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 3fi0_1_C DATA FIRST_RESID 2 DATA SEQUENCE KTIFSGIQXX XXXTIGNYIG ALRQFVELQH EYNCYFCIVD QHAITVWQDP DATA SEQUENCE HELRQNIRRL AALYLAVGID PTQATLFIQS EVPAHAQAAW XLQCIVYIGE DATA SEQUENCE LERXTQXXXX XXXXXXVSAG LLTYPPLXAA DILLYNTDIV PVGEDQKQHI DATA SEQUENCE ELTRDLAERF NKRYGELFTI PEARIPXXXX RIXSLVDPTK KXSKSDPNPK DATA SEQUENCE AYITLLDDAK TIEKKIKSXX XXSEGTIRYX XXXXXGISNL LNIYSTLSGQ DATA SEQUENCE SIEELERQYE GKGYGVFKAD LAQVVIETLR PIQERYHHWX ESEELDRVLD DATA SEQUENCE EGAEKANRVA SEXVRKXEQA XGLGR 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.782 176.600 0.303 0.000 0.988 2 K CA 0.000 56.423 56.287 0.226 0.000 0.838 2 K CB 0.000 32.692 32.500 0.320 0.000 1.064 3 T N 2.509 117.215 114.554 0.254 0.000 2.794 3 T HA 0.565 4.916 4.350 0.001 0.000 0.280 3 T C -0.355 174.475 174.700 0.216 0.000 0.987 3 T CA -0.516 61.740 62.100 0.259 0.000 0.993 3 T CB 0.406 69.440 68.868 0.278 0.000 0.939 3 T HN 0.260 nan 8.240 nan 0.000 0.449 4 I N 3.403 124.082 120.570 0.183 0.000 2.406 4 I HA 0.465 4.636 4.170 0.001 0.000 0.290 4 I C -1.032 175.140 176.117 0.092 0.000 0.999 4 I CA -0.854 60.501 61.300 0.091 0.000 1.124 4 I CB 1.524 39.525 38.000 0.001 0.000 1.289 4 I HN 0.535 nan 8.210 nan 0.000 0.441 5 F N 5.600 125.529 119.950 -0.034 0.000 2.467 5 F HA 0.532 5.060 4.527 0.001 0.000 0.336 5 F C -0.174 175.553 175.800 -0.122 0.000 1.123 5 F CA -0.258 57.702 58.000 -0.067 0.000 0.964 5 F CB 1.682 40.674 39.000 -0.014 0.000 1.136 5 F HN 0.343 nan 8.300 nan 0.000 0.447 6 S N 3.836 119.128 115.700 -0.680 0.000 2.561 6 S HA 0.741 5.212 4.470 0.001 0.000 0.303 6 S C -0.425 173.870 174.600 -0.508 0.000 1.110 6 S CA -0.443 57.507 58.200 -0.417 0.000 1.034 6 S CB 1.011 63.982 63.200 -0.381 0.000 1.010 6 S HN 1.037 nan 8.310 nan 0.000 0.482 7 G N 4.546 113.237 108.800 -0.182 0.000 2.370 7 G HA2 0.576 4.537 3.960 0.001 0.000 0.317 7 G HA3 0.576 4.537 3.960 0.001 0.000 0.317 7 G C -0.514 174.299 174.900 -0.144 0.000 1.162 7 G CA -0.542 44.480 45.100 -0.130 0.000 0.922 7 G HN 0.673 nan 8.290 nan 0.000 0.454 8 I N 1.685 122.126 120.570 -0.215 0.000 2.377 8 I HA 0.331 4.501 4.170 0.001 0.000 0.293 8 I C 0.153 176.167 176.117 -0.172 0.000 0.987 8 I CA -1.047 60.133 61.300 -0.200 0.000 1.185 8 I CB 1.345 39.148 38.000 -0.328 0.000 1.341 8 I HN 0.331 nan 8.210 nan 0.000 0.455 16 I N -0.848 119.770 120.570 0.079 0.000 3.419 16 I HA 0.406 4.576 4.170 0.001 0.000 0.286 16 I C 2.009 178.226 176.117 0.166 0.000 1.268 16 I CA 0.824 62.209 61.300 0.142 0.000 1.414 16 I CB -0.736 37.323 38.000 0.098 0.000 1.074 16 I HN 0.741 nan 8.210 nan 0.000 0.457 17 G N 1.721 110.585 108.800 0.106 0.000 2.408 17 G HA2 -0.268 3.693 3.960 0.001 0.000 0.217 17 G HA3 -0.268 3.693 3.960 0.001 0.000 0.217 17 G C 1.377 176.320 174.900 0.071 0.000 1.150 17 G CA 0.735 45.884 45.100 0.082 0.000 0.776 17 G HN 0.342 nan 8.290 nan 0.000 0.542 18 N N -0.143 118.600 118.700 0.071 0.000 2.061 18 N HA -0.182 4.559 4.740 0.001 0.000 0.193 18 N C 1.830 177.393 175.510 0.087 0.000 1.030 18 N CA 1.132 54.223 53.050 0.069 0.000 0.856 18 N CB -0.473 38.047 38.487 0.056 0.000 1.023 18 N HN 0.388 nan 8.380 nan 0.000 0.424 19 Y N 0.531 120.818 120.300 -0.021 0.000 2.333 19 Y HA 0.001 4.551 4.550 0.001 0.000 0.290 19 Y C 1.816 177.706 175.900 -0.016 0.000 1.144 19 Y CA 1.280 59.359 58.100 -0.036 0.000 1.228 19 Y CB -0.073 38.363 38.460 -0.040 0.000 0.985 19 Y HN 0.109 nan 8.280 nan 0.000 0.542 20 I N -1.470 119.055 120.570 -0.075 0.000 3.526 20 I HA 0.115 4.286 4.170 0.001 0.000 0.294 20 I C 2.384 178.448 176.117 -0.088 0.000 1.229 20 I CA 0.643 61.857 61.300 -0.142 0.000 1.408 20 I CB -0.380 37.607 38.000 -0.023 0.000 1.127 20 I HN 0.179 nan 8.210 nan 0.000 0.439 21 G N 0.782 109.566 108.800 -0.027 0.000 2.499 21 G HA2 0.018 3.979 3.960 0.001 0.000 0.213 21 G HA3 0.018 3.979 3.960 0.001 0.000 0.213 21 G C 1.529 176.432 174.900 0.007 0.000 1.230 21 G CA 1.015 46.114 45.100 -0.001 0.000 0.813 21 G HN 0.411 nan 8.290 nan 0.000 0.542 22 A N -1.394 121.463 122.820 0.061 0.000 2.066 22 A HA 0.501 4.822 4.320 0.001 0.000 0.198 22 A C 1.939 179.730 177.584 0.344 0.000 1.405 22 A CA 0.299 52.457 52.037 0.202 0.000 0.973 22 A CB -0.083 19.041 19.000 0.207 0.000 1.026 22 A HN 0.270 nan 8.150 nan 0.000 0.474 23 L N 0.159 121.463 121.223 0.135 0.000 2.240 23 L HA 0.207 4.548 4.340 0.001 0.000 0.211 23 L C 2.166 179.059 176.870 0.040 0.000 1.106 23 L CA 1.525 56.393 54.840 0.046 0.000 0.793 23 L CB -0.780 41.193 42.059 -0.144 0.000 0.927 23 L HN 0.437 nan 8.230 nan 0.000 0.446 24 R N -1.148 119.302 120.500 -0.083 0.000 2.073 24 R HA -0.151 4.190 4.340 0.001 0.000 0.229 24 R C 2.159 178.394 176.300 -0.109 0.000 1.120 24 R CA 1.074 57.058 56.100 -0.193 0.000 0.967 24 R CB 0.032 30.122 30.300 -0.350 0.000 0.862 24 R HN 0.283 nan 8.270 nan 0.000 0.436 25 Q N -0.672 119.028 119.800 -0.166 0.000 2.197 25 Q HA -0.163 4.178 4.340 0.001 0.000 0.207 25 Q C 1.496 177.362 176.000 -0.223 0.000 0.984 25 Q CA 1.778 57.403 55.803 -0.297 0.000 0.869 25 Q CB -0.185 28.200 28.738 -0.589 0.000 0.906 25 Q HN 0.340 nan 8.270 nan 0.000 0.426 26 F N -1.475 118.478 119.950 0.006 0.000 2.664 26 F HA 0.009 4.536 4.527 0.001 0.000 0.296 26 F C 1.894 177.718 175.800 0.041 0.000 1.125 26 F CA -0.004 58.038 58.000 0.071 0.000 1.444 26 F CB -0.088 39.016 39.000 0.173 0.000 1.114 26 F HN -0.161 nan 8.300 nan 0.000 0.576 27 V N 0.226 120.226 119.914 0.144 0.000 2.527 27 V HA -0.298 3.823 4.120 0.001 0.000 0.255 27 V C 1.449 177.646 176.094 0.171 0.000 1.081 27 V CA 2.263 64.622 62.300 0.099 0.000 1.092 27 V CB -0.593 31.273 31.823 0.072 0.000 0.673 27 V HN 0.419 nan 8.190 nan 0.000 0.470 28 E N -1.645 118.670 120.200 0.192 0.000 2.541 28 E HA 0.218 4.569 4.350 0.001 0.000 0.219 28 E C 1.843 178.597 176.600 0.257 0.000 0.922 28 E CA -0.201 56.401 56.400 0.336 0.000 1.095 28 E CB 0.326 30.141 29.700 0.191 0.000 1.112 28 E HN 0.394 nan 8.360 nan 0.000 0.516 29 L N 1.958 123.283 121.223 0.171 0.000 2.201 29 L HA -0.162 4.179 4.340 0.001 0.000 0.212 29 L C 2.590 179.649 176.870 0.316 0.000 1.105 29 L CA 1.335 56.314 54.840 0.231 0.000 0.775 29 L CB -0.258 41.799 42.059 -0.004 0.000 0.913 29 L HN 0.260 nan 8.230 nan 0.000 0.440 30 Q N -1.436 118.488 119.800 0.207 0.000 2.439 30 Q HA -0.206 4.135 4.340 0.001 0.000 0.211 30 Q C 1.442 177.418 176.000 -0.041 0.000 0.978 30 Q CA 1.179 57.036 55.803 0.090 0.000 0.897 30 Q CB -0.224 28.510 28.738 -0.008 0.000 0.956 30 Q HN 0.578 nan 8.270 nan 0.000 0.483 31 H N 0.289 119.447 119.070 0.146 0.000 2.547 31 H HA 0.131 4.687 4.556 0.001 0.000 0.272 31 H C 0.909 176.266 175.328 0.049 0.000 0.971 31 H CA 0.838 56.936 56.048 0.084 0.000 1.245 31 H CB 0.755 30.554 29.762 0.062 0.000 1.440 31 H HN 0.407 nan 8.280 nan 0.000 0.540 32 E N -0.324 119.970 120.200 0.156 0.000 2.539 32 E HA 0.121 4.472 4.350 0.001 0.000 0.215 32 E C -0.379 176.075 176.600 -0.242 0.000 0.965 32 E CA -0.006 56.365 56.400 -0.048 0.000 1.019 32 E CB 0.779 30.415 29.700 -0.107 0.000 1.059 32 E HN 0.324 nan 8.360 nan 0.000 0.496 33 Y N 0.243 120.584 120.300 0.068 0.000 2.634 33 Y HA 0.313 4.864 4.550 0.001 0.000 0.340 33 Y C 0.225 176.147 175.900 0.036 0.000 1.058 33 Y CA -1.035 57.103 58.100 0.063 0.000 1.081 33 Y CB 1.339 39.850 38.460 0.086 0.000 1.295 33 Y HN -0.245 nan 8.280 nan 0.000 0.487 34 N N 1.178 120.014 118.700 0.225 0.000 2.500 34 N HA 0.391 5.132 4.740 0.001 0.000 0.236 34 N C -1.701 173.828 175.510 0.032 0.000 1.022 34 N CA -0.214 52.883 53.050 0.078 0.000 0.935 34 N CB 0.309 38.856 38.487 0.099 0.000 1.147 34 N HN 0.461 nan 8.380 nan 0.000 0.512 35 C N 3.381 122.612 119.300 -0.115 0.000 2.376 35 C HA 0.453 4.914 4.460 0.001 0.000 0.335 35 C C -0.639 173.982 174.990 -0.614 0.000 1.229 35 C CA -0.623 58.221 59.018 -0.290 0.000 1.867 35 C CB -0.463 27.134 27.740 -0.238 0.000 2.319 35 C HN 0.609 nan 8.230 nan 0.000 0.515 36 Y N 0.860 120.756 120.300 -0.674 0.000 2.350 36 Y HA 0.550 5.100 4.550 0.001 0.000 0.338 36 Y C -0.319 174.924 175.900 -1.095 0.000 0.961 36 Y CA -0.549 57.168 58.100 -0.639 0.000 1.100 36 Y CB 0.985 39.171 38.460 -0.456 0.000 1.179 36 Y HN 0.584 nan 8.280 nan 0.000 0.454 37 F N 2.716 122.533 119.950 -0.222 0.000 2.359 37 F HA 0.357 4.885 4.527 0.001 0.000 0.369 37 F C -0.149 175.297 175.800 -0.590 0.000 1.084 37 F CA -0.778 56.970 58.000 -0.421 0.000 1.096 37 F CB 0.792 39.602 39.000 -0.317 0.000 1.335 37 F HN 0.379 nan 8.300 nan 0.000 0.457 38 C N 5.993 124.861 119.300 -0.721 0.000 2.325 38 C HA 0.553 5.013 4.460 0.001 0.000 0.347 38 C C 0.506 175.141 174.990 -0.590 0.000 1.263 38 C CA -0.786 57.667 59.018 -0.941 0.000 1.806 38 C CB -0.910 26.400 27.740 -0.717 0.000 2.405 38 C HN 0.691 nan 8.230 nan 0.000 0.537 39 I N 7.562 127.791 120.570 -0.568 0.000 2.294 39 I HA 0.099 4.269 4.170 0.001 0.000 0.295 39 I C 0.666 176.610 176.117 -0.288 0.000 1.098 39 I CA -0.065 61.009 61.300 -0.377 0.000 1.277 39 I CB 0.688 38.494 38.000 -0.324 0.000 1.434 39 I HN 0.604 nan 8.210 nan 0.000 0.498 40 V N 2.858 122.660 119.914 -0.187 0.000 2.054 40 V HA 0.048 4.169 4.120 0.001 0.000 0.243 40 V C 1.113 177.179 176.094 -0.048 0.000 1.480 40 V CA -0.431 61.834 62.300 -0.058 0.000 1.440 40 V CB -0.700 31.207 31.823 0.141 0.000 1.489 40 V HN 0.758 nan 8.190 nan 0.000 0.502 41 D N 1.871 122.211 120.400 -0.101 0.000 2.264 41 D HA -0.212 4.428 4.640 0.001 0.000 0.208 41 D C 1.636 177.892 176.300 -0.074 0.000 0.966 41 D CA 1.097 55.046 54.000 -0.085 0.000 0.864 41 D CB 0.061 40.803 40.800 -0.096 0.000 0.933 41 D HN 0.650 nan 8.370 nan 0.000 0.499 42 Q N -0.758 118.986 119.800 -0.094 0.000 2.245 42 Q HA -0.040 4.301 4.340 0.001 0.000 0.201 42 Q C 1.635 177.556 176.000 -0.132 0.000 0.955 42 Q CA 0.679 56.409 55.803 -0.121 0.000 0.870 42 Q CB -0.108 28.537 28.738 -0.155 0.000 0.945 42 Q HN 0.547 nan 8.270 nan 0.000 0.461 43 H N -0.110 118.926 119.070 -0.055 0.000 2.436 43 H HA 0.033 4.590 4.556 0.001 0.000 0.294 43 H C 2.036 177.298 175.328 -0.110 0.000 1.048 43 H CA 0.906 56.907 56.048 -0.078 0.000 1.353 43 H CB 0.207 29.911 29.762 -0.096 0.000 1.414 43 H HN 0.281 nan 8.280 nan 0.000 0.536 44 A N 1.233 124.065 122.820 0.019 0.000 1.940 44 A HA -0.154 4.166 4.320 0.001 0.000 0.219 44 A C 2.081 179.646 177.584 -0.032 0.000 1.176 44 A CA 1.589 53.611 52.037 -0.025 0.000 0.631 44 A CB -0.899 18.078 19.000 -0.039 0.000 0.814 44 A HN 0.598 nan 8.150 nan 0.000 0.446 45 I N -1.610 118.934 120.570 -0.042 0.000 3.646 45 I HA -0.004 4.167 4.170 0.001 0.000 0.301 45 I C 1.603 177.698 176.117 -0.036 0.000 1.276 45 I CA 1.139 62.405 61.300 -0.056 0.000 1.254 45 I CB -0.832 37.122 38.000 -0.078 0.000 1.020 45 I HN 0.210 nan 8.210 nan 0.000 0.473 46 T N -0.467 114.075 114.554 -0.018 0.000 2.995 46 T HA 0.083 4.434 4.350 0.001 0.000 0.269 46 T C 0.852 175.563 174.700 0.019 0.000 1.091 46 T CA 0.601 62.704 62.100 0.005 0.000 1.128 46 T CB -0.697 68.162 68.868 -0.015 0.000 0.891 46 T HN 0.398 nan 8.240 nan 0.000 0.492 47 V N -4.023 115.901 119.914 0.017 0.000 3.046 47 V HA 0.554 4.675 4.120 0.001 0.000 0.316 47 V C -0.349 175.808 176.094 0.105 0.000 1.104 47 V CA -2.201 60.143 62.300 0.072 0.000 1.006 47 V CB 1.463 33.324 31.823 0.063 0.000 1.058 47 V HN 0.390 nan 8.190 nan 0.000 0.440 48 W N 2.774 124.070 121.300 -0.007 0.000 2.385 48 W HA 0.202 4.863 4.660 0.002 0.000 0.336 48 W C -0.631 175.883 176.519 -0.008 0.000 1.351 48 W CA 0.664 58.006 57.345 -0.004 0.000 1.295 48 W CB 0.536 29.996 29.460 -0.001 0.000 1.239 48 W HN 0.730 nan 8.180 nan 0.000 0.565 49 Q N 4.063 123.840 119.800 -0.039 0.000 2.353 49 Q HA 0.089 4.430 4.340 0.001 0.000 0.268 49 Q C -0.894 175.124 176.000 0.030 0.000 1.045 49 Q CA -0.832 55.002 55.803 0.052 0.000 0.811 49 Q CB 2.133 30.857 28.738 -0.024 0.000 1.305 49 Q HN 0.453 nan 8.270 nan 0.000 0.447 50 D N 2.756 123.262 120.400 0.177 0.000 2.371 50 D HA 0.111 4.752 4.640 0.001 0.000 0.256 50 D C -1.647 174.697 176.300 0.073 0.000 1.193 50 D CA -1.450 52.640 54.000 0.149 0.000 0.881 50 D CB 1.185 42.095 40.800 0.183 0.000 1.143 50 D HN 0.096 nan 8.370 nan 0.000 0.473 51 P HA -0.167 nan 4.420 nan 0.000 0.217 51 P C 1.071 178.401 177.300 0.049 0.000 1.150 51 P CA 0.983 64.095 63.100 0.019 0.000 0.832 51 P CB -0.006 31.702 31.700 0.014 0.000 0.787 52 H N -0.158 118.918 119.070 0.010 0.000 2.357 52 H HA -0.076 4.481 4.556 0.001 0.000 0.301 52 H C 1.745 177.082 175.328 0.015 0.000 1.082 52 H CA 1.247 57.303 56.048 0.012 0.000 1.342 52 H CB 0.097 29.871 29.762 0.020 0.000 1.389 52 H HN -0.032 nan 8.280 nan 0.000 0.511 53 E N 0.907 121.125 120.200 0.030 0.000 2.051 53 E HA -0.131 4.220 4.350 0.001 0.000 0.192 53 E C 2.481 179.042 176.600 -0.065 0.000 0.991 53 E CA 0.490 56.880 56.400 -0.017 0.000 0.799 53 E CB -0.547 29.190 29.700 0.061 0.000 0.748 53 E HN 0.327 nan 8.360 nan 0.000 0.449 54 L N 1.488 122.688 121.223 -0.037 0.000 1.956 54 L HA -0.236 4.105 4.340 0.001 0.000 0.216 54 L C 2.498 179.319 176.870 -0.082 0.000 1.073 54 L CA 2.118 56.928 54.840 -0.051 0.000 0.762 54 L CB -0.810 41.223 42.059 -0.043 0.000 0.889 54 L HN -0.017 nan 8.230 nan 0.000 0.433 55 R N -0.917 119.526 120.500 -0.095 0.000 2.119 55 R HA -0.238 4.103 4.340 0.001 0.000 0.246 55 R C 2.348 178.568 176.300 -0.133 0.000 1.146 55 R CA 1.804 57.840 56.100 -0.107 0.000 0.962 55 R CB -0.491 29.744 30.300 -0.109 0.000 0.863 55 R HN 0.489 nan 8.270 nan 0.000 0.442 56 Q N -0.021 119.662 119.800 -0.196 0.000 2.083 56 Q HA -0.008 4.333 4.340 0.001 0.000 0.198 56 Q C 1.472 177.419 176.000 -0.089 0.000 0.969 56 Q CA 1.628 57.324 55.803 -0.179 0.000 0.838 56 Q CB -0.245 28.332 28.738 -0.268 0.000 0.900 56 Q HN 0.381 nan 8.270 nan 0.000 0.436 57 N N -0.169 118.485 118.700 -0.076 0.000 2.309 57 N HA -0.055 4.686 4.740 0.001 0.000 0.182 57 N C 1.681 177.155 175.510 -0.060 0.000 1.018 57 N CA 0.679 53.700 53.050 -0.049 0.000 0.876 57 N CB -0.059 38.400 38.487 -0.047 0.000 0.972 57 N HN 0.323 nan 8.380 nan 0.000 0.434 58 I N 0.593 121.117 120.570 -0.077 0.000 2.315 58 I HA -0.195 3.976 4.170 0.001 0.000 0.248 58 I C 2.516 178.581 176.117 -0.086 0.000 1.117 58 I CA 0.865 62.109 61.300 -0.093 0.000 1.404 58 I CB -0.089 37.855 38.000 -0.093 0.000 1.071 58 I HN 0.092 nan 8.210 nan 0.000 0.419 59 R N 0.737 121.198 120.500 -0.065 0.000 2.073 59 R HA -0.065 4.276 4.340 0.001 0.000 0.229 59 R C 2.502 178.788 176.300 -0.023 0.000 1.120 59 R CA 1.020 57.089 56.100 -0.052 0.000 0.967 59 R CB -0.034 30.238 30.300 -0.045 0.000 0.862 59 R HN 0.365 nan 8.270 nan 0.000 0.436 60 R N 0.292 120.805 120.500 0.022 0.000 2.092 60 R HA -0.124 4.216 4.340 0.001 0.000 0.231 60 R C 2.274 178.657 176.300 0.139 0.000 1.119 60 R CA 0.894 57.084 56.100 0.150 0.000 0.970 60 R CB -0.547 29.849 30.300 0.160 0.000 0.864 60 R HN 0.114 nan 8.270 nan 0.000 0.440 61 L N 1.351 122.587 121.223 0.020 0.000 2.017 61 L HA -0.100 4.241 4.340 0.001 0.000 0.208 61 L C 2.397 179.241 176.870 -0.043 0.000 1.073 61 L CA 1.958 56.785 54.840 -0.021 0.000 0.745 61 L CB -0.830 41.155 42.059 -0.123 0.000 0.894 61 L HN 0.164 nan 8.230 nan 0.000 0.432 62 A N -0.497 122.258 122.820 -0.109 0.000 1.883 62 A HA -0.175 4.145 4.320 0.001 0.000 0.217 62 A C 2.414 179.899 177.584 -0.165 0.000 1.186 62 A CA 2.130 54.070 52.037 -0.161 0.000 0.624 62 A CB -1.288 17.615 19.000 -0.162 0.000 0.822 62 A HN 0.573 nan 8.150 nan 0.000 0.444 63 A N -1.011 121.744 122.820 -0.108 0.000 2.067 63 A HA 0.082 4.403 4.320 0.001 0.000 0.219 63 A C 2.130 179.739 177.584 0.041 0.000 1.158 63 A CA 1.318 53.276 52.037 -0.132 0.000 0.661 63 A CB -0.440 18.488 19.000 -0.120 0.000 0.801 63 A HN 0.479 nan 8.150 nan 0.000 0.452 64 L N -2.495 118.832 121.223 0.173 0.000 2.131 64 L HA -0.083 4.258 4.340 0.001 0.000 0.206 64 L C 2.386 179.272 176.870 0.027 0.000 1.087 64 L CA 0.889 55.825 54.840 0.159 0.000 0.767 64 L CB -0.322 41.793 42.059 0.093 0.000 0.917 64 L HN 0.433 nan 8.230 nan 0.000 0.441 65 Y N -0.102 120.089 120.300 -0.183 0.000 2.242 65 Y HA -0.197 4.354 4.550 0.001 0.000 0.291 65 Y C 2.291 178.007 175.900 -0.307 0.000 1.137 65 Y CA 1.246 59.179 58.100 -0.279 0.000 1.181 65 Y CB -0.198 38.039 38.460 -0.373 0.000 0.989 65 Y HN 0.065 nan 8.280 nan 0.000 0.527 66 L N -1.543 119.524 121.223 -0.261 0.000 2.109 66 L HA -0.144 4.196 4.340 0.001 0.000 0.207 66 L C 2.588 179.373 176.870 -0.143 0.000 1.086 66 L CA 1.002 55.581 54.840 -0.436 0.000 0.760 66 L CB -0.723 40.596 42.059 -1.233 0.000 0.910 66 L HN 0.143 nan 8.230 nan 0.000 0.437 67 A N -0.599 122.202 122.820 -0.032 0.000 1.969 67 A HA -0.123 4.198 4.320 0.001 0.000 0.218 67 A C 2.318 179.960 177.584 0.098 0.000 1.169 67 A CA 1.294 53.451 52.037 0.201 0.000 0.635 67 A CB -0.693 18.465 19.000 0.263 0.000 0.810 67 A HN 0.179 nan 8.150 nan 0.000 0.445 68 V N -1.134 118.776 119.914 -0.008 0.000 2.594 68 V HA 0.054 4.175 4.120 0.001 0.000 0.253 68 V C 1.928 178.026 176.094 0.006 0.000 1.069 68 V CA 2.028 64.316 62.300 -0.020 0.000 1.082 68 V CB -0.131 31.613 31.823 -0.132 0.000 0.680 68 V HN 1.033 nan 8.190 nan 0.000 0.469 69 G N -1.276 107.515 108.800 -0.016 0.000 2.370 69 G HA2 -0.128 3.833 3.960 0.001 0.000 0.174 69 G HA3 -0.128 3.833 3.960 0.001 0.000 0.174 69 G C -0.061 174.819 174.900 -0.033 0.000 1.002 69 G CA -0.334 44.779 45.100 0.021 0.000 0.730 69 G HN 0.196 nan 8.290 nan 0.000 0.497 70 I N 2.445 122.927 120.570 -0.147 0.000 2.742 70 I HA 0.193 4.363 4.170 0.001 0.000 0.287 70 I C 0.077 176.133 176.117 -0.102 0.000 1.186 70 I CA -0.508 60.669 61.300 -0.205 0.000 1.417 70 I CB 0.610 38.358 38.000 -0.420 0.000 1.377 70 I HN 0.158 nan 8.210 nan 0.000 0.556 71 D N 10.181 130.550 120.400 -0.053 0.000 2.359 71 D HA 0.275 4.915 4.640 0.001 0.000 0.230 71 D C -1.519 174.779 176.300 -0.004 0.000 1.118 71 D CA -2.146 51.852 54.000 -0.003 0.000 0.844 71 D CB 1.648 42.458 40.800 0.017 0.000 1.059 71 D HN 0.223 nan 8.370 nan 0.000 0.493 72 P HA -0.158 nan 4.420 nan 0.000 0.219 72 P C 1.095 178.406 177.300 0.018 0.000 1.146 72 P CA 1.182 64.285 63.100 0.006 0.000 0.808 72 P CB -0.056 31.655 31.700 0.018 0.000 0.779 73 T N -4.882 109.692 114.554 0.035 0.000 3.088 73 T HA 0.019 4.370 4.350 0.001 0.000 0.259 73 T C 1.880 176.591 174.700 0.018 0.000 1.122 73 T CA 0.673 62.794 62.100 0.035 0.000 1.095 73 T CB -0.157 68.745 68.868 0.057 0.000 0.930 73 T HN -0.042 nan 8.240 nan 0.000 0.508 74 Q N 0.782 120.580 119.800 -0.003 0.000 2.481 74 Q HA 0.613 4.953 4.340 0.001 0.000 0.219 74 Q C 0.832 176.807 176.000 -0.043 0.000 0.920 74 Q CA 0.782 56.563 55.803 -0.036 0.000 0.915 74 Q CB 0.588 29.245 28.738 -0.135 0.000 1.057 74 Q HN 0.678 nan 8.270 nan 0.000 0.581 75 A N -0.764 122.046 122.820 -0.016 0.000 2.309 75 A HA 0.748 5.068 4.320 0.001 0.000 0.317 75 A C -0.817 176.739 177.584 -0.048 0.000 1.134 75 A CA -0.509 51.522 52.037 -0.010 0.000 0.866 75 A CB 1.280 20.426 19.000 0.244 0.000 1.329 75 A HN 0.101 nan 8.150 nan 0.000 0.477 76 T N 1.446 115.918 114.554 -0.138 0.000 2.770 76 T HA 0.474 4.825 4.350 0.001 0.000 0.297 76 T C -0.910 173.888 174.700 0.164 0.000 0.997 76 T CA -0.012 62.037 62.100 -0.085 0.000 0.949 76 T CB 0.432 69.100 68.868 -0.334 0.000 0.941 76 T HN 0.514 nan 8.240 nan 0.000 0.457 77 L N 6.548 127.879 121.223 0.181 0.000 2.294 77 L HA 0.772 5.113 4.340 0.001 0.000 0.283 77 L C -1.191 175.804 176.870 0.209 0.000 1.015 77 L CA -0.744 54.197 54.840 0.169 0.000 0.831 77 L CB -0.074 41.991 42.059 0.011 0.000 1.217 77 L HN 0.578 nan 8.230 nan 0.000 0.420 78 F N 3.523 123.436 119.950 -0.063 0.000 2.675 78 F HA 0.736 5.264 4.527 0.002 0.000 0.324 78 F C -1.116 174.634 175.800 -0.083 0.000 1.106 78 F CA -1.648 56.320 58.000 -0.053 0.000 0.970 78 F CB 0.880 39.880 39.000 0.001 0.000 1.385 78 F HN 0.157 nan 8.300 nan 0.000 0.489 79 I N 2.252 122.784 120.570 -0.063 0.000 2.321 79 I HA 0.211 4.381 4.170 0.001 0.000 0.291 79 I C 1.298 177.320 176.117 -0.157 0.000 0.998 79 I CA -0.424 60.764 61.300 -0.187 0.000 1.227 79 I CB 1.685 39.632 38.000 -0.088 0.000 1.368 79 I HN 0.882 nan 8.210 nan 0.000 0.466 80 Q N 3.991 123.587 119.800 -0.341 0.000 2.096 80 Q HA -0.287 4.053 4.340 0.001 0.000 0.208 80 Q C 2.071 177.966 176.000 -0.175 0.000 0.993 80 Q CA 2.764 58.367 55.803 -0.335 0.000 0.862 80 Q CB 0.070 28.607 28.738 -0.335 0.000 0.915 80 Q HN 0.863 nan 8.270 nan 0.000 0.416 81 S N -0.287 115.348 115.700 -0.107 0.000 2.442 81 S HA -0.150 4.320 4.470 0.001 0.000 0.236 81 S C 1.254 175.856 174.600 0.004 0.000 1.007 81 S CA 1.314 59.484 58.200 -0.049 0.000 0.965 81 S CB -0.257 62.912 63.200 -0.052 0.000 0.773 81 S HN 0.505 nan 8.310 nan 0.000 0.504 82 E N 0.565 120.786 120.200 0.035 0.000 2.502 82 E HA 0.106 4.457 4.350 0.001 0.000 0.194 82 E C -0.459 176.211 176.600 0.117 0.000 1.062 82 E CA 0.174 56.618 56.400 0.074 0.000 0.867 82 E CB 0.201 29.952 29.700 0.086 0.000 0.888 82 E HN 0.400 nan 8.360 nan 0.000 0.510 83 V N 2.600 122.608 119.914 0.157 0.000 2.284 83 V HA 0.117 4.238 4.120 0.001 0.000 0.274 83 V C -1.936 174.293 176.094 0.225 0.000 1.023 83 V CA -1.279 61.160 62.300 0.231 0.000 0.808 83 V CB 1.457 33.531 31.823 0.418 0.000 1.035 83 V HN -0.095 nan 8.190 nan 0.000 0.445 84 P HA -0.077 nan 4.420 nan 0.000 0.221 84 P C 1.676 179.043 177.300 0.111 0.000 1.150 84 P CA 1.237 64.399 63.100 0.103 0.000 0.800 84 P CB 0.340 32.074 31.700 0.057 0.000 0.787 85 A N -0.911 121.972 122.820 0.105 0.000 2.084 85 A HA -0.277 4.043 4.320 0.001 0.000 0.221 85 A C 1.847 179.418 177.584 -0.021 0.000 1.161 85 A CA 1.802 53.849 52.037 0.016 0.000 0.653 85 A CB -1.581 17.390 19.000 -0.049 0.000 0.802 85 A HN 0.248 nan 8.150 nan 0.000 0.457 86 H N -0.752 118.324 119.070 0.010 0.000 2.299 86 H HA 0.130 4.687 4.556 0.001 0.000 0.302 86 H C 2.422 177.750 175.328 -0.000 0.000 1.078 86 H CA 1.777 57.830 56.048 0.009 0.000 1.323 86 H CB -0.143 29.660 29.762 0.067 0.000 1.381 86 H HN 0.496 nan 8.280 nan 0.000 0.498 87 A N 0.307 123.212 122.820 0.142 0.000 2.119 87 A HA -0.120 4.201 4.320 0.001 0.000 0.217 87 A C 2.015 179.661 177.584 0.103 0.000 1.153 87 A CA 1.009 53.101 52.037 0.092 0.000 0.692 87 A CB -0.154 18.881 19.000 0.058 0.000 0.799 87 A HN 0.458 nan 8.150 nan 0.000 0.458 88 Q N -0.655 119.193 119.800 0.080 0.000 2.008 88 Q HA 0.017 4.358 4.340 0.001 0.000 0.196 88 Q C 2.478 178.537 176.000 0.098 0.000 0.973 88 Q CA 1.159 57.017 55.803 0.092 0.000 0.826 88 Q CB -0.318 28.446 28.738 0.044 0.000 0.894 88 Q HN 0.619 nan 8.270 nan 0.000 0.439 89 A N 1.198 124.021 122.820 0.005 0.000 1.972 89 A HA -0.103 4.218 4.320 0.001 0.000 0.219 89 A C 2.265 179.827 177.584 -0.037 0.000 1.169 89 A CA 1.545 53.553 52.037 -0.049 0.000 0.635 89 A CB -0.704 18.199 19.000 -0.162 0.000 0.810 89 A HN 0.391 nan 8.150 nan 0.000 0.446 90 A N -0.953 121.865 122.820 -0.004 0.000 1.972 90 A HA -0.042 4.278 4.320 0.001 0.000 0.219 90 A C 1.360 178.980 177.584 0.060 0.000 1.169 90 A CA 0.691 52.734 52.037 0.009 0.000 0.635 90 A CB -0.613 18.410 19.000 0.038 0.000 0.810 90 A HN 0.811 nan 8.150 nan 0.000 0.446 94 Q N 0.009 119.648 119.800 -0.269 0.000 2.291 94 Q HA -0.129 4.212 4.340 0.001 0.000 0.205 94 Q C 1.938 177.714 176.000 -0.373 0.000 0.970 94 Q CA 1.631 57.263 55.803 -0.286 0.000 0.876 94 Q CB 0.102 28.672 28.738 -0.280 0.000 0.935 94 Q HN 0.618 nan 8.270 nan 0.000 0.455 95 C N -0.503 118.508 119.300 -0.482 0.000 2.514 95 C HA 0.042 4.502 4.460 0.001 0.000 0.271 95 C C 2.219 177.086 174.990 -0.206 0.000 1.399 95 C CA 0.102 58.881 59.018 -0.398 0.000 1.765 95 C CB -0.602 26.851 27.740 -0.478 0.000 1.893 95 C HN 0.648 nan 8.230 nan 0.000 0.531 96 I N -2.534 117.927 120.570 -0.183 0.000 4.035 96 I HA 0.270 4.441 4.170 0.001 0.000 0.321 96 I C 0.717 176.625 176.117 -0.347 0.000 1.289 96 I CA 0.332 61.527 61.300 -0.175 0.000 1.236 96 I CB -0.052 37.920 38.000 -0.045 0.000 1.076 96 I HN -0.040 nan 8.210 nan 0.000 0.418 97 V N 1.567 121.308 119.914 -0.289 0.000 3.003 97 V HA 0.218 4.339 4.120 0.001 0.000 0.305 97 V C -0.595 175.330 176.094 -0.282 0.000 1.078 97 V CA -0.066 62.041 62.300 -0.322 0.000 1.083 97 V CB 0.863 32.580 31.823 -0.178 0.000 1.039 97 V HN 0.244 nan 8.190 nan 0.000 0.481 98 Y N 4.233 124.510 120.300 -0.038 0.000 2.457 98 Y HA 0.480 5.031 4.550 0.001 0.000 0.333 98 Y C 1.215 177.097 175.900 -0.030 0.000 1.119 98 Y CA -1.202 56.879 58.100 -0.032 0.000 1.143 98 Y CB 1.112 39.557 38.460 -0.025 0.000 1.230 98 Y HN 0.452 nan 8.280 nan 0.000 0.469 99 I N 0.157 120.820 120.570 0.155 0.000 2.361 99 I HA -0.174 3.997 4.170 0.001 0.000 0.251 99 I C 2.051 178.207 176.117 0.064 0.000 1.133 99 I CA 1.640 62.985 61.300 0.076 0.000 1.413 99 I CB -1.086 36.947 38.000 0.054 0.000 1.073 99 I HN 0.861 nan 8.210 nan 0.000 0.424 100 G N 1.425 110.271 108.800 0.076 0.000 2.421 100 G HA2 -0.214 3.747 3.960 0.001 0.000 0.216 100 G HA3 -0.214 3.747 3.960 0.001 0.000 0.216 100 G C 1.521 176.452 174.900 0.053 0.000 1.171 100 G CA 0.539 45.668 45.100 0.047 0.000 0.775 100 G HN 0.488 nan 8.290 nan 0.000 0.543 101 E N 0.452 120.705 120.200 0.089 0.000 2.049 101 E HA -0.143 4.208 4.350 0.001 0.000 0.198 101 E C 2.593 179.200 176.600 0.013 0.000 1.007 101 E CA 0.954 57.386 56.400 0.053 0.000 0.809 101 E CB -0.365 29.367 29.700 0.054 0.000 0.749 101 E HN 0.415 nan 8.360 nan 0.000 0.450 102 L N 0.947 122.175 121.223 0.008 0.000 2.046 102 L HA -0.205 4.136 4.340 0.001 0.000 0.208 102 L C 2.454 179.323 176.870 -0.002 0.000 1.077 102 L CA 1.391 56.221 54.840 -0.016 0.000 0.747 102 L CB -0.503 41.545 42.059 -0.018 0.000 0.896 102 L HN 0.125 nan 8.230 nan 0.000 0.432 103 E N -0.229 119.979 120.200 0.014 0.000 2.047 103 E HA -0.108 4.243 4.350 0.001 0.000 0.191 103 E C 1.158 177.765 176.600 0.012 0.000 0.987 103 E CA 0.492 56.902 56.400 0.018 0.000 0.799 103 E CB 0.056 29.768 29.700 0.020 0.000 0.752 103 E HN 0.374 nan 8.360 nan 0.000 0.449 119 S N 3.080 118.825 115.700 0.076 0.000 2.537 119 S HA 0.421 4.892 4.470 0.001 0.000 0.286 119 S C 1.451 176.098 174.600 0.079 0.000 1.299 119 S CA 0.413 58.656 58.200 0.072 0.000 1.067 119 S CB 1.511 64.753 63.200 0.071 0.000 0.864 119 S HN 1.810 nan 8.310 nan 0.000 0.494 120 A N 4.501 127.363 122.820 0.071 0.000 2.070 120 A HA 0.117 4.437 4.320 0.001 0.000 0.220 120 A C 2.123 179.767 177.584 0.100 0.000 1.159 120 A CA 1.478 53.562 52.037 0.078 0.000 0.656 120 A CB -1.363 17.678 19.000 0.069 0.000 0.800 120 A HN 1.173 nan 8.150 nan 0.000 0.453 121 G N -0.687 108.174 108.800 0.102 0.000 2.471 121 G HA2 -0.053 3.908 3.960 0.001 0.000 0.219 121 G HA3 -0.053 3.908 3.960 0.001 0.000 0.219 121 G C 1.141 176.178 174.900 0.228 0.000 1.125 121 G CA 0.740 45.920 45.100 0.134 0.000 0.775 121 G HN 0.369 nan 8.290 nan 0.000 0.548 122 L N -0.217 121.124 121.223 0.197 0.000 2.465 122 L HA 0.239 4.580 4.340 0.001 0.000 0.224 122 L C 2.265 179.322 176.870 0.311 0.000 1.145 122 L CA 0.835 55.833 54.840 0.264 0.000 0.834 122 L CB -0.111 42.044 42.059 0.160 0.000 0.944 122 L HN 0.318 nan 8.230 nan 0.000 0.451 123 L N -1.679 119.660 121.223 0.193 0.000 2.537 123 L HA 0.084 4.425 4.340 0.001 0.000 0.224 123 L C 1.936 178.816 176.870 0.017 0.000 1.065 123 L CA 1.033 55.931 54.840 0.097 0.000 0.860 123 L CB -0.035 42.069 42.059 0.074 0.000 1.086 123 L HN 0.240 nan 8.230 nan 0.000 0.482 124 T N -3.533 111.058 114.554 0.062 0.000 3.069 124 T HA 0.005 4.356 4.350 0.001 0.000 0.252 124 T C 1.659 176.369 174.700 0.016 0.000 1.053 124 T CA 0.437 62.550 62.100 0.021 0.000 0.964 124 T CB -0.656 68.251 68.868 0.064 0.000 1.005 124 T HN 0.479 nan 8.240 nan 0.000 0.532 125 Y N 1.587 121.930 120.300 0.072 0.000 2.497 125 Y HA 0.284 4.834 4.550 0.001 0.000 0.292 125 Y C -1.274 174.698 175.900 0.120 0.000 1.137 125 Y CA -0.367 57.798 58.100 0.108 0.000 1.285 125 Y CB -1.710 36.862 38.460 0.187 0.000 0.991 125 Y HN 0.205 nan 8.280 nan 0.000 0.556 126 P HA -0.065 nan 4.420 nan 0.000 0.218 126 P C -1.314 175.915 177.300 -0.118 0.000 1.149 126 P CA 1.692 64.567 63.100 -0.375 0.000 0.817 126 P CB -0.918 30.575 31.700 -0.344 0.000 0.785 127 P HA 0.005 nan 4.420 nan 0.000 0.231 127 P C 0.713 177.987 177.300 -0.043 0.000 1.168 127 P CA 0.487 63.539 63.100 -0.080 0.000 0.779 127 P CB -0.094 31.555 31.700 -0.084 0.000 0.844 131 A N 0.749 123.424 122.820 -0.242 0.000 1.908 131 A HA -0.156 4.165 4.320 0.001 0.000 0.218 131 A C 1.589 178.935 177.584 -0.395 0.000 1.181 131 A CA 2.347 54.194 52.037 -0.316 0.000 0.627 131 A CB -0.745 18.132 19.000 -0.205 0.000 0.818 131 A HN 0.487 nan 8.150 nan 0.000 0.445 132 D N 0.023 120.286 120.400 -0.228 0.000 2.126 132 D HA -0.183 4.458 4.640 0.001 0.000 0.190 132 D C 1.833 177.617 176.300 -0.860 0.000 1.001 132 D CA 1.662 55.524 54.000 -0.231 0.000 0.841 132 D CB -0.340 40.508 40.800 0.080 0.000 0.949 132 D HN 0.562 nan 8.370 nan 0.000 0.446 133 I N 0.345 120.490 120.570 -0.710 0.000 2.130 133 I HA -0.211 3.960 4.170 0.001 0.000 0.234 133 I C 2.486 178.303 176.117 -0.499 0.000 1.067 133 I CA 0.566 61.459 61.300 -0.679 0.000 1.339 133 I CB -0.321 37.483 38.000 -0.327 0.000 1.073 133 I HN -0.066 nan 8.210 nan 0.000 0.405 134 L N 0.423 121.355 121.223 -0.485 0.000 2.137 134 L HA -0.264 4.077 4.340 0.001 0.000 0.213 134 L C 2.529 179.142 176.870 -0.428 0.000 1.085 134 L CA 1.236 55.764 54.840 -0.520 0.000 0.760 134 L CB -0.806 40.664 42.059 -0.982 0.000 0.893 134 L HN 0.330 nan 8.230 nan 0.000 0.434 135 L N -1.291 119.583 121.223 -0.582 0.000 2.127 135 L HA -0.233 4.108 4.340 0.001 0.000 0.211 135 L C 1.567 177.960 176.870 -0.795 0.000 1.089 135 L CA 1.366 55.766 54.840 -0.733 0.000 0.757 135 L CB -0.305 41.075 42.059 -1.131 0.000 0.899 135 L HN 0.299 nan 8.230 nan 0.000 0.434 136 Y N -1.506 118.606 120.300 -0.313 0.000 2.607 136 Y HA 0.183 4.733 4.550 0.001 0.000 0.266 136 Y C 0.657 176.489 175.900 -0.113 0.000 1.178 136 Y CA -0.766 57.170 58.100 -0.273 0.000 1.226 136 Y CB -0.609 37.515 38.460 -0.560 0.000 1.144 136 Y HN 0.116 nan 8.280 nan 0.000 0.528 137 N N 0.588 119.279 118.700 -0.015 0.000 2.725 137 N HA -0.194 4.547 4.740 0.001 0.000 0.251 137 N C -0.035 175.523 175.510 0.079 0.000 1.031 137 N CA 0.964 54.039 53.050 0.042 0.000 0.720 137 N CB -0.617 37.908 38.487 0.063 0.000 0.930 137 N HN 0.405 nan 8.380 nan 0.000 0.543 138 T N -2.866 111.724 114.554 0.060 0.000 2.919 138 T HA 0.113 4.464 4.350 0.001 0.000 0.302 138 T C 0.819 175.569 174.700 0.083 0.000 1.031 138 T CA -0.136 62.029 62.100 0.107 0.000 1.127 138 T CB 0.943 69.897 68.868 0.144 0.000 0.952 138 T HN 0.105 nan 8.240 nan 0.000 0.540 139 D N 2.469 122.935 120.400 0.111 0.000 2.338 139 D HA 0.174 4.815 4.640 0.001 0.000 0.224 139 D C 0.396 176.745 176.300 0.081 0.000 0.967 139 D CA 0.678 54.736 54.000 0.096 0.000 0.896 139 D CB 0.467 41.342 40.800 0.125 0.000 1.028 139 D HN 0.515 nan 8.370 nan 0.000 0.493 140 I N 0.957 121.578 120.570 0.086 0.000 2.569 140 I HA 0.211 4.382 4.170 0.001 0.000 0.296 140 I C -0.682 175.483 176.117 0.079 0.000 1.028 140 I CA -0.797 60.540 61.300 0.061 0.000 1.082 140 I CB 2.840 40.849 38.000 0.015 0.000 1.264 140 I HN -0.359 nan 8.210 nan 0.000 0.429 141 V N 6.246 126.206 119.914 0.077 0.000 2.443 141 V HA 0.369 4.489 4.120 0.001 0.000 0.293 141 V C -2.366 173.783 176.094 0.091 0.000 1.021 141 V CA -1.457 60.902 62.300 0.098 0.000 0.848 141 V CB 1.711 33.592 31.823 0.097 0.000 0.998 141 V HN 0.555 nan 8.190 nan 0.000 0.424 142 P HA 0.226 nan 4.420 nan 0.000 0.247 142 P C -0.560 176.808 177.300 0.113 0.000 1.756 142 P CA 0.097 63.285 63.100 0.147 0.000 1.117 142 P CB 0.753 32.638 31.700 0.310 0.000 1.869 143 V N 0.423 120.390 119.914 0.087 0.000 2.962 143 V HA 0.894 5.015 4.120 0.001 0.000 0.313 143 V C 0.536 176.669 176.094 0.064 0.000 1.099 143 V CA -0.847 61.498 62.300 0.075 0.000 0.971 143 V CB 1.652 33.520 31.823 0.074 0.000 1.028 143 V HN 0.387 nan 8.190 nan 0.000 0.430 144 G N 0.967 109.802 108.800 0.059 0.000 2.527 144 G HA2 0.233 4.194 3.960 0.001 0.000 0.279 144 G HA3 0.233 4.194 3.960 0.001 0.000 0.279 144 G C 0.351 175.279 174.900 0.046 0.000 1.374 144 G CA 0.132 45.262 45.100 0.049 0.000 1.053 144 G HN 0.906 nan 8.290 nan 0.000 0.539 145 E N -0.104 120.118 120.200 0.036 0.000 2.474 145 E HA -0.058 4.292 4.350 0.001 0.000 0.194 145 E C 1.516 178.130 176.600 0.024 0.000 1.041 145 E CA 0.335 56.751 56.400 0.028 0.000 0.874 145 E CB 0.193 29.906 29.700 0.021 0.000 0.914 145 E HN 0.593 nan 8.360 nan 0.000 0.498 146 D N 0.174 120.594 120.400 0.034 0.000 2.363 146 D HA -0.130 4.511 4.640 0.001 0.000 0.220 146 D C 1.272 177.604 176.300 0.054 0.000 0.994 146 D CA 0.469 54.490 54.000 0.034 0.000 0.890 146 D CB 0.089 40.915 40.800 0.044 0.000 0.906 146 D HN 0.096 nan 8.370 nan 0.000 0.530 147 Q N 0.322 120.167 119.800 0.075 0.000 2.247 147 Q HA 0.069 4.409 4.340 0.001 0.000 0.211 147 Q C 1.879 177.919 176.000 0.067 0.000 0.861 147 Q CA 0.055 55.942 55.803 0.140 0.000 0.949 147 Q CB 0.680 29.510 28.738 0.153 0.000 1.115 147 Q HN 0.465 nan 8.270 nan 0.000 0.507 148 K N 1.639 122.052 120.400 0.022 0.000 2.052 148 K HA -0.289 4.032 4.320 0.001 0.000 0.215 148 K C 1.907 178.496 176.600 -0.019 0.000 1.053 148 K CA 2.058 58.348 56.287 0.006 0.000 0.934 148 K CB -0.088 32.410 32.500 -0.004 0.000 0.717 148 K HN 0.090 nan 8.250 nan 0.000 0.450 149 Q N -0.835 118.917 119.800 -0.080 0.000 2.170 149 Q HA -0.195 4.146 4.340 0.001 0.000 0.203 149 Q C 2.008 177.929 176.000 -0.131 0.000 0.976 149 Q CA 1.443 57.167 55.803 -0.131 0.000 0.858 149 Q CB -0.000 28.612 28.738 -0.210 0.000 0.907 149 Q HN 0.578 nan 8.270 nan 0.000 0.433 150 H N -0.026 119.042 119.070 -0.003 0.000 2.357 150 H HA -0.101 4.456 4.556 0.001 0.000 0.301 150 H C 2.092 177.404 175.328 -0.027 0.000 1.082 150 H CA 1.244 57.282 56.048 -0.016 0.000 1.342 150 H CB 0.114 29.882 29.762 0.010 0.000 1.389 150 H HN 0.286 nan 8.280 nan 0.000 0.511 151 I N 0.843 121.472 120.570 0.099 0.000 2.252 151 I HA -0.155 4.016 4.170 0.001 0.000 0.245 151 I C 2.279 178.403 176.117 0.012 0.000 1.102 151 I CA 0.829 62.155 61.300 0.043 0.000 1.385 151 I CB -0.861 37.163 38.000 0.042 0.000 1.064 151 I HN 0.118 nan 8.210 nan 0.000 0.414 152 E N 0.883 121.086 120.200 0.005 0.000 2.160 152 E HA -0.211 4.140 4.350 0.001 0.000 0.195 152 E C 2.170 178.763 176.600 -0.012 0.000 0.991 152 E CA 0.953 57.351 56.400 -0.005 0.000 0.810 152 E CB -0.305 29.389 29.700 -0.010 0.000 0.742 152 E HN 0.381 nan 8.360 nan 0.000 0.466 153 L N 0.504 121.720 121.223 -0.012 0.000 2.179 153 L HA -0.069 4.271 4.340 0.001 0.000 0.208 153 L C 2.368 179.211 176.870 -0.045 0.000 1.096 153 L CA 2.061 56.888 54.840 -0.023 0.000 0.779 153 L CB -0.638 41.412 42.059 -0.015 0.000 0.922 153 L HN 0.120 nan 8.230 nan 0.000 0.443 154 T N -2.907 111.618 114.554 -0.048 0.000 3.067 154 T HA -0.065 4.286 4.350 0.001 0.000 0.261 154 T C 1.958 176.596 174.700 -0.103 0.000 1.110 154 T CA 0.695 62.733 62.100 -0.102 0.000 1.113 154 T CB -0.213 68.582 68.868 -0.121 0.000 0.917 154 T HN 0.389 nan 8.240 nan 0.000 0.499 155 R N 0.435 120.903 120.500 -0.055 0.000 2.127 155 R HA 0.082 4.423 4.340 0.001 0.000 0.217 155 R C 1.906 178.197 176.300 -0.016 0.000 1.074 155 R CA 1.284 57.365 56.100 -0.032 0.000 0.991 155 R CB -0.058 30.235 30.300 -0.011 0.000 0.895 155 R HN 0.379 nan 8.270 nan 0.000 0.450 156 D N 0.764 121.151 120.400 -0.021 0.000 2.149 156 D HA -0.087 4.554 4.640 0.001 0.000 0.201 156 D C 1.891 178.183 176.300 -0.014 0.000 0.972 156 D CA 0.898 54.891 54.000 -0.011 0.000 0.835 156 D CB -0.012 40.779 40.800 -0.015 0.000 0.966 156 D HN 0.113 nan 8.370 nan 0.000 0.476 157 L N 0.544 121.740 121.223 -0.044 0.000 2.056 157 L HA -0.114 4.226 4.340 0.001 0.000 0.207 157 L C 2.444 179.340 176.870 0.044 0.000 1.078 157 L CA 1.065 55.881 54.840 -0.041 0.000 0.749 157 L CB -0.346 41.647 42.059 -0.110 0.000 0.901 157 L HN -0.020 nan 8.230 nan 0.000 0.433 158 A N -0.149 122.662 122.820 -0.016 0.000 1.851 158 A HA -0.283 4.037 4.320 0.001 0.000 0.216 158 A C 2.114 179.859 177.584 0.268 0.000 1.195 158 A CA 1.933 54.043 52.037 0.122 0.000 0.622 158 A CB -0.654 18.342 19.000 -0.006 0.000 0.831 158 A HN 0.360 nan 8.150 nan 0.000 0.444 159 E N -0.183 120.099 120.200 0.135 0.000 2.068 159 E HA -0.269 4.082 4.350 0.001 0.000 0.207 159 E C 2.176 178.847 176.600 0.119 0.000 1.032 159 E CA 2.105 58.571 56.400 0.110 0.000 0.839 159 E CB -0.307 29.427 29.700 0.057 0.000 0.758 159 E HN 0.551 nan 8.360 nan 0.000 0.457 160 R N -1.361 119.200 120.500 0.103 0.000 2.096 160 R HA -0.127 4.214 4.340 0.001 0.000 0.235 160 R C 2.447 178.813 176.300 0.109 0.000 1.127 160 R CA 1.431 57.570 56.100 0.066 0.000 0.968 160 R CB -0.471 29.838 30.300 0.014 0.000 0.861 160 R HN 0.322 nan 8.270 nan 0.000 0.440 161 F N 1.272 121.285 119.950 0.104 0.000 2.163 161 F HA -0.143 4.385 4.527 0.001 0.000 0.297 161 F C 1.858 177.737 175.800 0.132 0.000 1.094 161 F CA 1.325 59.442 58.000 0.195 0.000 1.290 161 F CB -0.090 39.134 39.000 0.372 0.000 1.017 161 F HN 0.060 nan 8.300 nan 0.000 0.483 162 N N 0.862 119.797 118.700 0.392 0.000 2.120 162 N HA -0.164 4.577 4.740 0.001 0.000 0.188 162 N C 1.731 177.279 175.510 0.063 0.000 1.024 162 N CA 1.345 54.526 53.050 0.218 0.000 0.852 162 N CB -0.383 38.214 38.487 0.185 0.000 1.003 162 N HN 0.336 nan 8.380 nan 0.000 0.424 163 K N 0.464 120.881 120.400 0.028 0.000 2.097 163 K HA -0.049 4.272 4.320 0.001 0.000 0.206 163 K C 2.107 178.633 176.600 -0.123 0.000 1.049 163 K CA 0.696 56.962 56.287 -0.035 0.000 0.933 163 K CB 0.107 32.590 32.500 -0.028 0.000 0.717 163 K HN 0.094 nan 8.250 nan 0.000 0.442 164 R N 0.006 120.369 120.500 -0.227 0.000 2.052 164 R HA -0.056 4.285 4.340 0.001 0.000 0.226 164 R C 1.843 177.810 176.300 -0.555 0.000 1.145 164 R CA 1.560 57.375 56.100 -0.475 0.000 0.952 164 R CB -0.165 29.681 30.300 -0.757 0.000 0.847 164 R HN 0.258 nan 8.270 nan 0.000 0.431 165 Y N -0.795 119.309 120.300 -0.327 0.000 2.500 165 Y HA 0.277 4.828 4.550 0.001 0.000 0.270 165 Y C 0.983 176.792 175.900 -0.152 0.000 1.134 165 Y CA 0.332 58.253 58.100 -0.299 0.000 1.293 165 Y CB 0.718 38.858 38.460 -0.534 0.000 1.063 165 Y HN 0.366 nan 8.280 nan 0.000 0.534 166 G N 1.127 109.935 108.800 0.014 0.000 2.539 166 G HA2 -0.188 3.773 3.960 0.001 0.000 0.686 166 G HA3 -0.188 3.773 3.960 0.001 0.000 0.686 166 G C -1.126 173.809 174.900 0.057 0.000 1.258 166 G CA -0.997 44.119 45.100 0.026 0.000 0.846 166 G HN 0.163 nan 8.290 nan 0.000 0.647 167 E N 0.211 120.434 120.200 0.038 0.000 2.341 167 E HA 0.349 4.700 4.350 0.001 0.000 0.256 167 E C 0.998 177.597 176.600 -0.002 0.000 1.125 167 E CA 0.002 56.424 56.400 0.038 0.000 0.939 167 E CB 0.141 29.859 29.700 0.030 0.000 0.991 167 E HN 0.542 nan 8.360 nan 0.000 0.458 168 L N 4.939 126.127 121.223 -0.058 0.000 2.806 168 L HA 0.271 4.612 4.340 0.001 0.000 0.242 168 L C -0.437 176.307 176.870 -0.209 0.000 1.068 168 L CA -0.098 54.624 54.840 -0.196 0.000 0.923 168 L CB 0.410 42.245 42.059 -0.374 0.000 1.364 168 L HN 0.431 nan 8.230 nan 0.000 0.511 169 F N 0.809 120.734 119.950 -0.041 0.000 2.377 169 F HA 0.351 4.878 4.527 0.001 0.000 0.328 169 F C 0.708 176.483 175.800 -0.042 0.000 1.094 169 F CA -0.644 57.300 58.000 -0.094 0.000 1.093 169 F CB 1.258 40.176 39.000 -0.137 0.000 1.214 169 F HN -0.264 nan 8.300 nan 0.000 0.518 170 T N 3.825 118.484 114.554 0.175 0.000 2.837 170 T HA 0.441 4.791 4.350 0.001 0.000 0.285 170 T C -0.187 174.550 174.700 0.063 0.000 0.984 170 T CA -0.315 61.841 62.100 0.094 0.000 1.049 170 T CB 0.650 69.560 68.868 0.070 0.000 0.947 170 T HN 0.102 nan 8.240 nan 0.000 0.472 171 I N 6.954 127.557 120.570 0.056 0.000 2.396 171 I HA 0.272 4.442 4.170 0.001 0.000 0.289 171 I C -1.620 174.510 176.117 0.023 0.000 1.056 171 I CA -2.231 59.087 61.300 0.031 0.000 1.365 171 I CB 0.431 38.454 38.000 0.038 0.000 1.407 171 I HN 0.419 nan 8.210 nan 0.000 0.509 172 P HA 0.435 nan 4.420 nan 0.000 0.283 172 P C -1.420 175.892 177.300 0.020 0.000 1.271 172 P CA -0.715 62.394 63.100 0.014 0.000 0.841 172 P CB 1.368 33.064 31.700 -0.007 0.000 1.122 173 E N -0.269 119.950 120.200 0.032 0.000 2.293 173 E HA 0.685 5.036 4.350 0.001 0.000 0.270 173 E C -1.279 175.343 176.600 0.038 0.000 0.879 173 E CA -1.367 55.053 56.400 0.032 0.000 0.756 173 E CB 1.718 31.439 29.700 0.035 0.000 1.208 173 E HN 0.353 nan 8.360 nan 0.000 0.428 174 A N 3.612 126.454 122.820 0.037 0.000 2.302 174 A HA 0.576 4.896 4.320 0.001 0.000 0.295 174 A C -0.241 177.367 177.584 0.039 0.000 1.235 174 A CA -0.467 51.596 52.037 0.043 0.000 0.876 174 A CB -0.001 19.026 19.000 0.045 0.000 1.133 174 A HN 0.734 nan 8.150 nan 0.000 0.533 175 R N 2.523 123.046 120.500 0.040 0.000 2.579 175 R HA 0.513 4.854 4.340 0.001 0.000 0.260 175 R C -2.128 174.188 176.300 0.027 0.000 1.103 175 R CA -0.702 55.415 56.100 0.029 0.000 0.942 175 R CB 0.939 31.252 30.300 0.022 0.000 1.251 175 R HN 0.456 nan 8.270 nan 0.000 0.450 176 I N 4.368 124.950 120.570 0.020 0.000 2.307 176 I HA 0.365 4.535 4.170 0.001 0.000 0.289 176 I C -1.816 174.271 176.117 -0.049 0.000 1.021 176 I CA -2.112 59.194 61.300 0.011 0.000 1.224 176 I CB 1.353 39.371 38.000 0.031 0.000 1.376 176 I HN 0.550 nan 8.210 nan 0.000 0.470 186 L N 2.815 124.047 121.223 0.015 0.000 2.509 186 L HA 0.160 4.501 4.340 0.001 0.000 0.222 186 L C 2.061 178.921 176.870 -0.017 0.000 1.123 186 L CA 0.907 55.742 54.840 -0.008 0.000 0.856 186 L CB -0.016 42.027 42.059 -0.026 0.000 0.985 186 L HN 0.728 nan 8.230 nan 0.000 0.456 187 V N -5.937 113.971 119.914 -0.010 0.000 3.212 187 V HA 0.227 4.348 4.120 0.001 0.000 0.244 187 V C 0.439 176.531 176.094 -0.004 0.000 1.151 187 V CA 0.144 62.438 62.300 -0.011 0.000 1.119 187 V CB 0.300 32.115 31.823 -0.014 0.000 0.838 187 V HN 0.051 nan 8.190 nan 0.000 0.470 188 D N 2.312 122.715 120.400 0.005 0.000 2.441 188 D HA 0.404 5.045 4.640 0.001 0.000 0.231 188 D C -1.804 174.499 176.300 0.005 0.000 1.073 188 D CA -2.092 51.911 54.000 0.005 0.000 0.850 188 D CB 2.131 42.938 40.800 0.012 0.000 1.062 188 D HN 0.192 nan 8.370 nan 0.000 0.524 189 P HA -0.096 nan 4.420 nan 0.000 0.223 189 P C 0.861 178.158 177.300 -0.005 0.000 1.144 189 P CA 0.947 64.042 63.100 -0.009 0.000 0.783 189 P CB 0.556 32.241 31.700 -0.024 0.000 0.771 190 T N -2.028 112.525 114.554 -0.002 0.000 2.990 190 T HA 0.098 4.449 4.350 0.001 0.000 0.249 190 T C 0.877 175.582 174.700 0.008 0.000 1.039 190 T CA 0.048 62.147 62.100 -0.001 0.000 1.036 190 T CB 0.270 69.135 68.868 -0.004 0.000 0.994 190 T HN 0.094 nan 8.240 nan 0.000 0.489 191 K N 2.144 122.552 120.400 0.013 0.000 2.237 191 K HA 0.274 4.595 4.320 0.001 0.000 0.270 191 K C 0.440 177.056 176.600 0.026 0.000 1.015 191 K CA -0.143 56.156 56.287 0.020 0.000 0.949 191 K CB 0.902 33.416 32.500 0.025 0.000 0.976 191 K HN 0.080 nan 8.250 nan 0.000 0.472 195 K N 1.828 121.970 120.400 -0.430 0.000 2.218 195 K HA -0.068 4.253 4.320 0.001 0.000 0.205 195 K C 1.089 177.354 176.600 -0.558 0.000 1.046 195 K CA 2.257 58.049 56.287 -0.826 0.000 0.933 195 K CB -0.390 31.823 32.500 -0.477 0.000 0.728 195 K HN 0.366 nan 8.250 nan 0.000 0.454 196 S N 1.123 116.667 115.700 -0.260 0.000 2.607 196 S HA -0.038 4.433 4.470 0.001 0.000 0.224 196 S C 0.195 174.763 174.600 -0.053 0.000 0.969 196 S CA -0.035 58.090 58.200 -0.126 0.000 0.927 196 S CB -0.318 62.836 63.200 -0.075 0.000 0.772 196 S HN 0.337 nan 8.310 nan 0.000 0.533 197 D N 2.294 122.674 120.400 -0.033 0.000 2.425 197 D HA 0.098 4.739 4.640 0.001 0.000 0.247 197 D C -1.684 174.715 176.300 0.166 0.000 1.147 197 D CA -1.667 52.399 54.000 0.110 0.000 0.879 197 D CB 1.337 42.277 40.800 0.234 0.000 1.179 197 D HN -0.005 nan 8.370 nan 0.000 0.456 198 P HA -0.065 nan 4.420 nan 0.000 0.218 198 P C 0.079 177.431 177.300 0.086 0.000 1.149 198 P CA 0.712 63.859 63.100 0.079 0.000 0.817 198 P CB 0.199 31.926 31.700 0.045 0.000 0.785 199 N N -0.078 118.672 118.700 0.084 0.000 2.420 199 N HA 0.119 4.860 4.740 0.001 0.000 0.249 199 N C -1.835 173.671 175.510 -0.005 0.000 1.033 199 N CA -1.909 51.158 53.050 0.029 0.000 0.944 199 N CB 1.102 39.593 38.487 0.007 0.000 1.113 199 N HN -0.095 nan 8.380 nan 0.000 0.502 200 P HA -0.025 nan 4.420 nan 0.000 0.242 200 P C 0.295 177.219 177.300 -0.626 0.000 1.197 200 P CA 0.802 63.652 63.100 -0.416 0.000 0.765 200 P CB 0.219 31.816 31.700 -0.172 0.000 0.936 201 K N -0.406 119.799 120.400 -0.326 0.000 2.426 201 K HA 0.214 4.535 4.320 0.001 0.000 0.193 201 K C 1.738 178.205 176.600 -0.221 0.000 1.028 201 K CA 0.349 56.486 56.287 -0.250 0.000 1.047 201 K CB -0.023 32.398 32.500 -0.132 0.000 0.821 201 K HN 0.022 nan 8.250 nan 0.000 0.513 202 A N 0.732 123.423 122.820 -0.215 0.000 2.123 202 A HA -0.014 4.306 4.320 0.001 0.000 0.214 202 A C 0.403 178.006 177.584 0.031 0.000 1.152 202 A CA 0.573 52.586 52.037 -0.041 0.000 0.728 202 A CB -0.152 18.898 19.000 0.084 0.000 0.814 202 A HN 0.334 nan 8.150 nan 0.000 0.464 203 Y N -3.197 117.096 120.300 -0.013 0.000 2.581 203 Y HA 0.781 5.331 4.550 0.001 0.000 0.345 203 Y C -0.920 174.966 175.900 -0.023 0.000 1.036 203 Y CA -2.151 55.941 58.100 -0.013 0.000 1.042 203 Y CB 0.919 39.372 38.460 -0.011 0.000 1.289 203 Y HN -0.100 nan 8.280 nan 0.000 0.471 204 I N 2.340 123.001 120.570 0.152 0.000 2.406 204 I HA 0.334 4.505 4.170 0.001 0.000 0.290 204 I C -0.410 175.782 176.117 0.125 0.000 0.999 204 I CA -0.667 60.672 61.300 0.065 0.000 1.124 204 I CB 2.190 40.188 38.000 -0.004 0.000 1.289 204 I HN 0.756 nan 8.210 nan 0.000 0.441 205 T N 5.719 120.336 114.554 0.105 0.000 2.918 205 T HA 0.344 4.694 4.350 0.001 0.000 0.283 205 T C 1.408 176.071 174.700 -0.062 0.000 1.001 205 T CA -0.452 61.676 62.100 0.047 0.000 1.041 205 T CB 1.315 70.222 68.868 0.065 0.000 1.028 205 T HN 0.428 nan 8.240 nan 0.000 0.511 206 L N 2.028 123.181 121.223 -0.117 0.000 2.456 206 L HA 0.091 4.432 4.340 0.001 0.000 0.224 206 L C 1.553 178.289 176.870 -0.222 0.000 1.148 206 L CA 1.036 55.754 54.840 -0.204 0.000 0.825 206 L CB -0.198 41.727 42.059 -0.223 0.000 0.937 206 L HN 0.546 nan 8.230 nan 0.000 0.450 207 L N -1.453 119.650 121.223 -0.201 0.000 2.728 207 L HA 0.162 4.503 4.340 0.001 0.000 0.238 207 L C -0.082 176.723 176.870 -0.109 0.000 1.143 207 L CA -0.363 54.348 54.840 -0.215 0.000 0.937 207 L CB 0.117 41.997 42.059 -0.300 0.000 1.225 207 L HN 0.039 nan 8.230 nan 0.000 0.507 208 D N 1.638 121.989 120.400 -0.083 0.000 2.414 208 D HA 0.084 4.724 4.640 0.001 0.000 0.242 208 D C -0.109 176.160 176.300 -0.052 0.000 1.129 208 D CA 0.122 54.089 54.000 -0.054 0.000 0.885 208 D CB 0.921 41.690 40.800 -0.052 0.000 1.198 208 D HN 0.138 nan 8.370 nan 0.000 0.437 209 D N -0.134 120.245 120.400 -0.035 0.000 2.313 209 D HA 0.274 4.915 4.640 0.001 0.000 0.247 209 D C 0.881 177.158 176.300 -0.038 0.000 1.094 209 D CA -0.707 53.276 54.000 -0.028 0.000 0.925 209 D CB 0.749 41.541 40.800 -0.014 0.000 1.188 209 D HN 0.217 nan 8.370 nan 0.000 0.430 210 A N 1.755 124.553 122.820 -0.036 0.000 2.009 210 A HA -0.345 3.976 4.320 0.001 0.000 0.222 210 A C 1.953 179.512 177.584 -0.041 0.000 1.175 210 A CA 2.599 54.612 52.037 -0.041 0.000 0.651 210 A CB -0.867 18.112 19.000 -0.034 0.000 0.815 210 A HN 0.762 nan 8.150 nan 0.000 0.459 211 K N -1.282 119.097 120.400 -0.035 0.000 2.116 211 K HA -0.060 4.261 4.320 0.001 0.000 0.203 211 K C 1.825 178.400 176.600 -0.041 0.000 1.052 211 K CA 1.736 58.003 56.287 -0.034 0.000 0.952 211 K CB -0.311 32.174 32.500 -0.026 0.000 0.729 211 K HN 0.378 nan 8.250 nan 0.000 0.446 212 T N 1.370 115.897 114.554 -0.045 0.000 2.770 212 T HA -0.004 4.347 4.350 0.001 0.000 0.263 212 T C 1.831 176.491 174.700 -0.067 0.000 1.039 212 T CA 1.345 63.411 62.100 -0.056 0.000 1.142 212 T CB -0.181 68.653 68.868 -0.057 0.000 0.868 212 T HN 0.139 nan 8.240 nan 0.000 0.435 213 I N 1.138 121.669 120.570 -0.066 0.000 2.118 213 I HA -0.232 3.939 4.170 0.001 0.000 0.241 213 I C 2.792 178.864 176.117 -0.074 0.000 1.070 213 I CA 1.629 62.885 61.300 -0.074 0.000 1.327 213 I CB -0.390 37.564 38.000 -0.077 0.000 1.034 213 I HN 0.324 nan 8.210 nan 0.000 0.405 214 E N 1.240 121.401 120.200 -0.065 0.000 2.051 214 E HA -0.248 4.103 4.350 0.001 0.000 0.192 214 E C 2.200 178.769 176.600 -0.053 0.000 0.991 214 E CA 1.437 57.801 56.400 -0.060 0.000 0.799 214 E CB 0.106 29.777 29.700 -0.048 0.000 0.748 214 E HN 0.394 nan 8.360 nan 0.000 0.449 215 K N 0.331 120.701 120.400 -0.049 0.000 2.097 215 K HA -0.125 4.196 4.320 0.001 0.000 0.205 215 K C 2.229 178.797 176.600 -0.053 0.000 1.050 215 K CA 1.004 57.264 56.287 -0.045 0.000 0.938 215 K CB -0.061 32.413 32.500 -0.043 0.000 0.718 215 K HN -0.006 nan 8.250 nan 0.000 0.442 216 K N 0.770 121.129 120.400 -0.068 0.000 2.147 216 K HA -0.042 4.279 4.320 0.001 0.000 0.205 216 K C 2.017 178.576 176.600 -0.068 0.000 1.049 216 K CA 0.887 57.126 56.287 -0.080 0.000 0.936 216 K CB 0.061 32.499 32.500 -0.105 0.000 0.722 216 K HN 0.131 nan 8.250 nan 0.000 0.446 217 I N 0.971 121.502 120.570 -0.066 0.000 2.406 217 I HA -0.215 3.956 4.170 0.001 0.000 0.249 217 I C 1.746 177.837 176.117 -0.044 0.000 1.122 217 I CA 1.116 62.377 61.300 -0.065 0.000 1.431 217 I CB -0.321 37.625 38.000 -0.089 0.000 1.087 217 I HN 0.135 nan 8.210 nan 0.000 0.424 218 K N 0.865 121.244 120.400 -0.034 0.000 2.283 218 K HA -0.007 4.314 4.320 0.001 0.000 0.202 218 K C 1.085 177.681 176.600 -0.006 0.000 1.048 218 K CA 0.545 56.825 56.287 -0.011 0.000 0.948 218 K CB -0.002 32.493 32.500 -0.008 0.000 0.742 218 K HN 0.300 nan 8.250 nan 0.000 0.458 225 E N 1.492 121.724 120.200 0.053 0.000 2.112 225 E HA 0.143 4.494 4.350 0.001 0.000 0.190 225 E C 1.307 177.884 176.600 -0.038 0.000 0.979 225 E CA 1.264 57.674 56.400 0.017 0.000 0.814 225 E CB -0.061 29.660 29.700 0.034 0.000 0.762 225 E HN 0.568 nan 8.360 nan 0.000 0.460 226 G N 0.284 109.034 108.800 -0.083 0.000 2.144 226 G HA2 -0.176 3.785 3.960 0.001 0.000 0.218 226 G HA3 -0.176 3.785 3.960 0.001 0.000 0.218 226 G C 0.093 174.768 174.900 -0.376 0.000 0.988 226 G CA 0.343 45.214 45.100 -0.382 0.000 0.659 226 G HN 0.280 nan 8.290 nan 0.000 0.522 227 T N 1.402 115.907 114.554 -0.082 0.000 2.824 227 T HA 0.592 4.943 4.350 0.001 0.000 0.282 227 T C 0.330 175.073 174.700 0.073 0.000 0.993 227 T CA -0.531 61.560 62.100 -0.016 0.000 0.967 227 T CB 1.569 70.435 68.868 -0.004 0.000 0.960 227 T HN 0.215 nan 8.240 nan 0.000 0.441 228 I N 5.114 125.686 120.570 0.002 0.000 2.241 228 I HA 0.377 4.547 4.170 0.001 0.000 0.294 228 I C 0.481 176.558 176.117 -0.067 0.000 1.145 228 I CA -0.048 61.197 61.300 -0.092 0.000 1.261 228 I CB -0.682 37.180 38.000 -0.230 0.000 1.475 228 I HN 0.452 nan 8.210 nan 0.000 0.533 229 R N 3.555 124.036 120.500 -0.032 0.000 2.710 229 R HA 0.414 4.754 4.340 0.001 0.000 0.270 229 R C -1.341 174.992 176.300 0.055 0.000 1.021 229 R CA -0.882 55.230 56.100 0.020 0.000 0.889 229 R CB 2.551 32.866 30.300 0.025 0.000 1.243 229 R HN 0.257 nan 8.270 nan 0.000 0.464 238 I N 2.719 123.204 120.570 -0.142 0.000 2.399 238 I HA -0.076 4.095 4.170 0.001 0.000 0.254 238 I C 2.356 178.468 176.117 -0.009 0.000 1.146 238 I CA 1.774 62.981 61.300 -0.155 0.000 1.412 238 I CB -0.566 37.271 38.000 -0.272 0.000 1.076 238 I HN 0.188 nan 8.210 nan 0.000 0.432 239 S N -0.018 115.674 115.700 -0.013 0.000 2.486 239 S HA -0.036 4.435 4.470 0.001 0.000 0.220 239 S C 1.660 176.374 174.600 0.191 0.000 1.011 239 S CA 0.240 58.488 58.200 0.081 0.000 0.921 239 S CB -0.072 62.971 63.200 -0.261 0.000 0.785 239 S HN 0.409 nan 8.310 nan 0.000 0.517 240 N N 2.040 120.797 118.700 0.095 0.000 2.061 240 N HA -0.090 4.650 4.740 0.001 0.000 0.193 240 N C 1.432 177.031 175.510 0.149 0.000 1.030 240 N CA 1.189 54.307 53.050 0.113 0.000 0.856 240 N CB -0.403 38.119 38.487 0.057 0.000 1.023 240 N HN 0.133 nan 8.380 nan 0.000 0.424 241 L N 0.498 121.818 121.223 0.162 0.000 2.046 241 L HA -0.025 4.316 4.340 0.001 0.000 0.208 241 L C 2.173 179.258 176.870 0.358 0.000 1.077 241 L CA 1.106 56.086 54.840 0.232 0.000 0.747 241 L CB -1.076 41.185 42.059 0.337 0.000 0.896 241 L HN 0.278 nan 8.230 nan 0.000 0.432 242 L N -0.945 120.507 121.223 0.382 0.000 2.017 242 L HA -0.223 4.118 4.340 0.001 0.000 0.208 242 L C 2.366 179.376 176.870 0.234 0.000 1.073 242 L CA 0.921 55.974 54.840 0.355 0.000 0.745 242 L CB -0.566 41.647 42.059 0.256 0.000 0.894 242 L HN 0.307 nan 8.230 nan 0.000 0.432 243 N N 0.384 119.207 118.700 0.204 0.000 2.036 243 N HA -0.214 4.526 4.740 0.001 0.000 0.195 243 N C 1.826 177.414 175.510 0.129 0.000 1.037 243 N CA 1.684 54.812 53.050 0.132 0.000 0.855 243 N CB -0.315 38.266 38.487 0.157 0.000 1.033 243 N HN 0.294 nan 8.380 nan 0.000 0.423 244 I N -0.535 120.122 120.570 0.145 0.000 2.179 244 I HA -0.299 3.871 4.170 0.001 0.000 0.242 244 I C 2.116 178.319 176.117 0.144 0.000 1.088 244 I CA 1.056 62.426 61.300 0.115 0.000 1.357 244 I CB -0.446 37.602 38.000 0.079 0.000 1.051 244 I HN 0.096 nan 8.210 nan 0.000 0.409 245 Y N 1.938 122.255 120.300 0.028 0.000 2.097 245 Y HA -0.337 4.214 4.550 0.001 0.000 0.282 245 Y C 3.099 179.025 175.900 0.043 0.000 1.152 245 Y CA 1.585 59.688 58.100 0.005 0.000 1.136 245 Y CB -0.799 37.658 38.460 -0.004 0.000 0.975 245 Y HN 0.252 nan 8.280 nan 0.000 0.498 246 S N -1.326 114.552 115.700 0.296 0.000 2.382 246 S HA -0.184 4.287 4.470 0.001 0.000 0.228 246 S C 2.067 176.729 174.600 0.104 0.000 1.027 246 S CA 2.129 60.418 58.200 0.147 0.000 0.991 246 S CB -1.109 62.122 63.200 0.052 0.000 0.823 246 S HN 0.680 nan 8.310 nan 0.000 0.469 247 T N -0.053 114.555 114.554 0.089 0.000 2.937 247 T HA 0.208 4.559 4.350 0.001 0.000 0.260 247 T C 1.953 176.685 174.700 0.053 0.000 1.051 247 T CA 0.734 62.860 62.100 0.043 0.000 1.141 247 T CB -0.617 68.260 68.868 0.015 0.000 0.879 247 T HN 0.366 nan 8.240 nan 0.000 0.459 248 L N 1.835 123.113 121.223 0.092 0.000 2.156 248 L HA 0.013 4.354 4.340 0.001 0.000 0.208 248 L C 3.071 180.002 176.870 0.101 0.000 1.095 248 L CA 1.677 56.580 54.840 0.104 0.000 0.770 248 L CB -0.547 41.570 42.059 0.096 0.000 0.914 248 L HN 0.551 nan 8.230 nan 0.000 0.439 249 S N -1.632 114.152 115.700 0.139 0.000 2.486 249 S HA 0.125 4.596 4.470 0.001 0.000 0.220 249 S C 1.581 176.245 174.600 0.108 0.000 1.011 249 S CA 0.510 58.800 58.200 0.150 0.000 0.921 249 S CB 0.781 64.150 63.200 0.281 0.000 0.785 249 S HN 0.487 nan 8.310 nan 0.000 0.517 250 G N 1.197 110.049 108.800 0.087 0.000 2.176 250 G HA2 -0.253 3.708 3.960 0.001 0.000 0.253 250 G HA3 -0.253 3.708 3.960 0.001 0.000 0.253 250 G C -0.058 174.869 174.900 0.044 0.000 0.979 250 G CA 0.283 45.414 45.100 0.051 0.000 0.641 250 G HN 0.696 nan 8.290 nan 0.000 0.530 251 Q N 0.519 120.356 119.800 0.062 0.000 2.318 251 Q HA 0.603 4.944 4.340 0.001 0.000 0.222 251 Q C 0.568 176.576 176.000 0.012 0.000 1.003 251 Q CA 0.087 55.910 55.803 0.034 0.000 0.936 251 Q CB 1.171 29.930 28.738 0.034 0.000 1.204 251 Q HN 0.707 nan 8.270 nan 0.000 0.524 252 S N -0.245 115.450 115.700 -0.007 0.000 2.617 252 S HA 0.288 4.759 4.470 0.001 0.000 0.283 252 S C 1.155 175.732 174.600 -0.038 0.000 1.189 252 S CA -0.822 57.362 58.200 -0.027 0.000 1.036 252 S CB 0.563 63.745 63.200 -0.030 0.000 1.014 252 S HN 0.648 nan 8.310 nan 0.000 0.522 253 I N 1.234 121.762 120.570 -0.069 0.000 2.208 253 I HA -0.170 4.000 4.170 0.001 0.000 0.245 253 I C 2.309 178.402 176.117 -0.040 0.000 1.097 253 I CA 1.561 62.815 61.300 -0.077 0.000 1.363 253 I CB -0.972 36.911 38.000 -0.195 0.000 1.051 253 I HN 0.667 nan 8.210 nan 0.000 0.413 254 E N 0.842 121.018 120.200 -0.041 0.000 2.077 254 E HA -0.249 4.102 4.350 0.001 0.000 0.193 254 E C 2.008 178.602 176.600 -0.010 0.000 0.989 254 E CA 1.180 57.569 56.400 -0.018 0.000 0.800 254 E CB -0.312 29.377 29.700 -0.019 0.000 0.746 254 E HN 0.507 nan 8.360 nan 0.000 0.452 255 E N 0.065 120.255 120.200 -0.016 0.000 2.150 255 E HA -0.119 4.231 4.350 0.001 0.000 0.193 255 E C 1.779 178.374 176.600 -0.008 0.000 0.985 255 E CA 0.559 56.950 56.400 -0.014 0.000 0.814 255 E CB 0.000 29.691 29.700 -0.015 0.000 0.752 255 E HN 0.237 nan 8.360 nan 0.000 0.466 256 L N 0.381 121.606 121.223 0.003 0.000 2.179 256 L HA -0.069 4.272 4.340 0.001 0.000 0.208 256 L C 2.224 179.176 176.870 0.137 0.000 1.096 256 L CA 0.841 55.715 54.840 0.058 0.000 0.779 256 L CB -0.145 41.910 42.059 -0.007 0.000 0.922 256 L HN 0.145 nan 8.230 nan 0.000 0.443 257 E N -0.069 120.165 120.200 0.056 0.000 2.028 257 E HA -0.206 4.145 4.350 0.001 0.000 0.190 257 E C 2.190 178.816 176.600 0.043 0.000 0.984 257 E CA 0.671 57.100 56.400 0.048 0.000 0.800 257 E CB -0.036 29.679 29.700 0.024 0.000 0.758 257 E HN 0.262 nan 8.360 nan 0.000 0.448 258 R N 0.829 121.339 120.500 0.016 0.000 2.159 258 R HA -0.290 4.050 4.340 0.001 0.000 0.252 258 R C 2.418 178.702 176.300 -0.027 0.000 1.144 258 R CA 2.196 58.293 56.100 -0.005 0.000 0.961 258 R CB -0.184 30.106 30.300 -0.016 0.000 0.877 258 R HN 0.186 nan 8.270 nan 0.000 0.444 259 Q N -1.246 118.525 119.800 -0.049 0.000 2.311 259 Q HA -0.119 4.222 4.340 0.001 0.000 0.203 259 Q C -0.091 175.708 176.000 -0.335 0.000 0.954 259 Q CA 1.051 56.729 55.803 -0.209 0.000 0.885 259 Q CB 0.394 28.956 28.738 -0.293 0.000 0.963 259 Q HN 0.398 nan 8.270 nan 0.000 0.471 260 Y N 0.964 121.265 120.300 0.002 0.000 2.617 260 Y HA 0.291 4.841 4.550 0.001 0.000 0.328 260 Y C -0.862 175.028 175.900 -0.016 0.000 0.946 260 Y CA -0.655 57.453 58.100 0.014 0.000 1.241 260 Y CB 0.729 39.198 38.460 0.015 0.000 1.226 260 Y HN -0.052 nan 8.280 nan 0.000 0.582 261 E N 0.469 120.709 120.200 0.067 0.000 2.152 261 E HA 0.327 4.677 4.350 0.001 0.000 0.285 261 E C 0.955 177.571 176.600 0.027 0.000 1.043 261 E CA 0.338 56.759 56.400 0.036 0.000 0.839 261 E CB 1.282 30.988 29.700 0.011 0.000 1.069 261 E HN 0.711 nan 8.360 nan 0.000 0.399 262 G N 3.479 112.290 108.800 0.018 0.000 2.184 262 G HA2 -0.264 3.697 3.960 0.001 0.000 0.264 262 G HA3 -0.264 3.697 3.960 0.001 0.000 0.264 262 G C 0.296 175.207 174.900 0.018 0.000 0.975 262 G CA 0.120 45.222 45.100 0.005 0.000 0.642 262 G HN 0.341 nan 8.290 nan 0.000 0.536 263 K N 1.216 121.656 120.400 0.067 0.000 2.355 263 K HA 0.532 4.853 4.320 0.001 0.000 0.270 263 K C 1.090 177.711 176.600 0.035 0.000 1.003 263 K CA 0.332 56.688 56.287 0.115 0.000 0.957 263 K CB 0.510 33.194 32.500 0.307 0.000 0.939 263 K HN 0.429 nan 8.250 nan 0.000 0.482 264 G N 0.288 109.097 108.800 0.015 0.000 2.568 264 G HA2 0.260 4.221 3.960 0.001 0.000 0.293 264 G HA3 0.260 4.221 3.960 0.001 0.000 0.293 264 G C 0.053 174.976 174.900 0.038 0.000 1.347 264 G CA -0.354 44.671 45.100 -0.124 0.000 1.039 264 G HN 0.455 nan 8.290 nan 0.000 0.523 265 Y N 0.481 120.817 120.300 0.060 0.000 2.314 265 Y HA 0.055 4.606 4.550 0.001 0.000 0.293 265 Y C 2.836 178.818 175.900 0.136 0.000 1.129 265 Y CA 0.316 58.481 58.100 0.107 0.000 1.201 265 Y CB -1.114 37.391 38.460 0.076 0.000 0.999 265 Y HN 0.490 nan 8.280 nan 0.000 0.541 266 G N 0.862 109.797 108.800 0.225 0.000 2.586 266 G HA2 -0.293 3.668 3.960 0.001 0.000 0.218 266 G HA3 -0.293 3.668 3.960 0.001 0.000 0.218 266 G C 1.772 176.766 174.900 0.156 0.000 1.216 266 G CA 2.693 47.885 45.100 0.154 0.000 0.786 266 G HN 0.338 nan 8.290 nan 0.000 0.583 267 V N -1.465 118.559 119.914 0.183 0.000 2.358 267 V HA -0.040 4.080 4.120 0.001 0.000 0.246 267 V C 2.464 178.709 176.094 0.252 0.000 1.047 267 V CA 1.861 64.287 62.300 0.211 0.000 1.035 267 V CB -1.049 30.926 31.823 0.253 0.000 0.658 267 V HN 0.225 nan 8.190 nan 0.000 0.452 268 F N 1.763 121.761 119.950 0.080 0.000 2.095 268 F HA -0.110 4.418 4.527 0.001 0.000 0.298 268 F C 2.417 178.220 175.800 0.004 0.000 1.104 268 F CA 2.111 60.043 58.000 -0.113 0.000 1.232 268 F CB -0.350 38.504 39.000 -0.244 0.000 0.987 268 F HN 0.015 nan 8.300 nan 0.000 0.475 269 K N -0.148 120.269 120.400 0.029 0.000 2.097 269 K HA -0.089 4.232 4.320 0.001 0.000 0.205 269 K C 2.255 178.788 176.600 -0.111 0.000 1.050 269 K CA 1.064 57.302 56.287 -0.083 0.000 0.938 269 K CB -0.459 32.063 32.500 0.038 0.000 0.718 269 K HN 0.349 nan 8.250 nan 0.000 0.442 270 A N 1.513 124.316 122.820 -0.029 0.000 1.969 270 A HA -0.170 4.150 4.320 0.001 0.000 0.218 270 A C 1.644 179.192 177.584 -0.060 0.000 1.169 270 A CA 1.552 53.575 52.037 -0.025 0.000 0.635 270 A CB -0.200 18.818 19.000 0.030 0.000 0.810 270 A HN 0.160 nan 8.150 nan 0.000 0.445 271 D N -0.477 119.891 120.400 -0.054 0.000 2.103 271 D HA -0.093 4.548 4.640 0.001 0.000 0.199 271 D C 1.875 177.969 176.300 -0.343 0.000 0.978 271 D CA 1.141 55.108 54.000 -0.055 0.000 0.829 271 D CB -0.230 40.698 40.800 0.213 0.000 0.981 271 D HN 0.339 nan 8.370 nan 0.000 0.464 272 L N 1.183 122.054 121.223 -0.586 0.000 2.093 272 L HA -0.018 4.323 4.340 0.001 0.000 0.208 272 L C 2.071 178.677 176.870 -0.440 0.000 1.085 272 L CA 1.531 55.876 54.840 -0.825 0.000 0.755 272 L CB -0.746 40.828 42.059 -0.809 0.000 0.904 272 L HN -0.079 nan 8.230 nan 0.000 0.435 273 A N -1.344 121.306 122.820 -0.283 0.000 2.019 273 A HA -0.170 4.151 4.320 0.001 0.000 0.219 273 A C 2.109 179.599 177.584 -0.156 0.000 1.164 273 A CA 1.404 53.333 52.037 -0.180 0.000 0.644 273 A CB -0.378 18.549 19.000 -0.121 0.000 0.805 273 A HN 0.585 nan 8.150 nan 0.000 0.449 274 Q N -0.717 118.984 119.800 -0.165 0.000 2.302 274 Q HA -0.021 4.319 4.340 0.001 0.000 0.202 274 Q C 2.312 178.235 176.000 -0.128 0.000 0.936 274 Q CA 1.454 57.186 55.803 -0.118 0.000 0.886 274 Q CB -0.495 28.196 28.738 -0.079 0.000 0.986 274 Q HN 0.698 nan 8.270 nan 0.000 0.487 275 V N -1.705 118.086 119.914 -0.206 0.000 2.591 275 V HA -0.081 4.040 4.120 0.001 0.000 0.249 275 V C 2.035 178.050 176.094 -0.130 0.000 1.053 275 V CA 0.985 63.180 62.300 -0.174 0.000 1.068 275 V CB -0.420 31.245 31.823 -0.264 0.000 0.689 275 V HN 0.034 nan 8.190 nan 0.000 0.462 276 V N 0.533 120.353 119.914 -0.158 0.000 2.283 276 V HA -0.158 3.963 4.120 0.001 0.000 0.243 276 V C 2.536 178.566 176.094 -0.108 0.000 1.039 276 V CA 2.563 64.792 62.300 -0.119 0.000 1.016 276 V CB -0.498 31.251 31.823 -0.124 0.000 0.650 276 V HN 0.486 nan 8.190 nan 0.000 0.449 277 I N -0.231 120.279 120.570 -0.101 0.000 2.163 277 I HA -0.236 3.935 4.170 0.001 0.000 0.243 277 I C 2.667 178.744 176.117 -0.068 0.000 1.085 277 I CA 1.376 62.627 61.300 -0.081 0.000 1.347 277 I CB -0.394 37.565 38.000 -0.069 0.000 1.044 277 I HN 0.281 nan 8.210 nan 0.000 0.408 278 E N 0.558 120.722 120.200 -0.059 0.000 2.097 278 E HA -0.191 4.160 4.350 0.001 0.000 0.196 278 E C 2.248 178.829 176.600 -0.032 0.000 1.000 278 E CA 1.884 58.262 56.400 -0.037 0.000 0.804 278 E CB -0.602 29.081 29.700 -0.028 0.000 0.740 278 E HN 0.461 nan 8.360 nan 0.000 0.454 279 T N 0.825 115.351 114.554 -0.046 0.000 2.770 279 T HA 0.012 4.363 4.350 0.001 0.000 0.263 279 T C 1.928 176.551 174.700 -0.129 0.000 1.039 279 T CA 0.637 62.710 62.100 -0.046 0.000 1.142 279 T CB -0.104 68.755 68.868 -0.014 0.000 0.868 279 T HN 0.097 nan 8.240 nan 0.000 0.435 280 L N 0.980 122.099 121.223 -0.174 0.000 2.395 280 L HA 0.113 4.453 4.340 0.001 0.000 0.218 280 L C 2.737 179.536 176.870 -0.117 0.000 1.130 280 L CA 0.709 55.424 54.840 -0.208 0.000 0.826 280 L CB -0.503 41.436 42.059 -0.200 0.000 0.941 280 L HN 0.258 nan 8.230 nan 0.000 0.451 281 R N 1.363 121.820 120.500 -0.072 0.000 2.066 281 R HA -0.092 4.248 4.340 0.001 0.000 0.232 281 R C -0.499 175.796 176.300 -0.008 0.000 1.131 281 R CA 1.358 57.438 56.100 -0.032 0.000 0.955 281 R CB -1.219 29.066 30.300 -0.024 0.000 0.851 281 R HN 0.168 nan 8.270 nan 0.000 0.432 282 P HA -0.117 nan 4.420 nan 0.000 0.217 282 P C 1.398 178.719 177.300 0.036 0.000 1.151 282 P CA 1.307 64.422 63.100 0.025 0.000 0.828 282 P CB -0.100 31.619 31.700 0.032 0.000 0.788 283 I N -0.242 120.330 120.570 0.003 0.000 2.208 283 I HA -0.267 3.904 4.170 0.001 0.000 0.245 283 I C 2.720 178.857 176.117 0.034 0.000 1.097 283 I CA 1.651 62.952 61.300 0.003 0.000 1.363 283 I CB -0.710 37.231 38.000 -0.099 0.000 1.051 283 I HN -0.020 nan 8.210 nan 0.000 0.413 284 Q N 0.280 120.084 119.800 0.007 0.000 2.119 284 Q HA -0.227 4.114 4.340 0.001 0.000 0.201 284 Q C 2.103 178.192 176.000 0.150 0.000 0.972 284 Q CA 1.340 57.174 55.803 0.052 0.000 0.847 284 Q CB -0.018 28.748 28.738 0.046 0.000 0.903 284 Q HN 0.434 nan 8.270 nan 0.000 0.433 285 E N 0.454 120.704 120.200 0.084 0.000 2.038 285 E HA -0.197 4.154 4.350 0.001 0.000 0.195 285 E C 1.966 178.506 176.600 -0.100 0.000 1.000 285 E CA 1.192 57.589 56.400 -0.005 0.000 0.803 285 E CB 0.129 29.831 29.700 0.005 0.000 0.750 285 E HN 0.186 nan 8.360 nan 0.000 0.448 286 R N -0.809 119.727 120.500 0.060 0.000 2.092 286 R HA -0.153 4.188 4.340 0.001 0.000 0.231 286 R C 2.330 178.767 176.300 0.229 0.000 1.119 286 R CA 1.271 57.463 56.100 0.154 0.000 0.970 286 R CB -0.418 30.029 30.300 0.245 0.000 0.864 286 R HN 0.297 nan 8.270 nan 0.000 0.440 287 Y N 1.122 121.462 120.300 0.066 0.000 2.151 287 Y HA -0.307 4.243 4.550 0.001 0.000 0.284 287 Y C 1.860 177.728 175.900 -0.055 0.000 1.166 287 Y CA 1.933 60.035 58.100 0.003 0.000 1.163 287 Y CB -0.359 37.990 38.460 -0.185 0.000 0.974 287 Y HN 0.153 nan 8.280 nan 0.000 0.511 288 H N -2.053 116.976 119.070 -0.068 0.000 2.389 288 H HA -0.081 4.476 4.556 0.001 0.000 0.299 288 H C 1.922 177.159 175.328 -0.152 0.000 1.081 288 H CA 1.899 57.838 56.048 -0.181 0.000 1.345 288 H CB -0.233 29.446 29.762 -0.138 0.000 1.393 288 H HN 0.548 nan 8.280 nan 0.000 0.520 289 H N -1.481 117.599 119.070 0.016 0.000 2.389 289 H HA -0.104 4.453 4.556 0.001 0.000 0.299 289 H C 0.462 175.686 175.328 -0.173 0.000 1.081 289 H CA 0.078 56.057 56.048 -0.116 0.000 1.345 289 H CB 0.110 29.743 29.762 -0.215 0.000 1.393 289 H HN 0.303 nan 8.280 nan 0.000 0.520 293 S N 1.068 116.787 115.700 0.031 0.000 2.646 293 S HA 0.230 4.701 4.470 0.001 0.000 0.276 293 S C 0.658 175.294 174.600 0.061 0.000 1.222 293 S CA 0.070 58.277 58.200 0.012 0.000 1.014 293 S CB 1.360 64.520 63.200 -0.066 0.000 0.991 293 S HN 0.341 nan 8.310 nan 0.000 0.533 294 E N 1.109 121.336 120.200 0.045 0.000 2.476 294 E HA 0.182 4.533 4.350 0.001 0.000 0.196 294 E C 0.800 177.455 176.600 0.091 0.000 1.029 294 E CA -0.109 56.328 56.400 0.061 0.000 0.896 294 E CB 0.135 29.856 29.700 0.035 0.000 1.012 294 E HN 0.585 nan 8.360 nan 0.000 0.475 295 E N 1.070 121.342 120.200 0.121 0.000 2.285 295 E HA -0.094 4.257 4.350 0.001 0.000 0.194 295 E C 1.627 178.431 176.600 0.340 0.000 0.997 295 E CA 0.296 56.809 56.400 0.188 0.000 0.845 295 E CB -0.021 29.751 29.700 0.121 0.000 0.782 295 E HN 0.364 nan 8.360 nan 0.000 0.491 296 L N 0.887 122.333 121.223 0.372 0.000 1.976 296 L HA -0.145 4.196 4.340 0.001 0.000 0.209 296 L C 1.626 178.557 176.870 0.102 0.000 1.071 296 L CA 2.161 57.165 54.840 0.274 0.000 0.746 296 L CB -0.776 41.428 42.059 0.241 0.000 0.890 296 L HN 0.062 nan 8.230 nan 0.000 0.432 297 D N -0.724 119.727 120.400 0.086 0.000 2.221 297 D HA -0.201 4.440 4.640 0.001 0.000 0.204 297 D C 2.347 178.678 176.300 0.052 0.000 0.982 297 D CA 0.969 54.998 54.000 0.049 0.000 0.857 297 D CB 0.082 40.907 40.800 0.042 0.000 0.934 297 D HN 0.279 nan 8.370 nan 0.000 0.475 298 R N -0.143 120.402 120.500 0.075 0.000 2.115 298 R HA -0.022 4.319 4.340 0.001 0.000 0.226 298 R C 2.323 178.663 176.300 0.066 0.000 1.100 298 R CA 0.306 56.448 56.100 0.070 0.000 0.980 298 R CB -0.041 30.309 30.300 0.083 0.000 0.875 298 R HN -0.007 nan 8.270 nan 0.000 0.445 299 V N 0.689 120.646 119.914 0.071 0.000 2.427 299 V HA -0.201 3.919 4.120 0.001 0.000 0.248 299 V C 2.019 178.121 176.094 0.014 0.000 1.051 299 V CA 1.540 63.860 62.300 0.033 0.000 1.048 299 V CB -0.292 31.509 31.823 -0.037 0.000 0.666 299 V HN 0.300 nan 8.190 nan 0.000 0.456 300 L N -0.541 120.688 121.223 0.010 0.000 2.217 300 L HA -0.092 4.249 4.340 0.001 0.000 0.211 300 L C 2.256 179.158 176.870 0.054 0.000 1.107 300 L CA 1.045 55.901 54.840 0.027 0.000 0.783 300 L CB -0.540 41.522 42.059 0.005 0.000 0.919 300 L HN 0.305 nan 8.230 nan 0.000 0.442 301 D N 0.053 120.479 120.400 0.043 0.000 2.097 301 D HA -0.173 4.468 4.640 0.001 0.000 0.197 301 D C 2.131 178.456 176.300 0.043 0.000 0.984 301 D CA 1.024 55.050 54.000 0.044 0.000 0.826 301 D CB 0.034 40.856 40.800 0.038 0.000 0.973 301 D HN 0.263 nan 8.370 nan 0.000 0.460 302 E N 0.226 120.449 120.200 0.039 0.000 2.058 302 E HA -0.144 4.207 4.350 0.001 0.000 0.194 302 E C 2.135 178.750 176.600 0.026 0.000 0.997 302 E CA 1.155 57.573 56.400 0.031 0.000 0.801 302 E CB -0.301 29.418 29.700 0.031 0.000 0.746 302 E HN 0.286 nan 8.360 nan 0.000 0.450 303 G N 1.049 109.875 108.800 0.043 0.000 2.440 303 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 303 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 303 G C 1.667 176.579 174.900 0.020 0.000 1.154 303 G CA 1.111 46.246 45.100 0.059 0.000 0.767 303 G HN 0.367 nan 8.290 nan 0.000 0.552 304 A N 0.026 122.893 122.820 0.078 0.000 2.014 304 A HA 0.126 4.446 4.320 0.001 0.000 0.218 304 A C 2.120 179.710 177.584 0.011 0.000 1.163 304 A CA 1.661 53.737 52.037 0.065 0.000 0.652 304 A CB -0.214 18.857 19.000 0.119 0.000 0.808 304 A HN 0.435 nan 8.150 nan 0.000 0.449 305 E N -0.029 120.180 120.200 0.014 0.000 2.051 305 E HA -0.121 4.230 4.350 0.001 0.000 0.189 305 E C 1.856 178.460 176.600 0.006 0.000 0.979 305 E CA 0.889 57.298 56.400 0.015 0.000 0.803 305 E CB -0.053 29.659 29.700 0.020 0.000 0.761 305 E HN 0.543 nan 8.360 nan 0.000 0.451 306 K N 0.193 120.589 120.400 -0.007 0.000 2.097 306 K HA -0.095 4.226 4.320 0.001 0.000 0.205 306 K C 2.100 178.713 176.600 0.021 0.000 1.050 306 K CA 0.990 57.279 56.287 0.003 0.000 0.938 306 K CB -0.062 32.426 32.500 -0.020 0.000 0.718 306 K HN 0.025 nan 8.250 nan 0.000 0.442 307 A N 1.620 124.392 122.820 -0.079 0.000 1.897 307 A HA -0.160 4.161 4.320 0.001 0.000 0.215 307 A C 1.819 179.440 177.584 0.062 0.000 1.181 307 A CA 1.560 53.535 52.037 -0.103 0.000 0.620 307 A CB -0.633 17.872 19.000 -0.825 0.000 0.821 307 A HN 0.323 nan 8.150 nan 0.000 0.443 308 N N -0.987 117.727 118.700 0.023 0.000 2.166 308 N HA -0.160 4.581 4.740 0.001 0.000 0.186 308 N C 2.041 177.572 175.510 0.035 0.000 1.019 308 N CA 1.114 54.193 53.050 0.048 0.000 0.856 308 N CB -0.135 38.378 38.487 0.044 0.000 0.993 308 N HN 0.511 nan 8.380 nan 0.000 0.426 309 R N 0.724 121.247 120.500 0.038 0.000 2.088 309 R HA -0.131 4.210 4.340 0.001 0.000 0.232 309 R C 1.866 178.185 176.300 0.032 0.000 1.136 309 R CA 1.542 57.662 56.100 0.033 0.000 0.926 309 R CB -0.582 29.742 30.300 0.039 0.000 0.837 309 R HN 0.047 nan 8.270 nan 0.000 0.429 310 V N 1.170 121.129 119.914 0.074 0.000 2.233 310 V HA -0.268 3.853 4.120 0.001 0.000 0.247 310 V C 2.559 178.615 176.094 -0.064 0.000 1.050 310 V CA 2.131 64.471 62.300 0.067 0.000 1.010 310 V CB -0.892 31.068 31.823 0.227 0.000 0.637 310 V HN 0.617 nan 8.190 nan 0.000 0.444 311 A N -1.180 121.566 122.820 -0.123 0.000 1.933 311 A HA -0.216 4.105 4.320 0.001 0.000 0.218 311 A C 2.492 179.969 177.584 -0.177 0.000 1.175 311 A CA 2.149 53.995 52.037 -0.318 0.000 0.628 311 A CB -0.738 18.045 19.000 -0.361 0.000 0.814 311 A HN 0.461 nan 8.150 nan 0.000 0.444 312 S N -0.694 114.958 115.700 -0.080 0.000 2.399 312 S HA -0.075 4.396 4.470 0.001 0.000 0.231 312 S C 1.189 175.753 174.600 -0.060 0.000 1.022 312 S CA 1.125 59.294 58.200 -0.052 0.000 0.983 312 S CB -0.257 62.932 63.200 -0.018 0.000 0.803 312 S HN 0.702 nan 8.310 nan 0.000 0.480 316 R N 1.699 122.160 120.500 -0.065 0.000 2.082 316 R HA -0.059 4.282 4.340 0.001 0.000 0.234 316 R C 1.126 177.390 176.300 -0.060 0.000 1.136 316 R CA 1.557 57.626 56.100 -0.051 0.000 0.935 316 R CB -0.303 29.970 30.300 -0.045 0.000 0.842 316 R HN 0.497 nan 8.270 nan 0.000 0.430 320 Q N 1.912 121.670 119.800 -0.071 0.000 2.167 320 Q HA 0.102 4.442 4.340 0.001 0.000 0.202 320 Q C 0.727 176.673 176.000 -0.089 0.000 0.970 320 Q CA 1.443 57.208 55.803 -0.063 0.000 0.855 320 Q CB 0.101 28.809 28.738 -0.050 0.000 0.911 320 Q HN 0.224 nan 8.270 nan 0.000 0.438 324 L N 1.246 122.460 121.223 -0.014 0.000 2.397 324 L HA 0.490 4.831 4.340 0.001 0.000 0.271 324 L C 1.691 178.562 176.870 0.002 0.000 1.148 324 L CA 0.923 55.767 54.840 0.007 0.000 0.825 324 L CB 0.939 43.010 42.059 0.021 0.000 1.117 324 L HN 0.493 nan 8.230 nan 0.000 0.456 325 G N 4.141 112.946 108.800 0.007 0.000 2.629 325 G HA2 -0.298 3.663 3.960 0.001 0.000 0.313 325 G HA3 -0.298 3.663 3.960 0.001 0.000 0.313 325 G C 0.069 174.968 174.900 -0.002 0.000 1.217 325 G CA 0.299 45.400 45.100 0.002 0.000 0.994 325 G HN 0.679 nan 8.290 nan 0.000 0.549 326 R N 0.000 120.497 120.500 -0.005 0.000 2.786 326 R HA 0.000 4.341 4.340 0.001 0.000 0.208 326 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 326 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535