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_I 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 PEARIPKVGA RIXSLVDPTK KXSKSDPNPK DATA SEQUENCE AYITLLDDAK TIEKKIKSXX XXSEGTXXXX 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 0.000 176.758 176.600 0.263 0.000 0.988 2 K CA 0.000 56.411 56.287 0.206 0.000 0.838 2 K CB 0.000 32.691 32.500 0.319 0.000 1.064 3 T N 2.665 117.341 114.554 0.202 0.000 2.806 3 T HA 0.512 4.860 4.350 -0.003 0.000 0.290 3 T C 0.005 174.793 174.700 0.147 0.000 0.966 3 T CA -0.302 61.927 62.100 0.215 0.000 1.060 3 T CB 0.424 69.450 68.868 0.263 0.000 0.927 3 T HN 0.280 nan 8.240 nan 0.000 0.485 4 I N 3.113 123.738 120.570 0.093 0.000 2.433 4 I HA 0.475 4.643 4.170 -0.003 0.000 0.292 4 I C -1.032 175.128 176.117 0.072 0.000 1.001 4 I CA -0.856 60.422 61.300 -0.037 0.000 1.119 4 I CB 1.552 39.366 38.000 -0.309 0.000 1.289 4 I HN 0.542 nan 8.210 nan 0.000 0.438 5 F N 5.956 125.884 119.950 -0.037 0.000 2.477 5 F HA 0.540 5.065 4.527 -0.003 0.000 0.335 5 F C -0.261 175.524 175.800 -0.026 0.000 1.130 5 F CA -0.227 57.764 58.000 -0.015 0.000 0.948 5 F CB 1.647 40.657 39.000 0.015 0.000 1.154 5 F HN 0.292 nan 8.300 nan 0.000 0.439 6 S N 3.767 119.109 115.700 -0.596 0.000 2.519 6 S HA 0.756 5.224 4.470 -0.003 0.000 0.309 6 S C -0.405 173.884 174.600 -0.518 0.000 1.100 6 S CA -0.451 57.564 58.200 -0.307 0.000 1.059 6 S CB 1.061 64.232 63.200 -0.047 0.000 1.008 6 S HN 1.018 nan 8.310 nan 0.000 0.478 7 G N 4.497 113.180 108.800 -0.194 0.000 2.422 7 G HA2 0.583 4.541 3.960 -0.003 0.000 0.317 7 G HA3 0.583 4.541 3.960 -0.003 0.000 0.317 7 G C -0.617 174.209 174.900 -0.124 0.000 1.210 7 G CA -0.526 44.491 45.100 -0.138 0.000 0.930 7 G HN 0.661 nan 8.290 nan 0.000 0.468 8 I N 1.756 122.214 120.570 -0.187 0.000 2.378 8 I HA 0.340 4.509 4.170 -0.003 0.000 0.291 8 I C 0.154 176.173 176.117 -0.162 0.000 0.992 8 I CA -0.948 60.248 61.300 -0.172 0.000 1.154 8 I CB 1.373 39.210 38.000 -0.271 0.000 1.315 8 I HN 0.326 nan 8.210 nan 0.000 0.448 16 I N -0.642 119.942 120.570 0.022 0.000 3.564 16 I HA 0.445 4.613 4.170 -0.003 0.000 0.294 16 I C 1.979 178.142 176.117 0.076 0.000 1.289 16 I CA 0.786 62.116 61.300 0.049 0.000 1.325 16 I CB -0.579 37.433 38.000 0.021 0.000 1.039 16 I HN 0.753 nan 8.210 nan 0.000 0.474 17 G N 1.234 110.061 108.800 0.045 0.000 2.430 17 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.216 17 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.216 17 G C 1.331 176.240 174.900 0.016 0.000 1.146 17 G CA 0.619 45.738 45.100 0.031 0.000 0.793 17 G HN 0.461 nan 8.290 nan 0.000 0.537 18 N N -0.998 117.706 118.700 0.008 0.000 2.173 18 N HA -0.037 4.701 4.740 -0.003 0.000 0.184 18 N C 1.795 177.285 175.510 -0.034 0.000 1.025 18 N CA 0.516 53.551 53.050 -0.026 0.000 0.852 18 N CB -0.238 38.227 38.487 -0.037 0.000 0.998 18 N HN 0.273 nan 8.380 nan 0.000 0.427 19 Y N 1.719 121.942 120.300 -0.128 0.000 2.069 19 Y HA -0.230 4.318 4.550 -0.003 0.000 0.278 19 Y C 1.793 177.635 175.900 -0.097 0.000 1.175 19 Y CA 1.576 59.591 58.100 -0.142 0.000 1.134 19 Y CB -0.420 37.971 38.460 -0.115 0.000 0.965 19 Y HN 0.049 nan 8.280 nan 0.000 0.498 20 I N -0.473 120.071 120.570 -0.042 0.000 2.252 20 I HA -0.225 3.943 4.170 -0.003 0.000 0.245 20 I C 2.657 178.724 176.117 -0.084 0.000 1.102 20 I CA 1.355 62.602 61.300 -0.088 0.000 1.385 20 I CB -1.066 36.938 38.000 0.007 0.000 1.064 20 I HN 0.327 nan 8.210 nan 0.000 0.414 21 G N 0.153 108.921 108.800 -0.053 0.000 2.505 21 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.214 21 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.214 21 G C 1.615 176.485 174.900 -0.049 0.000 1.237 21 G CA 0.966 46.046 45.100 -0.033 0.000 0.802 21 G HN 0.487 nan 8.290 nan 0.000 0.549 22 A N -1.319 121.423 122.820 -0.130 0.000 2.070 22 A HA 0.536 4.854 4.320 -0.003 0.000 0.202 22 A C 2.020 179.199 177.584 -0.675 0.000 1.277 22 A CA 0.834 52.736 52.037 -0.224 0.000 0.872 22 A CB -0.001 18.887 19.000 -0.185 0.000 0.933 22 A HN 0.376 nan 8.150 nan 0.000 0.475 23 L N -0.377 120.524 121.223 -0.537 0.000 2.286 23 L HA 0.319 4.657 4.340 -0.003 0.000 0.203 23 L C 2.197 178.773 176.870 -0.491 0.000 1.068 23 L CA 1.694 56.131 54.840 -0.673 0.000 0.811 23 L CB -0.400 41.374 42.059 -0.475 0.000 0.989 23 L HN 0.366 nan 8.230 nan 0.000 0.467 24 R N -0.321 119.883 120.500 -0.493 0.000 2.115 24 R HA -0.149 4.189 4.340 -0.003 0.000 0.230 24 R C 2.093 178.273 176.300 -0.199 0.000 1.111 24 R CA 1.778 57.509 56.100 -0.615 0.000 0.976 24 R CB -0.213 29.472 30.300 -1.025 0.000 0.870 24 R HN 0.660 nan 8.270 nan 0.000 0.445 25 Q N -0.669 119.134 119.800 0.005 0.000 2.311 25 Q HA -0.106 4.232 4.340 -0.003 0.000 0.203 25 Q C 1.742 177.937 176.000 0.325 0.000 0.954 25 Q CA 1.050 56.953 55.803 0.167 0.000 0.885 25 Q CB -0.281 28.578 28.738 0.200 0.000 0.963 25 Q HN 0.455 nan 8.270 nan 0.000 0.471 26 F N 1.423 121.373 119.950 0.000 0.000 2.365 26 F HA -0.101 4.424 4.527 -0.004 0.000 0.300 26 F C 2.153 177.995 175.800 0.069 0.000 1.090 26 F CA 0.096 58.148 58.000 0.088 0.000 1.408 26 F CB 0.018 39.133 39.000 0.191 0.000 1.060 26 F HN -0.140 nan 8.300 nan 0.000 0.534 27 V N -0.092 119.941 119.914 0.199 0.000 2.794 27 V HA -0.284 3.834 4.120 -0.003 0.000 0.260 27 V C 1.626 177.842 176.094 0.203 0.000 1.103 27 V CA 1.890 64.271 62.300 0.134 0.000 1.125 27 V CB -0.591 31.280 31.823 0.080 0.000 0.702 27 V HN 0.300 nan 8.190 nan 0.000 0.494 28 E N -1.270 119.055 120.200 0.209 0.000 2.414 28 E HA 0.233 4.581 4.350 -0.003 0.000 0.208 28 E C 1.854 178.597 176.600 0.238 0.000 0.820 28 E CA -0.009 56.534 56.400 0.237 0.000 1.143 28 E CB 0.105 29.889 29.700 0.141 0.000 1.150 28 E HN 0.409 nan 8.360 nan 0.000 0.540 29 L N 1.615 122.946 121.223 0.181 0.000 2.275 29 L HA -0.143 4.195 4.340 -0.003 0.000 0.215 29 L C 2.208 179.201 176.870 0.206 0.000 1.119 29 L CA 1.165 56.120 54.840 0.191 0.000 0.790 29 L CB -0.399 41.647 42.059 -0.021 0.000 0.919 29 L HN 0.258 nan 8.230 nan 0.000 0.443 30 Q N -1.198 118.681 119.800 0.132 0.000 2.364 30 Q HA -0.180 4.159 4.340 -0.003 0.000 0.207 30 Q C 1.628 177.573 176.000 -0.091 0.000 0.970 30 Q CA 1.175 56.999 55.803 0.036 0.000 0.888 30 Q CB -0.278 28.466 28.738 0.011 0.000 0.951 30 Q HN 0.580 nan 8.270 nan 0.000 0.469 31 H N 0.426 119.542 119.070 0.077 0.000 2.497 31 H HA 0.058 4.612 4.556 -0.003 0.000 0.282 31 H C 1.235 176.556 175.328 -0.012 0.000 1.003 31 H CA 1.273 57.341 56.048 0.033 0.000 1.307 31 H CB 0.442 30.221 29.762 0.027 0.000 1.437 31 H HN 0.510 nan 8.280 nan 0.000 0.544 32 E N -0.435 119.810 120.200 0.075 0.000 2.474 32 E HA 0.026 4.374 4.350 -0.003 0.000 0.194 32 E C -0.606 175.775 176.600 -0.366 0.000 1.041 32 E CA -0.032 56.280 56.400 -0.147 0.000 0.874 32 E CB 0.572 30.151 29.700 -0.202 0.000 0.914 32 E HN 0.263 nan 8.360 nan 0.000 0.498 33 Y N -0.369 119.921 120.300 -0.017 0.000 2.581 33 Y HA 0.244 4.792 4.550 -0.003 0.000 0.345 33 Y C -0.269 175.597 175.900 -0.056 0.000 1.036 33 Y CA -1.186 56.888 58.100 -0.043 0.000 1.042 33 Y CB 1.562 39.970 38.460 -0.087 0.000 1.289 33 Y HN -0.167 nan 8.280 nan 0.000 0.471 34 N N 2.253 121.040 118.700 0.145 0.000 2.558 34 N HA 0.296 5.034 4.740 -0.003 0.000 0.233 34 N C -1.518 173.971 175.510 -0.034 0.000 1.038 34 N CA -0.193 52.872 53.050 0.025 0.000 0.934 34 N CB 0.211 38.739 38.487 0.069 0.000 1.175 34 N HN 0.481 nan 8.380 nan 0.000 0.512 35 C N 3.193 122.400 119.300 -0.156 0.000 2.358 35 C HA 0.460 4.918 4.460 -0.003 0.000 0.342 35 C C -0.509 174.143 174.990 -0.562 0.000 1.234 35 C CA -0.626 58.212 59.018 -0.301 0.000 1.969 35 C CB -0.462 27.113 27.740 -0.275 0.000 2.346 35 C HN 0.578 nan 8.230 nan 0.000 0.525 36 Y N 0.521 120.506 120.300 -0.526 0.000 2.376 36 Y HA 0.558 5.106 4.550 -0.003 0.000 0.340 36 Y C -0.352 175.009 175.900 -0.898 0.000 0.965 36 Y CA -0.576 57.242 58.100 -0.469 0.000 1.078 36 Y CB 1.008 39.296 38.460 -0.286 0.000 1.193 36 Y HN 0.574 nan 8.280 nan 0.000 0.452 37 F N 2.622 122.526 119.950 -0.076 0.000 2.434 37 F HA 0.369 4.895 4.527 -0.003 0.000 0.367 37 F C -0.251 175.251 175.800 -0.497 0.000 1.093 37 F CA -0.775 57.065 58.000 -0.266 0.000 1.085 37 F CB 0.887 39.802 39.000 -0.143 0.000 1.322 37 F HN 0.381 nan 8.300 nan 0.000 0.452 38 C N 6.018 124.941 119.300 -0.627 0.000 2.285 38 C HA 0.570 5.028 4.460 -0.003 0.000 0.335 38 C C 0.474 175.142 174.990 -0.537 0.000 1.267 38 C CA -0.807 57.699 59.018 -0.854 0.000 1.762 38 C CB -0.881 26.470 27.740 -0.649 0.000 2.365 38 C HN 0.689 nan 8.230 nan 0.000 0.527 39 I N 7.447 127.700 120.570 -0.527 0.000 2.294 39 I HA 0.101 4.269 4.170 -0.003 0.000 0.295 39 I C 0.627 176.581 176.117 -0.270 0.000 1.098 39 I CA -0.003 61.085 61.300 -0.353 0.000 1.277 39 I CB 0.640 38.455 38.000 -0.308 0.000 1.434 39 I HN 0.596 nan 8.210 nan 0.000 0.498 40 V N 2.993 122.804 119.914 -0.171 0.000 2.149 40 V HA 0.094 4.212 4.120 -0.003 0.000 0.245 40 V C 0.982 177.055 176.094 -0.036 0.000 1.349 40 V CA -0.458 61.816 62.300 -0.044 0.000 1.289 40 V CB -0.346 31.570 31.823 0.155 0.000 1.401 40 V HN 0.768 nan 8.190 nan 0.000 0.501 41 D N 2.085 122.432 120.400 -0.088 0.000 2.347 41 D HA -0.150 4.488 4.640 -0.003 0.000 0.215 41 D C 1.556 177.814 176.300 -0.070 0.000 0.976 41 D CA 0.809 54.762 54.000 -0.079 0.000 0.884 41 D CB 0.187 40.932 40.800 -0.092 0.000 0.915 41 D HN 0.656 nan 8.370 nan 0.000 0.526 42 Q N -0.776 118.976 119.800 -0.080 0.000 2.250 42 Q HA 0.004 4.342 4.340 -0.003 0.000 0.200 42 Q C 1.507 177.433 176.000 -0.124 0.000 0.941 42 Q CA 0.565 56.301 55.803 -0.112 0.000 0.872 42 Q CB -0.036 28.615 28.738 -0.144 0.000 0.965 42 Q HN 0.502 nan 8.270 nan 0.000 0.480 43 H N -0.031 119.007 119.070 -0.055 0.000 2.428 43 H HA 0.024 4.578 4.556 -0.003 0.000 0.296 43 H C 1.993 177.250 175.328 -0.118 0.000 1.062 43 H CA 0.980 56.980 56.048 -0.081 0.000 1.350 43 H CB 0.198 29.901 29.762 -0.098 0.000 1.403 43 H HN 0.286 nan 8.280 nan 0.000 0.533 44 A N 1.204 124.034 122.820 0.016 0.000 1.940 44 A HA -0.153 4.165 4.320 -0.003 0.000 0.219 44 A C 2.084 179.641 177.584 -0.044 0.000 1.176 44 A CA 1.611 53.629 52.037 -0.032 0.000 0.631 44 A CB -0.892 18.080 19.000 -0.046 0.000 0.814 44 A HN 0.579 nan 8.150 nan 0.000 0.446 45 I N -1.216 119.321 120.570 -0.054 0.000 3.550 45 I HA -0.020 4.149 4.170 -0.003 0.000 0.295 45 I C 1.653 177.743 176.117 -0.045 0.000 1.291 45 I CA 1.236 62.495 61.300 -0.068 0.000 1.298 45 I CB -0.864 37.083 38.000 -0.088 0.000 1.026 45 I HN 0.242 nan 8.210 nan 0.000 0.491 46 T N -0.865 113.671 114.554 -0.030 0.000 3.085 46 T HA 0.152 4.500 4.350 -0.003 0.000 0.263 46 T C 0.751 175.459 174.700 0.013 0.000 1.127 46 T CA 0.422 62.518 62.100 -0.006 0.000 1.103 46 T CB -0.703 68.144 68.868 -0.034 0.000 0.921 46 T HN 0.341 nan 8.240 nan 0.000 0.510 47 V N -3.888 116.033 119.914 0.012 0.000 3.074 47 V HA 0.552 4.670 4.120 -0.003 0.000 0.314 47 V C -0.266 175.890 176.094 0.104 0.000 1.117 47 V CA -2.219 60.123 62.300 0.069 0.000 1.014 47 V CB 1.485 33.338 31.823 0.050 0.000 1.057 47 V HN 0.382 nan 8.190 nan 0.000 0.438 48 W N 2.449 123.743 121.300 -0.010 0.000 2.264 48 W HA 0.297 4.955 4.660 -0.004 0.000 0.331 48 W C -0.708 175.805 176.519 -0.010 0.000 1.364 48 W CA 0.633 57.974 57.345 -0.007 0.000 1.253 48 W CB 0.813 30.272 29.460 -0.002 0.000 1.215 48 W HN 0.713 nan 8.180 nan 0.000 0.561 49 Q N 3.693 123.373 119.800 -0.201 0.000 2.397 49 Q HA 0.122 4.460 4.340 -0.003 0.000 0.275 49 Q C -1.294 174.623 176.000 -0.139 0.000 1.090 49 Q CA -0.751 55.008 55.803 -0.073 0.000 0.809 49 Q CB 2.386 31.065 28.738 -0.099 0.000 1.362 49 Q HN 0.510 nan 8.270 nan 0.000 0.431 50 D N 1.695 122.113 120.400 0.031 0.000 2.274 50 D HA 0.279 4.917 4.640 -0.003 0.000 0.239 50 D C -1.748 174.561 176.300 0.015 0.000 1.104 50 D CA -1.838 52.195 54.000 0.055 0.000 0.840 50 D CB 1.504 42.387 40.800 0.139 0.000 1.100 50 D HN 0.032 nan 8.370 nan 0.000 0.477 51 P HA -0.246 nan 4.420 nan 0.000 0.216 51 P C 1.076 178.393 177.300 0.028 0.000 1.154 51 P CA 1.238 64.331 63.100 -0.011 0.000 0.865 51 P CB -0.045 31.649 31.700 -0.010 0.000 0.789 52 H N -0.378 118.685 119.070 -0.011 0.000 2.357 52 H HA -0.077 4.477 4.556 -0.003 0.000 0.301 52 H C 1.892 177.220 175.328 0.000 0.000 1.082 52 H CA 1.275 57.321 56.048 -0.003 0.000 1.342 52 H CB -0.001 29.765 29.762 0.007 0.000 1.389 52 H HN 0.067 nan 8.280 nan 0.000 0.511 53 E N 0.556 120.774 120.200 0.030 0.000 2.072 53 E HA -0.133 4.215 4.350 -0.003 0.000 0.191 53 E C 2.419 178.979 176.600 -0.068 0.000 0.985 53 E CA 0.531 56.921 56.400 -0.017 0.000 0.801 53 E CB -0.148 29.585 29.700 0.054 0.000 0.750 53 E HN 0.311 nan 8.360 nan 0.000 0.452 54 L N 1.355 122.546 121.223 -0.053 0.000 1.955 54 L HA -0.188 4.150 4.340 -0.003 0.000 0.213 54 L C 2.504 179.319 176.870 -0.093 0.000 1.072 54 L CA 1.896 56.697 54.840 -0.066 0.000 0.755 54 L CB -0.622 41.399 42.059 -0.063 0.000 0.888 54 L HN -0.075 nan 8.230 nan 0.000 0.432 55 R N -0.496 119.940 120.500 -0.106 0.000 2.154 55 R HA -0.235 4.103 4.340 -0.003 0.000 0.248 55 R C 2.382 178.598 176.300 -0.141 0.000 1.155 55 R CA 2.031 58.061 56.100 -0.116 0.000 0.979 55 R CB -0.473 29.760 30.300 -0.113 0.000 0.869 55 R HN 0.742 nan 8.270 nan 0.000 0.452 56 Q N -0.737 118.947 119.800 -0.194 0.000 2.302 56 Q HA -0.056 4.282 4.340 -0.003 0.000 0.202 56 Q C 0.708 176.652 176.000 -0.093 0.000 0.936 56 Q CA 1.019 56.718 55.803 -0.173 0.000 0.886 56 Q CB 0.126 28.704 28.738 -0.267 0.000 0.986 56 Q HN 0.307 nan 8.270 nan 0.000 0.487 57 N N 0.839 119.489 118.700 -0.084 0.000 2.409 57 N HA 0.021 4.759 4.740 -0.003 0.000 0.179 57 N C 1.708 177.177 175.510 -0.069 0.000 1.032 57 N CA 0.635 53.650 53.050 -0.058 0.000 0.898 57 N CB 0.028 38.482 38.487 -0.055 0.000 0.971 57 N HN 0.345 nan 8.380 nan 0.000 0.441 58 I N 0.284 120.803 120.570 -0.084 0.000 2.353 58 I HA -0.135 4.033 4.170 -0.003 0.000 0.248 58 I C 2.463 178.524 176.117 -0.094 0.000 1.119 58 I CA 0.696 61.937 61.300 -0.099 0.000 1.417 58 I CB 0.008 37.949 38.000 -0.099 0.000 1.078 58 I HN 0.051 nan 8.210 nan 0.000 0.421 59 R N 0.380 120.835 120.500 -0.075 0.000 2.062 59 R HA -0.064 4.274 4.340 -0.003 0.000 0.229 59 R C 2.515 178.794 176.300 -0.036 0.000 1.128 59 R CA 0.979 57.040 56.100 -0.065 0.000 0.960 59 R CB -0.161 30.103 30.300 -0.059 0.000 0.855 59 R HN 0.238 nan 8.270 nan 0.000 0.432 60 R N 0.579 121.085 120.500 0.009 0.000 2.112 60 R HA -0.204 4.134 4.340 -0.003 0.000 0.242 60 R C 2.315 178.685 176.300 0.117 0.000 1.137 60 R CA 1.545 57.721 56.100 0.127 0.000 0.944 60 R CB -0.644 29.711 30.300 0.092 0.000 0.857 60 R HN 0.125 nan 8.270 nan 0.000 0.435 61 L N 0.575 121.803 121.223 0.008 0.000 2.012 61 L HA -0.142 4.196 4.340 -0.003 0.000 0.210 61 L C 2.315 179.148 176.870 -0.062 0.000 1.073 61 L CA 2.137 56.959 54.840 -0.031 0.000 0.748 61 L CB -0.774 41.209 42.059 -0.126 0.000 0.891 61 L HN 0.179 nan 8.230 nan 0.000 0.431 62 A N -0.692 122.053 122.820 -0.125 0.000 1.902 62 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 62 A C 2.422 179.897 177.584 -0.182 0.000 1.181 62 A CA 1.873 53.803 52.037 -0.178 0.000 0.623 62 A CB -1.180 17.714 19.000 -0.176 0.000 0.818 62 A HN 0.551 nan 8.150 nan 0.000 0.443 63 A N -0.798 121.946 122.820 -0.126 0.000 2.015 63 A HA 0.041 4.359 4.320 -0.003 0.000 0.219 63 A C 2.124 179.721 177.584 0.022 0.000 1.163 63 A CA 1.365 53.310 52.037 -0.153 0.000 0.646 63 A CB -0.464 18.460 19.000 -0.127 0.000 0.806 63 A HN 0.469 nan 8.150 nan 0.000 0.448 64 L N -2.350 118.968 121.223 0.158 0.000 2.179 64 L HA -0.097 4.241 4.340 -0.003 0.000 0.208 64 L C 2.358 179.243 176.870 0.025 0.000 1.096 64 L CA 0.834 55.758 54.840 0.139 0.000 0.779 64 L CB -0.297 41.813 42.059 0.085 0.000 0.922 64 L HN 0.437 nan 8.230 nan 0.000 0.443 65 Y N -0.282 119.903 120.300 -0.191 0.000 2.263 65 Y HA -0.160 4.388 4.550 -0.003 0.000 0.292 65 Y C 2.252 177.982 175.900 -0.284 0.000 1.130 65 Y CA 1.076 59.014 58.100 -0.270 0.000 1.179 65 Y CB -0.243 38.005 38.460 -0.353 0.000 0.998 65 Y HN 0.049 nan 8.280 nan 0.000 0.532 66 L N -1.313 119.761 121.223 -0.248 0.000 2.044 66 L HA -0.155 4.183 4.340 -0.003 0.000 0.205 66 L C 2.613 179.451 176.870 -0.054 0.000 1.075 66 L CA 1.087 55.698 54.840 -0.381 0.000 0.747 66 L CB -0.872 40.436 42.059 -1.251 0.000 0.903 66 L HN 0.127 nan 8.230 nan 0.000 0.435 67 A N -0.617 122.212 122.820 0.015 0.000 2.019 67 A HA -0.127 4.192 4.320 -0.003 0.000 0.219 67 A C 2.267 179.911 177.584 0.100 0.000 1.164 67 A CA 1.479 53.653 52.037 0.228 0.000 0.644 67 A CB -0.615 18.553 19.000 0.280 0.000 0.805 67 A HN 0.232 nan 8.150 nan 0.000 0.449 68 V N -1.589 118.322 119.914 -0.005 0.000 2.951 68 V HA 0.245 4.363 4.120 -0.003 0.000 0.255 68 V C 1.771 177.884 176.094 0.032 0.000 1.088 68 V CA 1.496 63.791 62.300 -0.008 0.000 1.109 68 V CB 0.029 31.796 31.823 -0.093 0.000 0.724 68 V HN 1.021 nan 8.190 nan 0.000 0.471 69 G N -0.353 108.453 108.800 0.011 0.000 2.198 69 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.156 69 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.156 69 G C -0.150 174.742 174.900 -0.014 0.000 1.012 69 G CA -0.450 44.674 45.100 0.040 0.000 0.692 69 G HN 0.213 nan 8.290 nan 0.000 0.492 70 I N 2.147 122.646 120.570 -0.118 0.000 2.598 70 I HA 0.308 4.476 4.170 -0.003 0.000 0.284 70 I C 0.034 176.103 176.117 -0.079 0.000 1.140 70 I CA -1.111 60.082 61.300 -0.178 0.000 1.420 70 I CB 1.112 38.880 38.000 -0.385 0.000 1.387 70 I HN 0.154 nan 8.210 nan 0.000 0.553 71 D N 9.585 129.964 120.400 -0.036 0.000 2.454 71 D HA 0.306 4.945 4.640 -0.003 0.000 0.225 71 D C -1.647 174.656 176.300 0.005 0.000 1.081 71 D CA -2.211 51.793 54.000 0.007 0.000 0.864 71 D CB 1.540 42.344 40.800 0.008 0.000 1.040 71 D HN 0.218 nan 8.370 nan 0.000 0.517 72 P HA -0.168 nan 4.420 nan 0.000 0.222 72 P C 1.005 178.320 177.300 0.025 0.000 1.142 72 P CA 1.134 64.246 63.100 0.019 0.000 0.788 72 P CB -0.068 31.647 31.700 0.025 0.000 0.767 73 T N -5.498 109.076 114.554 0.032 0.000 3.100 73 T HA 0.085 4.433 4.350 -0.003 0.000 0.253 73 T C 1.796 176.497 174.700 0.003 0.000 1.118 73 T CA 0.442 62.560 62.100 0.029 0.000 1.058 73 T CB -0.024 68.875 68.868 0.051 0.000 0.953 73 T HN -0.012 nan 8.240 nan 0.000 0.515 74 Q N 0.620 120.405 119.800 -0.026 0.000 2.532 74 Q HA 0.621 4.959 4.340 -0.003 0.000 0.247 74 Q C 0.652 176.614 176.000 -0.063 0.000 0.872 74 Q CA 0.620 56.376 55.803 -0.078 0.000 0.963 74 Q CB 0.850 29.460 28.738 -0.214 0.000 1.159 74 Q HN 0.652 nan 8.270 nan 0.000 0.598 75 A N -0.705 122.106 122.820 -0.014 0.000 2.346 75 A HA 0.769 5.087 4.320 -0.003 0.000 0.313 75 A C -0.840 176.735 177.584 -0.015 0.000 1.140 75 A CA -0.542 51.503 52.037 0.014 0.000 0.826 75 A CB 1.371 20.556 19.000 0.307 0.000 1.332 75 A HN 0.092 nan 8.150 nan 0.000 0.457 76 T N 1.357 115.848 114.554 -0.105 0.000 2.749 76 T HA 0.493 4.841 4.350 -0.003 0.000 0.287 76 T C -0.906 173.938 174.700 0.240 0.000 0.970 76 T CA -0.014 62.067 62.100 -0.032 0.000 0.980 76 T CB 0.588 69.305 68.868 -0.250 0.000 0.924 76 T HN 0.523 nan 8.240 nan 0.000 0.456 77 L N 6.376 127.747 121.223 0.247 0.000 2.345 77 L HA 0.744 5.082 4.340 -0.003 0.000 0.274 77 L C -1.310 175.717 176.870 0.263 0.000 0.999 77 L CA -0.770 54.207 54.840 0.227 0.000 0.849 77 L CB 0.042 42.133 42.059 0.055 0.000 1.220 77 L HN 0.609 nan 8.230 nan 0.000 0.422 78 F N 3.412 123.354 119.950 -0.014 0.000 2.664 78 F HA 0.743 5.268 4.527 -0.003 0.000 0.317 78 F C -1.101 174.670 175.800 -0.049 0.000 1.108 78 F CA -1.695 56.297 58.000 -0.014 0.000 0.957 78 F CB 0.849 39.876 39.000 0.044 0.000 1.365 78 F HN 0.140 nan 8.300 nan 0.000 0.475 79 I N 2.147 122.684 120.570 -0.056 0.000 2.336 79 I HA 0.229 4.397 4.170 -0.003 0.000 0.292 79 I C 1.327 177.366 176.117 -0.130 0.000 0.991 79 I CA -0.444 60.750 61.300 -0.176 0.000 1.227 79 I CB 1.723 39.675 38.000 -0.080 0.000 1.366 79 I HN 0.887 nan 8.210 nan 0.000 0.466 80 Q N 3.913 123.533 119.800 -0.299 0.000 2.112 80 Q HA -0.262 4.076 4.340 -0.003 0.000 0.206 80 Q C 2.050 177.968 176.000 -0.136 0.000 0.987 80 Q CA 2.515 58.142 55.803 -0.294 0.000 0.858 80 Q CB 0.104 28.644 28.738 -0.331 0.000 0.905 80 Q HN 0.868 nan 8.270 nan 0.000 0.420 81 S N -0.304 115.348 115.700 -0.080 0.000 2.442 81 S HA -0.135 4.333 4.470 -0.003 0.000 0.236 81 S C 1.229 175.842 174.600 0.022 0.000 1.007 81 S CA 1.204 59.385 58.200 -0.031 0.000 0.965 81 S CB -0.194 62.982 63.200 -0.041 0.000 0.773 81 S HN 0.512 nan 8.310 nan 0.000 0.504 82 E N 0.592 120.826 120.200 0.057 0.000 2.502 82 E HA 0.115 4.463 4.350 -0.003 0.000 0.194 82 E C -0.472 176.208 176.600 0.133 0.000 1.062 82 E CA 0.126 56.579 56.400 0.088 0.000 0.867 82 E CB 0.284 30.041 29.700 0.094 0.000 0.888 82 E HN 0.398 nan 8.360 nan 0.000 0.510 83 V N 2.624 122.648 119.914 0.184 0.000 2.266 83 V HA 0.114 4.232 4.120 -0.003 0.000 0.271 83 V C -1.929 174.307 176.094 0.236 0.000 1.032 83 V CA -1.311 61.137 62.300 0.247 0.000 0.806 83 V CB 1.269 33.350 31.823 0.430 0.000 1.052 83 V HN -0.081 nan 8.190 nan 0.000 0.449 84 P HA -0.156 nan 4.420 nan 0.000 0.219 84 P C 1.742 179.110 177.300 0.113 0.000 1.146 84 P CA 1.533 64.694 63.100 0.102 0.000 0.808 84 P CB 0.316 32.051 31.700 0.057 0.000 0.779 85 A N -0.771 122.112 122.820 0.104 0.000 2.042 85 A HA -0.302 4.016 4.320 -0.003 0.000 0.222 85 A C 1.904 179.479 177.584 -0.015 0.000 1.167 85 A CA 2.024 54.070 52.037 0.015 0.000 0.649 85 A CB -1.719 17.246 19.000 -0.058 0.000 0.809 85 A HN 0.261 nan 8.150 nan 0.000 0.457 86 H N -0.798 118.284 119.070 0.020 0.000 2.326 86 H HA 0.115 4.669 4.556 -0.003 0.000 0.301 86 H C 2.430 177.763 175.328 0.008 0.000 1.081 86 H CA 1.761 57.821 56.048 0.020 0.000 1.334 86 H CB -0.163 29.649 29.762 0.083 0.000 1.385 86 H HN 0.517 nan 8.280 nan 0.000 0.504 87 A N 0.333 123.241 122.820 0.146 0.000 2.066 87 A HA -0.131 4.187 4.320 -0.003 0.000 0.218 87 A C 2.036 179.679 177.584 0.098 0.000 1.157 87 A CA 1.106 53.197 52.037 0.089 0.000 0.670 87 A CB -0.153 18.878 19.000 0.051 0.000 0.804 87 A HN 0.459 nan 8.150 nan 0.000 0.453 88 Q N -0.711 119.138 119.800 0.081 0.000 2.033 88 Q HA 0.036 4.374 4.340 -0.003 0.000 0.196 88 Q C 2.421 178.483 176.000 0.103 0.000 0.970 88 Q CA 1.135 56.997 55.803 0.097 0.000 0.828 88 Q CB -0.295 28.473 28.738 0.050 0.000 0.895 88 Q HN 0.625 nan 8.270 nan 0.000 0.440 89 A N 1.071 123.899 122.820 0.013 0.000 2.015 89 A HA -0.044 4.274 4.320 -0.003 0.000 0.219 89 A C 2.230 179.797 177.584 -0.028 0.000 1.163 89 A CA 1.405 53.415 52.037 -0.046 0.000 0.646 89 A CB -0.571 18.332 19.000 -0.161 0.000 0.806 89 A HN 0.373 nan 8.150 nan 0.000 0.448 90 A N -0.863 121.970 122.820 0.021 0.000 1.930 90 A HA -0.016 4.302 4.320 -0.003 0.000 0.217 90 A C 1.375 179.028 177.584 0.116 0.000 1.175 90 A CA 0.545 52.608 52.037 0.043 0.000 0.627 90 A CB -0.649 18.390 19.000 0.065 0.000 0.815 90 A HN 0.795 nan 8.150 nan 0.000 0.443 94 Q N 0.177 119.871 119.800 -0.176 0.000 2.181 94 Q HA -0.199 4.139 4.340 -0.003 0.000 0.205 94 Q C 1.999 177.834 176.000 -0.275 0.000 0.980 94 Q CA 2.028 57.719 55.803 -0.187 0.000 0.862 94 Q CB -0.153 28.509 28.738 -0.127 0.000 0.905 94 Q HN 0.615 nan 8.270 nan 0.000 0.429 95 C N -0.032 119.024 119.300 -0.407 0.000 2.481 95 C HA 0.029 4.487 4.460 -0.003 0.000 0.275 95 C C 2.376 177.248 174.990 -0.197 0.000 1.419 95 C CA 0.171 58.970 59.018 -0.365 0.000 1.773 95 C CB -0.773 26.683 27.740 -0.474 0.000 1.862 95 C HN 0.612 nan 8.230 nan 0.000 0.530 96 I N -2.266 118.200 120.570 -0.173 0.000 3.939 96 I HA 0.263 4.431 4.170 -0.003 0.000 0.313 96 I C 0.763 176.678 176.117 -0.336 0.000 1.274 96 I CA 0.307 61.501 61.300 -0.177 0.000 1.301 96 I CB -0.043 37.927 38.000 -0.049 0.000 1.105 96 I HN -0.009 nan 8.210 nan 0.000 0.427 97 V N 1.772 121.528 119.914 -0.262 0.000 3.051 97 V HA 0.174 4.292 4.120 -0.003 0.000 0.306 97 V C -0.532 175.407 176.094 -0.258 0.000 1.083 97 V CA -0.039 62.090 62.300 -0.285 0.000 1.104 97 V CB 0.743 32.478 31.823 -0.146 0.000 1.027 97 V HN 0.241 nan 8.190 nan 0.000 0.483 98 Y N 4.496 124.780 120.300 -0.027 0.000 2.376 98 Y HA 0.459 5.008 4.550 -0.001 0.000 0.325 98 Y C 1.252 177.140 175.900 -0.020 0.000 1.199 98 Y CA -1.147 56.940 58.100 -0.023 0.000 1.206 98 Y CB 1.022 39.471 38.460 -0.019 0.000 1.229 98 Y HN 0.446 nan 8.280 nan 0.000 0.480 99 I N 0.439 121.112 120.570 0.171 0.000 2.286 99 I HA -0.185 3.983 4.170 -0.003 0.000 0.248 99 I C 2.058 178.218 176.117 0.071 0.000 1.115 99 I CA 1.707 63.059 61.300 0.087 0.000 1.392 99 I CB -1.048 36.990 38.000 0.063 0.000 1.065 99 I HN 0.862 nan 8.210 nan 0.000 0.418 100 G N 1.084 109.931 108.800 0.079 0.000 2.422 100 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.218 100 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.218 100 G C 1.520 176.452 174.900 0.054 0.000 1.140 100 G CA 0.278 45.407 45.100 0.047 0.000 0.775 100 G HN 0.486 nan 8.290 nan 0.000 0.545 101 E N 0.210 120.463 120.200 0.089 0.000 2.106 101 E HA -0.006 4.342 4.350 -0.003 0.000 0.192 101 E C 2.475 179.087 176.600 0.020 0.000 0.984 101 E CA 0.401 56.836 56.400 0.058 0.000 0.806 101 E CB -0.168 29.574 29.700 0.070 0.000 0.750 101 E HN 0.384 nan 8.360 nan 0.000 0.458 102 L N 0.959 122.194 121.223 0.019 0.000 2.072 102 L HA -0.142 4.196 4.340 -0.003 0.000 0.205 102 L C 2.302 179.175 176.870 0.005 0.000 1.079 102 L CA 1.177 56.014 54.840 -0.005 0.000 0.752 102 L CB -0.357 41.701 42.059 -0.003 0.000 0.906 102 L HN 0.109 nan 8.230 nan 0.000 0.436 103 E N -0.235 119.976 120.200 0.019 0.000 2.150 103 E HA -0.103 4.245 4.350 -0.003 0.000 0.193 103 E C 1.119 177.728 176.600 0.015 0.000 0.985 103 E CA 0.303 56.716 56.400 0.022 0.000 0.814 103 E CB 0.146 29.861 29.700 0.024 0.000 0.752 103 E HN 0.349 nan 8.360 nan 0.000 0.466 119 S N 2.994 118.741 115.700 0.079 0.000 2.546 119 S HA 0.324 4.792 4.470 -0.003 0.000 0.290 119 S C 1.488 176.138 174.600 0.084 0.000 1.290 119 S CA 0.456 58.702 58.200 0.077 0.000 1.069 119 S CB 1.286 64.533 63.200 0.079 0.000 0.846 119 S HN 1.559 nan 8.310 nan 0.000 0.495 120 A N 4.780 127.646 122.820 0.076 0.000 2.067 120 A HA 0.130 4.448 4.320 -0.003 0.000 0.219 120 A C 2.102 179.750 177.584 0.108 0.000 1.158 120 A CA 1.382 53.469 52.037 0.084 0.000 0.661 120 A CB -1.108 17.935 19.000 0.072 0.000 0.801 120 A HN 1.067 nan 8.150 nan 0.000 0.452 121 G N -0.769 108.097 108.800 0.108 0.000 2.509 121 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.218 121 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.218 121 G C 1.149 176.196 174.900 0.245 0.000 1.124 121 G CA 0.644 45.830 45.100 0.143 0.000 0.776 121 G HN 0.359 nan 8.290 nan 0.000 0.547 122 L N -0.232 121.115 121.223 0.207 0.000 2.395 122 L HA 0.256 4.595 4.340 -0.003 0.000 0.218 122 L C 2.305 179.369 176.870 0.322 0.000 1.130 122 L CA 0.924 55.925 54.840 0.269 0.000 0.826 122 L CB -0.091 42.066 42.059 0.163 0.000 0.941 122 L HN 0.333 nan 8.230 nan 0.000 0.451 123 L N -1.742 119.602 121.223 0.202 0.000 2.537 123 L HA 0.082 4.420 4.340 -0.003 0.000 0.224 123 L C 1.896 178.783 176.870 0.028 0.000 1.065 123 L CA 0.995 55.897 54.840 0.104 0.000 0.860 123 L CB -0.013 42.094 42.059 0.081 0.000 1.086 123 L HN 0.234 nan 8.230 nan 0.000 0.482 124 T N -3.430 111.169 114.554 0.075 0.000 3.069 124 T HA 0.011 4.359 4.350 -0.003 0.000 0.252 124 T C 1.570 176.290 174.700 0.033 0.000 1.053 124 T CA 0.402 62.525 62.100 0.039 0.000 0.964 124 T CB -0.636 68.282 68.868 0.083 0.000 1.005 124 T HN 0.506 nan 8.240 nan 0.000 0.532 125 Y N 1.101 121.447 120.300 0.076 0.000 2.509 125 Y HA 0.343 4.892 4.550 -0.003 0.000 0.293 125 Y C -1.304 174.667 175.900 0.118 0.000 1.133 125 Y CA -0.708 57.450 58.100 0.095 0.000 1.283 125 Y CB -1.551 37.011 38.460 0.169 0.000 1.001 125 Y HN 0.198 nan 8.280 nan 0.000 0.555 126 P HA -0.047 nan 4.420 nan 0.000 0.217 126 P C -1.264 175.983 177.300 -0.088 0.000 1.150 126 P CA 1.789 64.698 63.100 -0.318 0.000 0.832 126 P CB -0.892 30.635 31.700 -0.287 0.000 0.787 127 P HA -0.046 nan 4.420 nan 0.000 0.223 127 P C 0.757 178.046 177.300 -0.019 0.000 1.151 127 P CA 0.634 63.702 63.100 -0.053 0.000 0.787 127 P CB -0.151 31.522 31.700 -0.045 0.000 0.788 131 A N 0.888 123.586 122.820 -0.203 0.000 1.902 131 A HA -0.097 4.221 4.320 -0.003 0.000 0.217 131 A C 1.566 178.937 177.584 -0.355 0.000 1.181 131 A CA 2.273 54.140 52.037 -0.283 0.000 0.623 131 A CB -0.671 18.224 19.000 -0.175 0.000 0.818 131 A HN 0.462 nan 8.150 nan 0.000 0.443 132 D N 0.210 120.510 120.400 -0.168 0.000 2.126 132 D HA -0.193 4.445 4.640 -0.003 0.000 0.190 132 D C 1.805 177.651 176.300 -0.757 0.000 1.001 132 D CA 1.710 55.620 54.000 -0.151 0.000 0.841 132 D CB -0.426 40.464 40.800 0.151 0.000 0.949 132 D HN 0.549 nan 8.370 nan 0.000 0.446 133 I N 0.288 120.467 120.570 -0.652 0.000 2.133 133 I HA -0.211 3.957 4.170 -0.003 0.000 0.238 133 I C 2.447 178.288 176.117 -0.461 0.000 1.074 133 I CA 0.701 61.627 61.300 -0.624 0.000 1.342 133 I CB -0.240 37.586 38.000 -0.290 0.000 1.053 133 I HN -0.044 nan 8.210 nan 0.000 0.404 134 L N 0.202 121.145 121.223 -0.466 0.000 2.131 134 L HA -0.209 4.129 4.340 -0.003 0.000 0.210 134 L C 2.498 179.099 176.870 -0.448 0.000 1.092 134 L CA 1.085 55.616 54.840 -0.515 0.000 0.759 134 L CB -0.655 40.858 42.059 -0.909 0.000 0.903 134 L HN 0.298 nan 8.230 nan 0.000 0.435 135 L N -1.179 119.687 121.223 -0.596 0.000 2.187 135 L HA -0.233 4.105 4.340 -0.003 0.000 0.213 135 L C 1.634 177.987 176.870 -0.861 0.000 1.100 135 L CA 1.358 55.738 54.840 -0.768 0.000 0.765 135 L CB -0.349 41.014 42.059 -1.158 0.000 0.904 135 L HN 0.287 nan 8.230 nan 0.000 0.437 136 Y N -1.423 118.667 120.300 -0.350 0.000 2.524 136 Y HA 0.158 4.706 4.550 -0.003 0.000 0.266 136 Y C 0.789 176.607 175.900 -0.137 0.000 1.180 136 Y CA -0.661 57.250 58.100 -0.315 0.000 1.244 136 Y CB -0.648 37.443 38.460 -0.616 0.000 1.125 136 Y HN 0.132 nan 8.280 nan 0.000 0.524 137 N N 0.289 118.967 118.700 -0.038 0.000 2.721 137 N HA -0.198 4.540 4.740 -0.003 0.000 0.249 137 N C 0.008 175.555 175.510 0.061 0.000 1.072 137 N CA 0.958 54.025 53.050 0.028 0.000 0.710 137 N CB -0.720 37.798 38.487 0.052 0.000 0.993 137 N HN 0.411 nan 8.380 nan 0.000 0.547 138 T N -2.952 111.630 114.554 0.046 0.000 2.930 138 T HA 0.056 4.404 4.350 -0.003 0.000 0.306 138 T C 0.826 175.563 174.700 0.061 0.000 1.045 138 T CA -0.007 62.148 62.100 0.091 0.000 1.134 138 T CB 0.902 69.848 68.868 0.129 0.000 0.961 138 T HN 0.082 nan 8.240 nan 0.000 0.545 139 D N 2.404 122.851 120.400 0.078 0.000 2.338 139 D HA 0.181 4.819 4.640 -0.003 0.000 0.224 139 D C 0.445 176.767 176.300 0.037 0.000 0.967 139 D CA 0.689 54.725 54.000 0.060 0.000 0.896 139 D CB 0.468 41.319 40.800 0.085 0.000 1.028 139 D HN 0.520 nan 8.370 nan 0.000 0.493 140 I N 0.967 121.549 120.570 0.020 0.000 2.569 140 I HA 0.188 4.356 4.170 -0.003 0.000 0.296 140 I C -0.759 175.362 176.117 0.006 0.000 1.028 140 I CA -0.729 60.559 61.300 -0.019 0.000 1.082 140 I CB 2.919 40.848 38.000 -0.117 0.000 1.264 140 I HN -0.360 nan 8.210 nan 0.000 0.429 141 V N 6.638 126.566 119.914 0.023 0.000 2.380 141 V HA 0.325 4.443 4.120 -0.003 0.000 0.286 141 V C -2.313 173.817 176.094 0.060 0.000 1.015 141 V CA -1.463 60.878 62.300 0.069 0.000 0.834 141 V CB 1.511 33.389 31.823 0.091 0.000 1.009 141 V HN 0.553 nan 8.190 nan 0.000 0.428 142 P HA 0.180 nan 4.420 nan 0.000 0.244 142 P C -0.404 176.969 177.300 0.122 0.000 1.769 142 P CA 0.255 63.428 63.100 0.122 0.000 1.102 142 P CB 0.608 32.474 31.700 0.277 0.000 1.937 143 V N 0.286 120.252 119.914 0.086 0.000 3.074 143 V HA 0.948 5.066 4.120 -0.003 0.000 0.314 143 V C 0.336 176.467 176.094 0.061 0.000 1.117 143 V CA -0.903 61.441 62.300 0.074 0.000 1.014 143 V CB 1.673 33.542 31.823 0.077 0.000 1.057 143 V HN 0.332 nan 8.190 nan 0.000 0.438 144 G N -0.038 108.794 108.800 0.054 0.000 2.525 144 G HA2 0.367 4.325 3.960 -0.003 0.000 0.287 144 G HA3 0.367 4.325 3.960 -0.003 0.000 0.287 144 G C 0.330 175.256 174.900 0.042 0.000 1.350 144 G CA -0.152 44.974 45.100 0.044 0.000 1.039 144 G HN 0.823 nan 8.290 nan 0.000 0.513 145 E N 0.118 120.337 120.200 0.032 0.000 2.338 145 E HA -0.109 4.239 4.350 -0.003 0.000 0.197 145 E C 1.841 178.454 176.600 0.022 0.000 1.007 145 E CA 0.945 57.360 56.400 0.025 0.000 0.849 145 E CB 0.096 29.807 29.700 0.019 0.000 0.774 145 E HN 0.604 nan 8.360 nan 0.000 0.506 146 D N -0.560 119.859 120.400 0.032 0.000 2.347 146 D HA -0.104 4.534 4.640 -0.003 0.000 0.213 146 D C 1.212 177.547 176.300 0.058 0.000 0.985 146 D CA 0.346 54.366 54.000 0.033 0.000 0.879 146 D CB 0.011 40.836 40.800 0.041 0.000 0.919 146 D HN 0.079 nan 8.370 nan 0.000 0.526 147 Q N 0.355 120.207 119.800 0.086 0.000 2.247 147 Q HA 0.076 4.414 4.340 -0.003 0.000 0.211 147 Q C 1.587 177.654 176.000 0.112 0.000 0.861 147 Q CA 0.168 56.071 55.803 0.166 0.000 0.949 147 Q CB 0.774 29.606 28.738 0.156 0.000 1.115 147 Q HN 0.510 nan 8.270 nan 0.000 0.507 148 K N 0.088 120.513 120.400 0.042 0.000 2.211 148 K HA -0.138 4.180 4.320 -0.003 0.000 0.203 148 K C 1.855 178.453 176.600 -0.003 0.000 1.050 148 K CA 1.140 57.442 56.287 0.024 0.000 0.945 148 K CB -0.047 32.461 32.500 0.013 0.000 0.732 148 K HN 0.010 nan 8.250 nan 0.000 0.451 149 Q N 0.018 119.779 119.800 -0.065 0.000 2.119 149 Q HA -0.157 4.181 4.340 -0.003 0.000 0.201 149 Q C 1.767 177.718 176.000 -0.082 0.000 0.972 149 Q CA 1.198 56.936 55.803 -0.109 0.000 0.847 149 Q CB 0.014 28.630 28.738 -0.203 0.000 0.903 149 Q HN 0.531 nan 8.270 nan 0.000 0.433 150 H N 0.130 119.201 119.070 0.002 0.000 2.387 150 H HA -0.117 4.437 4.556 -0.003 0.000 0.299 150 H C 2.023 177.342 175.328 -0.016 0.000 1.090 150 H CA 1.291 57.334 56.048 -0.007 0.000 1.332 150 H CB 0.118 29.893 29.762 0.022 0.000 1.386 150 H HN 0.308 nan 8.280 nan 0.000 0.516 151 I N 0.536 121.173 120.570 0.112 0.000 2.406 151 I HA -0.125 4.044 4.170 -0.003 0.000 0.249 151 I C 2.134 178.262 176.117 0.020 0.000 1.122 151 I CA 0.705 62.037 61.300 0.053 0.000 1.431 151 I CB -0.671 37.357 38.000 0.047 0.000 1.087 151 I HN 0.119 nan 8.210 nan 0.000 0.424 152 E N 0.931 121.140 120.200 0.014 0.000 2.204 152 E HA -0.183 4.165 4.350 -0.003 0.000 0.195 152 E C 2.182 178.779 176.600 -0.004 0.000 0.990 152 E CA 0.846 57.248 56.400 0.002 0.000 0.821 152 E CB -0.155 29.544 29.700 -0.002 0.000 0.750 152 E HN 0.390 nan 8.360 nan 0.000 0.477 153 L N 0.656 121.878 121.223 -0.002 0.000 2.131 153 L HA -0.088 4.250 4.340 -0.003 0.000 0.206 153 L C 2.495 179.343 176.870 -0.037 0.000 1.087 153 L CA 2.011 56.843 54.840 -0.013 0.000 0.767 153 L CB -0.591 41.467 42.059 -0.003 0.000 0.917 153 L HN 0.114 nan 8.230 nan 0.000 0.441 154 T N -2.803 111.727 114.554 -0.040 0.000 2.951 154 T HA -0.137 4.211 4.350 -0.003 0.000 0.268 154 T C 2.042 176.684 174.700 -0.096 0.000 1.073 154 T CA 0.968 63.012 62.100 -0.093 0.000 1.134 154 T CB -0.335 68.470 68.868 -0.105 0.000 0.884 154 T HN 0.363 nan 8.240 nan 0.000 0.479 155 R N 0.664 121.134 120.500 -0.050 0.000 2.115 155 R HA 0.004 4.342 4.340 -0.003 0.000 0.226 155 R C 2.096 178.386 176.300 -0.017 0.000 1.100 155 R CA 1.501 57.582 56.100 -0.030 0.000 0.980 155 R CB -0.144 30.151 30.300 -0.009 0.000 0.875 155 R HN 0.437 nan 8.270 nan 0.000 0.445 156 D N 0.575 120.963 120.400 -0.020 0.000 2.123 156 D HA -0.087 4.551 4.640 -0.003 0.000 0.200 156 D C 1.936 178.227 176.300 -0.015 0.000 0.976 156 D CA 0.922 54.916 54.000 -0.010 0.000 0.831 156 D CB -0.058 40.736 40.800 -0.011 0.000 0.974 156 D HN 0.141 nan 8.370 nan 0.000 0.469 157 L N 0.656 121.851 121.223 -0.048 0.000 2.083 157 L HA -0.134 4.204 4.340 -0.003 0.000 0.209 157 L C 2.453 179.338 176.870 0.024 0.000 1.083 157 L CA 0.974 55.785 54.840 -0.048 0.000 0.752 157 L CB -0.341 41.650 42.059 -0.113 0.000 0.899 157 L HN -0.020 nan 8.230 nan 0.000 0.433 158 A N -0.545 122.259 122.820 -0.028 0.000 1.873 158 A HA -0.177 4.141 4.320 -0.003 0.000 0.215 158 A C 2.261 179.994 177.584 0.248 0.000 1.186 158 A CA 1.277 53.363 52.037 0.082 0.000 0.616 158 A CB -0.352 18.623 19.000 -0.040 0.000 0.823 158 A HN 0.267 nan 8.150 nan 0.000 0.442 159 E N -0.291 119.987 120.200 0.130 0.000 2.051 159 E HA -0.207 4.141 4.350 -0.003 0.000 0.192 159 E C 2.200 178.870 176.600 0.116 0.000 0.991 159 E CA 1.351 57.821 56.400 0.115 0.000 0.799 159 E CB -0.325 29.412 29.700 0.061 0.000 0.748 159 E HN 0.623 nan 8.360 nan 0.000 0.449 160 R N -0.248 120.308 120.500 0.094 0.000 2.096 160 R HA -0.176 4.162 4.340 -0.003 0.000 0.240 160 R C 2.359 178.714 176.300 0.091 0.000 1.139 160 R CA 1.794 57.927 56.100 0.055 0.000 0.952 160 R CB -0.692 29.611 30.300 0.005 0.000 0.854 160 R HN 0.189 nan 8.270 nan 0.000 0.436 161 F N 1.074 121.068 119.950 0.073 0.000 2.146 161 F HA -0.111 4.414 4.527 -0.003 0.000 0.298 161 F C 1.732 177.599 175.800 0.113 0.000 1.096 161 F CA 1.398 59.493 58.000 0.159 0.000 1.275 161 F CB -0.147 39.076 39.000 0.372 0.000 1.008 161 F HN 0.116 nan 8.300 nan 0.000 0.480 162 N N 0.800 119.750 118.700 0.416 0.000 2.223 162 N HA -0.150 4.588 4.740 -0.003 0.000 0.185 162 N C 1.649 177.192 175.510 0.056 0.000 1.016 162 N CA 1.206 54.395 53.050 0.233 0.000 0.863 162 N CB -0.250 38.353 38.487 0.194 0.000 0.983 162 N HN 0.381 nan 8.380 nan 0.000 0.429 163 K N 0.300 120.705 120.400 0.009 0.000 2.062 163 K HA 0.044 4.362 4.320 -0.003 0.000 0.205 163 K C 2.062 178.570 176.600 -0.154 0.000 1.051 163 K CA 0.413 56.667 56.287 -0.055 0.000 0.941 163 K CB 0.073 32.548 32.500 -0.042 0.000 0.719 163 K HN 0.054 nan 8.250 nan 0.000 0.440 164 R N 0.179 120.508 120.500 -0.286 0.000 2.070 164 R HA -0.122 4.216 4.340 -0.003 0.000 0.232 164 R C 1.497 177.468 176.300 -0.549 0.000 1.138 164 R CA 1.766 57.538 56.100 -0.547 0.000 0.936 164 R CB -0.162 29.565 30.300 -0.954 0.000 0.839 164 R HN 0.326 nan 8.270 nan 0.000 0.429 165 Y N -0.747 119.362 120.300 -0.319 0.000 2.467 165 Y HA 0.228 4.777 4.550 -0.003 0.000 0.250 165 Y C 1.103 176.901 175.900 -0.171 0.000 1.155 165 Y CA 0.006 57.916 58.100 -0.317 0.000 1.249 165 Y CB 0.976 39.078 38.460 -0.596 0.000 1.146 165 Y HN 0.386 nan 8.280 nan 0.000 0.524 166 G N 1.419 110.211 108.800 -0.013 0.000 2.660 166 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.215 166 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.215 166 G C -0.863 174.055 174.900 0.029 0.000 1.345 166 G CA -0.649 44.454 45.100 0.005 0.000 0.877 166 G HN 0.189 nan 8.290 nan 0.000 0.549 167 E N -0.172 120.035 120.200 0.011 0.000 1.963 167 E HA 0.563 4.911 4.350 -0.003 0.000 0.274 167 E C 0.746 177.325 176.600 -0.036 0.000 1.061 167 E CA -0.237 56.167 56.400 0.007 0.000 0.847 167 E CB 0.873 30.578 29.700 0.007 0.000 1.083 167 E HN 0.767 nan 8.360 nan 0.000 0.402 168 L N 4.985 126.148 121.223 -0.100 0.000 2.600 168 L HA 0.477 4.815 4.340 -0.003 0.000 0.213 168 L C -0.570 176.133 176.870 -0.279 0.000 1.045 168 L CA 0.581 55.247 54.840 -0.289 0.000 0.863 168 L CB 0.177 41.903 42.059 -0.556 0.000 1.189 168 L HN 0.352 nan 8.230 nan 0.000 0.484 169 F N 0.206 120.146 119.950 -0.017 0.000 2.432 169 F HA 0.524 5.049 4.527 -0.004 0.000 0.329 169 F C 0.722 176.501 175.800 -0.035 0.000 1.076 169 F CA -1.087 56.868 58.000 -0.075 0.000 1.018 169 F CB 0.899 39.829 39.000 -0.117 0.000 1.201 169 F HN -0.281 nan 8.300 nan 0.000 0.489 170 T N 3.288 117.947 114.554 0.176 0.000 2.909 170 T HA 0.474 4.822 4.350 -0.003 0.000 0.289 170 T C -0.216 174.520 174.700 0.060 0.000 1.005 170 T CA -0.242 61.914 62.100 0.093 0.000 1.084 170 T CB 0.783 69.689 68.868 0.064 0.000 0.975 170 T HN 0.156 nan 8.240 nan 0.000 0.509 171 I N 5.832 126.431 120.570 0.048 0.000 2.297 171 I HA 0.284 4.452 4.170 -0.003 0.000 0.291 171 I C -1.682 174.443 176.117 0.014 0.000 1.033 171 I CA -2.033 59.281 61.300 0.023 0.000 1.253 171 I CB 0.849 38.868 38.000 0.033 0.000 1.396 171 I HN 0.438 nan 8.210 nan 0.000 0.476 172 P HA 0.306 nan 4.420 nan 0.000 0.279 172 P C -1.181 176.124 177.300 0.009 0.000 1.276 172 P CA -0.586 62.516 63.100 0.004 0.000 0.801 172 P CB 0.929 32.621 31.700 -0.013 0.000 1.127 173 E N -0.626 119.584 120.200 0.015 0.000 2.293 173 E HA 0.610 4.958 4.350 -0.003 0.000 0.270 173 E C -1.322 175.290 176.600 0.019 0.000 0.879 173 E CA -1.395 55.015 56.400 0.017 0.000 0.756 173 E CB 1.871 31.582 29.700 0.018 0.000 1.208 173 E HN 0.388 nan 8.360 nan 0.000 0.428 174 A N 4.049 126.883 122.820 0.024 0.000 2.395 174 A HA 0.395 4.713 4.320 -0.003 0.000 0.286 174 A C -0.156 177.442 177.584 0.024 0.000 1.193 174 A CA -0.345 51.711 52.037 0.031 0.000 0.852 174 A CB 0.105 19.127 19.000 0.037 0.000 1.118 174 A HN 0.535 nan 8.150 nan 0.000 0.524 175 R N 2.777 123.287 120.500 0.018 0.000 2.523 175 R HA 0.291 4.629 4.340 -0.003 0.000 0.278 175 R C -2.140 174.161 176.300 0.001 0.000 1.150 175 R CA -0.602 55.502 56.100 0.007 0.000 0.987 175 R CB 1.373 31.669 30.300 -0.008 0.000 1.232 175 R HN 0.855 nan 8.270 nan 0.000 0.424 176 I N 4.655 125.240 120.570 0.025 0.000 2.337 176 I HA 0.475 4.644 4.170 -0.003 0.000 0.285 176 I C -2.506 173.628 176.117 0.029 0.000 1.041 176 I CA -2.348 58.985 61.300 0.055 0.000 1.199 176 I CB 1.279 39.346 38.000 0.112 0.000 1.370 176 I HN 0.349 nan 8.210 nan 0.000 0.470 177 P HA 0.138 nan 4.420 nan 0.000 0.268 177 P C -0.806 176.509 177.300 0.025 0.000 1.204 177 P CA -0.088 62.987 63.100 -0.043 0.000 0.768 177 P CB 0.280 31.879 31.700 -0.169 0.000 0.842 178 K N -0.283 120.140 120.400 0.038 0.000 3.278 178 K HA -0.132 4.186 4.320 -0.003 0.000 0.270 178 K C -0.188 176.450 176.600 0.062 0.000 0.955 178 K CA 0.124 56.442 56.287 0.051 0.000 0.723 178 K CB -2.244 30.291 32.500 0.057 0.000 1.382 178 K HN 0.307 nan 8.250 nan 0.000 0.461 179 V N -0.384 119.563 119.914 0.056 0.000 2.720 179 V HA 0.130 4.248 4.120 -0.003 0.000 0.307 179 V C 1.622 177.739 176.094 0.038 0.000 1.071 179 V CA 0.467 62.799 62.300 0.054 0.000 1.199 179 V CB 0.761 32.611 31.823 0.044 0.000 0.900 179 V HN 0.453 nan 8.190 nan 0.000 0.494 180 G N 2.074 110.890 108.800 0.027 0.000 2.557 180 G HA2 0.606 4.565 3.960 -0.003 0.000 0.292 180 G HA3 0.606 4.565 3.960 -0.003 0.000 0.292 180 G C 0.180 175.092 174.900 0.020 0.000 1.237 180 G CA -0.348 44.761 45.100 0.014 0.000 0.978 180 G HN 1.322 nan 8.290 nan 0.000 0.498 181 A N -0.531 122.302 122.820 0.023 0.000 2.366 181 A HA 0.540 4.858 4.320 -0.003 0.000 0.250 181 A C 0.797 178.396 177.584 0.025 0.000 1.099 181 A CA -0.263 51.791 52.037 0.027 0.000 0.794 181 A CB 0.219 19.239 19.000 0.034 0.000 1.056 181 A HN 0.721 nan 8.150 nan 0.000 0.499 182 R N 1.059 121.574 120.500 0.025 0.000 2.204 182 R HA 0.392 4.730 4.340 -0.003 0.000 0.341 182 R C -0.312 176.003 176.300 0.024 0.000 1.035 182 R CA -0.486 55.628 56.100 0.022 0.000 0.887 182 R CB -0.029 30.283 30.300 0.021 0.000 1.114 182 R HN 0.599 nan 8.270 nan 0.000 0.473 186 L N 3.283 124.513 121.223 0.011 0.000 2.492 186 L HA 0.108 4.446 4.340 -0.003 0.000 0.223 186 L C 2.175 179.035 176.870 -0.016 0.000 1.132 186 L CA 1.051 55.885 54.840 -0.011 0.000 0.850 186 L CB -0.209 41.833 42.059 -0.029 0.000 0.966 186 L HN 0.715 nan 8.230 nan 0.000 0.454 187 V N -4.690 115.219 119.914 -0.008 0.000 2.922 187 V HA 0.177 4.295 4.120 -0.003 0.000 0.242 187 V C 0.324 176.418 176.094 -0.001 0.000 1.094 187 V CA 0.379 62.674 62.300 -0.008 0.000 1.106 187 V CB 0.289 32.106 31.823 -0.010 0.000 0.799 187 V HN 0.203 nan 8.190 nan 0.000 0.474 188 D N 1.716 122.120 120.400 0.006 0.000 2.389 188 D HA 0.406 5.044 4.640 -0.003 0.000 0.256 188 D C -2.221 174.084 176.300 0.009 0.000 1.239 188 D CA -2.178 51.827 54.000 0.008 0.000 0.925 188 D CB 2.056 42.862 40.800 0.011 0.000 1.145 188 D HN 0.206 nan 8.370 nan 0.000 0.542 189 P HA -0.017 nan 4.420 nan 0.000 0.242 189 P C 0.886 178.190 177.300 0.007 0.000 1.197 189 P CA 0.600 63.702 63.100 0.004 0.000 0.765 189 P CB -0.006 31.691 31.700 -0.005 0.000 0.936 190 T N -4.954 109.605 114.554 0.008 0.000 3.037 190 T HA 0.157 4.505 4.350 -0.003 0.000 0.251 190 T C 0.835 175.542 174.700 0.012 0.000 1.079 190 T CA 0.039 62.144 62.100 0.009 0.000 1.067 190 T CB 0.177 69.050 68.868 0.008 0.000 0.948 190 T HN -0.023 nan 8.240 nan 0.000 0.496 191 K N 1.464 121.872 120.400 0.014 0.000 2.098 191 K HA 0.369 4.687 4.320 -0.003 0.000 0.258 191 K C 0.051 176.663 176.600 0.020 0.000 0.973 191 K CA -0.774 55.523 56.287 0.017 0.000 0.898 191 K CB 1.389 33.901 32.500 0.020 0.000 1.057 191 K HN 0.085 nan 8.250 nan 0.000 0.447 195 K N 1.457 121.589 120.400 -0.447 0.000 2.362 195 K HA 0.069 4.387 4.320 -0.003 0.000 0.200 195 K C 0.831 177.097 176.600 -0.556 0.000 1.046 195 K CA 1.599 57.376 56.287 -0.849 0.000 0.952 195 K CB -0.275 31.922 32.500 -0.506 0.000 0.753 195 K HN 0.376 nan 8.250 nan 0.000 0.466 196 S N 1.319 116.860 115.700 -0.265 0.000 2.634 196 S HA -0.002 4.466 4.470 -0.003 0.000 0.221 196 S C -0.069 174.507 174.600 -0.041 0.000 0.952 196 S CA -0.478 57.650 58.200 -0.121 0.000 0.930 196 S CB -0.226 62.928 63.200 -0.077 0.000 0.780 196 S HN 0.320 nan 8.310 nan 0.000 0.498 197 D N 2.900 123.293 120.400 -0.012 0.000 2.533 197 D HA 0.009 4.647 4.640 -0.003 0.000 0.236 197 D C -1.719 174.653 176.300 0.120 0.000 1.137 197 D CA -0.931 53.132 54.000 0.105 0.000 0.867 197 D CB 1.042 41.992 40.800 0.250 0.000 1.170 197 D HN 0.034 nan 8.370 nan 0.000 0.474 198 P HA -0.055 nan 4.420 nan 0.000 0.228 198 P C -0.189 177.149 177.300 0.063 0.000 1.151 198 P CA 0.775 63.909 63.100 0.057 0.000 0.770 198 P CB 0.202 31.923 31.700 0.034 0.000 0.786 199 N N -0.851 117.899 118.700 0.082 0.000 2.296 199 N HA 0.195 4.933 4.740 -0.003 0.000 0.294 199 N C -2.205 173.315 175.510 0.016 0.000 1.033 199 N CA -2.187 50.887 53.050 0.041 0.000 0.839 199 N CB 1.913 40.409 38.487 0.015 0.000 1.395 199 N HN -0.218 nan 8.380 nan 0.000 0.479 200 P HA 0.048 nan 4.420 nan 0.000 0.249 200 P C 0.143 177.167 177.300 -0.460 0.000 1.229 200 P CA 0.658 63.593 63.100 -0.276 0.000 0.788 200 P CB 0.262 31.876 31.700 -0.144 0.000 1.072 201 K N -0.585 119.656 120.400 -0.264 0.000 2.358 201 K HA 0.301 4.619 4.320 -0.003 0.000 0.197 201 K C 1.577 178.071 176.600 -0.177 0.000 1.025 201 K CA 0.097 56.257 56.287 -0.211 0.000 1.104 201 K CB 0.331 32.763 32.500 -0.114 0.000 0.855 201 K HN -0.023 nan 8.250 nan 0.000 0.531 202 A N 0.556 123.277 122.820 -0.166 0.000 2.095 202 A HA 0.068 4.386 4.320 -0.003 0.000 0.212 202 A C 0.427 178.040 177.584 0.047 0.000 1.162 202 A CA 0.320 52.347 52.037 -0.016 0.000 0.753 202 A CB -0.010 19.038 19.000 0.081 0.000 0.840 202 A HN 0.306 nan 8.150 nan 0.000 0.468 203 Y N -2.546 117.741 120.300 -0.022 0.000 2.602 203 Y HA 0.807 5.355 4.550 -0.003 0.000 0.342 203 Y C -0.790 175.089 175.900 -0.035 0.000 1.029 203 Y CA -2.058 56.026 58.100 -0.026 0.000 1.080 203 Y CB 0.998 39.444 38.460 -0.025 0.000 1.284 203 Y HN -0.094 nan 8.280 nan 0.000 0.485 204 I N 2.288 122.938 120.570 0.133 0.000 2.436 204 I HA 0.297 4.465 4.170 -0.003 0.000 0.289 204 I C -0.455 175.728 176.117 0.109 0.000 1.010 204 I CA -0.644 60.683 61.300 0.044 0.000 1.098 204 I CB 2.174 40.163 38.000 -0.018 0.000 1.266 204 I HN 0.763 nan 8.210 nan 0.000 0.434 205 T N 5.699 120.308 114.554 0.092 0.000 2.899 205 T HA 0.347 4.695 4.350 -0.003 0.000 0.284 205 T C 1.420 176.084 174.700 -0.060 0.000 1.004 205 T CA -0.429 61.698 62.100 0.045 0.000 1.043 205 T CB 1.299 70.205 68.868 0.064 0.000 1.013 205 T HN 0.424 nan 8.240 nan 0.000 0.518 206 L N 1.708 122.860 121.223 -0.118 0.000 2.465 206 L HA 0.153 4.491 4.340 -0.003 0.000 0.224 206 L C 1.513 178.260 176.870 -0.204 0.000 1.145 206 L CA 0.915 55.639 54.840 -0.194 0.000 0.834 206 L CB -0.162 41.752 42.059 -0.242 0.000 0.944 206 L HN 0.508 nan 8.230 nan 0.000 0.451 207 L N -1.182 119.929 121.223 -0.187 0.000 2.769 207 L HA 0.185 4.523 4.340 -0.003 0.000 0.240 207 L C -0.186 176.628 176.870 -0.094 0.000 1.163 207 L CA -0.248 54.475 54.840 -0.196 0.000 0.962 207 L CB 0.214 42.103 42.059 -0.283 0.000 1.258 207 L HN 0.046 nan 8.230 nan 0.000 0.513 208 D N 1.541 121.897 120.400 -0.073 0.000 2.350 208 D HA 0.102 4.740 4.640 -0.003 0.000 0.249 208 D C -0.159 176.115 176.300 -0.043 0.000 1.119 208 D CA -0.030 53.940 54.000 -0.050 0.000 0.886 208 D CB 1.301 42.069 40.800 -0.054 0.000 1.195 208 D HN 0.149 nan 8.370 nan 0.000 0.437 209 D N 0.039 120.422 120.400 -0.029 0.000 2.344 209 D HA 0.219 4.857 4.640 -0.003 0.000 0.244 209 D C 0.964 177.244 176.300 -0.034 0.000 1.134 209 D CA -0.672 53.315 54.000 -0.022 0.000 0.930 209 D CB 0.661 41.455 40.800 -0.010 0.000 1.175 209 D HN 0.213 nan 8.370 nan 0.000 0.437 210 A N 1.406 124.207 122.820 -0.032 0.000 1.971 210 A HA -0.312 4.006 4.320 -0.003 0.000 0.222 210 A C 1.990 179.550 177.584 -0.040 0.000 1.182 210 A CA 2.005 54.019 52.037 -0.038 0.000 0.649 210 A CB -0.767 18.214 19.000 -0.032 0.000 0.818 210 A HN 0.655 nan 8.150 nan 0.000 0.458 211 K N -1.076 119.304 120.400 -0.033 0.000 2.001 211 K HA -0.113 4.205 4.320 -0.003 0.000 0.208 211 K C 2.098 178.674 176.600 -0.041 0.000 1.048 211 K CA 1.885 58.152 56.287 -0.033 0.000 0.932 211 K CB -0.524 31.960 32.500 -0.026 0.000 0.715 211 K HN 0.489 nan 8.250 nan 0.000 0.437 212 T N 2.258 116.786 114.554 -0.044 0.000 2.652 212 T HA -0.134 4.214 4.350 -0.003 0.000 0.267 212 T C 2.029 176.688 174.700 -0.068 0.000 1.039 212 T CA 1.697 63.763 62.100 -0.056 0.000 1.153 212 T CB -0.254 68.581 68.868 -0.056 0.000 0.863 212 T HN 0.198 nan 8.240 nan 0.000 0.428 213 I N 0.845 121.375 120.570 -0.067 0.000 2.194 213 I HA -0.232 3.936 4.170 -0.003 0.000 0.246 213 I C 2.759 178.830 176.117 -0.076 0.000 1.093 213 I CA 1.545 62.800 61.300 -0.076 0.000 1.355 213 I CB -0.369 37.585 38.000 -0.076 0.000 1.046 213 I HN 0.346 nan 8.210 nan 0.000 0.413 214 E N 1.080 121.240 120.200 -0.066 0.000 2.031 214 E HA -0.221 4.128 4.350 -0.003 0.000 0.193 214 E C 2.211 178.777 176.600 -0.056 0.000 0.994 214 E CA 1.122 57.485 56.400 -0.062 0.000 0.800 214 E CB 0.146 29.817 29.700 -0.050 0.000 0.752 214 E HN 0.348 nan 8.360 nan 0.000 0.447 215 K N 0.594 120.964 120.400 -0.051 0.000 2.063 215 K HA -0.167 4.151 4.320 -0.003 0.000 0.208 215 K C 2.148 178.715 176.600 -0.055 0.000 1.048 215 K CA 1.015 57.274 56.287 -0.047 0.000 0.928 215 K CB -0.178 32.295 32.500 -0.045 0.000 0.713 215 K HN 0.083 nan 8.250 nan 0.000 0.442 216 K N 0.642 121.000 120.400 -0.070 0.000 2.097 216 K HA -0.033 4.285 4.320 -0.003 0.000 0.206 216 K C 2.186 178.744 176.600 -0.071 0.000 1.049 216 K CA 0.829 57.067 56.287 -0.081 0.000 0.933 216 K CB -0.013 32.424 32.500 -0.104 0.000 0.717 216 K HN 0.087 nan 8.250 nan 0.000 0.442 217 I N 1.491 122.018 120.570 -0.073 0.000 2.252 217 I HA -0.242 3.926 4.170 -0.003 0.000 0.245 217 I C 1.846 177.931 176.117 -0.055 0.000 1.102 217 I CA 1.387 62.641 61.300 -0.077 0.000 1.385 217 I CB -0.566 37.371 38.000 -0.105 0.000 1.064 217 I HN 0.178 nan 8.210 nan 0.000 0.414 218 K N 0.816 121.191 120.400 -0.042 0.000 2.211 218 K HA -0.040 4.278 4.320 -0.003 0.000 0.203 218 K C 1.155 177.749 176.600 -0.009 0.000 1.050 218 K CA 0.669 56.945 56.287 -0.018 0.000 0.945 218 K CB -0.076 32.415 32.500 -0.014 0.000 0.732 218 K HN 0.316 nan 8.250 nan 0.000 0.451 225 E N 1.713 121.943 120.200 0.049 0.000 2.114 225 E HA -0.152 4.196 4.350 -0.003 0.000 0.199 225 E C 1.375 177.934 176.600 -0.069 0.000 1.008 225 E CA 1.377 57.786 56.400 0.016 0.000 0.810 225 E CB -0.501 29.232 29.700 0.055 0.000 0.739 225 E HN 0.724 nan 8.360 nan 0.000 0.456 226 G N 1.697 110.395 108.800 -0.171 0.000 2.323 226 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.292 226 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.292 226 G C 0.282 174.937 174.900 -0.409 0.000 1.040 226 G CA 1.089 45.788 45.100 -0.669 0.000 0.942 226 G HN 0.493 nan 8.290 nan 0.000 0.506 238 I N 2.559 123.048 120.570 -0.135 0.000 2.353 238 I HA -0.011 4.157 4.170 -0.003 0.000 0.248 238 I C 2.645 178.718 176.117 -0.073 0.000 1.119 238 I CA 1.676 62.867 61.300 -0.181 0.000 1.417 238 I CB -0.580 37.225 38.000 -0.325 0.000 1.078 238 I HN 0.169 nan 8.210 nan 0.000 0.421 239 S N 1.057 116.731 115.700 -0.044 0.000 2.399 239 S HA -0.190 4.278 4.470 -0.003 0.000 0.231 239 S C 1.743 176.360 174.600 0.028 0.000 1.022 239 S CA 1.463 59.659 58.200 -0.007 0.000 0.983 239 S CB -0.413 62.785 63.200 -0.004 0.000 0.803 239 S HN 0.455 nan 8.310 nan 0.000 0.480 240 N N 1.431 120.144 118.700 0.022 0.000 2.084 240 N HA -0.045 4.693 4.740 -0.003 0.000 0.190 240 N C 1.508 177.061 175.510 0.072 0.000 1.030 240 N CA 0.910 53.982 53.050 0.037 0.000 0.849 240 N CB -0.447 38.051 38.487 0.019 0.000 1.012 240 N HN 0.107 nan 8.380 nan 0.000 0.423 241 L N 0.751 122.030 121.223 0.093 0.000 2.079 241 L HA -0.054 4.284 4.340 -0.003 0.000 0.210 241 L C 2.170 179.218 176.870 0.297 0.000 1.081 241 L CA 1.160 56.103 54.840 0.172 0.000 0.752 241 L CB -1.145 41.087 42.059 0.289 0.000 0.896 241 L HN 0.316 nan 8.230 nan 0.000 0.433 242 L N -0.887 120.516 121.223 0.299 0.000 2.083 242 L HA -0.222 4.116 4.340 -0.003 0.000 0.209 242 L C 2.352 179.354 176.870 0.219 0.000 1.083 242 L CA 0.910 55.935 54.840 0.308 0.000 0.752 242 L CB -0.418 41.721 42.059 0.134 0.000 0.899 242 L HN 0.372 nan 8.230 nan 0.000 0.433 243 N N 0.125 118.912 118.700 0.145 0.000 2.142 243 N HA -0.115 4.623 4.740 -0.003 0.000 0.186 243 N C 1.887 177.470 175.510 0.121 0.000 1.023 243 N CA 1.355 54.471 53.050 0.110 0.000 0.852 243 N CB -0.067 38.464 38.487 0.073 0.000 0.998 243 N HN 0.309 nan 8.380 nan 0.000 0.424 244 I N -0.136 120.504 120.570 0.116 0.000 2.202 244 I HA -0.280 3.888 4.170 -0.003 0.000 0.242 244 I C 2.119 178.309 176.117 0.121 0.000 1.091 244 I CA 0.898 62.251 61.300 0.088 0.000 1.368 244 I CB -0.362 37.661 38.000 0.038 0.000 1.058 244 I HN 0.056 nan 8.210 nan 0.000 0.410 245 Y N 1.087 121.401 120.300 0.022 0.000 2.207 245 Y HA -0.296 4.252 4.550 -0.003 0.000 0.287 245 Y C 2.943 178.883 175.900 0.067 0.000 1.156 245 Y CA 1.444 59.558 58.100 0.024 0.000 1.182 245 Y CB -0.485 38.005 38.460 0.051 0.000 0.979 245 Y HN 0.141 nan 8.280 nan 0.000 0.521 246 S N -1.342 114.539 115.700 0.302 0.000 2.345 246 S HA -0.141 4.327 4.470 -0.003 0.000 0.219 246 S C 2.180 176.870 174.600 0.150 0.000 1.031 246 S CA 1.916 60.224 58.200 0.180 0.000 0.984 246 S CB -0.768 62.502 63.200 0.116 0.000 0.874 246 S HN 0.673 nan 8.310 nan 0.000 0.451 247 T N 0.389 115.019 114.554 0.126 0.000 2.904 247 T HA 0.125 4.473 4.350 -0.003 0.000 0.267 247 T C 1.886 176.643 174.700 0.094 0.000 1.059 247 T CA 0.990 63.142 62.100 0.087 0.000 1.137 247 T CB -0.482 68.423 68.868 0.062 0.000 0.879 247 T HN 0.364 nan 8.240 nan 0.000 0.467 248 L N 1.621 122.915 121.223 0.118 0.000 2.209 248 L HA 0.068 4.407 4.340 -0.003 0.000 0.207 248 L C 3.135 180.072 176.870 0.112 0.000 1.094 248 L CA 1.227 56.132 54.840 0.107 0.000 0.790 248 L CB -0.492 41.609 42.059 0.071 0.000 0.932 248 L HN 0.480 nan 8.230 nan 0.000 0.447 249 S N -0.549 115.254 115.700 0.171 0.000 2.436 249 S HA -0.013 4.455 4.470 -0.003 0.000 0.228 249 S C 1.719 176.395 174.600 0.126 0.000 1.014 249 S CA 0.613 58.925 58.200 0.186 0.000 0.950 249 S CB -0.117 63.288 63.200 0.342 0.000 0.784 249 S HN 0.494 nan 8.310 nan 0.000 0.504 250 G N 1.499 110.365 108.800 0.111 0.000 2.166 250 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.260 250 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.260 250 G C 0.101 175.042 174.900 0.067 0.000 0.986 250 G CA 0.608 45.754 45.100 0.077 0.000 0.683 250 G HN 0.675 nan 8.290 nan 0.000 0.527 251 Q N -0.159 119.689 119.800 0.080 0.000 2.527 251 Q HA 0.502 4.840 4.340 -0.003 0.000 0.189 251 Q C 0.702 176.725 176.000 0.037 0.000 1.116 251 Q CA 0.485 56.316 55.803 0.046 0.000 1.169 251 Q CB 0.426 29.177 28.738 0.022 0.000 1.211 251 Q HN 0.559 nan 8.270 nan 0.000 0.649 252 S N -1.168 114.542 115.700 0.017 0.000 2.578 252 S HA 0.295 4.763 4.470 -0.003 0.000 0.301 252 S C 0.955 175.564 174.600 0.014 0.000 1.091 252 S CA -0.751 57.460 58.200 0.019 0.000 1.032 252 S CB 0.620 63.827 63.200 0.013 0.000 1.064 252 S HN 0.572 nan 8.310 nan 0.000 0.508 253 I N 1.888 122.473 120.570 0.024 0.000 2.657 253 I HA -0.126 4.043 4.170 -0.003 0.000 0.261 253 I C 1.908 178.033 176.117 0.013 0.000 1.212 253 I CA 1.213 62.529 61.300 0.025 0.000 1.453 253 I CB -0.241 37.776 38.000 0.028 0.000 1.092 253 I HN 0.641 nan 8.210 nan 0.000 0.452 254 E N 0.425 120.630 120.200 0.008 0.000 2.206 254 E HA -0.049 4.299 4.350 -0.003 0.000 0.195 254 E C 1.917 178.515 176.600 -0.003 0.000 0.935 254 E CA 0.269 56.672 56.400 0.004 0.000 0.875 254 E CB 0.053 29.755 29.700 0.004 0.000 0.841 254 E HN 0.325 nan 8.360 nan 0.000 0.477 255 E N 0.636 120.831 120.200 -0.009 0.000 2.086 255 E HA -0.246 4.102 4.350 -0.003 0.000 0.205 255 E C 1.904 178.485 176.600 -0.032 0.000 1.027 255 E CA 1.339 57.724 56.400 -0.025 0.000 0.830 255 E CB -0.254 29.430 29.700 -0.028 0.000 0.751 255 E HN 0.228 nan 8.360 nan 0.000 0.456 256 L N 0.687 121.901 121.223 -0.016 0.000 2.217 256 L HA -0.131 4.207 4.340 -0.003 0.000 0.211 256 L C 2.233 179.186 176.870 0.138 0.000 1.107 256 L CA 0.819 55.684 54.840 0.042 0.000 0.783 256 L CB -0.249 41.818 42.059 0.012 0.000 0.919 256 L HN 0.116 nan 8.230 nan 0.000 0.442 257 E N -0.029 120.202 120.200 0.052 0.000 2.107 257 E HA -0.150 4.198 4.350 -0.003 0.000 0.191 257 E C 2.299 178.919 176.600 0.034 0.000 0.982 257 E CA 0.659 57.081 56.400 0.037 0.000 0.809 257 E CB 0.061 29.765 29.700 0.007 0.000 0.756 257 E HN 0.433 nan 8.360 nan 0.000 0.459 258 R N 0.765 121.269 120.500 0.007 0.000 2.066 258 R HA -0.114 4.224 4.340 -0.003 0.000 0.232 258 R C 2.364 178.639 176.300 -0.042 0.000 1.131 258 R CA 1.157 57.249 56.100 -0.014 0.000 0.955 258 R CB -0.176 30.108 30.300 -0.025 0.000 0.851 258 R HN 0.133 nan 8.270 nan 0.000 0.432 259 Q N -0.213 119.527 119.800 -0.100 0.000 2.488 259 Q HA -0.112 4.226 4.340 -0.003 0.000 0.211 259 Q C -0.277 175.464 176.000 -0.431 0.000 0.967 259 Q CA 0.992 56.632 55.803 -0.271 0.000 0.926 259 Q CB 0.395 28.906 28.738 -0.380 0.000 0.992 259 Q HN 0.370 nan 8.270 nan 0.000 0.506 260 Y N -0.213 120.091 120.300 0.007 0.000 2.578 260 Y HA 0.237 4.785 4.550 -0.003 0.000 0.317 260 Y C 0.780 176.677 175.900 -0.006 0.000 0.940 260 Y CA -0.665 57.449 58.100 0.022 0.000 1.174 260 Y CB 0.657 39.132 38.460 0.026 0.000 1.198 260 Y HN 0.063 nan 8.280 nan 0.000 0.597 261 E N 0.463 120.708 120.200 0.075 0.000 2.017 261 E HA -0.112 4.237 4.350 -0.003 0.000 0.193 261 E C 2.029 178.651 176.600 0.037 0.000 0.997 261 E CA 1.449 57.873 56.400 0.040 0.000 0.804 261 E CB -0.202 29.504 29.700 0.011 0.000 0.757 261 E HN 0.604 nan 8.360 nan 0.000 0.448 262 G N 1.217 110.039 108.800 0.036 0.000 3.042 262 G HA2 -0.035 3.923 3.960 -0.003 0.000 0.212 262 G HA3 -0.035 3.923 3.960 -0.003 0.000 0.212 262 G C 0.434 175.352 174.900 0.029 0.000 1.166 262 G CA -0.222 44.891 45.100 0.022 0.000 0.767 262 G HN -0.039 nan 8.290 nan 0.000 0.546 263 K N 0.644 121.090 120.400 0.076 0.000 2.107 263 K HA 0.536 4.854 4.320 -0.003 0.000 0.251 263 K C 0.636 177.260 176.600 0.038 0.000 1.012 263 K CA -0.569 55.786 56.287 0.113 0.000 0.920 263 K CB 0.755 33.427 32.500 0.287 0.000 1.033 263 K HN 0.029 nan 8.250 nan 0.000 0.478 264 G N -0.401 108.417 108.800 0.031 0.000 2.613 264 G HA2 0.296 4.254 3.960 -0.003 0.000 0.303 264 G HA3 0.296 4.254 3.960 -0.003 0.000 0.303 264 G C -0.011 174.933 174.900 0.073 0.000 1.312 264 G CA -0.354 44.696 45.100 -0.082 0.000 1.036 264 G HN 0.403 nan 8.290 nan 0.000 0.513 265 Y N 0.469 120.786 120.300 0.029 0.000 2.220 265 Y HA 0.041 4.589 4.550 -0.003 0.000 0.291 265 Y C 2.937 178.907 175.900 0.117 0.000 1.129 265 Y CA 0.638 58.786 58.100 0.079 0.000 1.161 265 Y CB -1.173 37.320 38.460 0.055 0.000 0.997 265 Y HN 0.496 nan 8.280 nan 0.000 0.522 266 G N 0.417 109.351 108.800 0.224 0.000 2.513 266 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.219 266 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.219 266 G C 1.696 176.678 174.900 0.137 0.000 1.160 266 G CA 2.282 47.468 45.100 0.144 0.000 0.767 266 G HN 0.323 nan 8.290 nan 0.000 0.571 267 V N -0.243 119.771 119.914 0.166 0.000 2.453 267 V HA -0.006 4.112 4.120 -0.003 0.000 0.247 267 V C 2.356 178.592 176.094 0.237 0.000 1.048 267 V CA 1.533 63.949 62.300 0.192 0.000 1.049 267 V CB -0.918 31.042 31.823 0.227 0.000 0.672 267 V HN 0.271 nan 8.190 nan 0.000 0.457 268 F N 1.774 121.742 119.950 0.031 0.000 2.069 268 F HA -0.138 4.387 4.527 -0.003 0.000 0.298 268 F C 2.396 178.181 175.800 -0.026 0.000 1.113 268 F CA 1.842 59.734 58.000 -0.181 0.000 1.214 268 F CB -0.379 38.412 39.000 -0.348 0.000 0.978 268 F HN -0.014 nan 8.300 nan 0.000 0.474 269 K N 0.192 120.565 120.400 -0.045 0.000 2.032 269 K HA -0.156 4.162 4.320 -0.003 0.000 0.209 269 K C 2.296 178.809 176.600 -0.144 0.000 1.048 269 K CA 1.391 57.591 56.287 -0.145 0.000 0.927 269 K CB -0.697 31.802 32.500 -0.001 0.000 0.712 269 K HN 0.359 nan 8.250 nan 0.000 0.441 270 A N 1.775 124.569 122.820 -0.045 0.000 1.972 270 A HA -0.202 4.116 4.320 -0.003 0.000 0.219 270 A C 1.704 179.253 177.584 -0.058 0.000 1.169 270 A CA 1.774 53.791 52.037 -0.034 0.000 0.635 270 A CB -0.313 18.699 19.000 0.020 0.000 0.810 270 A HN 0.179 nan 8.150 nan 0.000 0.446 271 D N -0.582 119.794 120.400 -0.039 0.000 2.123 271 D HA -0.093 4.545 4.640 -0.003 0.000 0.200 271 D C 1.844 177.971 176.300 -0.288 0.000 0.976 271 D CA 1.263 55.256 54.000 -0.013 0.000 0.831 271 D CB -0.239 40.730 40.800 0.282 0.000 0.974 271 D HN 0.384 nan 8.370 nan 0.000 0.469 272 L N 0.449 121.353 121.223 -0.532 0.000 2.291 272 L HA 0.091 4.429 4.340 -0.003 0.000 0.214 272 L C 1.894 178.495 176.870 -0.448 0.000 1.120 272 L CA 1.249 55.607 54.840 -0.802 0.000 0.799 272 L CB -0.368 41.172 42.059 -0.865 0.000 0.925 272 L HN -0.087 nan 8.230 nan 0.000 0.446 273 A N -1.231 121.417 122.820 -0.288 0.000 2.014 273 A HA -0.096 4.222 4.320 -0.003 0.000 0.218 273 A C 2.092 179.582 177.584 -0.157 0.000 1.163 273 A CA 1.066 52.990 52.037 -0.188 0.000 0.652 273 A CB -0.317 18.606 19.000 -0.129 0.000 0.808 273 A HN 0.542 nan 8.150 nan 0.000 0.449 274 Q N -0.563 119.143 119.800 -0.158 0.000 2.269 274 Q HA -0.027 4.311 4.340 -0.003 0.000 0.201 274 Q C 2.267 178.195 176.000 -0.120 0.000 0.946 274 Q CA 1.448 57.185 55.803 -0.111 0.000 0.877 274 Q CB -0.478 28.217 28.738 -0.072 0.000 0.963 274 Q HN 0.672 nan 8.270 nan 0.000 0.472 275 V N -1.615 118.185 119.914 -0.191 0.000 2.591 275 V HA -0.087 4.031 4.120 -0.003 0.000 0.249 275 V C 2.029 178.043 176.094 -0.134 0.000 1.053 275 V CA 0.992 63.193 62.300 -0.166 0.000 1.068 275 V CB -0.395 31.271 31.823 -0.263 0.000 0.689 275 V HN 0.045 nan 8.190 nan 0.000 0.462 276 V N 0.517 120.333 119.914 -0.163 0.000 2.270 276 V HA -0.167 3.951 4.120 -0.003 0.000 0.245 276 V C 2.526 178.559 176.094 -0.101 0.000 1.043 276 V CA 2.605 64.830 62.300 -0.124 0.000 1.014 276 V CB -0.573 31.170 31.823 -0.134 0.000 0.645 276 V HN 0.487 nan 8.190 nan 0.000 0.447 277 I N -0.242 120.270 120.570 -0.096 0.000 2.208 277 I HA -0.219 3.949 4.170 -0.003 0.000 0.245 277 I C 2.612 178.692 176.117 -0.062 0.000 1.097 277 I CA 1.325 62.580 61.300 -0.075 0.000 1.363 277 I CB -0.317 37.644 38.000 -0.065 0.000 1.051 277 I HN 0.262 nan 8.210 nan 0.000 0.413 278 E N 0.417 120.582 120.200 -0.059 0.000 2.070 278 E HA -0.202 4.146 4.350 -0.003 0.000 0.197 278 E C 2.281 178.859 176.600 -0.036 0.000 1.004 278 E CA 1.963 58.339 56.400 -0.040 0.000 0.805 278 E CB -0.591 29.088 29.700 -0.035 0.000 0.744 278 E HN 0.410 nan 8.360 nan 0.000 0.451 279 T N 0.814 115.340 114.554 -0.048 0.000 2.770 279 T HA -0.011 4.337 4.350 -0.003 0.000 0.263 279 T C 1.924 176.560 174.700 -0.107 0.000 1.039 279 T CA 0.773 62.843 62.100 -0.052 0.000 1.142 279 T CB -0.163 68.681 68.868 -0.039 0.000 0.868 279 T HN 0.088 nan 8.240 nan 0.000 0.435 280 L N 0.560 121.709 121.223 -0.123 0.000 2.217 280 L HA 0.010 4.348 4.340 -0.003 0.000 0.211 280 L C 2.889 179.710 176.870 -0.083 0.000 1.107 280 L CA 0.901 55.656 54.840 -0.142 0.000 0.783 280 L CB -0.574 41.407 42.059 -0.129 0.000 0.919 280 L HN 0.209 nan 8.230 nan 0.000 0.442 281 R N 0.699 121.168 120.500 -0.052 0.000 2.097 281 R HA -0.175 4.163 4.340 -0.003 0.000 0.236 281 R C -0.397 175.905 176.300 0.002 0.000 1.135 281 R CA 2.075 58.164 56.100 -0.020 0.000 0.934 281 R CB -1.161 29.128 30.300 -0.018 0.000 0.846 281 R HN 0.279 nan 8.270 nan 0.000 0.431 282 P HA -0.075 nan 4.420 nan 0.000 0.222 282 P C 1.368 178.688 177.300 0.034 0.000 1.153 282 P CA 1.191 64.300 63.100 0.016 0.000 0.798 282 P CB -0.085 31.622 31.700 0.012 0.000 0.796 283 I N -0.394 120.176 120.570 -0.000 0.000 2.252 283 I HA -0.214 3.954 4.170 -0.003 0.000 0.245 283 I C 2.738 178.895 176.117 0.067 0.000 1.102 283 I CA 1.402 62.702 61.300 0.001 0.000 1.385 283 I CB -0.578 37.344 38.000 -0.130 0.000 1.064 283 I HN -0.075 nan 8.210 nan 0.000 0.414 284 Q N 0.532 120.364 119.800 0.053 0.000 2.124 284 Q HA -0.220 4.118 4.340 -0.003 0.000 0.202 284 Q C 2.076 178.268 176.000 0.320 0.000 0.977 284 Q CA 1.532 57.419 55.803 0.140 0.000 0.850 284 Q CB 0.062 28.868 28.738 0.112 0.000 0.901 284 Q HN 0.482 nan 8.270 nan 0.000 0.429 285 E N -0.073 120.254 120.200 0.212 0.000 2.051 285 E HA -0.175 4.173 4.350 -0.003 0.000 0.192 285 E C 2.018 178.743 176.600 0.208 0.000 0.991 285 E CA 0.895 57.414 56.400 0.198 0.000 0.799 285 E CB -0.004 29.746 29.700 0.083 0.000 0.748 285 E HN 0.238 nan 8.360 nan 0.000 0.449 286 R N -0.223 120.383 120.500 0.176 0.000 2.115 286 R HA -0.139 4.199 4.340 -0.003 0.000 0.230 286 R C 2.280 178.785 176.300 0.341 0.000 1.111 286 R CA 1.064 57.274 56.100 0.183 0.000 0.976 286 R CB -0.351 30.072 30.300 0.205 0.000 0.870 286 R HN 0.270 nan 8.270 nan 0.000 0.445 287 Y N 1.230 121.651 120.300 0.201 0.000 2.097 287 Y HA -0.294 4.254 4.550 -0.003 0.000 0.282 287 Y C 1.961 177.911 175.900 0.083 0.000 1.152 287 Y CA 1.904 60.080 58.100 0.127 0.000 1.136 287 Y CB -0.480 37.923 38.460 -0.095 0.000 0.975 287 Y HN 0.098 nan 8.280 nan 0.000 0.498 288 H N -2.350 116.767 119.070 0.079 0.000 2.387 288 H HA -0.133 4.421 4.556 -0.003 0.000 0.299 288 H C 1.983 177.282 175.328 -0.049 0.000 1.090 288 H CA 1.849 57.873 56.048 -0.041 0.000 1.332 288 H CB -0.365 29.449 29.762 0.087 0.000 1.386 288 H HN 0.534 nan 8.280 nan 0.000 0.516 289 H N -0.866 118.212 119.070 0.013 0.000 2.457 289 H HA -0.065 4.489 4.556 -0.003 0.000 0.294 289 H C 0.318 175.527 175.328 -0.199 0.000 1.064 289 H CA 0.554 56.527 56.048 -0.125 0.000 1.330 289 H CB 0.079 29.712 29.762 -0.216 0.000 1.395 289 H HN 0.285 nan 8.280 nan 0.000 0.541 293 S N 0.569 116.170 115.700 -0.165 0.000 2.632 293 S HA 0.183 4.651 4.470 -0.003 0.000 0.267 293 S C 0.823 175.397 174.600 -0.044 0.000 1.276 293 S CA -0.087 58.012 58.200 -0.168 0.000 0.998 293 S CB 1.490 64.546 63.200 -0.241 0.000 0.953 293 S HN 0.259 nan 8.310 nan 0.000 0.547 294 E N 0.311 120.492 120.200 -0.031 0.000 2.460 294 E HA 0.070 4.418 4.350 -0.003 0.000 0.200 294 E C 1.147 177.777 176.600 0.050 0.000 1.011 294 E CA -0.036 56.367 56.400 0.006 0.000 0.912 294 E CB 0.201 29.898 29.700 -0.005 0.000 0.953 294 E HN 0.585 nan 8.360 nan 0.000 0.494 295 E N 0.667 120.914 120.200 0.078 0.000 2.347 295 E HA -0.136 4.212 4.350 -0.003 0.000 0.196 295 E C 1.906 178.670 176.600 0.273 0.000 1.008 295 E CA 0.178 56.679 56.400 0.169 0.000 0.852 295 E CB 0.206 30.011 29.700 0.175 0.000 0.783 295 E HN 0.174 nan 8.360 nan 0.000 0.505 296 L N 1.957 123.344 121.223 0.273 0.000 1.955 296 L HA -0.211 4.127 4.340 -0.003 0.000 0.213 296 L C 1.703 178.612 176.870 0.064 0.000 1.072 296 L CA 1.987 56.936 54.840 0.181 0.000 0.755 296 L CB -0.681 41.457 42.059 0.131 0.000 0.888 296 L HN -0.019 nan 8.230 nan 0.000 0.432 297 D N -0.892 119.539 120.400 0.052 0.000 2.182 297 D HA -0.219 4.419 4.640 -0.003 0.000 0.201 297 D C 2.365 178.689 176.300 0.040 0.000 0.986 297 D CA 1.063 55.081 54.000 0.030 0.000 0.847 297 D CB 0.021 40.834 40.800 0.023 0.000 0.942 297 D HN 0.242 nan 8.370 nan 0.000 0.467 298 R N 0.087 120.624 120.500 0.061 0.000 2.092 298 R HA -0.047 4.291 4.340 -0.003 0.000 0.231 298 R C 2.292 178.630 176.300 0.064 0.000 1.119 298 R CA 0.474 56.612 56.100 0.063 0.000 0.970 298 R CB -0.196 30.149 30.300 0.076 0.000 0.864 298 R HN -0.009 nan 8.270 nan 0.000 0.440 299 V N 0.496 120.451 119.914 0.069 0.000 2.548 299 V HA -0.163 3.955 4.120 -0.003 0.000 0.249 299 V C 1.960 178.069 176.094 0.025 0.000 1.055 299 V CA 1.412 63.737 62.300 0.043 0.000 1.065 299 V CB -0.221 31.599 31.823 -0.005 0.000 0.681 299 V HN 0.319 nan 8.190 nan 0.000 0.462 300 L N -0.693 120.541 121.223 0.020 0.000 2.240 300 L HA -0.056 4.282 4.340 -0.003 0.000 0.211 300 L C 2.215 179.123 176.870 0.063 0.000 1.106 300 L CA 0.950 55.811 54.840 0.035 0.000 0.793 300 L CB -0.482 41.582 42.059 0.008 0.000 0.927 300 L HN 0.312 nan 8.230 nan 0.000 0.446 301 D N -0.042 120.388 120.400 0.050 0.000 2.117 301 D HA -0.166 4.472 4.640 -0.003 0.000 0.198 301 D C 2.102 178.434 176.300 0.053 0.000 0.982 301 D CA 0.939 54.969 54.000 0.051 0.000 0.828 301 D CB 0.058 40.883 40.800 0.041 0.000 0.967 301 D HN 0.243 nan 8.370 nan 0.000 0.464 302 E N 0.477 120.707 120.200 0.050 0.000 2.077 302 E HA -0.109 4.239 4.350 -0.003 0.000 0.193 302 E C 2.142 178.770 176.600 0.047 0.000 0.989 302 E CA 0.964 57.392 56.400 0.045 0.000 0.800 302 E CB -0.271 29.456 29.700 0.044 0.000 0.746 302 E HN 0.276 nan 8.360 nan 0.000 0.452 303 G N 1.194 110.036 108.800 0.070 0.000 2.459 303 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.217 303 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.217 303 G C 1.692 176.635 174.900 0.071 0.000 1.183 303 G CA 1.304 46.466 45.100 0.103 0.000 0.776 303 G HN 0.377 nan 8.290 nan 0.000 0.552 304 A N 0.081 122.978 122.820 0.127 0.000 2.070 304 A HA 0.054 4.372 4.320 -0.003 0.000 0.220 304 A C 2.138 179.744 177.584 0.037 0.000 1.159 304 A CA 1.818 53.921 52.037 0.110 0.000 0.656 304 A CB -0.238 18.850 19.000 0.146 0.000 0.800 304 A HN 0.488 nan 8.150 nan 0.000 0.453 305 E N -0.342 119.877 120.200 0.032 0.000 2.060 305 E HA -0.078 4.270 4.350 -0.003 0.000 0.189 305 E C 1.878 178.489 176.600 0.019 0.000 0.974 305 E CA 0.732 57.149 56.400 0.027 0.000 0.808 305 E CB -0.028 29.691 29.700 0.031 0.000 0.768 305 E HN 0.573 nan 8.360 nan 0.000 0.453 306 K N 0.564 120.970 120.400 0.010 0.000 2.097 306 K HA -0.058 4.260 4.320 -0.003 0.000 0.205 306 K C 2.160 178.785 176.600 0.042 0.000 1.050 306 K CA 0.927 57.229 56.287 0.024 0.000 0.938 306 K CB -0.058 32.448 32.500 0.010 0.000 0.718 306 K HN 0.002 nan 8.250 nan 0.000 0.442 307 A N 2.039 124.822 122.820 -0.061 0.000 1.858 307 A HA -0.218 4.100 4.320 -0.003 0.000 0.216 307 A C 1.883 179.499 177.584 0.052 0.000 1.190 307 A CA 1.875 53.839 52.037 -0.122 0.000 0.617 307 A CB -0.823 17.663 19.000 -0.856 0.000 0.827 307 A HN 0.322 nan 8.150 nan 0.000 0.443 308 N N -1.031 117.681 118.700 0.020 0.000 2.149 308 N HA -0.194 4.544 4.740 -0.003 0.000 0.188 308 N C 2.020 177.546 175.510 0.027 0.000 1.019 308 N CA 1.441 54.516 53.050 0.043 0.000 0.857 308 N CB -0.173 38.340 38.487 0.045 0.000 0.997 308 N HN 0.538 nan 8.380 nan 0.000 0.426 309 R N 0.676 121.197 120.500 0.034 0.000 2.088 309 R HA -0.143 4.195 4.340 -0.003 0.000 0.232 309 R C 1.859 178.171 176.300 0.021 0.000 1.136 309 R CA 1.701 57.818 56.100 0.028 0.000 0.926 309 R CB -0.665 29.658 30.300 0.038 0.000 0.837 309 R HN 0.046 nan 8.270 nan 0.000 0.429 310 V N 1.236 121.185 119.914 0.058 0.000 2.252 310 V HA -0.294 3.824 4.120 -0.003 0.000 0.249 310 V C 2.573 178.607 176.094 -0.099 0.000 1.056 310 V CA 2.192 64.516 62.300 0.039 0.000 1.022 310 V CB -0.931 31.004 31.823 0.187 0.000 0.641 310 V HN 0.639 nan 8.190 nan 0.000 0.445 311 A N -1.232 121.487 122.820 -0.168 0.000 1.930 311 A HA -0.203 4.115 4.320 -0.003 0.000 0.217 311 A C 2.488 179.959 177.584 -0.189 0.000 1.175 311 A CA 2.075 53.906 52.037 -0.343 0.000 0.627 311 A CB -0.716 18.043 19.000 -0.401 0.000 0.815 311 A HN 0.462 nan 8.150 nan 0.000 0.443 312 S N -0.632 115.013 115.700 -0.092 0.000 2.399 312 S HA -0.080 4.388 4.470 -0.003 0.000 0.231 312 S C 1.204 175.766 174.600 -0.064 0.000 1.022 312 S CA 1.133 59.299 58.200 -0.058 0.000 0.983 312 S CB -0.257 62.930 63.200 -0.023 0.000 0.803 312 S HN 0.692 nan 8.310 nan 0.000 0.480 316 R N 1.307 121.770 120.500 -0.062 0.000 2.073 316 R HA -0.053 4.285 4.340 -0.003 0.000 0.234 316 R C 1.223 177.487 176.300 -0.059 0.000 1.134 316 R CA 1.410 57.480 56.100 -0.050 0.000 0.952 316 R CB -0.008 30.267 30.300 -0.042 0.000 0.850 316 R HN 0.426 nan 8.270 nan 0.000 0.433 320 Q N 1.519 121.269 119.800 -0.083 0.000 2.378 320 Q HA 0.210 4.548 4.340 -0.003 0.000 0.205 320 Q C 0.702 176.628 176.000 -0.124 0.000 0.954 320 Q CA 0.960 56.714 55.803 -0.083 0.000 0.901 320 Q CB 0.301 29.003 28.738 -0.061 0.000 0.981 320 Q HN 0.150 nan 8.270 nan 0.000 0.483 324 L N 1.571 122.775 121.223 -0.031 0.000 2.290 324 L HA 0.516 4.854 4.340 -0.003 0.000 0.284 324 L C 1.482 178.351 176.870 -0.002 0.000 1.078 324 L CA 0.963 55.802 54.840 -0.002 0.000 0.815 324 L CB 0.938 43.003 42.059 0.011 0.000 1.162 324 L HN 0.540 nan 8.230 nan 0.000 0.435 325 G N 4.710 113.513 108.800 0.006 0.000 2.536 325 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.280 325 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.280 325 G C -0.086 174.813 174.900 -0.003 0.000 1.152 325 G CA -0.047 45.055 45.100 0.003 0.000 0.970 325 G HN 0.643 nan 8.290 nan 0.000 0.549 326 R N 0.000 120.496 120.500 -0.006 0.000 2.786 326 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 326 R CA 0.000 56.095 56.100 -0.008 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