44.538 45.100 0.048 0.000 0.714 69 G HN 0.222 nan 8.290 nan 0.000 0.492 70 I N 1.833 122.346 120.570 -0.095 0.000 2.396 70 I HA 0.259 4.435 4.170 0.010 0.000 0.289 70 I C 0.067 176.140 176.117 -0.074 0.000 1.056 70 I CA -0.717 60.490 61.300 -0.155 0.000 1.365 70 I CB 1.057 38.861 38.000 -0.326 0.000 1.407 70 I HN 0.193 nan 8.210 nan 0.000 0.509 71 D N 10.139 130.518 120.400 -0.035 0.000 2.365 71 D HA 0.204 4.850 4.640 0.010 0.000 0.237 71 D C -1.349 174.945 176.300 -0.010 0.000 1.190 71 D CA -1.921 52.085 54.000 0.010 0.000 0.867 71 D CB 1.240 42.058 40.800 0.030 0.000 1.050 71 D HN 0.265 nan 8.370 nan 0.000 0.491 72 P HA -0.172 nan 4.420 nan 0.000 0.223 72 P C 0.992 178.301 177.300 0.014 0.000 1.144 72 P CA 1.080 64.180 63.100 -0.001 0.000 0.783 72 P CB -0.023 31.672 31.700 -0.007 0.000 0.771 73 T N -4.870 109.701 114.554 0.027 0.000 3.067 73 T HA 0.018 4.374 4.350 0.010 0.000 0.257 73 T C 1.964 176.663 174.700 -0.002 0.000 1.105 73 T CA 0.480 62.594 62.100 0.024 0.000 1.104 73 T CB -0.200 68.695 68.868 0.046 0.000 0.925 73 T HN -0.033 nan 8.240 nan 0.000 0.498 74 Q N 1.518 121.301 119.800 -0.027 0.000 2.200 74 Q HA 0.551 4.897 4.340 0.010 0.000 0.197 74 Q C 0.804 176.755 176.000 -0.083 0.000 0.953 74 Q CA 0.831 56.589 55.803 -0.076 0.000 0.851 74 Q CB 0.127 28.749 28.738 -0.193 0.000 0.938 74 Q HN 0.705 nan 8.270 nan 0.000 0.488 75 A N -0.783 122.005 122.820 -0.054 0.000 2.346 75 A HA 0.746 5.072 4.320 0.010 0.000 0.313 75 A C -0.794 176.773 177.584 -0.029 0.000 1.140 75 A CA -0.524 51.491 52.037 -0.036 0.000 0.826 75 A CB 1.395 20.491 19.000 0.160 0.000 1.332 75 A HN 0.151 nan 8.150 nan 0.000 0.457 76 T N 1.209 115.712 114.554 -0.085 0.000 2.771 76 T HA 0.517 4.873 4.350 0.010 0.000 0.281 76 T C -0.880 173.951 174.700 0.218 0.000 0.982 76 T CA -0.058 62.055 62.100 0.022 0.000 0.978 76 T CB 0.797 69.633 68.868 -0.054 0.000 0.930 76 T HN 0.600 nan 8.240 nan 0.000 0.447 77 L N 5.801 127.160 121.223 0.226 0.000 2.372 77 L HA 0.747 5.093 4.340 0.010 0.000 0.273 77 L C -1.462 175.546 176.870 0.230 0.000 0.989 77 L CA -0.664 54.281 54.840 0.175 0.000 0.841 77 L CB 0.268 42.333 42.059 0.010 0.000 1.225 77 L HN 0.623 nan 8.230 nan 0.000 0.414 78 F N 3.284 123.195 119.950 -0.066 0.000 2.650 78 F HA 0.731 5.264 4.527 0.008 0.000 0.320 78 F C -0.800 174.951 175.800 -0.081 0.000 1.091 78 F CA -1.667 56.301 58.000 -0.053 0.000 0.962 78 F CB 0.692 39.691 39.000 -0.001 0.000 1.363 78 F HN 0.156 nan 8.300 nan 0.000 0.482 79 I N 1.821 122.409 120.570 0.030 0.000 2.532 79 I HA 0.194 4.369 4.170 0.010 0.000 0.292 79 I C 1.268 177.358 176.117 -0.044 0.000 1.014 79 I CA -0.386 60.859 61.300 -0.092 0.000 1.340 79 I CB 1.765 39.745 38.000 -0.033 0.000 1.422 79 I HN 0.862 nan 8.210 nan 0.000 0.528 80 Q N 2.907 122.604 119.800 -0.171 0.000 1.993 80 Q HA -0.193 4.152 4.340 0.010 0.000 0.202 80 Q C 2.112 178.084 176.000 -0.046 0.000 0.984 80 Q CA 2.448 58.138 55.803 -0.189 0.000 0.837 80 Q CB 0.048 28.632 28.738 -0.257 0.000 0.902 80 Q HN 0.890 nan 8.270 nan 0.000 0.423 81 S N 0.074 115.753 115.700 -0.034 0.000 2.440 81 S HA -0.185 4.290 4.470 0.010 0.000 0.240 81 S C 1.228 175.857 174.600 0.048 0.000 1.014 81 S CA 1.466 59.668 58.200 0.004 0.000 0.980 81 S CB -0.339 62.852 63.200 -0.015 0.000 0.775 81 S HN 0.439 nan 8.310 nan 0.000 0.499 82 E N 0.474 120.719 120.200 0.075 0.000 2.502 82 E HA 0.133 4.489 4.350 0.010 0.000 0.194 82 E C -0.646 176.030 176.600 0.127 0.000 1.062 82 E CA 0.111 56.565 56.400 0.091 0.000 0.867 82 E CB 0.276 30.030 29.700 0.091 0.000 0.888 82 E HN 0.366 nan 8.360 nan 0.000 0.510 83 V N 1.980 122.007 119.914 0.189 0.000 2.327 83 V HA 0.107 4.233 4.120 0.010 0.000 0.272 83 V C -1.981 174.247 176.094 0.223 0.000 1.019 83 V CA -1.229 61.208 62.300 0.229 0.000 0.814 83 V CB 1.399 33.459 31.823 0.397 0.000 1.040 83 V HN -0.048 nan 8.190 nan 0.000 0.440 84 P HA -0.201 nan 4.420 nan 0.000 0.218 84 P C 1.653 178.977 177.300 0.041 0.000 1.146 84 P CA 1.617 64.756 63.100 0.066 0.000 0.813 84 P CB 0.322 32.038 31.700 0.027 0.000 0.778 85 A N -1.416 121.404 122.820 -0.001 0.000 2.131 85 A HA -0.252 4.073 4.320 0.010 0.000 0.220 85 A C 1.771 179.251 177.584 -0.173 0.000 1.158 85 A CA 1.624 53.595 52.037 -0.109 0.000 0.665 85 A CB -1.479 17.402 19.000 -0.199 0.000 0.795 85 A HN 0.265 nan 8.150 nan 0.000 0.460 86 H N -0.578 118.481 119.070 -0.018 0.000 2.299 86 H HA 0.106 4.668 4.556 0.009 0.000 0.302 86 H C 2.527 177.837 175.328 -0.030 0.000 1.078 86 H CA 1.803 57.837 56.048 -0.025 0.000 1.323 86 H CB -0.161 29.614 29.762 0.022 0.000 1.381 86 H HN 0.495 nan 8.280 nan 0.000 0.498 87 A N 0.707 123.585 122.820 0.095 0.000 1.877 87 A HA -0.242 4.084 4.320 0.010 0.000 0.216 87 A C 2.160 179.784 177.584 0.067 0.000 1.186 87 A CA 1.766 53.841 52.037 0.062 0.000 0.620 87 A CB -0.564 18.462 19.000 0.043 0.000 0.822 87 A HN 0.480 nan 8.150 nan 0.000 0.443 88 Q N -0.707 119.115 119.800 0.036 0.000 2.096 88 Q HA -0.155 4.191 4.340 0.010 0.000 0.204 88 Q C 2.309 178.345 176.000 0.059 0.000 0.982 88 Q CA 1.656 57.486 55.803 0.046 0.000 0.850 88 Q CB -0.380 28.356 28.738 -0.002 0.000 0.901 88 Q HN 0.689 nan 8.270 nan 0.000 0.422 89 A N 0.442 123.250 122.820 -0.021 0.000 2.067 89 A HA 0.092 4.418 4.320 0.010 0.000 0.217 89 A C 2.158 179.720 177.584 -0.036 0.000 1.156 89 A CA 1.067 53.071 52.037 -0.055 0.000 0.683 89 A CB -0.397 18.508 19.000 -0.159 0.000 0.808 89 A HN 0.374 nan 8.150 nan 0.000 0.455 90 A N -0.841 121.982 122.820 0.004 0.000 1.898 90 A HA -0.142 4.183 4.320 0.010 0.000 0.216 90 A C 2.076 179.682 177.584 0.036 0.000 1.181 90 A CA 1.214 53.255 52.037 0.007 0.000 0.620 90 A CB -0.839 18.183 19.000 0.037 0.000 0.819 90 A HN 0.842 nan 8.150 nan 0.000 0.442 91 W N 0.266 121.542 121.300 -0.041 0.000 2.355 91 W HA -0.188 4.478 4.660 0.010 0.000 0.309 91 W C 2.017 178.528 176.519 -0.014 0.000 1.206 91 W CA 1.902 59.231 57.345 -0.026 0.000 1.284 91 W CB -0.302 29.145 29.460 -0.023 0.000 1.145 91 W HN 0.334 nan 8.180 nan 0.000 0.502 92 M N 0.377 119.944 119.600 -0.056 0.000 2.213 92 M HA -0.248 4.238 4.480 0.010 0.000 0.263 92 M C 2.139 178.358 176.300 -0.134 0.000 1.062 92 M CA 1.419 56.657 55.300 -0.104 0.000 1.105 92 M CB -0.484 32.146 32.600 0.051 0.000 1.385 92 M HN -0.018 nan 8.290 nan 0.000 0.417 93 L N -0.873 120.274 121.223 -0.127 0.000 2.179 93 L HA -0.155 4.191 4.340 0.010 0.000 0.208 93 L C 2.354 179.095 176.870 -0.215 0.000 1.096 93 L CA 0.966 55.733 54.840 -0.122 0.000 0.779 93 L CB -0.546 41.432 42.059 -0.135 0.000 0.922 93 L HN 0.356 nan 8.230 nan 0.000 0.443 94 Q N -0.842 118.774 119.800 -0.307 0.000 2.226 94 Q HA -0.211 4.135 4.340 0.010 0.000 0.204 94 Q C 2.321 178.077 176.000 -0.406 0.000 0.975 94 Q CA 1.387 56.972 55.803 -0.362 0.000 0.866 94 Q CB -0.149 28.317 28.738 -0.453 0.000 0.915 94 Q HN 0.574 nan 8.270 nan 0.000 0.440 95 C N 0.062 119.083 119.300 -0.465 0.000 2.481 95 C HA 0.010 4.476 4.460 0.010 0.000 0.275 95 C C 2.220 177.103 174.990 -0.178 0.000 1.419 95 C CA 0.128 58.941 59.018 -0.343 0.000 1.773 95 C CB -0.690 26.838 27.740 -0.353 0.000 1.862 95 C HN 0.569 nan 8.230 nan 0.000 0.530 96 I N -2.525 117.944 120.570 -0.167 0.000 4.018 96 I HA 0.340 4.516 4.170 0.010 0.000 0.337 96 I C 0.237 176.133 176.117 -0.369 0.000 1.327 96 I CA 0.208 61.408 61.300 -0.166 0.000 1.100 96 I CB -0.011 37.959 38.000 -0.050 0.000 1.025 96 I HN -0.020 nan 8.210 nan 0.000 0.396 97 V N 1.996 121.705 119.914 -0.342 0.000 2.472 97 V HA 0.437 4.563 4.120 0.010 0.000 0.290 97 V C -0.722 175.172 176.094 -0.332 0.000 1.037 97 V CA -0.419 61.633 62.300 -0.413 0.000 0.908 97 V CB 1.177 32.840 31.823 -0.268 0.000 0.985 97 V HN 0.186 nan 8.190 nan 0.000 0.454 98 Y N 5.480 125.731 120.300 -0.081 0.000 2.301 98 Y HA 0.424 4.980 4.550 0.010 0.000 0.325 98 Y C 1.294 177.142 175.900 -0.086 0.000 1.203 98 Y CA -1.072 56.983 58.100 -0.075 0.000 1.255 98 Y CB 0.564 38.990 38.460 -0.056 0.000 1.232 98 Y HN 0.560 nan 8.280 nan 0.000 0.501 99 I N 1.081 121.704 120.570 0.088 0.000 2.423 99 I HA -0.244 3.932 4.170 0.010 0.000 0.254 99 I C 2.239 178.348 176.117 -0.012 0.000 1.151 99 I CA 1.576 62.874 61.300 -0.002 0.000 1.421 99 I CB -0.614 37.384 38.000 -0.003 0.000 1.079 99 I HN 0.912 nan 8.210 nan 0.000 0.431 100 G N 0.834 109.656 108.800 0.038 0.000 2.453 100 G HA2 -0.231 3.735 3.960 0.010 0.000 0.215 100 G HA3 -0.231 3.735 3.960 0.010 0.000 0.215 100 G C 1.464 176.367 174.900 0.005 0.000 1.201 100 G CA 0.657 45.773 45.100 0.026 0.000 0.784 100 G HN 0.423 nan 8.290 nan 0.000 0.545 101 E N 0.188 120.399 120.200 0.018 0.000 2.136 101 E HA -0.167 4.189 4.350 0.010 0.000 0.202 101 E C 2.524 179.078 176.600 -0.077 0.000 1.019 101 E CA 0.983 57.368 56.400 -0.025 0.000 0.819 101 E CB -0.265 29.403 29.700 -0.053 0.000 0.739 101 E HN 0.426 nan 8.360 nan 0.000 0.458 102 L N 0.475 121.624 121.223 -0.123 0.000 2.156 102 L HA -0.129 4.217 4.340 0.010 0.000 0.208 102 L C 2.263 178.979 176.870 -0.256 0.000 1.095 102 L CA 0.960 55.671 54.840 -0.215 0.000 0.770 102 L CB -0.303 41.597 42.059 -0.265 0.000 0.914 102 L HN 0.115 nan 8.230 nan 0.000 0.439 103 E N 0.771 120.867 120.200 -0.174 0.000 2.076 103 E HA -0.159 4.196 4.350 0.010 0.000 0.190 103 E C 1.489 178.122 176.600 0.055 0.000 0.979 103 E CA 0.622 56.968 56.400 -0.092 0.000 0.807 103 E CB 0.053 29.754 29.700 0.003 0.000 0.761 103 E HN 0.483 nan 8.360 nan 0.000 0.454 104 R N 0.685 121.204 120.500 0.032 0.000 2.849 104 R HA 0.137 4.483 4.340 0.010 0.000 0.238 104 R C 0.096 176.431 176.300 0.057 0.000 1.403 104 R CA 0.072 56.206 56.100 0.056 0.000 1.303 104 R CB -0.383 29.940 30.300 0.038 0.000 1.191 104 R HN -0.041 nan 8.270 nan 0.000 0.533 105 M N 1.591 121.233 119.600 0.070 0.000 2.069 105 M HA 0.168 4.654 4.480 0.010 0.000 0.349 105 M C -0.575 175.821 176.300 0.161 0.000 1.194 105 M CA -0.471 54.884 55.300 0.092 0.000 1.081 105 M CB 1.354 33.975 32.600 0.035 0.000 1.500 105 M HN 0.152 nan 8.290 nan 0.000 0.438 106 T N 4.852 119.479 114.554 0.121 0.000 4.216 106 T HA 0.064 4.420 4.350 0.010 0.000 0.221 106 T C 0.694 175.466 174.700 0.120 0.000 0.939 106 T CA 0.426 62.589 62.100 0.106 0.000 1.218 106 T CB -0.574 68.329 68.868 0.058 0.000 1.266 106 T HN 0.856 nan 8.240 nan 0.000 0.917 107 Q N -0.512 119.401 119.800 0.189 0.000 1.466 107 Q HA 0.174 4.520 4.340 0.010 0.000 0.156 107 Q C 0.743 176.909 176.000 0.277 0.000 0.637 107 Q CA -0.246 55.681 55.803 0.206 0.000 0.669 107 Q CB -0.259 28.639 28.738 0.267 0.000 1.155 107 Q HN 0.485 nan 8.270 nan 0.000 0.356 108 F N 1.898 121.922 119.950 0.123 0.000 2.805 108 F HA 0.196 4.729 4.527 0.009 0.000 0.301 108 F C 1.637 177.483 175.800 0.077 0.000 1.196 108 F CA 1.547 59.614 58.000 0.111 0.000 1.439 108 F CB -0.278 38.775 39.000 0.088 0.000 1.117 108 F HN 0.111 nan 8.300 nan 0.000 0.581 109 K N 0.650 121.075 120.400 0.043 0.000 2.442 109 K HA -0.070 4.256 4.320 0.010 0.000 0.198 109 K C 1.630 178.162 176.600 -0.113 0.000 1.044 109 K CA 1.428 57.687 56.287 -0.046 0.000 0.948 109 K CB -1.810 nan 32.500 nan 0.000 0.762 109 K HN 0.565 nan 8.250 nan 0.000 0.472 110 E N 0.334 120.470 120.200 -0.106 0.000 2.533 110 E HA 0.072 4.427 4.350 0.010 0.000 0.201 110 E C 2.024 178.505 176.600 -0.198 0.000 1.097 110 E CA 1.177 57.519 56.400 -0.098 0.000 0.887 110 E CB -1.355 28.334 29.700 -0.018 0.000 0.855 110 E HN 0.826 nan 8.360 nan 0.000 0.540 111 K N -0.406 119.768 120.400 -0.376 0.000 2.555 111 K HA 0.484 4.809 4.320 0.010 0.000 0.193 111 K C 1.587 178.067 176.600 -0.200 0.000 1.032 111 K CA 1.113 57.150 56.287 -0.416 0.000 1.004 111 K CB -1.477 nan 32.500 nan 0.000 0.804 111 K HN 1.635 nan 8.250 nan 0.000 0.496 112 S N -0.855 114.761 115.700 -0.139 0.000 3.292 112 S HA 0.198 4.674 4.470 0.010 0.000 0.360 112 S C 1.304 175.867 174.600 -0.062 0.000 0.930 112 S CA 0.968 59.120 58.200 -0.080 0.000 1.317 112 S CB -2.420 nan 63.200 nan 0.000 0.920 112 S HN 2.280 nan 8.310 nan 0.000 0.540 113 A N 0.138 122.923 122.820 -0.059 0.000 2.767 113 A HA 0.315 4.641 4.320 0.010 0.000 0.282 113 A C 1.588 179.153 177.584 -0.032 0.000 1.416 113 A CA 1.643 53.658 52.037 -0.038 0.000 0.932 113 A CB -1.819 17.166 19.000 -0.025 0.000 0.979 113 A HN 3.094 nan 8.150 nan 0.000 0.616 114 G N -4.256 104.517 108.800 -0.045 0.000 2.141 114 G HA2 0.311 4.276 3.960 0.010 0.000 0.164 114 G HA3 0.311 4.276 3.960 0.010 0.000 0.164 114 G C 0.955 175.841 174.900 -0.023 0.000 1.009 114 G CA 1.294 46.377 45.100 -0.028 0.000 0.677 114 G HN 2.068 nan 8.290 nan 0.000 0.508 115 K N -1.062 119.316 120.400 -0.036 0.000 2.218 115 K HA 0.317 4.642 4.320 0.010 0.000 0.205 115 K C 2.513 179.109 176.600 -0.006 0.000 1.046 115 K CA 3.045 59.319 56.287 -0.023 0.000 0.933 115 K CB -1.386 31.094 32.500 -0.032 0.000 0.728 115 K HN 2.426 nan 8.250 nan 0.000 0.454 116 E N -2.496 117.701 120.200 -0.006 0.000 5.279 116 E HA -0.233 4.123 4.350 0.010 0.000 0.177 116 E C 1.563 178.188 176.600 0.041 0.000 1.169 116 E CA 2.362 58.776 56.400 0.023 0.000 1.892 116 E CB -2.299 27.417 29.700 0.027 0.000 1.841 116 E HN 2.113 nan 8.360 nan 0.000 0.361 117 A N 0.224 123.065 122.820 0.035 0.000 3.077 117 A HA 0.683 5.009 4.320 0.010 0.000 0.255 117 A C 0.755 178.378 177.584 0.064 0.000 1.728 117 A CA 0.963 53.031 52.037 0.051 0.000 1.383 117 A CB -1.027 17.999 19.000 0.045 0.000 1.097 117 A HN 2.036 nan 8.150 nan 0.000 0.634 118 V N -0.346 119.614 119.914 0.078 0.000 2.628 118 V HA 0.837 4.963 4.120 0.010 0.000 0.306 118 V C 0.632 176.803 176.094 0.129 0.000 1.045 118 V CA -0.391 61.968 62.300 0.099 0.000 0.905 118 V CB 1.222 33.097 31.823 0.088 0.000 0.997 118 V HN 0.859 nan 8.190 nan 0.000 0.436 119 S N 2.462 118.241 115.700 0.131 0.000 2.544 119 S HA 0.460 4.936 4.470 0.010 0.000 0.290 119 S C 1.479 176.169 174.600 0.150 0.000 1.276 119 S CA 0.329 58.602 58.200 0.122 0.000 1.075 119 S CB 0.313 63.576 63.200 0.105 0.000 0.849 119 S HN 2.345 nan 8.310 nan 0.000 0.494 120 A N 3.392 126.289 122.820 0.129 0.000 2.024 120 A HA 0.107 4.433 4.320 0.010 0.000 0.220 120 A C 2.379 180.044 177.584 0.135 0.000 1.164 120 A CA 2.075 54.191 52.037 0.131 0.000 0.643 120 A CB -1.034 18.026 19.000 0.100 0.000 0.806 120 A HN 1.294 nan 8.150 nan 0.000 0.451 121 G N -0.421 108.458 108.800 0.132 0.000 2.462 121 G HA2 -0.152 3.814 3.960 0.010 0.000 0.220 121 G HA3 -0.152 3.814 3.960 0.010 0.000 0.220 121 G C 1.378 176.418 174.900 0.233 0.000 1.121 121 G CA 1.138 46.328 45.100 0.150 0.000 0.758 121 G HN 0.421 nan 8.290 nan 0.000 0.559 122 L N 0.121 121.490 121.223 0.243 0.000 2.017 122 L HA 0.088 4.434 4.340 0.010 0.000 0.208 122 L C 2.544 179.663 176.870 0.415 0.000 1.073 122 L CA 1.462 56.508 54.840 0.344 0.000 0.745 122 L CB -0.654 41.592 42.059 0.311 0.000 0.894 122 L HN 0.241 nan 8.230 nan 0.000 0.432 123 L N -1.039 120.324 121.223 0.234 0.000 2.291 123 L HA -0.080 4.266 4.340 0.010 0.000 0.214 123 L C 1.968 178.756 176.870 -0.135 0.000 1.120 123 L CA 1.971 56.735 54.840 -0.126 0.000 0.799 123 L CB -0.605 41.285 42.059 -0.282 0.000 0.925 123 L HN 0.527 nan 8.230 nan 0.000 0.446 124 T N -4.319 110.242 114.554 0.011 0.000 3.054 124 T HA 0.015 4.370 4.350 0.010 0.000 0.255 124 T C 1.522 176.226 174.700 0.008 0.000 1.035 124 T CA 0.315 62.396 62.100 -0.031 0.000 0.941 124 T CB -0.733 68.144 68.868 0.015 0.000 1.026 124 T HN 0.531 nan 8.240 nan 0.000 0.533 125 Y N 1.225 121.540 120.300 0.025 0.000 2.497 125 Y HA 0.272 4.828 4.550 0.009 0.000 0.292 125 Y C -1.276 174.654 175.900 0.051 0.000 1.137 125 Y CA -0.375 57.795 58.100 0.117 0.000 1.285 125 Y CB -1.622 36.979 38.460 0.236 0.000 0.991 125 Y HN 0.198 nan 8.280 nan 0.000 0.556 126 P HA -0.068 nan 4.420 nan 0.000 0.216 126 P C -1.265 175.839 177.300 -0.327 0.000 1.153 126 P CA 2.073 64.739 63.100 -0.723 0.000 0.848 126 P CB -0.867 30.371 31.700 -0.770 0.000 0.787 127 P HA -0.117 nan 4.420 nan 0.000 0.218 127 P C 1.526 178.767 177.300 -0.099 0.000 1.149 127 P CA 0.771 63.771 63.100 -0.167 0.000 0.817 127 P CB -0.341 31.264 31.700 -0.159 0.000 0.785 128 L N -0.726 120.485 121.223 -0.020 0.000 2.056 128 L HA -0.073 4.273 4.340 0.010 0.000 0.207 128 L C 2.284 179.207 176.870 0.088 0.000 1.078 128 L CA 1.863 56.709 54.840 0.011 0.000 0.749 128 L CB -1.348 40.677 42.059 -0.057 0.000 0.901 128 L HN -0.079 nan 8.230 nan 0.000 0.433 129 M N -1.046 118.688 119.600 0.223 0.000 2.213 129 M HA -0.152 4.334 4.480 0.010 0.000 0.263 129 M C 2.032 178.323 176.300 -0.016 0.000 1.062 129 M CA 1.945 57.362 55.300 0.196 0.000 1.105 129 M CB -0.161 32.477 32.600 0.062 0.000 1.385 129 M HN 0.280 nan 8.290 nan 0.000 0.417 130 A N 0.252 123.007 122.820 -0.109 0.000 1.930 130 A HA 0.056 4.382 4.320 0.010 0.000 0.217 130 A C 2.327 179.753 177.584 -0.264 0.000 1.175 130 A CA 1.608 53.525 52.037 -0.201 0.000 0.627 130 A CB -1.192 17.669 19.000 -0.231 0.000 0.815 130 A HN 0.662 nan 8.150 nan 0.000 0.443 131 A N 0.609 123.307 122.820 -0.204 0.000 1.841 131 A HA -0.252 4.073 4.320 0.010 0.000 0.216 131 A C 1.767 179.186 177.584 -0.275 0.000 1.199 131 A CA 2.043 53.934 52.037 -0.243 0.000 0.621 131 A CB -0.954 17.963 19.000 -0.138 0.000 0.835 131 A HN 0.452 nan 8.150 nan 0.000 0.445 132 D N 0.036 120.385 120.400 -0.086 0.000 2.204 132 D HA -0.228 4.418 4.640 0.010 0.000 0.189 132 D C 1.813 177.699 176.300 -0.690 0.000 1.006 132 D CA 1.943 55.887 54.000 -0.094 0.000 0.855 132 D CB -0.523 40.296 40.800 0.031 0.000 0.946 132 D HN 0.563 nan 8.370 nan 0.000 0.448 133 I N 0.196 120.429 120.570 -0.562 0.000 2.163 133 I HA -0.203 3.973 4.170 0.010 0.000 0.240 133 I C 2.501 178.386 176.117 -0.386 0.000 1.081 133 I CA 0.639 61.625 61.300 -0.524 0.000 1.353 133 I CB -0.203 37.657 38.000 -0.233 0.000 1.054 133 I HN -0.018 nan 8.210 nan 0.000 0.407 134 L N 0.253 121.218 121.223 -0.431 0.000 2.141 134 L HA -0.189 4.156 4.340 0.010 0.000 0.209 134 L C 2.507 179.153 176.870 -0.374 0.000 1.094 134 L CA 1.049 55.579 54.840 -0.516 0.000 0.763 134 L CB -0.508 40.932 42.059 -1.032 0.000 0.908 134 L HN 0.303 nan 8.230 nan 0.000 0.437 135 L N -1.165 119.770 121.223 -0.481 0.000 2.187 135 L HA -0.224 4.122 4.340 0.010 0.000 0.213 135 L C 1.450 177.871 176.870 -0.748 0.000 1.100 135 L CA 1.322 55.787 54.840 -0.626 0.000 0.765 135 L CB -0.250 41.217 42.059 -0.987 0.000 0.904 135 L HN 0.294 nan 8.230 nan 0.000 0.437 136 Y N -1.405 118.743 120.300 -0.254 0.000 2.607 136 Y HA 0.156 4.711 4.550 0.009 0.000 0.266 136 Y C 0.798 176.673 175.900 -0.041 0.000 1.178 136 Y CA -0.574 57.405 58.100 -0.201 0.000 1.226 136 Y CB -0.454 37.767 38.460 -0.398 0.000 1.144 136 Y HN 0.128 nan 8.280 nan 0.000 0.528 137 N N -0.444 118.288 118.700 0.053 0.000 2.708 137 N HA -0.207 4.539 4.740 0.010 0.000 0.251 137 N C 0.095 175.676 175.510 0.119 0.000 1.123 137 N CA 1.172 54.275 53.050 0.089 0.000 0.739 137 N CB -1.163 37.380 38.487 0.094 0.000 1.113 137 N HN 0.442 nan 8.380 nan 0.000 0.561 138 T N -2.665 111.970 114.554 0.136 0.000 2.933 138 T HA 0.063 4.419 4.350 0.010 0.000 0.306 138 T C 0.745 175.507 174.700 0.102 0.000 1.045 138 T CA 0.558 62.756 62.100 0.162 0.000 1.143 138 T CB 0.788 69.784 68.868 0.214 0.000 1.003 138 T HN 0.123 nan 8.240 nan 0.000 0.540 139 D N 2.498 122.960 120.400 0.104 0.000 2.262 139 D HA 0.285 4.931 4.640 0.010 0.000 0.212 139 D C 0.286 176.618 176.300 0.055 0.000 0.964 139 D CA 0.515 54.562 54.000 0.078 0.000 0.875 139 D CB 0.203 41.061 40.800 0.096 0.000 0.996 139 D HN 0.626 nan 8.370 nan 0.000 0.497 140 I N 0.707 121.301 120.570 0.041 0.000 2.545 140 I HA 0.345 4.520 4.170 0.010 0.000 0.292 140 I C -1.165 174.970 176.117 0.031 0.000 1.040 140 I CA -0.987 60.319 61.300 0.011 0.000 1.068 140 I CB 2.951 40.912 38.000 -0.064 0.000 1.251 140 I HN -0.337 nan 8.210 nan 0.000 0.424 141 V N 6.614 126.556 119.914 0.046 0.000 2.409 141 V HA 0.326 4.452 4.120 0.010 0.000 0.290 141 V C -2.303 173.833 176.094 0.070 0.000 1.017 141 V CA -1.474 60.871 62.300 0.076 0.000 0.841 141 V CB 1.808 33.688 31.823 0.094 0.000 1.003 141 V HN 0.565 nan 8.190 nan 0.000 0.426 142 P HA 0.190 nan 4.420 nan 0.000 0.260 142 P C -0.440 176.927 177.300 0.111 0.000 1.651 142 P CA 0.146 63.322 63.100 0.126 0.000 1.139 142 P CB 0.839 32.709 31.700 0.283 0.000 1.756 143 V N 1.109 121.066 119.914 0.072 0.000 2.881 143 V HA 0.893 5.019 4.120 0.010 0.000 0.316 143 V C 0.637 176.753 176.094 0.036 0.000 1.070 143 V CA -0.827 61.507 62.300 0.058 0.000 0.976 143 V CB 1.500 33.352 31.823 0.048 0.000 1.038 143 V HN 0.389 nan 8.190 nan 0.000 0.446 144 G N 1.346 110.161 108.800 0.026 0.000 2.553 144 G HA2 0.386 4.352 3.960 0.010 0.000 0.278 144 G HA3 0.386 4.352 3.960 0.010 0.000 0.278 144 G C 0.327 175.228 174.900 0.001 0.000 1.349 144 G CA 0.175 45.283 45.100 0.013 0.000 1.037 144 G HN 0.925 nan 8.290 nan 0.000 0.508 145 E N 0.330 120.529 120.200 -0.002 0.000 2.153 145 E HA -0.109 4.247 4.350 0.010 0.000 0.194 145 E C 2.025 178.613 176.600 -0.021 0.000 0.988 145 E CA 1.502 57.898 56.400 -0.007 0.000 0.811 145 E CB -0.088 29.610 29.700 -0.004 0.000 0.746 145 E HN 0.644 nan 8.360 nan 0.000 0.466 146 D N 1.188 121.572 120.400 -0.026 0.000 2.104 146 D HA -0.225 4.420 4.640 0.010 0.000 0.194 146 D C 1.581 177.822 176.300 -0.098 0.000 0.994 146 D CA 1.066 55.037 54.000 -0.049 0.000 0.830 146 D CB -0.314 40.463 40.800 -0.038 0.000 0.959 146 D HN 0.145 nan 8.370 nan 0.000 0.452 147 Q N 0.306 120.054 119.800 -0.087 0.000 2.389 147 Q HA -0.001 4.344 4.340 0.010 0.000 0.204 147 Q C 1.934 177.876 176.000 -0.096 0.000 0.944 147 Q CA 0.322 56.043 55.803 -0.136 0.000 0.908 147 Q CB -0.115 28.599 28.738 -0.040 0.000 1.002 147 Q HN 0.238 nan 8.270 nan 0.000 0.493 148 K N 1.900 122.272 120.400 -0.046 0.000 2.117 148 K HA -0.284 4.042 4.320 0.010 0.000 0.215 148 K C 1.906 178.503 176.600 -0.006 0.000 1.053 148 K CA 1.993 58.271 56.287 -0.015 0.000 0.935 148 K CB -0.278 32.215 32.500 -0.011 0.000 0.719 148 K HN 0.215 nan 8.250 nan 0.000 0.460 149 Q N -1.121 118.659 119.800 -0.033 0.000 2.112 149 Q HA -0.237 4.109 4.340 0.010 0.000 0.206 149 Q C 1.787 177.856 176.000 0.115 0.000 0.987 149 Q CA 1.963 57.774 55.803 0.013 0.000 0.858 149 Q CB -0.146 28.583 28.738 -0.015 0.000 0.905 149 Q HN 0.580 nan 8.270 nan 0.000 0.420 150 H N -0.295 118.759 119.070 -0.028 0.000 2.428 150 H HA -0.071 4.491 4.556 0.010 0.000 0.296 150 H C 1.919 177.214 175.328 -0.056 0.000 1.062 150 H CA 0.882 56.895 56.048 -0.058 0.000 1.350 150 H CB -0.033 29.698 29.762 -0.051 0.000 1.403 150 H HN 0.257 nan 8.280 nan 0.000 0.533 151 I N 0.897 121.526 120.570 0.098 0.000 2.394 151 I HA -0.147 4.028 4.170 0.010 0.000 0.251 151 I C 2.033 178.155 176.117 0.009 0.000 1.136 151 I CA 0.809 62.131 61.300 0.036 0.000 1.425 151 I CB -0.765 37.254 38.000 0.032 0.000 1.079 151 I HN 0.190 nan 8.210 nan 0.000 0.425 152 E N 0.578 120.788 120.200 0.018 0.000 2.077 152 E HA -0.199 4.157 4.350 0.010 0.000 0.193 152 E C 2.246 178.836 176.600 -0.016 0.000 0.989 152 E CA 0.893 57.295 56.400 0.004 0.000 0.800 152 E CB -0.445 29.263 29.700 0.012 0.000 0.746 152 E HN 0.322 nan 8.360 nan 0.000 0.452 153 L N 1.344 122.553 121.223 -0.023 0.000 1.994 153 L HA -0.166 4.180 4.340 0.010 0.000 0.208 153 L C 2.636 179.450 176.870 -0.093 0.000 1.071 153 L CA 2.560 57.360 54.840 -0.066 0.000 0.745 153 L CB -1.174 40.825 42.059 -0.100 0.000 0.892 153 L HN 0.249 nan 8.230 nan 0.000 0.431 154 T N -2.643 111.851 114.554 -0.101 0.000 2.803 154 T HA -0.242 4.114 4.350 0.010 0.000 0.269 154 T C 2.044 176.672 174.700 -0.120 0.000 1.052 154 T CA 1.467 63.483 62.100 -0.139 0.000 1.136 154 T CB -0.471 68.309 68.868 -0.146 0.000 0.864 154 T HN 0.412 nan 8.240 nan 0.000 0.467 155 R N 0.892 121.349 120.500 -0.071 0.000 2.096 155 R HA -0.027 4.319 4.340 0.010 0.000 0.235 155 R C 2.318 178.596 176.300 -0.036 0.000 1.127 155 R CA 1.859 57.931 56.100 -0.045 0.000 0.968 155 R CB -0.407 29.881 30.300 -0.020 0.000 0.861 155 R HN 0.493 nan 8.270 nan 0.000 0.440 156 D N 0.444 120.818 120.400 -0.043 0.000 2.077 156 D HA -0.112 4.534 4.640 0.010 0.000 0.196 156 D C 1.893 178.168 176.300 -0.041 0.000 0.986 156 D CA 1.033 55.011 54.000 -0.037 0.000 0.829 156 D CB -0.056 40.714 40.800 -0.049 0.000 0.983 156 D HN 0.040 nan 8.370 nan 0.000 0.453 157 L N 0.529 121.706 121.223 -0.078 0.000 2.013 157 L HA -0.259 4.087 4.340 0.010 0.000 0.212 157 L C 2.525 179.405 176.870 0.016 0.000 1.073 157 L CA 1.320 56.120 54.840 -0.067 0.000 0.753 157 L CB -0.671 41.309 42.059 -0.132 0.000 0.890 157 L HN 0.059 nan 8.230 nan 0.000 0.432 158 A N 0.025 122.813 122.820 -0.055 0.000 1.892 158 A HA -0.303 4.022 4.320 0.010 0.000 0.218 158 A C 2.189 179.878 177.584 0.175 0.000 1.188 158 A CA 2.218 54.268 52.037 0.022 0.000 0.631 158 A CB -0.594 18.355 19.000 -0.086 0.000 0.822 158 A HN 0.438 nan 8.150 nan 0.000 0.447 159 E N -0.210 120.045 120.200 0.091 0.000 2.077 159 E HA -0.189 4.167 4.350 0.010 0.000 0.193 159 E C 2.170 178.837 176.600 0.110 0.000 0.989 159 E CA 1.594 58.051 56.400 0.094 0.000 0.800 159 E CB -0.255 29.473 29.700 0.047 0.000 0.746 159 E HN 0.569 nan 8.360 nan 0.000 0.452 160 R N -1.039 119.517 120.500 0.093 0.000 2.070 160 R HA -0.142 4.204 4.340 0.010 0.000 0.233 160 R C 2.368 178.751 176.300 0.138 0.000 1.137 160 R CA 1.643 57.785 56.100 0.070 0.000 0.945 160 R CB -0.633 29.673 30.300 0.011 0.000 0.845 160 R HN 0.325 nan 8.270 nan 0.000 0.430 161 F N 1.694 121.709 119.950 0.108 0.000 2.126 161 F HA -0.257 4.276 4.527 0.010 0.000 0.299 161 F C 1.831 177.744 175.800 0.188 0.000 1.096 161 F CA 1.783 59.915 58.000 0.221 0.000 1.255 161 F CB -0.167 39.023 39.000 0.317 0.000 0.997 161 F HN 0.134 nan 8.300 nan 0.000 0.479 162 N N 0.665 119.645 118.700 0.468 0.000 2.149 162 N HA -0.174 4.572 4.740 0.010 0.000 0.188 162 N C 1.624 177.210 175.510 0.126 0.000 1.019 162 N CA 1.473 54.695 53.050 0.287 0.000 0.857 162 N CB -0.313 38.294 38.487 0.200 0.000 0.997 162 N HN 0.361 nan 8.380 nan 0.000 0.426 163 K N 0.408 120.848 120.400 0.067 0.000 2.057 163 K HA 0.034 4.359 4.320 0.010 0.000 0.206 163 K C 2.042 178.579 176.600 -0.106 0.000 1.050 163 K CA 0.724 57.003 56.287 -0.012 0.000 0.935 163 K CB 0.011 32.502 32.500 -0.014 0.000 0.715 163 K HN 0.189 nan 8.250 nan 0.000 0.439 164 R N -0.012 120.363 120.500 -0.208 0.000 2.057 164 R HA -0.084 4.262 4.340 0.010 0.000 0.229 164 R C 1.941 177.874 176.300 -0.612 0.000 1.136 164 R CA 1.547 57.345 56.100 -0.503 0.000 0.952 164 R CB -0.203 29.607 30.300 -0.817 0.000 0.848 164 R HN 0.298 nan 8.270 nan 0.000 0.430 165 Y N -0.686 119.451 120.300 -0.272 0.000 2.478 165 Y HA 0.312 4.868 4.550 0.009 0.000 0.261 165 Y C 0.959 176.818 175.900 -0.068 0.000 1.127 165 Y CA 0.245 58.212 58.100 -0.220 0.000 1.288 165 Y CB 0.975 39.182 38.460 -0.422 0.000 1.084 165 Y HN 0.266 nan 8.280 nan 0.000 0.530 166 G N 0.824 109.685 108.800 0.102 0.000 2.539 166 G HA2 -0.153 3.813 3.960 0.010 0.000 0.686 166 G HA3 -0.153 3.813 3.960 0.010 0.000 0.686 166 G C -1.231 173.727 174.900 0.098 0.000 1.258 166 G CA -1.275 43.872 45.100 0.079 0.000 0.846 166 G HN 0.037 nan 8.290 nan 0.000 0.647 167 E N -0.222 120.011 120.200 0.054 0.000 2.752 167 E HA 0.266 4.621 4.350 0.010 0.000 0.241 167 E C 1.169 177.759 176.600 -0.017 0.000 1.016 167 E CA 0.755 57.177 56.400 0.037 0.000 0.952 167 E CB 0.284 29.999 29.700 0.024 0.000 0.921 167 E HN 0.593 nan 8.360 nan 0.000 0.515 168 L N 4.303 125.477 121.223 -0.081 0.000 2.860 168 L HA 0.269 4.614 4.340 0.010 0.000 0.251 168 L C -0.565 176.111 176.870 -0.325 0.000 1.041 168 L CA 0.018 54.682 54.840 -0.292 0.000 0.985 168 L CB 0.388 42.122 42.059 -0.542 0.000 1.656 168 L HN 0.372 nan 8.230 nan 0.000 0.526 169 F N 0.736 120.639 119.950 -0.079 0.000 2.458 169 F HA 0.420 4.953 4.527 0.009 0.000 0.330 169 F C 0.574 176.344 175.800 -0.050 0.000 1.082 169 F CA -0.705 57.231 58.000 -0.106 0.000 0.995 169 F CB 1.536 40.444 39.000 -0.154 0.000 1.170 169 F HN -0.279 nan 8.300 nan 0.000 0.478 170 T N 3.778 118.441 114.554 0.182 0.000 2.806 170 T HA 0.406 4.761 4.350 0.010 0.000 0.290 170 T C -0.079 174.656 174.700 0.057 0.000 0.966 170 T CA -0.280 61.877 62.100 0.095 0.000 1.060 170 T CB 0.423 69.337 68.868 0.077 0.000 0.927 170 T HN 0.143 nan 8.240 nan 0.000 0.485 171 I N 7.386 127.986 120.570 0.049 0.000 2.329 171 I HA 0.192 4.367 4.170 0.010 0.000 0.295 171 I C -1.298 174.828 176.117 0.015 0.000 1.109 171 I CA -2.143 59.170 61.300 0.021 0.000 1.297 171 I CB -0.119 37.899 38.000 0.029 0.000 1.433 171 I HN 0.436 nan 8.210 nan 0.000 0.509 172 P HA 0.045 nan 4.420 nan 0.000 0.272 172 P C -0.490 176.819 177.300 0.015 0.000 1.248 172 P CA -0.321 62.784 63.100 0.009 0.000 0.799 172 P CB 1.029 32.725 31.700 -0.008 0.000 0.997 173 E N -0.810 119.404 120.200 0.024 0.000 2.308 173 E HA 0.532 4.888 4.350 0.010 0.000 0.275 173 E C -1.452 175.163 176.600 0.026 0.000 0.890 173 E CA -1.083 55.331 56.400 0.024 0.000 0.754 173 E CB 1.761 31.479 29.700 0.029 0.000 1.207 173 E HN 0.451 nan 8.360 nan 0.000 0.426 174 A N 5.255 128.090 122.820 0.024 0.000 2.391 174 A HA 0.308 4.634 4.320 0.010 0.000 0.316 174 A C -0.141 177.457 177.584 0.023 0.000 1.381 174 A CA -0.449 51.604 52.037 0.027 0.000 0.998 174 A CB 0.142 19.158 19.000 0.026 0.000 1.147 174 A HN 0.507 nan 8.150 nan 0.000 0.545 175 R N 3.704 124.217 120.500 0.022 0.000 2.215 175 R HA 0.388 4.734 4.340 0.010 0.000 0.336 175 R C -0.731 175.577 176.300 0.013 0.000 0.996 175 R CA -0.556 55.552 56.100 0.014 0.000 0.847 175 R CB 0.318 30.620 30.300 0.004 0.000 1.127 175 R HN 0.625 nan 8.270 nan 0.000 0.465 176 I N 5.976 126.551 120.570 0.008 0.000 3.246 176 I HA 0.075 4.250 4.170 0.010 0.000 0.280 176 I C -1.618 174.487 176.117 -0.020 0.000 1.239 176 I CA -1.667 59.634 61.300 0.001 0.000 1.336 176 I CB 0.131 38.132 38.000 0.001 0.000 1.383 176 I HN 0.562 nan 8.210 nan 0.000 0.617 177 P HA 0.089 nan 4.420 nan 0.000 0.274 177 P C -1.165 176.099 177.300 -0.060 0.000 1.260 177 P CA -0.499 62.554 63.100 -0.077 0.000 0.793 177 P CB 0.380 32.033 31.700 -0.077 0.000 1.048 178 K N 1.004 121.358 120.400 -0.076 0.000 2.349 178 K HA 0.194 4.520 4.320 0.010 0.000 0.289 178 K C -0.703 175.876 176.600 -0.036 0.000 1.064 178 K CA -0.211 56.046 56.287 -0.050 0.000 0.947 178 K CB -0.787 31.680 32.500 -0.055 0.000 1.007 178 K HN 0.246 nan 8.250 nan 0.000 0.478 179 V N 2.296 122.196 119.914 -0.022 0.000 2.740 179 V HA 0.628 4.754 4.120 0.010 0.000 0.303 179 V C 1.038 177.126 176.094 -0.010 0.000 1.054 179 V CA 0.616 62.908 62.300 -0.013 0.000 1.106 179 V CB 0.617 32.437 31.823 -0.007 0.000 0.957 179 V HN 0.913 nan 8.190 nan 0.000 0.486 180 G N 2.687 111.485 108.800 -0.002 0.000 3.465 180 G HA2 0.085 4.050 3.960 0.010 0.000 0.196 180 G HA3 0.085 4.050 3.960 0.010 0.000 0.196 180 G C 0.526 175.439 174.900 0.023 0.000 1.170 180 G CA 0.007 45.109 45.100 0.003 0.000 0.887 180 G HN 1.894 nan 8.290 nan 0.000 0.444 181 A N 1.568 124.397 122.820 0.015 0.000 2.798 181 A HA 0.723 5.049 4.320 0.010 0.000 0.316 181 A C 0.293 177.890 177.584 0.021 0.000 1.506 181 A CA -0.191 51.862 52.037 0.026 0.000 1.162 181 A CB -0.011 18.997 19.000 0.012 0.000 1.138 181 A HN 0.197 nan 8.150 nan 0.000 0.532 182 R N 2.895 123.417 120.500 0.036 0.000 2.239 182 R HA 0.283 4.629 4.340 0.010 0.000 0.332 182 R C -0.734 175.589 176.300 0.038 0.000 0.988 182 R CA -0.565 55.553 56.100 0.030 0.000 0.859 182 R CB 0.852 31.171 30.300 0.031 0.000 1.148 182 R HN 0.542 nan 8.270 nan 0.000 0.482 183 I N 5.538 126.129 120.570 0.034 0.000 2.308 183 I HA 0.116 4.292 4.170 0.010 0.000 0.293 183 I C 1.034 177.172 176.117 0.035 0.000 1.078 183 I CA -0.177 61.147 61.300 0.040 0.000 1.292 183 I CB 0.197 38.224 38.000 0.046 0.000 1.423 183 I HN 0.288 nan 8.210 nan 0.000 0.493 184 M N 3.561 123.177 119.600 0.028 0.000 2.036 184 M HA 0.123 4.609 4.480 0.010 0.000 0.276 184 M C 0.983 177.299 176.300 0.027 0.000 1.262 184 M CA -0.023 55.289 55.300 0.021 0.000 1.097 184 M CB 0.128 32.731 32.600 0.006 0.000 1.386 184 M HN 0.625 nan 8.290 nan 0.000 0.482 185 S N 0.002 115.718 115.700 0.026 0.000 2.603 185 S HA 0.301 4.777 4.470 0.010 0.000 0.268 185 S C 1.024 175.627 174.600 0.006 0.000 1.317 185 S CA -0.671 57.549 58.200 0.032 0.000 1.012 185 S CB 0.492 63.716 63.200 0.040 0.000 0.926 185 S HN 0.586 nan 8.310 nan 0.000 0.539 186 L N 2.565 123.786 121.223 -0.004 0.000 2.291 186 L HA 0.013 4.358 4.340 0.010 0.000 0.214 186 L C 2.184 179.035 176.870 -0.033 0.000 1.120 186 L CA 0.828 55.653 54.840 -0.026 0.000 0.799 186 L CB -0.671 41.362 42.059 -0.044 0.000 0.925 186 L HN 0.811 nan 8.230 nan 0.000 0.446 187 V N -5.283 114.614 119.914 -0.028 0.000 3.263 187 V HA 0.191 4.317 4.120 0.010 0.000 0.248 187 V C 0.380 176.462 176.094 -0.020 0.000 1.145 187 V CA 0.261 62.544 62.300 -0.028 0.000 1.107 187 V CB 0.313 32.118 31.823 -0.030 0.000 0.797 187 V HN 0.196 nan 8.190 nan 0.000 0.467 188 D N 1.727 122.119 120.400 -0.012 0.000 2.358 188 D HA 0.339 4.985 4.640 0.010 0.000 0.253 188 D C -2.314 173.980 176.300 -0.010 0.000 1.288 188 D CA -1.737 52.257 54.000 -0.010 0.000 0.950 188 D CB 2.258 43.057 40.800 -0.001 0.000 1.197 188 D HN 0.186 nan 8.370 nan 0.000 0.550 189 P HA -0.039 nan 4.420 nan 0.000 0.244 189 P C 0.767 178.056 177.300 -0.018 0.000 1.211 189 P CA 0.605 63.690 63.100 -0.026 0.000 0.760 189 P CB 0.097 31.768 31.700 -0.049 0.000 0.961 190 T N -4.901 109.647 114.554 -0.010 0.000 2.971 190 T HA 0.180 4.536 4.350 0.010 0.000 0.252 190 T C 0.749 175.452 174.700 0.003 0.000 1.022 190 T CA -0.164 61.934 62.100 -0.004 0.000 0.980 190 T CB 0.248 69.113 68.868 -0.004 0.000 1.044 190 T HN 0.003 nan 8.240 nan 0.000 0.501 191 K N 1.614 122.018 120.400 0.006 0.000 2.118 191 K HA 0.435 4.761 4.320 0.010 0.000 0.264 191 K C -0.310 176.301 176.600 0.018 0.000 1.000 191 K CA -0.724 55.571 56.287 0.013 0.000 0.929 191 K CB 1.042 33.551 32.500 0.016 0.000 1.021 191 K HN 0.063 nan 8.250 nan 0.000 0.463 192 K N 3.132 123.544 120.400 0.021 0.000 2.118 192 K HA 0.161 4.487 4.320 0.010 0.000 0.267 192 K C -0.292 176.331 176.600 0.037 0.000 0.991 192 K CA -0.520 55.782 56.287 0.025 0.000 0.916 192 K CB 0.971 33.482 32.500 0.018 0.000 1.041 192 K HN 0.595 nan 8.250 nan 0.000 0.455 193 M N 2.790 122.418 119.600 0.046 0.000 2.217 193 M HA 0.059 4.544 4.480 0.010 0.000 0.352 193 M C -0.888 175.442 176.300 0.050 0.000 1.376 193 M CA 0.697 56.042 55.300 0.076 0.000 1.107 193 M CB 0.606 33.258 32.600 0.087 0.000 1.723 193 M HN 0.560 nan 8.290 nan 0.000 0.461 194 S N 2.423 118.152 115.700 0.048 0.000 2.541 194 S HA 0.415 4.890 4.470 0.010 0.000 0.271 194 S C 0.087 174.549 174.600 -0.229 0.000 1.133 194 S CA -0.886 57.282 58.200 -0.052 0.000 0.876 194 S CB 1.510 64.693 63.200 -0.027 0.000 1.105 194 S HN 0.781 nan 8.310 nan 0.000 0.470 195 K N 1.229 121.418 120.400 -0.352 0.000 2.362 195 K HA 0.017 4.343 4.320 0.010 0.000 0.200 195 K C 1.387 177.768 176.600 -0.365 0.000 1.046 195 K CA 1.312 57.245 56.287 -0.590 0.000 0.952 195 K CB -0.408 31.891 32.500 -0.335 0.000 0.753 195 K HN 0.452 nan 8.250 nan 0.000 0.466 196 S N 0.030 115.627 115.700 -0.171 0.000 2.660 196 S HA 0.059 4.535 4.470 0.010 0.000 0.227 196 S C 0.032 174.636 174.600 0.006 0.000 0.948 196 S CA -0.709 57.453 58.200 -0.064 0.000 0.948 196 S CB -0.248 62.927 63.200 -0.042 0.000 0.779 196 S HN 0.148 nan 8.310 nan 0.000 0.487 197 D N 2.995 123.433 120.400 0.063 0.000 2.256 197 D HA 0.212 4.857 4.640 0.010 0.000 0.250 197 D C -1.304 175.096 176.300 0.167 0.000 1.093 197 D CA -1.714 52.372 54.000 0.143 0.000 0.882 197 D CB 1.846 42.794 40.800 0.248 0.000 1.185 197 D HN 0.067 nan 8.370 nan 0.000 0.437 198 P HA -0.069 nan 4.420 nan 0.000 0.226 198 P C 0.131 177.473 177.300 0.071 0.000 1.153 198 P CA 0.417 63.563 63.100 0.077 0.000 0.777 198 P CB 0.394 32.119 31.700 0.041 0.000 0.794 199 N N 0.554 119.290 118.700 0.060 0.000 2.426 199 N HA 0.148 4.894 4.740 0.010 0.000 0.257 199 N C -1.838 173.616 175.510 -0.094 0.000 1.002 199 N CA -1.970 51.075 53.050 -0.007 0.000 0.942 199 N CB 1.736 40.208 38.487 -0.026 0.000 1.112 199 N HN -0.200 nan 8.380 nan 0.000 0.499 200 P HA -0.155 nan 4.420 nan 0.000 0.217 200 P C 0.206 177.105 177.300 -0.669 0.000 1.148 200 P CA 1.359 64.204 63.100 -0.424 0.000 0.828 200 P CB 0.223 31.815 31.700 -0.180 0.000 0.783 201 K N -0.856 119.335 120.400 -0.348 0.000 2.569 201 K HA 0.189 4.515 4.320 0.010 0.000 0.193 201 K C 1.482 177.937 176.600 -0.241 0.000 1.026 201 K CA 0.440 56.566 56.287 -0.268 0.000 1.093 201 K CB -0.135 32.277 32.500 -0.147 0.000 0.849 201 K HN 0.105 nan 8.250 nan 0.000 0.509 202 A N 0.694 123.334 122.820 -0.301 0.000 2.195 202 A HA 0.064 4.390 4.320 0.010 0.000 0.210 202 A C 0.303 177.856 177.584 -0.050 0.000 1.165 202 A CA 0.270 52.239 52.037 -0.113 0.000 0.806 202 A CB -0.051 18.955 19.000 0.010 0.000 0.847 202 A HN 0.365 nan 8.150 nan 0.000 0.482 203 Y N -3.376 116.916 120.300 -0.013 0.000 2.625 203 Y HA 0.783 5.338 4.550 0.009 0.000 0.338 203 Y C -1.126 174.762 175.900 -0.021 0.000 1.123 203 Y CA -2.407 55.685 58.100 -0.014 0.000 1.046 203 Y CB 0.712 39.166 38.460 -0.009 0.000 1.299 203 Y HN -0.111 nan 8.280 nan 0.000 0.464 204 I N 1.972 122.656 120.570 0.189 0.000 2.436 204 I HA 0.373 4.549 4.170 0.010 0.000 0.289 204 I C -0.618 175.593 176.117 0.157 0.000 1.010 204 I CA -0.756 60.606 61.300 0.103 0.000 1.098 204 I CB 2.355 40.364 38.000 0.014 0.000 1.266 204 I HN 0.718 nan 8.210 nan 0.000 0.434 205 T N 6.208 120.845 114.554 0.139 0.000 2.889 205 T HA 0.282 4.638 4.350 0.010 0.000 0.291 205 T C 1.518 176.194 174.700 -0.040 0.000 0.995 205 T CA -0.450 61.686 62.100 0.059 0.000 1.092 205 T CB 1.198 70.103 68.868 0.061 0.000 0.954 205 T HN 0.437 nan 8.240 nan 0.000 0.506 206 L N 2.475 123.640 121.223 -0.097 0.000 2.351 206 L HA -0.082 4.264 4.340 0.010 0.000 0.220 206 L C 1.554 178.317 176.870 -0.179 0.000 1.127 206 L CA 1.298 56.034 54.840 -0.173 0.000 0.786 206 L CB -0.354 41.573 42.059 -0.220 0.000 0.914 206 L HN 0.617 nan 8.230 nan 0.000 0.443 207 L N -1.987 119.140 121.223 -0.160 0.000 2.766 207 L HA 0.178 4.524 4.340 0.010 0.000 0.242 207 L C 0.089 176.924 176.870 -0.060 0.000 1.136 207 L CA -0.458 54.292 54.840 -0.150 0.000 0.933 207 L CB 0.050 41.964 42.059 -0.241 0.000 1.241 207 L HN 0.009 nan 8.230 nan 0.000 0.522 208 D N 2.612 122.987 120.400 -0.042 0.000 2.533 208 D HA -0.001 4.645 4.640 0.010 0.000 0.236 208 D C -0.009 176.279 176.300 -0.020 0.000 1.137 208 D CA 0.543 54.532 54.000 -0.018 0.000 0.867 208 D CB 1.030 41.820 40.800 -0.017 0.000 1.170 208 D HN 0.292 nan 8.370 nan 0.000 0.474 209 D N 0.239 120.635 120.400 -0.007 0.000 2.329 209 D HA 0.351 4.997 4.640 0.010 0.000 0.246 209 D C 1.057 177.346 176.300 -0.017 0.000 1.111 209 D CA -0.614 53.384 54.000 -0.004 0.000 0.941 209 D CB 0.899 41.704 40.800 0.008 0.000 1.169 209 D HN 0.195 nan 8.370 nan 0.000 0.441 210 A N 1.943 124.752 122.820 -0.019 0.000 1.894 210 A HA -0.386 3.939 4.320 0.010 0.000 0.220 210 A C 2.006 179.574 177.584 -0.027 0.000 1.237 210 A CA 2.619 54.641 52.037 -0.026 0.000 0.660 210 A CB -1.180 17.807 19.000 -0.022 0.000 0.835 210 A HN 0.816 nan 8.150 nan 0.000 0.461 211 K N -1.389 118.999 120.400 -0.020 0.000 2.160 211 K HA -0.184 4.142 4.320 0.010 0.000 0.206 211 K C 1.818 178.403 176.600 -0.024 0.000 1.047 211 K CA 1.993 58.268 56.287 -0.019 0.000 0.930 211 K CB -0.346 32.146 32.500 -0.013 0.000 0.720 211 K HN 0.521 nan 8.250 nan 0.000 0.450 212 T N 1.183 115.721 114.554 -0.026 0.000 2.937 212 T HA 0.045 4.400 4.350 0.010 0.000 0.260 212 T C 1.837 176.510 174.700 -0.045 0.000 1.051 212 T CA 0.988 63.068 62.100 -0.033 0.000 1.141 212 T CB -0.020 68.831 68.868 -0.028 0.000 0.879 212 T HN 0.179 nan 8.240 nan 0.000 0.459 213 I N 1.043 121.586 120.570 -0.044 0.000 2.202 213 I HA -0.148 4.028 4.170 0.010 0.000 0.242 213 I C 2.702 178.786 176.117 -0.055 0.000 1.091 213 I CA 1.383 62.650 61.300 -0.054 0.000 1.368 213 I CB -0.369 37.596 38.000 -0.058 0.000 1.058 213 I HN 0.267 nan 8.210 nan 0.000 0.410 214 E N 1.346 121.517 120.200 -0.048 0.000 2.070 214 E HA -0.284 4.071 4.350 0.010 0.000 0.197 214 E C 2.286 178.863 176.600 -0.038 0.000 1.004 214 E CA 1.542 57.917 56.400 -0.043 0.000 0.805 214 E CB 0.006 29.687 29.700 -0.033 0.000 0.744 214 E HN 0.181 nan 8.360 nan 0.000 0.451 215 K N 0.709 121.087 120.400 -0.036 0.000 2.057 215 K HA -0.179 4.147 4.320 0.010 0.000 0.206 215 K C 1.926 178.500 176.600 -0.044 0.000 1.050 215 K CA 1.361 57.627 56.287 -0.035 0.000 0.935 215 K CB -0.005 32.474 32.500 -0.034 0.000 0.715 215 K HN 0.031 nan 8.250 nan 0.000 0.439 216 K N 0.537 120.902 120.400 -0.058 0.000 2.026 216 K HA -0.093 4.232 4.320 0.010 0.000 0.208 216 K C 2.215 178.780 176.600 -0.059 0.000 1.048 216 K CA 1.145 57.389 56.287 -0.073 0.000 0.929 216 K CB -0.144 32.297 32.500 -0.097 0.000 0.713 216 K HN 0.107 nan 8.250 nan 0.000 0.439 217 I N 2.107 122.643 120.570 -0.055 0.000 2.163 217 I HA -0.296 3.880 4.170 0.010 0.000 0.243 217 I C 2.100 178.200 176.117 -0.029 0.000 1.085 217 I CA 1.613 62.883 61.300 -0.049 0.000 1.347 217 I CB -0.804 37.156 38.000 -0.068 0.000 1.044 217 I HN 0.213 nan 8.210 nan 0.000 0.408 218 K N 0.374 120.760 120.400 -0.023 0.000 2.063 218 K HA -0.139 4.186 4.320 0.010 0.000 0.208 218 K C 2.012 178.611 176.600 -0.001 0.000 1.048 218 K CA 1.692 57.978 56.287 -0.002 0.000 0.928 218 K CB -0.152 32.347 32.500 -0.001 0.000 0.713 218 K HN 0.235 nan 8.250 nan 0.000 0.442 219 S N 0.761 116.451 115.700 -0.017 0.000 2.561 219 S HA 0.075 4.551 4.470 0.010 0.000 0.225 219 S C 0.599 175.183 174.600 -0.026 0.000 0.977 219 S CA -0.031 58.157 58.200 -0.020 0.000 0.926 219 S CB 0.036 63.216 63.200 -0.032 0.000 0.769 219 S HN 0.352 nan 8.310 nan 0.000 0.533 220 A N 2.348 125.151 122.820 -0.028 0.000 2.587 220 A HA 0.294 4.620 4.320 0.010 0.000 0.233 220 A C 0.669 178.230 177.584 -0.038 0.000 1.049 220 A CA -0.271 51.745 52.037 -0.035 0.000 0.754 220 A CB -0.159 18.823 19.000 -0.030 0.000 0.977 220 A HN 0.460 nan 8.150 nan 0.000 0.509 221 V N 1.748 121.635 119.914 -0.046 0.000 2.686 221 V HA 0.689 4.815 4.120 0.010 0.000 0.295 221 V C 0.385 176.425 176.094 -0.090 0.000 1.055 221 V CA 0.252 62.522 62.300 -0.050 0.000 1.050 221 V CB 0.325 32.124 31.823 -0.041 0.000 0.984 221 V HN 1.180 nan 8.190 nan 0.000 0.482 222 T N 1.574 116.073 114.554 -0.092 0.000 2.742 222 T HA 0.669 5.025 4.350 0.010 0.000 0.282 222 T C -0.590 174.072 174.700 -0.063 0.000 1.025 222 T CA -0.242 61.754 62.100 -0.173 0.000 1.020 222 T CB 1.606 70.273 68.868 -0.335 0.000 1.317 222 T HN 0.932 nan 8.240 nan 0.000 0.538 223 D N -0.617 119.768 120.400 -0.026 0.000 2.567 223 D HA 0.575 5.221 4.640 0.010 0.000 0.275 223 D C 0.588 176.992 176.300 0.174 0.000 1.195 223 D CA -0.839 53.197 54.000 0.060 0.000 1.087 223 D CB 0.507 41.327 40.800 0.034 0.000 1.165 223 D HN 0.323 nan 8.370 nan 0.000 0.609 224 S N -1.904 113.860 115.700 0.107 0.000 2.512 224 S HA -0.014 4.462 4.470 0.010 0.000 0.216 224 S C 1.264 175.882 174.600 0.029 0.000 1.006 224 S CA -0.311 57.932 58.200 0.072 0.000 0.915 224 S CB -0.220 62.999 63.200 0.031 0.000 0.824 224 S HN 0.595 nan 8.310 nan 0.000 0.497 225 E N 1.658 121.887 120.200 0.048 0.000 2.455 225 E HA -0.116 4.240 4.350 0.010 0.000 0.202 225 E C 1.398 177.966 176.600 -0.053 0.000 1.045 225 E CA 0.578 56.984 56.400 0.010 0.000 0.872 225 E CB -0.459 29.259 29.700 0.030 0.000 0.792 225 E HN 0.551 nan 8.360 nan 0.000 0.542 226 G N 1.433 110.149 108.800 -0.139 0.000 2.280 226 G HA2 -0.370 3.595 3.960 0.010 0.000 0.282 226 G HA3 -0.370 3.595 3.960 0.010 0.000 0.282 226 G C 0.403 174.986 174.900 -0.528 0.000 1.000 226 G CA 1.216 45.951 45.100 -0.607 0.000 0.751 226 G HN 0.502 nan 8.290 nan 0.000 0.515 227 T N -2.146 112.330 114.554 -0.129 0.000 2.888 227 T HA 0.678 5.034 4.350 0.010 0.000 0.284 227 T C 0.245 175.007 174.700 0.103 0.000 1.017 227 T CA -1.221 60.856 62.100 -0.039 0.000 1.022 227 T CB 1.821 70.679 68.868 -0.017 0.000 1.013 227 T HN 0.239 nan 8.240 nan 0.000 0.465 228 I N 3.205 123.794 120.570 0.032 0.000 2.227 228 I HA 0.349 4.524 4.170 0.010 0.000 0.297 228 I C 0.656 176.735 176.117 -0.064 0.000 1.173 228 I CA 0.111 61.349 61.300 -0.103 0.000 1.356 228 I CB -0.876 36.972 38.000 -0.253 0.000 1.485 228 I HN 0.699 nan 8.210 nan 0.000 0.604 229 R N 4.127 124.601 120.500 -0.043 0.000 2.628 229 R HA 0.296 4.642 4.340 0.010 0.000 0.288 229 R C -1.373 174.935 176.300 0.014 0.000 0.980 229 R CA -0.757 55.349 56.100 0.009 0.000 0.891 229 R CB 2.087 32.401 30.300 0.023 0.000 1.188 229 R HN 0.213 nan 8.270 nan 0.000 0.450 230 Y N 2.529 122.804 120.300 -0.041 0.000 2.465 230 Y HA 0.150 4.709 4.550 0.014 0.000 0.331 230 Y C -0.751 175.134 175.900 -0.025 0.000 1.102 230 Y CA 0.729 58.808 58.100 -0.035 0.000 1.358 230 Y CB 0.801 39.248 38.460 -0.021 0.000 1.213 230 Y HN 0.560 nan 8.280 nan 0.000 0.525 231 D N 5.467 125.819 120.400 -0.082 0.000 2.337 231 D HA 0.173 4.819 4.640 0.010 0.000 0.238 231 D C 0.485 176.740 176.300 -0.076 0.000 1.331 231 D CA -0.387 53.621 54.000 0.013 0.000 0.967 231 D CB 0.900 41.685 40.800 -0.025 0.000 1.382 231 D HN 0.411 nan 8.370 nan 0.000 0.549 232 K N 0.917 121.360 120.400 0.073 0.000 2.015 232 K HA -0.128 4.198 4.320 0.010 0.000 0.216 232 K C 0.866 177.459 176.600 -0.012 0.000 1.052 232 K CA 1.367 57.681 56.287 0.046 0.000 0.937 232 K CB 0.035 32.628 32.500 0.154 0.000 0.719 232 K HN 0.598 nan 8.250 nan 0.000 0.446 233 E N -0.902 119.304 120.200 0.011 0.000 2.280 233 E HA 0.390 4.745 4.350 0.010 0.000 0.264 233 E C 0.741 177.332 176.600 -0.015 0.000 1.064 233 E CA 0.449 56.847 56.400 -0.003 0.000 0.900 233 E CB 1.263 30.969 29.700 0.009 0.000 1.123 233 E HN 0.180 nan 8.360 nan 0.000 0.418 234 A N 2.075 124.884 122.820 -0.019 0.000 1.470 234 A HA -0.287 4.038 4.320 0.010 0.000 0.224 234 A C 0.460 178.020 177.584 -0.039 0.000 0.453 234 A CA 1.660 53.685 52.037 -0.021 0.000 1.102 234 A CB -1.688 17.305 19.000 -0.010 0.000 1.462 234 A HN 0.568 nan 8.150 nan 0.000 0.719 235 K N 0.004 120.364 120.400 -0.066 0.000 2.533 235 K HA 0.450 4.776 4.320 0.010 0.000 0.207 235 K C -2.518 173.981 176.600 -0.169 0.000 1.052 235 K CA -1.324 54.897 56.287 -0.109 0.000 1.030 235 K CB 1.589 34.020 32.500 -0.116 0.000 1.522 235 K HN 0.378 nan 8.250 nan 0.000 0.543 236 P HA -0.089 nan 4.420 nan 0.000 0.215 236 P C 1.493 178.694 177.300 -0.165 0.000 1.160 236 P CA 0.768 63.783 63.100 -0.140 0.000 0.869 236 P CB 0.288 31.939 31.700 -0.082 0.000 0.782 237 G N 0.754 109.467 108.800 -0.146 0.000 2.491 237 G HA2 -0.256 3.710 3.960 0.010 0.000 0.218 237 G HA3 -0.256 3.710 3.960 0.010 0.000 0.218 237 G C 1.506 176.285 174.900 -0.201 0.000 1.180 237 G CA 0.709 45.719 45.100 -0.150 0.000 0.774 237 G HN 0.111 nan 8.290 nan 0.000 0.562 238 I N 1.339 121.733 120.570 -0.293 0.000 2.264 238 I HA -0.115 4.060 4.170 0.010 0.000 0.248 238 I C 2.873 178.804 176.117 -0.310 0.000 1.111 238 I CA 1.277 62.356 61.300 -0.368 0.000 1.382 238 I CB -0.927 36.797 38.000 -0.460 0.000 1.060 238 I HN 0.115 nan 8.210 nan 0.000 0.418 239 S N 0.739 116.190 115.700 -0.414 0.000 2.402 239 S HA -0.157 4.318 4.470 0.010 0.000 0.229 239 S C 1.728 176.165 174.600 -0.272 0.000 1.021 239 S CA 1.270 59.069 58.200 -0.667 0.000 0.974 239 S CB -0.281 62.209 63.200 -1.184 0.000 0.800 239 S HN 0.465 nan 8.310 nan 0.000 0.484 240 N N 1.637 120.240 118.700 -0.161 0.000 2.028 240 N HA -0.071 4.675 4.740 0.010 0.000 0.194 240 N C 1.530 177.060 175.510 0.033 0.000 1.050 240 N CA 1.196 54.223 53.050 -0.038 0.000 0.848 240 N CB -0.626 37.838 38.487 -0.038 0.000 1.038 240 N HN 0.078 nan 8.380 nan 0.000 0.423 241 L N 1.066 122.316 121.223 0.046 0.000 2.010 241 L HA -0.175 4.171 4.340 0.010 0.000 0.219 241 L C 2.360 179.398 176.870 0.279 0.000 1.077 241 L CA 1.397 56.337 54.840 0.167 0.000 0.773 241 L CB -1.315 40.921 42.059 0.295 0.000 0.892 241 L HN 0.343 nan 8.230 nan 0.000 0.436 242 L N -0.881 120.503 121.223 0.268 0.000 2.189 242 L HA -0.264 4.081 4.340 0.010 0.000 0.214 242 L C 2.231 179.258 176.870 0.260 0.000 1.097 242 L CA 0.916 55.931 54.840 0.291 0.000 0.764 242 L CB -0.410 41.756 42.059 0.179 0.000 0.900 242 L HN 0.423 nan 8.230 nan 0.000 0.436 243 N N -0.081 118.747 118.700 0.213 0.000 2.173 243 N HA -0.045 4.701 4.740 0.010 0.000 0.184 243 N C 1.837 177.440 175.510 0.156 0.000 1.025 243 N CA 1.003 54.166 53.050 0.189 0.000 0.852 243 N CB -0.006 38.579 38.487 0.163 0.000 0.998 243 N HN 0.235 nan 8.380 nan 0.000 0.427 244 I N -0.164 120.489 120.570 0.138 0.000 2.179 244 I HA -0.315 3.861 4.170 0.010 0.000 0.242 244 I C 1.981 178.173 176.117 0.124 0.000 1.088 244 I CA 1.075 62.435 61.300 0.100 0.000 1.357 244 I CB -0.392 37.641 38.000 0.055 0.000 1.051 244 I HN 0.105 nan 8.210 nan 0.000 0.409 245 Y N 1.462 121.777 120.300 0.026 0.000 2.030 245 Y HA -0.361 4.194 4.550 0.008 0.000 0.274 245 Y C 3.124 179.050 175.900 0.043 0.000 1.153 245 Y CA 1.765 59.868 58.100 0.004 0.000 1.115 245 Y CB -0.860 37.599 38.460 -0.002 0.000 0.969 245 Y HN 0.140 nan 8.280 nan 0.000 0.488 246 S N -0.951 114.949 115.700 0.332 0.000 2.359 246 S HA -0.263 4.213 4.470 0.010 0.000 0.222 246 S C 2.194 176.883 174.600 0.149 0.000 1.038 246 S CA 3.073 61.394 58.200 0.202 0.000 1.051 246 S CB -1.133 62.152 63.200 0.141 0.000 0.944 246 S HN 0.743 nan 8.310 nan 0.000 0.433 247 T N 0.543 115.169 114.554 0.119 0.000 2.803 247 T HA -0.023 4.333 4.350 0.010 0.000 0.269 247 T C 1.880 176.628 174.700 0.081 0.000 1.052 247 T CA 1.537 63.684 62.100 0.078 0.000 1.136 247 T CB -0.564 68.337 68.868 0.056 0.000 0.864 247 T HN 0.423 nan 8.240 nan 0.000 0.467 248 L N 1.361 122.642 121.223 0.098 0.000 2.102 248 L HA 0.068 4.414 4.340 0.010 0.000 0.202 248 L C 3.133 180.051 176.870 0.081 0.000 1.076 248 L CA 1.357 56.247 54.840 0.083 0.000 0.761 248 L CB -0.550 41.534 42.059 0.042 0.000 0.921 248 L HN 0.450 nan 8.230 nan 0.000 0.444 249 S N -0.783 114.987 115.700 0.116 0.000 2.527 249 S HA 0.080 4.555 4.470 0.010 0.000 0.222 249 S C 1.616 176.286 174.600 0.117 0.000 0.985 249 S CA 0.540 58.818 58.200 0.131 0.000 0.921 249 S CB 0.382 63.728 63.200 0.244 0.000 0.772 249 S HN 0.563 nan 8.310 nan 0.000 0.529 250 G N 0.632 109.497 108.800 0.108 0.000 2.179 250 G HA2 -0.273 3.693 3.960 0.010 0.000 0.260 250 G HA3 -0.273 3.693 3.960 0.010 0.000 0.260 250 G C -0.063 174.882 174.900 0.075 0.000 0.977 250 G CA 0.284 45.431 45.100 0.077 0.000 0.641 250 G HN 0.629 nan 8.290 nan 0.000 0.533 251 Q N 0.939 120.799 119.800 0.100 0.000 2.394 251 Q HA 0.500 4.845 4.340 0.010 0.000 0.248 251 Q C 1.007 177.042 176.000 0.058 0.000 0.992 251 Q CA 0.318 56.166 55.803 0.074 0.000 0.888 251 Q CB 1.037 29.822 28.738 0.078 0.000 1.257 251 Q HN 0.678 nan 8.270 nan 0.000 0.462 252 S N 0.782 116.504 115.700 0.037 0.000 2.593 252 S HA 0.168 4.644 4.470 0.010 0.000 0.269 252 S C 1.112 175.729 174.600 0.028 0.000 1.334 252 S CA -0.589 57.626 58.200 0.025 0.000 1.015 252 S CB 0.450 63.656 63.200 0.011 0.000 0.912 252 S HN 0.616 nan 8.310 nan 0.000 0.541 253 I N 1.064 121.648 120.570 0.023 0.000 2.179 253 I HA -0.170 4.006 4.170 0.010 0.000 0.242 253 I C 2.418 178.560 176.117 0.041 0.000 1.088 253 I CA 1.520 62.847 61.300 0.045 0.000 1.357 253 I CB -0.658 37.359 38.000 0.028 0.000 1.051 253 I HN 0.651 nan 8.210 nan 0.000 0.409 254 E N 0.931 121.141 120.200 0.017 0.000 2.058 254 E HA -0.262 4.094 4.350 0.010 0.000 0.194 254 E C 1.954 178.573 176.600 0.031 0.000 0.997 254 E CA 1.185 57.597 56.400 0.021 0.000 0.801 254 E CB -0.367 29.335 29.700 0.003 0.000 0.746 254 E HN 0.450 nan 8.360 nan 0.000 0.450 255 E N 0.472 120.687 120.200 0.025 0.000 2.070 255 E HA -0.221 4.135 4.350 0.010 0.000 0.197 255 E C 1.942 178.568 176.600 0.044 0.000 1.004 255 E CA 1.152 57.568 56.400 0.026 0.000 0.805 255 E CB -0.127 29.587 29.700 0.023 0.000 0.744 255 E HN 0.236 nan 8.360 nan 0.000 0.451 256 L N 0.462 121.715 121.223 0.049 0.000 2.093 256 L HA -0.172 4.174 4.340 0.010 0.000 0.208 256 L C 2.465 179.465 176.870 0.216 0.000 1.085 256 L CA 1.208 56.107 54.840 0.098 0.000 0.755 256 L CB -0.416 41.615 42.059 -0.046 0.000 0.904 256 L HN 0.169 nan 8.230 nan 0.000 0.435 257 E N -0.032 120.239 120.200 0.120 0.000 2.051 257 E HA -0.273 4.083 4.350 0.010 0.000 0.192 257 E C 2.254 178.923 176.600 0.115 0.000 0.991 257 E CA 1.240 57.706 56.400 0.110 0.000 0.799 257 E CB -0.068 29.673 29.700 0.068 0.000 0.748 257 E HN 0.254 nan 8.360 nan 0.000 0.449 258 R N 1.376 121.920 120.500 0.073 0.000 2.070 258 R HA -0.174 4.172 4.340 0.010 0.000 0.233 258 R C 2.251 178.567 176.300 0.026 0.000 1.137 258 R CA 1.814 57.939 56.100 0.042 0.000 0.945 258 R CB -0.288 30.024 30.300 0.021 0.000 0.845 258 R HN 0.085 nan 8.270 nan 0.000 0.430 259 Q N -1.334 118.473 119.800 0.012 0.000 2.443 259 Q HA -0.194 4.152 4.340 0.010 0.000 0.213 259 Q C 0.269 176.087 176.000 -0.304 0.000 0.982 259 Q CA 1.435 57.168 55.803 -0.117 0.000 0.894 259 Q CB 0.113 28.780 28.738 -0.119 0.000 0.947 259 Q HN 0.552 nan 8.270 nan 0.000 0.480 260 Y N -1.738 118.582 120.300 0.034 0.000 2.527 260 Y HA 0.105 4.660 4.550 0.009 0.000 0.247 260 Y C 1.393 177.310 175.900 0.029 0.000 1.138 260 Y CA -0.035 58.101 58.100 0.059 0.000 1.228 260 Y CB 0.568 39.090 38.460 0.103 0.000 1.252 260 Y HN 0.104 nan 8.280 nan 0.000 0.531 261 E N 1.429 121.692 120.200 0.105 0.000 2.257 261 E HA -0.246 4.110 4.350 0.010 0.000 0.229 261 E C 1.707 178.337 176.600 0.050 0.000 1.089 261 E CA 2.028 58.465 56.400 0.061 0.000 0.947 261 E CB -0.541 29.175 29.700 0.027 0.000 0.808 261 E HN 0.403 nan 8.360 nan 0.000 0.471 262 G N -0.260 108.565 108.800 0.043 0.000 4.644 262 G HA2 0.241 4.207 3.960 0.010 0.000 0.307 262 G HA3 0.241 4.207 3.960 0.010 0.000 0.307 262 G C -0.615 174.314 174.900 0.047 0.000 1.331 262 G CA -0.585 44.533 45.100 0.029 0.000 1.059 262 G HN -0.081 nan 8.290 nan 0.000 0.590 263 K N 0.029 120.487 120.400 0.096 0.000 2.350 263 K HA 0.701 5.027 4.320 0.010 0.000 0.241 263 K C 0.079 176.731 176.600 0.088 0.000 0.994 263 K CA -0.750 55.622 56.287 0.141 0.000 0.839 263 K CB 2.296 34.986 32.500 0.317 0.000 1.244 263 K HN 0.135 nan 8.250 nan 0.000 0.443 264 G N -0.269 108.576 108.800 0.075 0.000 2.521 264 G HA2 0.322 4.288 3.960 0.010 0.000 0.323 264 G HA3 0.322 4.288 3.960 0.010 0.000 0.323 264 G C -0.120 174.858 174.900 0.129 0.000 1.211 264 G CA -0.349 44.725 45.100 -0.044 0.000 0.979 264 G HN 0.421 nan 8.290 nan 0.000 0.490 265 Y N 0.488 120.815 120.300 0.046 0.000 2.497 265 Y HA 0.018 4.574 4.550 0.010 0.000 0.292 265 Y C 2.687 178.672 175.900 0.141 0.000 1.137 265 Y CA 0.290 58.439 58.100 0.082 0.000 1.285 265 Y CB -0.918 37.556 38.460 0.024 0.000 0.991 265 Y HN 0.506 nan 8.280 nan 0.000 0.556 266 G N 0.336 109.277 108.800 0.235 0.000 2.433 266 G HA2 -0.209 3.756 3.960 0.010 0.000 0.216 266 G HA3 -0.209 3.756 3.960 0.010 0.000 0.216 266 G C 1.806 176.811 174.900 0.176 0.000 1.186 266 G CA 1.915 47.116 45.100 0.168 0.000 0.779 266 G HN 0.380 nan 8.290 nan 0.000 0.543 267 V N -1.959 118.080 119.914 0.208 0.000 2.488 267 V HA 0.111 4.236 4.120 0.010 0.000 0.246 267 V C 2.420 178.685 176.094 0.284 0.000 1.046 267 V CA 1.551 63.985 62.300 0.222 0.000 1.053 267 V CB -0.884 31.081 31.823 0.237 0.000 0.679 267 V HN 0.205 nan 8.190 nan 0.000 0.458 268 F N 1.827 121.879 119.950 0.170 0.000 2.126 268 F HA -0.119 4.413 4.527 0.008 0.000 0.299 268 F C 2.389 178.223 175.800 0.056 0.000 1.096 268 F CA 2.397 60.409 58.000 0.020 0.000 1.255 268 F CB -0.275 38.646 39.000 -0.131 0.000 0.997 268 F HN 0.043 nan 8.300 nan 0.000 0.479 269 K N 0.064 120.545 120.400 0.136 0.000 2.057 269 K HA -0.093 4.233 4.320 0.010 0.000 0.206 269 K C 2.320 178.882 176.600 -0.064 0.000 1.050 269 K CA 1.080 57.365 56.287 -0.005 0.000 0.935 269 K CB -0.556 31.998 32.500 0.091 0.000 0.715 269 K HN 0.354 nan 8.250 nan 0.000 0.439 270 A N 1.801 124.627 122.820 0.010 0.000 1.978 270 A HA -0.214 4.111 4.320 0.010 0.000 0.220 270 A C 1.540 179.102 177.584 -0.035 0.000 1.170 270 A CA 1.950 53.986 52.037 -0.001 0.000 0.636 270 A CB -0.345 18.680 19.000 0.042 0.000 0.810 270 A HN 0.193 nan 8.150 nan 0.000 0.448 271 D N -0.711 119.671 120.400 -0.030 0.000 2.123 271 D HA -0.067 4.579 4.640 0.010 0.000 0.200 271 D C 1.865 178.016 176.300 -0.249 0.000 0.976 271 D CA 1.017 54.997 54.000 -0.033 0.000 0.831 271 D CB -0.385 40.524 40.800 0.182 0.000 0.974 271 D HN 0.335 nan 8.370 nan 0.000 0.469 272 L N 1.049 122.011 121.223 -0.436 0.000 2.017 272 L HA -0.102 4.244 4.340 0.010 0.000 0.208 272 L C 2.127 178.770 176.870 -0.378 0.000 1.073 272 L CA 1.838 56.284 54.840 -0.656 0.000 0.745 272 L CB -0.731 40.954 42.059 -0.624 0.000 0.894 272 L HN -0.019 nan 8.230 nan 0.000 0.432 273 A N -1.164 121.514 122.820 -0.236 0.000 1.917 273 A HA -0.268 4.058 4.320 0.010 0.000 0.219 273 A C 2.191 179.691 177.584 -0.141 0.000 1.182 273 A CA 1.949 53.893 52.037 -0.154 0.000 0.633 273 A CB -0.588 18.352 19.000 -0.099 0.000 0.819 273 A HN 0.616 nan 8.150 nan 0.000 0.448 274 Q N -0.836 118.883 119.800 -0.136 0.000 2.123 274 Q HA -0.059 4.286 4.340 0.010 0.000 0.199 274 Q C 2.293 178.219 176.000 -0.124 0.000 0.966 274 Q CA 1.472 57.213 55.803 -0.103 0.000 0.845 274 Q CB -0.941 27.756 28.738 -0.068 0.000 0.907 274 Q HN 0.609 nan 8.270 nan 0.000 0.439 275 V N -0.022 119.777 119.914 -0.193 0.000 2.913 275 V HA -0.112 4.014 4.120 0.010 0.000 0.260 275 V C 1.895 177.889 176.094 -0.167 0.000 1.098 275 V CA 0.939 63.124 62.300 -0.192 0.000 1.121 275 V CB -0.124 31.509 31.823 -0.316 0.000 0.714 275 V HN 0.077 nan 8.190 nan 0.000 0.487 276 V N 0.122 119.931 119.914 -0.175 0.000 2.379 276 V HA -0.084 4.042 4.120 0.010 0.000 0.243 276 V C 2.352 178.384 176.094 -0.104 0.000 1.035 276 V CA 2.156 64.376 62.300 -0.133 0.000 1.035 276 V CB -0.291 31.455 31.823 -0.130 0.000 0.673 276 V HN 0.479 nan 8.190 nan 0.000 0.457 277 I N 0.008 120.522 120.570 -0.094 0.000 2.194 277 I HA -0.250 3.926 4.170 0.010 0.000 0.246 277 I C 2.615 178.696 176.117 -0.060 0.000 1.093 277 I CA 1.403 62.661 61.300 -0.070 0.000 1.355 277 I CB -0.314 37.650 38.000 -0.060 0.000 1.046 277 I HN 0.311 nan 8.210 nan 0.000 0.413 278 E N 0.464 120.628 120.200 -0.060 0.000 2.110 278 E HA -0.150 4.206 4.350 0.010 0.000 0.193 278 E C 2.230 178.806 176.600 -0.040 0.000 0.988 278 E CA 1.448 57.823 56.400 -0.042 0.000 0.804 278 E CB -0.494 29.183 29.700 -0.038 0.000 0.745 278 E HN 0.371 nan 8.360 nan 0.000 0.458 279 T N 0.626 115.147 114.554 -0.055 0.000 2.904 279 T HA 0.010 4.365 4.350 0.010 0.000 0.267 279 T C 1.812 176.454 174.700 -0.096 0.000 1.059 279 T CA 0.668 62.734 62.100 -0.056 0.000 1.137 279 T CB -0.012 68.825 68.868 -0.053 0.000 0.879 279 T HN 0.094 nan 8.240 nan 0.000 0.467 280 L N 0.022 121.180 121.223 -0.109 0.000 2.307 280 L HA 0.184 4.529 4.340 0.010 0.000 0.211 280 L C 2.730 179.563 176.870 -0.062 0.000 1.099 280 L CA 0.355 55.118 54.840 -0.127 0.000 0.816 280 L CB -0.482 41.498 42.059 -0.133 0.000 0.952 280 L HN 0.116 nan 8.230 nan 0.000 0.455 281 R N 1.061 121.539 120.500 -0.036 0.000 2.179 281 R HA -0.217 4.129 4.340 0.010 0.000 0.238 281 R C -0.362 175.951 176.300 0.022 0.000 1.119 281 R CA 2.762 58.860 56.100 -0.004 0.000 0.915 281 R CB -1.393 28.902 30.300 -0.008 0.000 0.870 281 R HN 0.238 nan 8.270 nan 0.000 0.432 282 P HA -0.167 nan 4.420 nan 0.000 0.218 282 P C 1.441 178.785 177.300 0.075 0.000 1.148 282 P CA 1.558 64.686 63.100 0.047 0.000 0.822 282 P CB -0.176 31.547 31.700 0.038 0.000 0.784 283 I N -0.302 120.291 120.570 0.039 0.000 2.202 283 I HA -0.223 3.952 4.170 0.010 0.000 0.242 283 I C 2.806 178.991 176.117 0.113 0.000 1.091 283 I CA 1.463 62.792 61.300 0.048 0.000 1.368 283 I CB -0.715 37.243 38.000 -0.069 0.000 1.058 283 I HN -0.065 nan 8.210 nan 0.000 0.410 284 Q N 0.481 120.335 119.800 0.090 0.000 2.234 284 Q HA -0.213 4.133 4.340 0.010 0.000 0.206 284 Q C 1.989 178.217 176.000 0.380 0.000 0.980 284 Q CA 1.450 57.369 55.803 0.193 0.000 0.869 284 Q CB 0.071 28.896 28.738 0.146 0.000 0.912 284 Q HN 0.521 nan 8.270 nan 0.000 0.436 285 E N -0.021 120.329 120.200 0.251 0.000 2.005 285 E HA -0.119 4.237 4.350 0.010 0.000 0.191 285 E C 1.985 178.758 176.600 0.289 0.000 0.987 285 E CA 0.581 57.125 56.400 0.240 0.000 0.814 285 E CB -0.120 29.654 29.700 0.124 0.000 0.772 285 E HN 0.216 nan 8.360 nan 0.000 0.453 286 R N 0.093 120.746 120.500 0.255 0.000 2.174 286 R HA -0.236 4.109 4.340 0.010 0.000 0.253 286 R C 2.349 178.893 176.300 0.405 0.000 1.165 286 R CA 1.742 58.036 56.100 0.324 0.000 0.984 286 R CB -0.488 30.004 30.300 0.321 0.000 0.873 286 R HN 0.318 nan 8.270 nan 0.000 0.456 287 Y N 0.540 120.968 120.300 0.214 0.000 2.133 287 Y HA -0.226 4.330 4.550 0.010 0.000 0.287 287 Y C 1.979 177.924 175.900 0.076 0.000 1.134 287 Y CA 1.820 59.991 58.100 0.117 0.000 1.133 287 Y CB -0.392 38.050 38.460 -0.031 0.000 0.987 287 Y HN 0.092 nan 8.280 nan 0.000 0.502 288 H N -1.723 117.387 119.070 0.067 0.000 2.423 288 H HA -0.104 4.457 4.556 0.010 0.000 0.297 288 H C 2.032 177.343 175.328 -0.029 0.000 1.075 288 H CA 1.745 57.751 56.048 -0.070 0.000 1.342 288 H CB -0.338 29.466 29.762 0.069 0.000 1.395 288 H HN 0.557 nan 8.280 nan 0.000 0.530 289 H N -0.662 118.445 119.070 0.062 0.000 2.267 289 H HA -0.195 4.367 4.556 0.009 0.000 0.297 289 H C 1.819 177.098 175.328 -0.082 0.000 1.080 289 H CA 1.944 57.954 56.048 -0.063 0.000 1.278 289 H CB -0.933 28.732 29.762 -0.161 0.000 1.365 289 H HN 0.429 nan 8.280 nan 0.000 0.489 290 W N 0.129 121.092 121.300 -0.562 0.000 2.338 290 W HA -0.215 4.451 4.660 0.010 0.000 0.304 290 W C 2.646 178.960 176.519 -0.342 0.000 1.212 290 W CA 0.843 57.856 57.345 -0.554 0.000 1.264 290 W CB -0.194 29.031 29.460 -0.391 0.000 1.142 290 W HN 0.223 nan 8.180 nan 0.000 0.512 291 M N 0.527 120.043 119.600 -0.139 0.000 2.082 291 M HA -0.243 4.243 4.480 0.010 0.000 0.258 291 M C 2.024 178.276 176.300 -0.080 0.000 1.071 291 M CA 2.317 57.493 55.300 -0.206 0.000 1.103 291 M CB -1.706 30.641 32.600 -0.423 0.000 1.307 291 M HN 0.279 nan 8.290 nan 0.000 0.409 292 E N -1.270 118.903 120.200 -0.045 0.000 2.371 292 E HA 0.015 4.370 4.350 0.010 0.000 0.194 292 E C 0.731 177.338 176.600 0.011 0.000 1.012 292 E CA 0.175 56.573 56.400 -0.004 0.000 0.860 292 E CB -0.097 29.614 29.700 0.019 0.000 0.811 292 E HN 0.205 nan 8.360 nan 0.000 0.502 293 S N 1.383 117.086 115.700 0.005 0.000 2.549 293 S HA -0.033 4.443 4.470 0.010 0.000 0.279 293 S C 0.964 175.588 174.600 0.040 0.000 1.321 293 S CA -0.235 57.973 58.200 0.013 0.000 1.054 293 S CB 0.924 64.082 63.200 -0.071 0.000 0.899 293 S HN 0.435 nan 8.310 nan 0.000 0.497 294 E N 3.002 123.226 120.200 0.039 0.000 2.418 294 E HA -0.064 4.292 4.350 0.010 0.000 0.197 294 E C 1.010 177.656 176.600 0.077 0.000 1.026 294 E CA 0.410 56.838 56.400 0.047 0.000 0.862 294 E CB -0.041 29.680 29.700 0.034 0.000 0.799 294 E HN 0.610 nan 8.360 nan 0.000 0.518 295 E N 0.825 121.084 120.200 0.098 0.000 2.265 295 E HA -0.143 4.213 4.350 0.010 0.000 0.196 295 E C 1.869 178.631 176.600 0.271 0.000 0.996 295 E CA 0.350 56.849 56.400 0.164 0.000 0.832 295 E CB -0.090 29.696 29.700 0.144 0.000 0.756 295 E HN 0.311 nan 8.360 nan 0.000 0.491 296 L N 1.658 123.047 121.223 0.276 0.000 1.989 296 L HA -0.225 4.121 4.340 0.010 0.000 0.211 296 L C 1.302 178.211 176.870 0.065 0.000 1.071 296 L CA 2.175 57.127 54.840 0.187 0.000 0.749 296 L CB -0.647 41.482 42.059 0.116 0.000 0.890 296 L HN -0.046 nan 8.230 nan 0.000 0.431 297 D N -1.091 119.342 120.400 0.056 0.000 2.123 297 D HA -0.204 4.442 4.640 0.010 0.000 0.196 297 D C 2.259 178.584 176.300 0.043 0.000 0.992 297 D CA 1.287 55.307 54.000 0.033 0.000 0.833 297 D CB -0.088 40.729 40.800 0.028 0.000 0.954 297 D HN 0.171 nan 8.370 nan 0.000 0.455 298 R N 0.130 120.669 120.500 0.065 0.000 2.091 298 R HA -0.093 4.253 4.340 0.010 0.000 0.238 298 R C 2.084 178.421 176.300 0.063 0.000 1.136 298 R CA 0.616 56.755 56.100 0.065 0.000 0.959 298 R CB -0.510 29.838 30.300 0.079 0.000 0.856 298 R HN 0.098 nan 8.270 nan 0.000 0.437 299 V N 0.534 120.491 119.914 0.071 0.000 2.358 299 V HA -0.214 3.911 4.120 0.010 0.000 0.246 299 V C 2.143 178.245 176.094 0.013 0.000 1.047 299 V CA 1.644 63.966 62.300 0.037 0.000 1.035 299 V CB -0.397 31.412 31.823 -0.023 0.000 0.658 299 V HN 0.286 nan 8.190 nan 0.000 0.452 300 L N -0.346 120.879 121.223 0.004 0.000 2.056 300 L HA -0.162 4.184 4.340 0.010 0.000 0.207 300 L C 2.394 179.291 176.870 0.046 0.000 1.078 300 L CA 1.458 56.309 54.840 0.017 0.000 0.749 300 L CB -0.755 41.303 42.059 -0.001 0.000 0.901 300 L HN 0.321 nan 8.230 nan 0.000 0.433 301 D N 0.092 120.515 120.400 0.039 0.000 2.104 301 D HA -0.248 4.398 4.640 0.010 0.000 0.194 301 D C 2.012 178.335 176.300 0.039 0.000 0.994 301 D CA 1.300 55.324 54.000 0.039 0.000 0.830 301 D CB -0.094 40.727 40.800 0.034 0.000 0.959 301 D HN 0.338 nan 8.370 nan 0.000 0.452 302 E N 0.059 120.282 120.200 0.038 0.000 2.409 302 E HA -0.073 4.283 4.350 0.010 0.000 0.198 302 E C 1.903 178.522 176.600 0.031 0.000 1.024 302 E CA 0.712 57.131 56.400 0.032 0.000 0.861 302 E CB -0.058 29.663 29.700 0.034 0.000 0.788 302 E HN 0.268 nan 8.360 nan 0.000 0.521 303 G N 0.809 109.640 108.800 0.050 0.000 2.395 303 G HA2 -0.172 3.794 3.960 0.010 0.000 0.214 303 G HA3 -0.172 3.794 3.960 0.010 0.000 0.214 303 G C 1.585 176.500 174.900 0.024 0.000 1.177 303 G CA 0.681 45.829 45.100 0.079 0.000 0.794 303 G HN 0.359 nan 8.290 nan 0.000 0.532 304 A N 1.149 124.008 122.820 0.065 0.000 1.849 304 A HA -0.123 4.203 4.320 0.010 0.000 0.217 304 A C 2.065 179.631 177.584 -0.030 0.000 1.202 304 A CA 2.161 54.219 52.037 0.034 0.000 0.629 304 A CB -0.823 18.217 19.000 0.066 0.000 0.834 304 A HN 0.425 nan 8.150 nan 0.000 0.447 305 E N -0.426 119.774 120.200 -0.001 0.000 2.095 305 E HA -0.295 4.061 4.350 0.010 0.000 0.212 305 E C 2.172 178.763 176.600 -0.015 0.000 1.044 305 E CA 2.044 58.442 56.400 -0.003 0.000 0.857 305 E CB -0.247 29.459 29.700 0.009 0.000 0.764 305 E HN 0.599 nan 8.360 nan 0.000 0.462 306 K N -0.045 120.344 120.400 -0.018 0.000 2.057 306 K HA -0.141 4.185 4.320 0.010 0.000 0.207 306 K C 2.180 178.774 176.600 -0.010 0.000 1.049 306 K CA 1.043 57.330 56.287 -0.001 0.000 0.931 306 K CB -0.155 32.350 32.500 0.008 0.000 0.714 306 K HN 0.095 nan 8.250 nan 0.000 0.440 307 A N 1.827 124.542 122.820 -0.175 0.000 1.845 307 A HA -0.247 4.078 4.320 0.010 0.000 0.215 307 A C 1.959 179.521 177.584 -0.037 0.000 1.195 307 A CA 2.019 53.860 52.037 -0.326 0.000 0.616 307 A CB -0.906 17.324 19.000 -1.284 0.000 0.832 307 A HN 0.347 nan 8.150 nan 0.000 0.443 308 N N -0.675 117.985 118.700 -0.066 0.000 2.094 308 N HA -0.223 4.523 4.740 0.010 0.000 0.191 308 N C 1.980 177.479 175.510 -0.019 0.000 1.023 308 N CA 1.584 54.623 53.050 -0.018 0.000 0.857 308 N CB -0.220 38.263 38.487 -0.006 0.000 1.013 308 N HN 0.333 nan 8.380 nan 0.000 0.426 309 R N 0.238 120.736 120.500 -0.004 0.000 2.117 309 R HA -0.106 4.240 4.340 0.010 0.000 0.243 309 R C 1.506 177.805 176.300 -0.003 0.000 1.143 309 R CA 1.333 57.434 56.100 0.002 0.000 0.968 309 R CB -0.532 29.779 30.300 0.019 0.000 0.863 309 R HN 0.239 nan 8.270 nan 0.000 0.444 310 V N 0.168 120.095 119.914 0.021 0.000 2.500 310 V HA -0.018 4.108 4.120 0.010 0.000 0.243 310 V C 2.524 178.516 176.094 -0.171 0.000 1.039 310 V CA 1.234 63.526 62.300 -0.013 0.000 1.053 310 V CB -0.654 31.240 31.823 0.119 0.000 0.695 310 V HN 0.368 nan 8.190 nan 0.000 0.463 311 A N 0.371 123.040 122.820 -0.251 0.000 1.859 311 A HA -0.254 4.071 4.320 0.010 0.000 0.217 311 A C 2.491 179.923 177.584 -0.253 0.000 1.198 311 A CA 2.573 54.358 52.037 -0.421 0.000 0.629 311 A CB -1.048 17.741 19.000 -0.352 0.000 0.830 311 A HN 0.478 nan 8.150 nan 0.000 0.446 312 S N -0.417 115.194 115.700 -0.149 0.000 2.380 312 S HA -0.261 4.215 4.470 0.010 0.000 0.229 312 S C 1.981 176.516 174.600 -0.108 0.000 1.043 312 S CA 1.937 60.074 58.200 -0.106 0.000 1.038 312 S CB -0.374 62.788 63.200 -0.064 0.000 0.872 312 S HN 0.786 nan 8.310 nan 0.000 0.456 313 E N 1.204 121.340 120.200 -0.106 0.000 2.051 313 E HA -0.168 4.188 4.350 0.010 0.000 0.192 313 E C 1.994 178.518 176.600 -0.126 0.000 0.991 313 E CA 1.330 57.672 56.400 -0.096 0.000 0.799 313 E CB -0.413 29.242 29.700 -0.076 0.000 0.748 313 E HN 0.374 nan 8.360 nan 0.000 0.449 314 M N -0.175 119.323 119.600 -0.170 0.000 2.159 314 M HA -0.062 4.424 4.480 0.010 0.000 0.263 314 M C 1.945 178.129 176.300 -0.194 0.000 1.063 314 M CA 1.263 56.444 55.300 -0.198 0.000 1.110 314 M CB -0.279 32.181 32.600 -0.234 0.000 1.374 314 M HN 0.138 nan 8.290 nan 0.000 0.411 315 V N -0.154 119.654 119.914 -0.178 0.000 2.295 315 V HA -0.278 3.848 4.120 0.010 0.000 0.246 315 V C 2.511 178.538 176.094 -0.111 0.000 1.049 315 V CA 2.088 64.304 62.300 -0.141 0.000 1.024 315 V CB -0.723 31.025 31.823 -0.124 0.000 0.648 315 V HN 0.435 nan 8.190 nan 0.000 0.447 316 R N 0.414 120.854 120.500 -0.100 0.000 2.103 316 R HA -0.185 4.160 4.340 0.010 0.000 0.242 316 R C 2.270 178.520 176.300 -0.085 0.000 1.142 316 R CA 1.831 57.884 56.100 -0.078 0.000 0.960 316 R CB -0.392 29.866 30.300 -0.069 0.000 0.858 316 R HN 0.480 nan 8.270 nan 0.000 0.439 317 K N -0.860 119.473 120.400 -0.112 0.000 2.097 317 K HA -0.058 4.268 4.320 0.010 0.000 0.205 317 K C 2.116 178.640 176.600 -0.128 0.000 1.050 317 K CA 1.613 57.827 56.287 -0.121 0.000 0.938 317 K CB -0.054 32.351 32.500 -0.158 0.000 0.718 317 K HN 0.181 nan 8.250 nan 0.000 0.442 318 M N 0.535 120.039 119.600 -0.160 0.000 2.099 318 M HA -0.169 4.317 4.480 0.010 0.000 0.262 318 M C 1.877 178.143 176.300 -0.057 0.000 1.067 318 M CA 1.620 56.849 55.300 -0.118 0.000 1.124 318 M CB -0.167 32.338 32.600 -0.159 0.000 1.353 318 M HN 0.115 nan 8.290 nan 0.000 0.410 319 E N -0.119 120.044 120.200 -0.062 0.000 2.118 319 E HA -0.269 4.087 4.350 0.010 0.000 0.195 319 E C 2.021 178.587 176.600 -0.057 0.000 0.992 319 E CA 1.186 57.558 56.400 -0.047 0.000 0.804 319 E CB -0.115 29.564 29.700 -0.035 0.000 0.741 319 E HN 0.368 nan 8.360 nan 0.000 0.458 320 Q N 0.663 120.428 119.800 -0.058 0.000 2.002 320 Q HA -0.179 4.167 4.340 0.010 0.000 0.204 320 Q C 1.999 177.967 176.000 -0.054 0.000 0.988 320 Q CA 2.138 57.913 55.803 -0.047 0.000 0.843 320 Q CB -0.466 28.245 28.738 -0.044 0.000 0.908 320 Q HN 0.274 nan 8.270 nan 0.000 0.420 321 A N -0.028 122.743 122.820 -0.082 0.000 1.858 321 A HA -0.193 4.133 4.320 0.010 0.000 0.216 321 A C 2.012 179.404 177.584 -0.321 0.000 1.190 321 A CA 2.001 53.956 52.037 -0.136 0.000 0.617 321 A CB -0.635 18.274 19.000 -0.153 0.000 0.827 321 A HN 0.462 nan 8.150 nan 0.000 0.443 322 M N -1.619 117.682 119.600 -0.497 0.000 2.267 322 M HA -0.048 4.438 4.480 0.010 0.000 0.263 322 M C 1.676 177.924 176.300 -0.086 0.000 1.063 322 M CA 1.553 56.600 55.300 -0.421 0.000 1.090 322 M CB -1.358 31.098 32.600 -0.240 0.000 1.392 322 M HN 0.953 nan 8.290 nan 0.000 0.422 323 G N 0.724 109.491 108.800 -0.055 0.000 2.144 323 G HA2 -0.198 3.768 3.960 0.010 0.000 0.218 323 G HA3 -0.198 3.768 3.960 0.010 0.000 0.218 323 G C 0.145 175.044 174.900 -0.001 0.000 0.988 323 G CA -0.147 44.950 45.100 -0.005 0.000 0.659 323 G HN 0.391 nan 8.290 nan 0.000 0.522 324 L N 0.074 121.292 121.223 -0.008 0.000 2.475 324 L HA 0.539 4.884 4.340 0.010 0.000 0.250 324 L C 2.059 178.928 176.870 -0.002 0.000 1.224 324 L CA 0.491 55.335 54.840 0.006 0.000 0.821 324 L CB -0.190 41.878 42.059 0.015 0.000 1.141 324 L HN 0.867 nan 8.230 nan 0.000 0.494 325 G N 0.649 109.449 108.800 -0.001 0.000 2.578 325 G HA2 -0.295 3.671 3.960 0.010 0.000 0.313 325 G HA3 -0.295 3.671 3.960 0.010 0.000 0.313 325 G C 0.047 174.943 174.900 -0.007 0.000 1.324 325 G CA 0.231 45.327 45.100 -0.007 0.000 0.955 325 G HN 0.659 nan 8.290 nan 0.000 0.541 326 R N 0.000 120.494 120.500 -0.010 0.000 2.786 326 R HA 0.000 4.346 4.340 0.010 0.000 0.208 326 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 326 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535