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_O 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 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 0.000 176.769 176.600 0.282 0.000 0.988 2 K CA 0.000 56.407 56.287 0.200 0.000 0.838 2 K CB 0.000 32.693 32.500 0.322 0.000 1.064 3 T N 2.542 117.238 114.554 0.238 0.000 2.794 3 T HA 0.590 4.939 4.350 -0.002 0.000 0.280 3 T C -0.198 174.607 174.700 0.177 0.000 0.987 3 T CA -0.575 61.660 62.100 0.225 0.000 0.993 3 T CB 0.452 69.467 68.868 0.246 0.000 0.939 3 T HN 0.278 nan 8.240 nan 0.000 0.449 4 I N 2.642 123.281 120.570 0.115 0.000 2.509 4 I HA 0.544 4.713 4.170 -0.002 0.000 0.293 4 I C -1.078 175.057 176.117 0.030 0.000 1.020 4 I CA -0.980 60.318 61.300 -0.003 0.000 1.088 4 I CB 1.943 39.822 38.000 -0.201 0.000 1.267 4 I HN 0.533 nan 8.210 nan 0.000 0.430 5 F N 3.808 123.696 119.950 -0.103 0.000 2.493 5 F HA 0.497 5.023 4.527 -0.002 0.000 0.329 5 F C -0.146 175.564 175.800 -0.152 0.000 1.126 5 F CA -0.231 57.703 58.000 -0.110 0.000 0.937 5 F CB 1.760 40.736 39.000 -0.040 0.000 1.146 5 F HN 0.397 nan 8.300 nan 0.000 0.442 6 S N 3.876 119.140 115.700 -0.727 0.000 2.596 6 S HA 0.672 5.141 4.470 -0.002 0.000 0.318 6 S C -0.279 174.014 174.600 -0.511 0.000 1.097 6 S CA -0.497 57.454 58.200 -0.415 0.000 1.080 6 S CB 0.821 63.851 63.200 -0.285 0.000 0.991 6 S HN 0.974 nan 8.310 nan 0.000 0.471 7 G N 4.402 113.083 108.800 -0.199 0.000 2.322 7 G HA2 0.572 4.531 3.960 -0.002 0.000 0.309 7 G HA3 0.572 4.531 3.960 -0.002 0.000 0.309 7 G C -0.435 174.391 174.900 -0.124 0.000 1.121 7 G CA -0.511 44.517 45.100 -0.120 0.000 0.886 7 G HN 0.707 nan 8.290 nan 0.000 0.447 8 I N 2.508 122.965 120.570 -0.188 0.000 2.382 8 I HA 0.243 4.412 4.170 -0.002 0.000 0.285 8 I C 0.223 176.247 176.117 -0.156 0.000 1.007 8 I CA -0.817 60.379 61.300 -0.174 0.000 1.142 8 I CB 1.205 39.030 38.000 -0.291 0.000 1.289 8 I HN 0.364 nan 8.210 nan 0.000 0.453 16 I N -0.656 119.948 120.570 0.057 0.000 2.876 16 I HA 0.390 4.558 4.170 -0.002 0.000 0.264 16 I C 2.354 178.534 176.117 0.105 0.000 1.204 16 I CA 1.050 62.398 61.300 0.080 0.000 1.485 16 I CB -0.765 37.258 38.000 0.040 0.000 1.103 16 I HN 0.756 nan 8.210 nan 0.000 0.446 17 G N 1.383 110.226 108.800 0.071 0.000 2.418 17 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.217 17 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.217 17 G C 1.443 176.367 174.900 0.040 0.000 1.158 17 G CA 1.209 46.341 45.100 0.052 0.000 0.771 17 G HN 0.538 nan 8.290 nan 0.000 0.545 18 N N -1.093 117.635 118.700 0.046 0.000 2.058 18 N HA -0.177 4.562 4.740 -0.002 0.000 0.191 18 N C 1.964 177.495 175.510 0.035 0.000 1.037 18 N CA 1.111 54.184 53.050 0.038 0.000 0.848 18 N CB -0.283 38.231 38.487 0.045 0.000 1.021 18 N HN 0.311 nan 8.380 nan 0.000 0.422 19 Y N 1.413 121.674 120.300 -0.065 0.000 2.069 19 Y HA -0.239 4.310 4.550 -0.001 0.000 0.278 19 Y C 1.921 177.760 175.900 -0.102 0.000 1.175 19 Y CA 1.765 59.806 58.100 -0.098 0.000 1.134 19 Y CB -0.457 37.951 38.460 -0.087 0.000 0.965 19 Y HN 0.163 nan 8.280 nan 0.000 0.498 20 I N -0.436 120.097 120.570 -0.061 0.000 2.226 20 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 20 I C 2.645 178.657 176.117 -0.175 0.000 1.100 20 I CA 1.349 62.565 61.300 -0.140 0.000 1.374 20 I CB -1.014 36.979 38.000 -0.011 0.000 1.057 20 I HN 0.383 nan 8.210 nan 0.000 0.413 21 G N 0.110 108.841 108.800 -0.114 0.000 2.434 21 G HA2 -0.116 3.842 3.960 -0.002 0.000 0.214 21 G HA3 -0.116 3.842 3.960 -0.002 0.000 0.214 21 G C 1.601 176.384 174.900 -0.195 0.000 1.202 21 G CA 1.037 46.071 45.100 -0.109 0.000 0.788 21 G HN 0.503 nan 8.290 nan 0.000 0.539 22 A N -1.267 121.424 122.820 -0.215 0.000 1.995 22 A HA 0.523 4.842 4.320 -0.002 0.000 0.200 22 A C 2.042 179.270 177.584 -0.593 0.000 1.566 22 A CA 0.494 52.370 52.037 -0.268 0.000 0.895 22 A CB -0.307 18.727 19.000 0.058 0.000 1.046 22 A HN 0.241 nan 8.150 nan 0.000 0.523 23 L N 0.527 121.564 121.223 -0.311 0.000 2.072 23 L HA 0.094 4.433 4.340 -0.002 0.000 0.205 23 L C 2.341 178.929 176.870 -0.470 0.000 1.079 23 L CA 2.052 56.744 54.840 -0.247 0.000 0.752 23 L CB -1.028 40.921 42.059 -0.184 0.000 0.906 23 L HN 0.509 nan 8.230 nan 0.000 0.436 24 R N -0.176 119.877 120.500 -0.745 0.000 2.097 24 R HA -0.227 4.112 4.340 -0.002 0.000 0.236 24 R C 2.392 178.426 176.300 -0.444 0.000 1.135 24 R CA 2.187 57.798 56.100 -0.815 0.000 0.934 24 R CB -0.367 29.342 30.300 -0.985 0.000 0.846 24 R HN 0.625 nan 8.270 nan 0.000 0.431 25 Q N -0.193 119.319 119.800 -0.481 0.000 2.112 25 Q HA -0.245 4.094 4.340 -0.002 0.000 0.206 25 Q C 2.141 178.054 176.000 -0.144 0.000 0.987 25 Q CA 2.127 57.735 55.803 -0.324 0.000 0.858 25 Q CB -0.918 27.587 28.738 -0.389 0.000 0.905 25 Q HN 0.516 nan 8.270 nan 0.000 0.420 26 F N 1.447 121.391 119.950 -0.011 0.000 2.236 26 F HA -0.192 4.333 4.527 -0.002 0.000 0.302 26 F C 2.540 178.384 175.800 0.073 0.000 1.073 26 F CA 0.658 58.707 58.000 0.081 0.000 1.336 26 F CB -0.356 38.740 39.000 0.160 0.000 1.040 26 F HN -0.112 nan 8.300 nan 0.000 0.507 27 V N 0.607 120.607 119.914 0.143 0.000 2.439 27 V HA -0.293 3.826 4.120 -0.002 0.000 0.253 27 V C 1.898 178.124 176.094 0.219 0.000 1.074 27 V CA 2.378 64.747 62.300 0.116 0.000 1.076 27 V CB -0.557 31.299 31.823 0.053 0.000 0.664 27 V HN 0.488 nan 8.190 nan 0.000 0.461 28 E N -1.113 119.231 120.200 0.241 0.000 2.485 28 E HA 0.120 4.469 4.350 -0.002 0.000 0.213 28 E C 2.047 178.895 176.600 0.413 0.000 0.923 28 E CA -0.012 56.605 56.400 0.362 0.000 1.054 28 E CB -0.022 29.759 29.700 0.135 0.000 1.077 28 E HN 0.463 nan 8.360 nan 0.000 0.509 29 L N 1.500 122.928 121.223 0.342 0.000 2.081 29 L HA -0.253 4.086 4.340 -0.002 0.000 0.212 29 L C 2.569 179.693 176.870 0.423 0.000 1.080 29 L CA 1.600 56.684 54.840 0.407 0.000 0.754 29 L CB -0.839 41.478 42.059 0.430 0.000 0.893 29 L HN 0.122 nan 8.230 nan 0.000 0.433 30 Q N -0.199 119.783 119.800 0.302 0.000 2.182 30 Q HA -0.272 4.067 4.340 -0.002 0.000 0.213 30 Q C 1.616 177.630 176.000 0.023 0.000 1.000 30 Q CA 2.232 58.064 55.803 0.049 0.000 0.889 30 Q CB -0.424 28.173 28.738 -0.235 0.000 0.932 30 Q HN 0.721 nan 8.270 nan 0.000 0.415 31 H N -1.007 118.128 119.070 0.107 0.000 2.526 31 H HA 0.210 4.764 4.556 -0.002 0.000 0.274 31 H C 1.058 176.408 175.328 0.037 0.000 0.999 31 H CA 0.169 56.255 56.048 0.062 0.000 1.157 31 H CB 0.235 30.026 29.762 0.049 0.000 1.407 31 H HN 0.195 nan 8.280 nan 0.000 0.568 32 E N -0.149 120.178 120.200 0.211 0.000 2.354 32 E HA 0.076 4.425 4.350 -0.002 0.000 0.203 32 E C -0.395 176.079 176.600 -0.209 0.000 0.841 32 E CA 0.373 56.779 56.400 0.010 0.000 1.046 32 E CB 0.609 30.346 29.700 0.062 0.000 1.040 32 E HN 0.305 nan 8.360 nan 0.000 0.504 33 Y N 0.373 120.719 120.300 0.077 0.000 2.699 33 Y HA 0.342 4.890 4.550 -0.002 0.000 0.326 33 Y C 0.404 176.304 175.900 0.001 0.000 1.141 33 Y CA -1.059 57.068 58.100 0.044 0.000 1.246 33 Y CB 0.316 38.805 38.460 0.047 0.000 1.426 33 Y HN -0.204 nan 8.280 nan 0.000 0.559 34 N N 0.245 119.043 118.700 0.163 0.000 2.426 34 N HA 0.429 5.168 4.740 -0.002 0.000 0.257 34 N C -1.707 173.746 175.510 -0.095 0.000 1.002 34 N CA -0.273 52.780 53.050 0.005 0.000 0.942 34 N CB 0.376 38.883 38.487 0.032 0.000 1.112 34 N HN 0.489 nan 8.380 nan 0.000 0.499 35 C N 3.312 122.444 119.300 -0.280 0.000 2.376 35 C HA 0.448 4.907 4.460 -0.002 0.000 0.335 35 C C -0.843 173.657 174.990 -0.817 0.000 1.229 35 C CA -0.595 58.121 59.018 -0.502 0.000 1.867 35 C CB -0.448 26.989 27.740 -0.505 0.000 2.319 35 C HN 0.643 nan 8.230 nan 0.000 0.515 36 Y N 0.938 120.792 120.300 -0.744 0.000 2.326 36 Y HA 0.511 5.059 4.550 -0.002 0.000 0.329 36 Y C -0.390 174.826 175.900 -1.139 0.000 0.973 36 Y CA -0.565 57.137 58.100 -0.663 0.000 1.162 36 Y CB 0.858 39.105 38.460 -0.354 0.000 1.147 36 Y HN 0.592 nan 8.280 nan 0.000 0.456 37 F N 2.854 122.629 119.950 -0.291 0.000 2.311 37 F HA 0.371 4.897 4.527 -0.001 0.000 0.371 37 F C -0.076 175.329 175.800 -0.658 0.000 1.083 37 F CA -0.773 56.940 58.000 -0.478 0.000 1.113 37 F CB 0.837 39.639 39.000 -0.329 0.000 1.349 37 F HN 0.394 nan 8.300 nan 0.000 0.470 38 C N 6.448 125.282 119.300 -0.776 0.000 2.265 38 C HA 0.536 4.995 4.460 -0.002 0.000 0.332 38 C C 0.528 175.177 174.990 -0.569 0.000 1.248 38 C CA -0.842 57.602 59.018 -0.955 0.000 1.727 38 C CB -1.005 26.328 27.740 -0.678 0.000 2.348 38 C HN 0.709 nan 8.230 nan 0.000 0.519 39 I N 7.762 128.006 120.570 -0.544 0.000 2.293 39 I HA 0.062 4.231 4.170 -0.002 0.000 0.299 39 I C 0.764 176.724 176.117 -0.262 0.000 1.153 39 I CA 0.020 61.105 61.300 -0.359 0.000 1.302 39 I CB 0.393 38.203 38.000 -0.317 0.000 1.460 39 I HN 0.630 nan 8.210 nan 0.000 0.552 40 V N 3.050 122.868 119.914 -0.160 0.000 2.180 40 V HA 0.030 4.149 4.120 -0.002 0.000 0.238 40 V C 1.170 177.250 176.094 -0.023 0.000 1.337 40 V CA -0.297 61.991 62.300 -0.021 0.000 1.338 40 V CB -0.456 31.491 31.823 0.206 0.000 1.431 40 V HN 0.756 nan 8.190 nan 0.000 0.498 41 D N 2.370 122.721 120.400 -0.082 0.000 2.317 41 D HA -0.166 4.473 4.640 -0.002 0.000 0.211 41 D C 1.602 177.863 176.300 -0.065 0.000 0.966 41 D CA 0.882 54.837 54.000 -0.074 0.000 0.876 41 D CB 0.158 40.904 40.800 -0.090 0.000 0.927 41 D HN 0.649 nan 8.370 nan 0.000 0.519 42 Q N -0.705 119.045 119.800 -0.084 0.000 2.245 42 Q HA -0.041 4.298 4.340 -0.002 0.000 0.201 42 Q C 1.601 177.534 176.000 -0.111 0.000 0.955 42 Q CA 0.717 56.454 55.803 -0.110 0.000 0.870 42 Q CB -0.080 28.572 28.738 -0.144 0.000 0.945 42 Q HN 0.549 nan 8.270 nan 0.000 0.461 43 H N -0.374 118.667 119.070 -0.049 0.000 2.395 43 H HA 0.031 4.586 4.556 -0.002 0.000 0.299 43 H C 1.990 177.252 175.328 -0.111 0.000 1.070 43 H CA 0.901 56.904 56.048 -0.075 0.000 1.356 43 H CB 0.215 29.924 29.762 -0.088 0.000 1.401 43 H HN 0.276 nan 8.280 nan 0.000 0.524 44 A N 1.154 123.990 122.820 0.026 0.000 2.024 44 A HA -0.131 4.188 4.320 -0.002 0.000 0.220 44 A C 2.059 179.621 177.584 -0.035 0.000 1.164 44 A CA 1.434 53.456 52.037 -0.024 0.000 0.643 44 A CB -0.868 18.110 19.000 -0.038 0.000 0.806 44 A HN 0.613 nan 8.150 nan 0.000 0.451 45 I N -2.290 118.254 120.570 -0.043 0.000 3.735 45 I HA 0.037 4.206 4.170 -0.002 0.000 0.310 45 I C 1.599 177.690 176.117 -0.044 0.000 1.270 45 I CA 1.062 62.326 61.300 -0.061 0.000 1.207 45 I CB -0.629 37.323 38.000 -0.080 0.000 1.013 45 I HN 0.182 nan 8.210 nan 0.000 0.452 46 T N -0.572 113.968 114.554 -0.023 0.000 3.072 46 T HA 0.126 4.474 4.350 -0.002 0.000 0.266 46 T C 0.774 175.485 174.700 0.017 0.000 1.127 46 T CA 0.501 62.602 62.100 0.001 0.000 1.107 46 T CB -0.678 68.184 68.868 -0.010 0.000 0.910 46 T HN 0.382 nan 8.240 nan 0.000 0.513 47 V N -4.209 115.714 119.914 0.016 0.000 3.074 47 V HA 0.554 4.673 4.120 -0.002 0.000 0.314 47 V C -0.331 175.822 176.094 0.098 0.000 1.117 47 V CA -2.227 60.119 62.300 0.077 0.000 1.014 47 V CB 1.486 33.350 31.823 0.069 0.000 1.057 47 V HN 0.379 nan 8.190 nan 0.000 0.438 48 W N 2.409 123.704 121.300 -0.008 0.000 2.409 48 W HA 0.204 4.862 4.660 -0.002 0.000 0.338 48 W C -0.540 175.974 176.519 -0.008 0.000 1.273 48 W CA 0.849 58.192 57.345 -0.005 0.000 1.299 48 W CB 0.684 30.143 29.460 -0.001 0.000 1.192 48 W HN 0.727 nan 8.180 nan 0.000 0.565 49 Q N 3.649 123.387 119.800 -0.103 0.000 2.359 49 Q HA 0.112 4.451 4.340 -0.002 0.000 0.274 49 Q C -1.372 174.618 176.000 -0.016 0.000 1.074 49 Q CA -0.758 55.042 55.803 -0.005 0.000 0.810 49 Q CB 2.182 30.883 28.738 -0.063 0.000 1.342 49 Q HN 0.434 nan 8.270 nan 0.000 0.427 50 D N 2.291 122.742 120.400 0.084 0.000 2.277 50 D HA 0.216 4.855 4.640 -0.002 0.000 0.249 50 D C -1.528 174.795 176.300 0.039 0.000 1.134 50 D CA -1.665 52.391 54.000 0.093 0.000 0.863 50 D CB 1.370 42.253 40.800 0.139 0.000 1.143 50 D HN 0.072 nan 8.370 nan 0.000 0.458 51 P HA -0.219 nan 4.420 nan 0.000 0.215 51 P C 1.134 178.458 177.300 0.039 0.000 1.157 51 P CA 1.126 64.230 63.100 0.008 0.000 0.874 51 P CB 0.026 31.732 31.700 0.009 0.000 0.790 52 H N 0.240 119.310 119.070 -0.001 0.000 2.357 52 H HA -0.080 4.475 4.556 -0.002 0.000 0.301 52 H C 1.680 177.011 175.328 0.007 0.000 1.082 52 H CA 1.592 57.642 56.048 0.004 0.000 1.342 52 H CB 0.006 29.776 29.762 0.013 0.000 1.389 52 H HN 0.155 nan 8.280 nan 0.000 0.511 53 E N 0.130 120.315 120.200 -0.024 0.000 2.106 53 E HA -0.127 4.222 4.350 -0.002 0.000 0.192 53 E C 2.312 178.859 176.600 -0.090 0.000 0.984 53 E CA 0.586 56.945 56.400 -0.069 0.000 0.806 53 E CB 0.076 29.798 29.700 0.037 0.000 0.750 53 E HN 0.221 nan 8.360 nan 0.000 0.458 54 L N 1.363 122.550 121.223 -0.060 0.000 1.955 54 L HA -0.187 4.152 4.340 -0.002 0.000 0.213 54 L C 2.218 179.034 176.870 -0.090 0.000 1.072 54 L CA 1.870 56.672 54.840 -0.064 0.000 0.755 54 L CB -0.535 41.492 42.059 -0.053 0.000 0.888 54 L HN -0.117 nan 8.230 nan 0.000 0.432 55 R N -0.949 119.491 120.500 -0.099 0.000 2.133 55 R HA -0.235 4.104 4.340 -0.002 0.000 0.247 55 R C 2.460 178.682 176.300 -0.131 0.000 1.151 55 R CA 2.036 58.073 56.100 -0.104 0.000 0.971 55 R CB -0.322 29.922 30.300 -0.094 0.000 0.866 55 R HN 0.590 nan 8.270 nan 0.000 0.447 56 Q N -0.247 119.436 119.800 -0.196 0.000 2.020 56 Q HA -0.156 4.183 4.340 -0.002 0.000 0.202 56 Q C 1.445 177.385 176.000 -0.100 0.000 0.982 56 Q CA 1.639 57.332 55.803 -0.184 0.000 0.838 56 Q CB 0.040 28.617 28.738 -0.269 0.000 0.899 56 Q HN 0.400 nan 8.270 nan 0.000 0.423 57 N N 0.608 119.256 118.700 -0.087 0.000 2.142 57 N HA -0.107 4.631 4.740 -0.002 0.000 0.186 57 N C 1.847 177.314 175.510 -0.071 0.000 1.023 57 N CA 0.842 53.855 53.050 -0.061 0.000 0.852 57 N CB -0.355 38.099 38.487 -0.055 0.000 0.998 57 N HN 0.260 nan 8.380 nan 0.000 0.424 58 I N 1.302 121.820 120.570 -0.086 0.000 2.236 58 I HA -0.324 3.845 4.170 -0.002 0.000 0.249 58 I C 2.502 178.556 176.117 -0.106 0.000 1.102 58 I CA 1.461 62.700 61.300 -0.101 0.000 1.365 58 I CB -0.026 37.918 38.000 -0.094 0.000 1.051 58 I HN 0.288 nan 8.210 nan 0.000 0.420 59 R N -0.019 120.429 120.500 -0.087 0.000 2.195 59 R HA 0.042 4.381 4.340 -0.002 0.000 0.197 59 R C 2.397 178.657 176.300 -0.067 0.000 0.990 59 R CA -0.119 55.929 56.100 -0.086 0.000 1.048 59 R CB -0.496 29.759 30.300 -0.073 0.000 0.997 59 R HN 0.065 nan 8.270 nan 0.000 0.502 60 R N 1.281 121.763 120.500 -0.031 0.000 2.117 60 R HA -0.143 4.196 4.340 -0.002 0.000 0.243 60 R C 2.003 178.357 176.300 0.090 0.000 1.143 60 R CA 1.630 57.763 56.100 0.055 0.000 0.968 60 R CB -0.359 29.974 30.300 0.055 0.000 0.863 60 R HN 0.376 nan 8.270 nan 0.000 0.444 61 L N 0.475 121.699 121.223 0.001 0.000 2.109 61 L HA 0.039 4.378 4.340 -0.002 0.000 0.207 61 L C 2.280 179.119 176.870 -0.052 0.000 1.086 61 L CA 1.916 56.746 54.840 -0.016 0.000 0.760 61 L CB -0.471 41.536 42.059 -0.086 0.000 0.910 61 L HN 0.153 nan 8.230 nan 0.000 0.437 62 A N -0.110 122.637 122.820 -0.122 0.000 1.877 62 A HA -0.080 4.239 4.320 -0.002 0.000 0.216 62 A C 2.452 179.910 177.584 -0.209 0.000 1.186 62 A CA 1.633 53.560 52.037 -0.184 0.000 0.620 62 A CB -1.199 17.685 19.000 -0.193 0.000 0.822 62 A HN 0.553 nan 8.150 nan 0.000 0.443 63 A N -0.701 122.005 122.820 -0.190 0.000 2.019 63 A HA -0.001 4.317 4.320 -0.002 0.000 0.219 63 A C 2.140 179.665 177.584 -0.098 0.000 1.164 63 A CA 1.386 53.260 52.037 -0.271 0.000 0.644 63 A CB -0.478 18.380 19.000 -0.237 0.000 0.805 63 A HN 0.484 nan 8.150 nan 0.000 0.449 64 L N -2.379 118.898 121.223 0.090 0.000 2.131 64 L HA -0.112 4.227 4.340 -0.002 0.000 0.206 64 L C 2.363 179.239 176.870 0.011 0.000 1.087 64 L CA 0.962 55.875 54.840 0.121 0.000 0.767 64 L CB -0.306 41.813 42.059 0.100 0.000 0.917 64 L HN 0.457 nan 8.230 nan 0.000 0.441 65 Y N -0.195 119.988 120.300 -0.196 0.000 2.352 65 Y HA -0.183 4.366 4.550 -0.002 0.000 0.292 65 Y C 2.231 177.963 175.900 -0.280 0.000 1.136 65 Y CA 1.137 59.079 58.100 -0.263 0.000 1.227 65 Y CB -0.138 38.111 38.460 -0.351 0.000 0.991 65 Y HN 0.093 nan 8.280 nan 0.000 0.545 66 L N -1.741 119.323 121.223 -0.264 0.000 2.127 66 L HA -0.069 4.270 4.340 -0.002 0.000 0.203 66 L C 2.602 179.415 176.870 -0.096 0.000 1.080 66 L CA 0.905 55.512 54.840 -0.389 0.000 0.768 66 L CB -0.783 40.553 42.059 -1.205 0.000 0.924 66 L HN 0.089 nan 8.230 nan 0.000 0.444 67 A N -0.374 122.423 122.820 -0.039 0.000 1.972 67 A HA -0.128 4.191 4.320 -0.002 0.000 0.219 67 A C 2.273 179.913 177.584 0.093 0.000 1.169 67 A CA 1.519 53.670 52.037 0.190 0.000 0.635 67 A CB -0.670 18.476 19.000 0.243 0.000 0.810 67 A HN 0.210 nan 8.150 nan 0.000 0.446 68 V N -1.540 118.372 119.914 -0.004 0.000 2.719 68 V HA 0.182 4.301 4.120 -0.002 0.000 0.252 68 V C 1.908 178.027 176.094 0.042 0.000 1.065 68 V CA 1.734 64.029 62.300 -0.008 0.000 1.086 68 V CB -0.054 31.728 31.823 -0.068 0.000 0.700 68 V HN 0.950 nan 8.190 nan 0.000 0.467 69 G N -1.023 107.785 108.800 0.013 0.000 2.902 69 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.215 69 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.215 69 G C -0.081 174.820 174.900 0.001 0.000 0.976 69 G CA -0.483 44.643 45.100 0.042 0.000 0.794 69 G HN 0.180 nan 8.290 nan 0.000 0.557 70 I N 2.608 123.125 120.570 -0.087 0.000 2.752 70 I HA 0.211 4.380 4.170 -0.002 0.000 0.289 70 I C 0.035 176.134 176.117 -0.030 0.000 1.197 70 I CA -0.738 60.502 61.300 -0.100 0.000 1.432 70 I CB 0.811 38.678 38.000 -0.222 0.000 1.359 70 I HN 0.197 nan 8.210 nan 0.000 0.571 71 D N 9.589 129.990 120.400 0.002 0.000 2.392 71 D HA 0.245 4.884 4.640 -0.002 0.000 0.228 71 D C -1.857 174.451 176.300 0.013 0.000 1.074 71 D CA -1.812 52.196 54.000 0.015 0.000 0.838 71 D CB 2.242 43.032 40.800 -0.017 0.000 1.067 71 D HN 0.221 nan 8.370 nan 0.000 0.511 72 P HA -0.115 nan 4.420 nan 0.000 0.225 72 P C 1.272 178.580 177.300 0.013 0.000 1.148 72 P CA 0.986 64.094 63.100 0.014 0.000 0.779 72 P CB 0.070 31.782 31.700 0.020 0.000 0.780 73 T N -3.394 111.171 114.554 0.018 0.000 3.014 73 T HA -0.047 4.302 4.350 -0.002 0.000 0.263 73 T C 1.861 176.550 174.700 -0.018 0.000 1.078 73 T CA 0.791 62.897 62.100 0.010 0.000 1.135 73 T CB -0.353 68.531 68.868 0.028 0.000 0.895 73 T HN -0.007 nan 8.240 nan 0.000 0.480 74 Q N 0.880 120.657 119.800 -0.039 0.000 2.246 74 Q HA 0.616 4.955 4.340 -0.002 0.000 0.222 74 Q C 0.176 176.123 176.000 -0.088 0.000 0.851 74 Q CA 0.097 55.858 55.803 -0.070 0.000 0.945 74 Q CB 0.720 29.385 28.738 -0.123 0.000 1.122 74 Q HN 0.699 nan 8.270 nan 0.000 0.508 75 A N -0.857 121.923 122.820 -0.067 0.000 2.515 75 A HA 0.785 5.104 4.320 -0.002 0.000 0.296 75 A C -0.976 176.553 177.584 -0.091 0.000 1.094 75 A CA -0.644 51.340 52.037 -0.087 0.000 0.718 75 A CB 1.689 20.745 19.000 0.094 0.000 1.307 75 A HN 0.068 nan 8.150 nan 0.000 0.408 76 T N 1.695 116.132 114.554 -0.196 0.000 2.772 76 T HA 0.495 4.844 4.350 -0.002 0.000 0.288 76 T C -1.013 173.780 174.700 0.155 0.000 0.994 76 T CA -0.064 61.990 62.100 -0.077 0.000 0.951 76 T CB 0.629 69.362 68.868 -0.225 0.000 0.933 76 T HN 0.530 nan 8.240 nan 0.000 0.447 77 L N 6.644 127.979 121.223 0.187 0.000 2.318 77 L HA 0.703 5.042 4.340 -0.002 0.000 0.277 77 L C -1.216 175.775 176.870 0.202 0.000 1.008 77 L CA -0.874 54.061 54.840 0.158 0.000 0.846 77 L CB -0.257 41.820 42.059 0.030 0.000 1.220 77 L HN 0.574 nan 8.230 nan 0.000 0.423 78 F N 3.375 123.296 119.950 -0.050 0.000 2.640 78 F HA 0.745 5.271 4.527 -0.002 0.000 0.324 78 F C -0.826 174.929 175.800 -0.074 0.000 1.077 78 F CA -1.720 56.256 58.000 -0.041 0.000 0.965 78 F CB 0.805 39.814 39.000 0.015 0.000 1.351 78 F HN 0.124 nan 8.300 nan 0.000 0.487 79 I N 2.130 122.680 120.570 -0.033 0.000 2.331 79 I HA 0.198 4.367 4.170 -0.002 0.000 0.292 79 I C 1.345 177.399 176.117 -0.106 0.000 0.998 79 I CA -0.449 60.757 61.300 -0.155 0.000 1.267 79 I CB 1.816 39.770 38.000 -0.078 0.000 1.386 79 I HN 0.910 nan 8.210 nan 0.000 0.476 80 Q N 4.547 124.182 119.800 -0.274 0.000 2.135 80 Q HA -0.232 4.107 4.340 -0.002 0.000 0.204 80 Q C 1.895 177.785 176.000 -0.183 0.000 0.981 80 Q CA 2.374 58.000 55.803 -0.296 0.000 0.856 80 Q CB 0.069 28.605 28.738 -0.338 0.000 0.902 80 Q HN 0.828 nan 8.270 nan 0.000 0.425 81 S N -0.108 115.529 115.700 -0.106 0.000 2.447 81 S HA -0.118 4.351 4.470 -0.002 0.000 0.233 81 S C 1.274 175.868 174.600 -0.009 0.000 1.006 81 S CA 1.070 59.235 58.200 -0.057 0.000 0.957 81 S CB -0.179 62.987 63.200 -0.056 0.000 0.773 81 S HN 0.541 nan 8.310 nan 0.000 0.507 82 E N 0.569 120.781 120.200 0.021 0.000 2.511 82 E HA 0.106 4.455 4.350 -0.002 0.000 0.196 82 E C -0.602 176.050 176.600 0.087 0.000 1.066 82 E CA 0.107 56.539 56.400 0.054 0.000 0.871 82 E CB 0.309 30.049 29.700 0.066 0.000 0.863 82 E HN 0.380 nan 8.360 nan 0.000 0.520 83 V N 2.075 122.054 119.914 0.109 0.000 2.340 83 V HA 0.118 4.237 4.120 -0.002 0.000 0.277 83 V C -2.014 174.183 176.094 0.171 0.000 1.017 83 V CA -1.287 61.111 62.300 0.164 0.000 0.820 83 V CB 1.464 33.464 31.823 0.294 0.000 1.028 83 V HN -0.066 nan 8.190 nan 0.000 0.436 84 P HA -0.092 nan 4.420 nan 0.000 0.222 84 P C 1.613 178.972 177.300 0.098 0.000 1.147 84 P CA 1.220 64.368 63.100 0.081 0.000 0.790 84 P CB 0.347 32.071 31.700 0.039 0.000 0.780 85 A N -0.935 121.947 122.820 0.103 0.000 2.076 85 A HA -0.256 4.063 4.320 -0.002 0.000 0.220 85 A C 1.790 179.377 177.584 0.004 0.000 1.160 85 A CA 1.665 53.718 52.037 0.026 0.000 0.653 85 A CB -1.486 17.484 19.000 -0.051 0.000 0.801 85 A HN 0.234 nan 8.150 nan 0.000 0.455 86 H N -0.476 118.593 119.070 -0.002 0.000 2.326 86 H HA 0.121 4.676 4.556 -0.002 0.000 0.301 86 H C 2.481 177.807 175.328 -0.004 0.000 1.081 86 H CA 1.619 57.666 56.048 -0.002 0.000 1.334 86 H CB -0.303 29.490 29.762 0.052 0.000 1.385 86 H HN 0.482 nan 8.280 nan 0.000 0.504 87 A N 0.860 123.763 122.820 0.139 0.000 1.972 87 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 87 A C 2.068 179.707 177.584 0.091 0.000 1.169 87 A CA 1.651 53.735 52.037 0.079 0.000 0.635 87 A CB -0.316 18.706 19.000 0.036 0.000 0.810 87 A HN 0.538 nan 8.150 nan 0.000 0.446 88 Q N -0.492 119.354 119.800 0.076 0.000 2.008 88 Q HA 0.028 4.367 4.340 -0.002 0.000 0.196 88 Q C 2.476 178.540 176.000 0.107 0.000 0.973 88 Q CA 1.106 56.967 55.803 0.097 0.000 0.826 88 Q CB -0.497 28.269 28.738 0.048 0.000 0.894 88 Q HN 0.559 nan 8.270 nan 0.000 0.439 89 A N 1.865 124.692 122.820 0.011 0.000 1.917 89 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 89 A C 2.421 180.000 177.584 -0.009 0.000 1.182 89 A CA 1.948 53.962 52.037 -0.039 0.000 0.633 89 A CB -0.987 17.919 19.000 -0.157 0.000 0.819 89 A HN 0.432 nan 8.150 nan 0.000 0.448 90 A N -1.308 121.524 122.820 0.020 0.000 1.978 90 A HA -0.079 4.240 4.320 -0.002 0.000 0.220 90 A C 1.368 179.034 177.584 0.137 0.000 1.170 90 A CA 0.805 52.872 52.037 0.051 0.000 0.636 90 A CB -0.640 18.400 19.000 0.067 0.000 0.810 90 A HN 0.813 nan 8.150 nan 0.000 0.448 94 Q N -0.090 119.612 119.800 -0.163 0.000 2.297 94 Q HA -0.186 4.153 4.340 -0.002 0.000 0.208 94 Q C 1.892 177.737 176.000 -0.258 0.000 0.981 94 Q CA 1.822 57.520 55.803 -0.175 0.000 0.876 94 Q CB 0.021 28.687 28.738 -0.120 0.000 0.921 94 Q HN 0.613 nan 8.270 nan 0.000 0.446 95 C N -0.485 118.607 119.300 -0.346 0.000 2.634 95 C HA 0.110 4.569 4.460 -0.002 0.000 0.268 95 C C 2.104 176.988 174.990 -0.176 0.000 1.322 95 C CA -0.256 58.568 59.018 -0.324 0.000 1.737 95 C CB -0.303 27.169 27.740 -0.446 0.000 1.976 95 C HN 0.597 nan 8.230 nan 0.000 0.547 96 I N -2.119 118.359 120.570 -0.153 0.000 4.018 96 I HA 0.289 4.458 4.170 -0.002 0.000 0.337 96 I C 0.457 176.381 176.117 -0.323 0.000 1.327 96 I CA 0.402 61.607 61.300 -0.159 0.000 1.100 96 I CB -0.233 37.743 38.000 -0.041 0.000 1.025 96 I HN -0.032 nan 8.210 nan 0.000 0.396 97 V N 1.704 121.457 119.914 -0.268 0.000 2.904 97 V HA 0.324 4.443 4.120 -0.002 0.000 0.305 97 V C -0.629 175.303 176.094 -0.269 0.000 1.067 97 V CA -0.180 61.935 62.300 -0.309 0.000 1.044 97 V CB 1.376 33.105 31.823 -0.157 0.000 1.050 97 V HN 0.217 nan 8.190 nan 0.000 0.475 98 Y N 4.082 124.364 120.300 -0.029 0.000 2.453 98 Y HA 0.484 5.033 4.550 -0.002 0.000 0.326 98 Y C 1.211 177.097 175.900 -0.023 0.000 1.186 98 Y CA -1.243 56.842 58.100 -0.026 0.000 1.200 98 Y CB 1.047 39.493 38.460 -0.022 0.000 1.247 98 Y HN 0.429 nan 8.280 nan 0.000 0.482 99 I N 0.257 120.926 120.570 0.166 0.000 2.493 99 I HA -0.133 4.036 4.170 -0.002 0.000 0.254 99 I C 2.041 178.200 176.117 0.070 0.000 1.160 99 I CA 1.404 62.754 61.300 0.084 0.000 1.445 99 I CB -1.023 37.013 38.000 0.061 0.000 1.086 99 I HN 0.868 nan 8.210 nan 0.000 0.433 100 G N 1.754 110.606 108.800 0.087 0.000 2.453 100 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.215 100 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.215 100 G C 1.482 176.415 174.900 0.055 0.000 1.201 100 G CA 0.668 45.800 45.100 0.054 0.000 0.784 100 G HN 0.486 nan 8.290 nan 0.000 0.545 101 E N 0.409 120.664 120.200 0.092 0.000 2.097 101 E HA -0.135 4.213 4.350 -0.002 0.000 0.196 101 E C 2.573 179.174 176.600 0.001 0.000 1.000 101 E CA 0.779 57.206 56.400 0.046 0.000 0.804 101 E CB -0.321 29.409 29.700 0.050 0.000 0.740 101 E HN 0.394 nan 8.360 nan 0.000 0.454 102 L N 0.911 122.138 121.223 0.006 0.000 1.994 102 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 102 L C 2.533 179.396 176.870 -0.012 0.000 1.071 102 L CA 1.518 56.345 54.840 -0.021 0.000 0.745 102 L CB -0.371 41.684 42.059 -0.008 0.000 0.892 102 L HN 0.128 nan 8.230 nan 0.000 0.431 103 E N -0.414 119.792 120.200 0.010 0.000 2.023 103 E HA -0.161 4.188 4.350 -0.002 0.000 0.196 103 E C 1.216 177.819 176.600 0.004 0.000 1.003 103 E CA 0.667 57.075 56.400 0.014 0.000 0.809 103 E CB 0.004 29.716 29.700 0.020 0.000 0.755 103 E HN 0.258 nan 8.360 nan 0.000 0.449 119 S N 4.314 120.063 115.700 0.082 0.000 2.533 119 S HA 0.459 4.928 4.470 -0.002 0.000 0.282 119 S C 1.424 176.074 174.600 0.083 0.000 1.304 119 S CA 0.453 58.698 58.200 0.076 0.000 1.063 119 S CB 1.680 64.924 63.200 0.073 0.000 0.881 119 S HN 1.724 nan 8.310 nan 0.000 0.493 120 A N 4.389 127.255 122.820 0.076 0.000 2.019 120 A HA 0.116 4.435 4.320 -0.002 0.000 0.219 120 A C 2.131 179.782 177.584 0.112 0.000 1.164 120 A CA 1.446 53.535 52.037 0.087 0.000 0.644 120 A CB -1.466 17.580 19.000 0.076 0.000 0.805 120 A HN 1.250 nan 8.150 nan 0.000 0.449 121 G N -1.075 107.789 108.800 0.107 0.000 2.586 121 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.215 121 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.215 121 G C 1.077 176.111 174.900 0.224 0.000 1.128 121 G CA 0.705 45.887 45.100 0.137 0.000 0.774 121 G HN 0.374 nan 8.290 nan 0.000 0.543 122 L N -0.481 120.864 121.223 0.203 0.000 2.509 122 L HA 0.403 4.742 4.340 -0.002 0.000 0.222 122 L C 2.077 179.149 176.870 0.337 0.000 1.123 122 L CA 0.716 55.713 54.840 0.260 0.000 0.856 122 L CB 0.287 42.443 42.059 0.161 0.000 0.985 122 L HN 0.304 nan 8.230 nan 0.000 0.456 123 L N -1.929 119.429 121.223 0.225 0.000 2.717 123 L HA 0.130 4.469 4.340 -0.002 0.000 0.239 123 L C 1.616 178.511 176.870 0.041 0.000 1.086 123 L CA 0.820 55.733 54.840 0.121 0.000 0.897 123 L CB 0.165 42.278 42.059 0.090 0.000 1.214 123 L HN 0.193 nan 8.230 nan 0.000 0.508 124 T N -3.313 111.299 114.554 0.097 0.000 3.105 124 T HA 0.047 4.395 4.350 -0.002 0.000 0.253 124 T C 1.438 176.183 174.700 0.075 0.000 1.047 124 T CA 0.395 62.533 62.100 0.064 0.000 0.944 124 T CB -0.560 68.370 68.868 0.103 0.000 1.016 124 T HN 0.503 nan 8.240 nan 0.000 0.544 125 Y N 1.317 121.683 120.300 0.110 0.000 2.395 125 Y HA 0.332 4.882 4.550 -0.001 0.000 0.293 125 Y C -1.226 174.779 175.900 0.176 0.000 1.123 125 Y CA -0.610 57.578 58.100 0.147 0.000 1.227 125 Y CB -1.641 36.951 38.460 0.219 0.000 1.012 125 Y HN 0.145 nan 8.280 nan 0.000 0.552 126 P HA -0.100 nan 4.420 nan 0.000 0.215 126 P C -1.253 176.017 177.300 -0.050 0.000 1.153 126 P CA 2.039 64.968 63.100 -0.285 0.000 0.853 126 P CB -1.125 30.423 31.700 -0.253 0.000 0.788 127 P HA -0.059 nan 4.420 nan 0.000 0.220 127 P C 0.900 178.202 177.300 0.003 0.000 1.148 127 P CA 0.736 63.817 63.100 -0.032 0.000 0.803 127 P CB -0.222 31.463 31.700 -0.026 0.000 0.782 131 A N 0.967 123.664 122.820 -0.204 0.000 1.908 131 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 131 A C 1.560 178.913 177.584 -0.385 0.000 1.181 131 A CA 2.447 54.314 52.037 -0.284 0.000 0.627 131 A CB -0.744 18.153 19.000 -0.172 0.000 0.818 131 A HN 0.501 nan 8.150 nan 0.000 0.445 132 D N 0.101 120.357 120.400 -0.241 0.000 2.103 132 D HA -0.169 4.469 4.640 -0.002 0.000 0.190 132 D C 1.800 177.650 176.300 -0.750 0.000 0.997 132 D CA 1.597 55.413 54.000 -0.307 0.000 0.833 132 D CB -0.487 40.358 40.800 0.075 0.000 0.961 132 D HN 0.527 nan 8.370 nan 0.000 0.447 133 I N 0.476 120.718 120.570 -0.547 0.000 2.113 133 I HA -0.247 3.922 4.170 -0.002 0.000 0.238 133 I C 2.501 178.361 176.117 -0.429 0.000 1.070 133 I CA 0.872 61.884 61.300 -0.479 0.000 1.332 133 I CB -0.286 37.590 38.000 -0.207 0.000 1.044 133 I HN -0.022 nan 8.210 nan 0.000 0.402 134 L N 0.076 121.014 121.223 -0.475 0.000 2.079 134 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 134 L C 2.554 179.147 176.870 -0.462 0.000 1.081 134 L CA 1.246 55.740 54.840 -0.578 0.000 0.752 134 L CB -0.683 40.729 42.059 -1.079 0.000 0.896 134 L HN 0.326 nan 8.230 nan 0.000 0.433 135 L N -1.152 119.713 121.223 -0.598 0.000 2.129 135 L HA -0.255 4.084 4.340 -0.002 0.000 0.212 135 L C 1.721 178.063 176.870 -0.880 0.000 1.087 135 L CA 1.555 55.923 54.840 -0.787 0.000 0.757 135 L CB -0.407 40.930 42.059 -1.203 0.000 0.896 135 L HN 0.315 nan 8.230 nan 0.000 0.434 136 Y N -1.746 118.327 120.300 -0.378 0.000 2.555 136 Y HA 0.178 4.727 4.550 -0.002 0.000 0.259 136 Y C 0.644 176.455 175.900 -0.148 0.000 1.179 136 Y CA -0.622 57.280 58.100 -0.330 0.000 1.230 136 Y CB -0.366 37.700 38.460 -0.658 0.000 1.146 136 Y HN 0.115 nan 8.280 nan 0.000 0.526 137 N N 0.404 119.083 118.700 -0.036 0.000 2.740 137 N HA -0.162 4.577 4.740 -0.002 0.000 0.248 137 N C -0.486 175.061 175.510 0.062 0.000 1.062 137 N CA 1.035 54.103 53.050 0.031 0.000 0.704 137 N CB -1.083 37.436 38.487 0.053 0.000 0.968 137 N HN 0.404 nan 8.380 nan 0.000 0.547 138 T N -3.634 110.946 114.554 0.044 0.000 2.907 138 T HA 0.249 4.598 4.350 -0.002 0.000 0.298 138 T C 0.754 175.498 174.700 0.074 0.000 1.017 138 T CA -0.491 61.666 62.100 0.095 0.000 1.118 138 T CB 1.511 70.448 68.868 0.116 0.000 0.948 138 T HN -0.029 nan 8.240 nan 0.000 0.531 139 D N 1.221 121.681 120.400 0.099 0.000 2.323 139 D HA 0.247 4.886 4.640 -0.002 0.000 0.218 139 D C 0.545 176.888 176.300 0.071 0.000 0.973 139 D CA 0.571 54.624 54.000 0.088 0.000 0.890 139 D CB 0.292 41.163 40.800 0.119 0.000 1.011 139 D HN 0.577 nan 8.370 nan 0.000 0.499 140 I N 0.927 121.534 120.570 0.063 0.000 2.474 140 I HA 0.241 4.409 4.170 -0.002 0.000 0.294 140 I C -0.776 175.361 176.117 0.034 0.000 1.005 140 I CA -0.842 60.476 61.300 0.030 0.000 1.113 140 I CB 2.999 40.981 38.000 -0.028 0.000 1.289 140 I HN -0.393 nan 8.210 nan 0.000 0.436 141 V N 7.350 127.290 119.914 0.042 0.000 2.350 141 V HA 0.290 4.409 4.120 -0.002 0.000 0.285 141 V C -2.155 173.974 176.094 0.057 0.000 1.014 141 V CA -1.517 60.819 62.300 0.059 0.000 0.831 141 V CB 1.552 33.420 31.823 0.075 0.000 1.000 141 V HN 0.553 nan 8.190 nan 0.000 0.433 142 P HA 0.142 nan 4.420 nan 0.000 0.237 142 P C -0.384 176.987 177.300 0.117 0.000 1.788 142 P CA 0.268 63.440 63.100 0.121 0.000 1.061 142 P CB 0.256 32.105 31.700 0.248 0.000 1.967 143 V N -0.405 119.560 119.914 0.084 0.000 3.046 143 V HA 0.928 5.047 4.120 -0.002 0.000 0.316 143 V C 0.484 176.616 176.094 0.064 0.000 1.104 143 V CA -1.006 61.339 62.300 0.075 0.000 1.006 143 V CB 1.596 33.461 31.823 0.070 0.000 1.058 143 V HN 0.289 nan 8.190 nan 0.000 0.440 144 G N -0.094 108.741 108.800 0.058 0.000 2.588 144 G HA2 0.347 4.306 3.960 -0.002 0.000 0.281 144 G HA3 0.347 4.306 3.960 -0.002 0.000 0.281 144 G C 0.350 175.280 174.900 0.050 0.000 1.236 144 G CA -0.305 44.824 45.100 0.049 0.000 0.969 144 G HN 0.822 nan 8.290 nan 0.000 0.504 145 E N -0.018 120.207 120.200 0.041 0.000 2.463 145 E HA -0.113 4.236 4.350 -0.002 0.000 0.201 145 E C 1.644 178.270 176.600 0.042 0.000 1.045 145 E CA 0.913 57.335 56.400 0.037 0.000 0.872 145 E CB 0.171 29.888 29.700 0.029 0.000 0.797 145 E HN 0.586 nan 8.360 nan 0.000 0.538 146 D N -0.486 119.946 120.400 0.054 0.000 2.240 146 D HA -0.104 4.534 4.640 -0.002 0.000 0.206 146 D C 1.330 177.699 176.300 0.114 0.000 0.963 146 D CA 0.351 54.392 54.000 0.068 0.000 0.863 146 D CB -0.244 40.594 40.800 0.064 0.000 0.973 146 D HN 0.051 nan 8.370 nan 0.000 0.501 147 Q N 0.353 120.231 119.800 0.131 0.000 2.320 147 Q HA 0.074 4.413 4.340 -0.002 0.000 0.201 147 Q C 1.729 177.822 176.000 0.155 0.000 0.910 147 Q CA -0.024 55.910 55.803 0.218 0.000 0.946 147 Q CB 0.556 29.380 28.738 0.143 0.000 1.062 147 Q HN 0.389 nan 8.270 nan 0.000 0.503 148 K N 1.228 121.677 120.400 0.082 0.000 2.063 148 K HA -0.216 4.102 4.320 -0.002 0.000 0.208 148 K C 1.750 178.358 176.600 0.013 0.000 1.048 148 K CA 1.389 57.703 56.287 0.044 0.000 0.928 148 K CB 0.194 32.710 32.500 0.027 0.000 0.713 148 K HN 0.231 nan 8.250 nan 0.000 0.442 149 Q N -0.555 119.221 119.800 -0.040 0.000 2.224 149 Q HA -0.166 4.173 4.340 -0.002 0.000 0.203 149 Q C 1.790 177.693 176.000 -0.160 0.000 0.970 149 Q CA 1.165 56.894 55.803 -0.124 0.000 0.865 149 Q CB 0.059 28.677 28.738 -0.201 0.000 0.922 149 Q HN 0.482 nan 8.270 nan 0.000 0.445 150 H N -0.191 118.880 119.070 0.002 0.000 2.428 150 H HA -0.064 4.491 4.556 -0.002 0.000 0.296 150 H C 1.995 177.312 175.328 -0.017 0.000 1.062 150 H CA 1.125 57.167 56.048 -0.010 0.000 1.350 150 H CB 0.371 30.143 29.762 0.016 0.000 1.403 150 H HN 0.315 nan 8.280 nan 0.000 0.533 151 I N 0.690 121.320 120.570 0.100 0.000 2.233 151 I HA -0.147 4.022 4.170 -0.002 0.000 0.243 151 I C 2.341 178.467 176.117 0.014 0.000 1.093 151 I CA 0.670 61.999 61.300 0.049 0.000 1.380 151 I CB -1.028 37.000 38.000 0.047 0.000 1.067 151 I HN 0.188 nan 8.210 nan 0.000 0.413 152 E N 0.872 121.076 120.200 0.006 0.000 2.130 152 E HA -0.265 4.084 4.350 -0.002 0.000 0.196 152 E C 2.206 178.797 176.600 -0.015 0.000 0.998 152 E CA 1.423 57.820 56.400 -0.006 0.000 0.806 152 E CB -0.075 29.616 29.700 -0.015 0.000 0.738 152 E HN 0.295 nan 8.360 nan 0.000 0.459 153 L N 0.335 121.544 121.223 -0.022 0.000 2.179 153 L HA -0.082 4.257 4.340 -0.002 0.000 0.208 153 L C 2.526 179.370 176.870 -0.044 0.000 1.096 153 L CA 2.114 56.934 54.840 -0.034 0.000 0.779 153 L CB -0.541 41.492 42.059 -0.044 0.000 0.922 153 L HN 0.092 nan 8.230 nan 0.000 0.443 154 T N -2.820 111.708 114.554 -0.043 0.000 3.023 154 T HA -0.090 4.259 4.350 -0.002 0.000 0.266 154 T C 2.008 176.652 174.700 -0.093 0.000 1.093 154 T CA 0.711 62.756 62.100 -0.090 0.000 1.129 154 T CB -0.234 68.569 68.868 -0.108 0.000 0.899 154 T HN 0.373 nan 8.240 nan 0.000 0.491 155 R N 0.701 121.172 120.500 -0.049 0.000 2.090 155 R HA 0.006 4.344 4.340 -0.002 0.000 0.228 155 R C 2.039 178.332 176.300 -0.012 0.000 1.110 155 R CA 1.591 57.675 56.100 -0.027 0.000 0.973 155 R CB -0.133 30.162 30.300 -0.007 0.000 0.869 155 R HN 0.451 nan 8.270 nan 0.000 0.440 156 D N 0.671 121.060 120.400 -0.017 0.000 2.120 156 D HA -0.086 4.553 4.640 -0.002 0.000 0.202 156 D C 2.022 178.317 176.300 -0.008 0.000 0.972 156 D CA 0.822 54.817 54.000 -0.008 0.000 0.837 156 D CB -0.136 40.655 40.800 -0.015 0.000 0.989 156 D HN 0.121 nan 8.370 nan 0.000 0.469 157 L N 0.826 122.026 121.223 -0.038 0.000 2.012 157 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 157 L C 2.493 179.402 176.870 0.065 0.000 1.073 157 L CA 1.333 56.155 54.840 -0.029 0.000 0.748 157 L CB -0.413 41.592 42.059 -0.090 0.000 0.891 157 L HN -0.001 nan 8.230 nan 0.000 0.431 158 A N -0.459 122.368 122.820 0.012 0.000 1.873 158 A HA -0.234 4.084 4.320 -0.002 0.000 0.215 158 A C 2.125 179.861 177.584 0.253 0.000 1.186 158 A CA 1.615 53.745 52.037 0.155 0.000 0.616 158 A CB -0.469 18.511 19.000 -0.033 0.000 0.823 158 A HN 0.388 nan 8.150 nan 0.000 0.442 159 E N -0.532 119.744 120.200 0.127 0.000 2.033 159 E HA -0.275 4.073 4.350 -0.002 0.000 0.199 159 E C 2.272 178.942 176.600 0.116 0.000 1.011 159 E CA 1.913 58.377 56.400 0.105 0.000 0.815 159 E CB -0.162 29.571 29.700 0.055 0.000 0.755 159 E HN 0.648 nan 8.360 nan 0.000 0.451 160 R N -0.295 120.263 120.500 0.097 0.000 2.120 160 R HA -0.159 4.180 4.340 -0.002 0.000 0.234 160 R C 2.155 178.517 176.300 0.104 0.000 1.123 160 R CA 1.489 57.626 56.100 0.062 0.000 0.975 160 R CB -0.468 29.837 30.300 0.009 0.000 0.866 160 R HN 0.262 nan 8.270 nan 0.000 0.446 161 F N 1.377 121.376 119.950 0.082 0.000 2.128 161 F HA -0.040 4.486 4.527 -0.002 0.000 0.295 161 F C 1.659 177.522 175.800 0.105 0.000 1.100 161 F CA 1.234 59.329 58.000 0.158 0.000 1.260 161 F CB -0.139 39.049 39.000 0.314 0.000 1.009 161 F HN 0.066 nan 8.300 nan 0.000 0.476 162 N N 0.822 119.775 118.700 0.421 0.000 2.289 162 N HA -0.152 4.587 4.740 -0.002 0.000 0.184 162 N C 1.529 177.084 175.510 0.075 0.000 1.016 162 N CA 1.127 54.320 53.050 0.239 0.000 0.872 162 N CB -0.227 38.379 38.487 0.199 0.000 0.973 162 N HN 0.419 nan 8.380 nan 0.000 0.433 163 K N 0.004 120.419 120.400 0.025 0.000 2.186 163 K HA 0.077 4.396 4.320 -0.002 0.000 0.202 163 K C 1.925 178.446 176.600 -0.133 0.000 1.052 163 K CA 0.203 56.467 56.287 -0.039 0.000 0.965 163 K CB 0.277 32.759 32.500 -0.029 0.000 0.746 163 K HN 0.067 nan 8.250 nan 0.000 0.457 164 R N 0.066 120.414 120.500 -0.253 0.000 2.080 164 R HA -0.028 4.311 4.340 -0.002 0.000 0.222 164 R C 1.215 177.162 176.300 -0.589 0.000 1.107 164 R CA 1.375 57.173 56.100 -0.503 0.000 0.980 164 R CB 0.154 29.982 30.300 -0.786 0.000 0.879 164 R HN 0.254 nan 8.270 nan 0.000 0.439 165 Y N -1.171 118.943 120.300 -0.311 0.000 2.430 165 Y HA 0.294 4.843 4.550 -0.002 0.000 0.248 165 Y C 0.904 176.710 175.900 -0.157 0.000 1.108 165 Y CA 0.160 58.072 58.100 -0.314 0.000 1.264 165 Y CB 1.311 39.399 38.460 -0.621 0.000 1.172 165 Y HN 0.296 nan 8.280 nan 0.000 0.520 166 G N 0.845 109.656 108.800 0.017 0.000 2.479 166 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.686 166 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.686 166 G C -1.328 173.609 174.900 0.061 0.000 1.295 166 G CA -1.240 43.877 45.100 0.030 0.000 0.922 166 G HN 0.000 nan 8.290 nan 0.000 0.582 167 E N -0.406 119.815 120.200 0.036 0.000 2.271 167 E HA 0.346 4.695 4.350 -0.002 0.000 0.255 167 E C 1.096 177.691 176.600 -0.009 0.000 1.177 167 E CA 0.091 56.510 56.400 0.032 0.000 0.946 167 E CB 0.803 30.517 29.700 0.023 0.000 1.009 167 E HN 0.623 nan 8.360 nan 0.000 0.451 168 L N 4.898 126.083 121.223 -0.064 0.000 2.624 168 L HA 0.379 4.718 4.340 -0.002 0.000 0.222 168 L C -0.537 176.179 176.870 -0.258 0.000 1.046 168 L CA 0.570 55.257 54.840 -0.255 0.000 0.872 168 L CB 0.362 42.118 42.059 -0.505 0.000 1.190 168 L HN 0.267 nan 8.230 nan 0.000 0.487 169 F N 0.332 120.260 119.950 -0.036 0.000 2.422 169 F HA 0.509 5.035 4.527 -0.002 0.000 0.333 169 F C 0.619 176.393 175.800 -0.042 0.000 1.095 169 F CA -1.137 56.809 58.000 -0.090 0.000 1.038 169 F CB 1.136 40.057 39.000 -0.132 0.000 1.156 169 F HN -0.303 nan 8.300 nan 0.000 0.483 170 T N 4.408 119.069 114.554 0.179 0.000 2.817 170 T HA 0.397 4.746 4.350 -0.002 0.000 0.293 170 T C -0.064 174.676 174.700 0.066 0.000 0.964 170 T CA -0.264 61.893 62.100 0.096 0.000 1.085 170 T CB 0.408 69.319 68.868 0.071 0.000 0.921 170 T HN 0.072 nan 8.240 nan 0.000 0.502 171 I N 6.794 127.399 120.570 0.058 0.000 2.416 171 I HA 0.306 4.475 4.170 -0.002 0.000 0.288 171 I C -1.745 174.387 176.117 0.025 0.000 1.051 171 I CA -2.865 58.455 61.300 0.033 0.000 1.375 171 I CB 0.322 38.346 38.000 0.039 0.000 1.407 171 I HN 0.408 nan 8.210 nan 0.000 0.516 172 P HA 0.415 nan 4.420 nan 0.000 0.296 172 P C -0.790 176.524 177.300 0.023 0.000 1.310 172 P CA -0.729 62.381 63.100 0.017 0.000 0.900 172 P CB 1.974 33.674 31.700 -0.001 0.000 1.111 173 E N 0.425 120.645 120.200 0.034 0.000 2.221 173 E HA 0.582 4.931 4.350 -0.002 0.000 0.268 173 E C -0.804 175.818 176.600 0.036 0.000 0.933 173 E CA -1.066 55.355 56.400 0.034 0.000 0.809 173 E CB 2.383 32.107 29.700 0.039 0.000 1.190 173 E HN 0.491 nan 8.360 nan 0.000 0.406 174 A N 3.639 126.481 122.820 0.036 0.000 2.289 174 A HA 0.531 4.850 4.320 -0.002 0.000 0.298 174 A C -0.140 177.467 177.584 0.038 0.000 1.208 174 A CA -0.250 51.812 52.037 0.041 0.000 0.845 174 A CB 0.306 19.332 19.000 0.044 0.000 1.125 174 A HN 0.659 nan 8.150 nan 0.000 0.517 175 R N 2.028 122.552 120.500 0.039 0.000 2.687 175 R HA 0.457 4.796 4.340 -0.002 0.000 0.265 175 R C -2.332 173.991 176.300 0.039 0.000 1.048 175 R CA -0.774 55.347 56.100 0.034 0.000 0.884 175 R CB 0.842 31.161 30.300 0.031 0.000 1.258 175 R HN 0.486 nan 8.270 nan 0.000 0.469 176 I N 3.272 123.862 120.570 0.034 0.000 2.502 176 I HA 0.316 4.485 4.170 -0.002 0.000 0.276 176 I C -2.196 173.924 176.117 0.004 0.000 1.057 176 I CA -2.384 58.939 61.300 0.038 0.000 1.163 176 I CB 1.721 39.734 38.000 0.022 0.000 1.288 176 I HN 0.381 nan 8.210 nan 0.000 0.479 177 P HA -0.057 nan 4.420 nan 0.000 0.260 177 P C -0.128 177.159 177.300 -0.022 0.000 1.185 177 P CA 0.230 63.330 63.100 0.000 0.000 0.763 177 P CB 0.257 31.935 31.700 -0.036 0.000 0.776 178 K N -0.188 120.207 120.400 -0.008 0.000 3.353 178 K HA -0.117 4.202 4.320 -0.002 0.000 0.272 178 K C -0.086 176.469 176.600 -0.077 0.000 1.071 178 K CA 0.200 56.466 56.287 -0.036 0.000 0.789 178 K CB -1.856 30.617 32.500 -0.044 0.000 1.325 178 K HN 0.332 nan 8.250 nan 0.000 0.464 179 V N 0.639 120.521 119.914 -0.053 0.000 2.694 179 V HA 0.209 4.328 4.120 -0.002 0.000 0.306 179 V C 1.445 177.500 176.094 -0.065 0.000 1.054 179 V CA 1.056 63.319 62.300 -0.061 0.000 1.161 179 V CB 0.972 32.778 31.823 -0.029 0.000 0.916 179 V HN 0.542 nan 8.190 nan 0.000 0.490 180 G N 4.319 113.069 108.800 -0.083 0.000 2.522 180 G HA2 0.651 4.610 3.960 -0.002 0.000 0.304 180 G HA3 0.651 4.610 3.960 -0.002 0.000 0.304 180 G C -0.116 174.764 174.900 -0.033 0.000 1.210 180 G CA -0.255 44.803 45.100 -0.070 0.000 0.960 180 G HN 1.270 nan 8.290 nan 0.000 0.497 181 A N -0.120 122.692 122.820 -0.013 0.000 2.425 181 A HA 0.463 4.782 4.320 -0.002 0.000 0.242 181 A C 0.796 178.392 177.584 0.020 0.000 1.077 181 A CA -0.211 51.834 52.037 0.015 0.000 0.781 181 A CB 0.191 19.214 19.000 0.038 0.000 1.020 181 A HN 0.638 nan 8.150 nan 0.000 0.494 182 R N 1.671 122.190 120.500 0.032 0.000 2.248 182 R HA 0.297 4.636 4.340 -0.002 0.000 0.328 182 R C -0.197 176.127 176.300 0.040 0.000 1.067 182 R CA -0.315 55.804 56.100 0.031 0.000 0.924 182 R CB 0.014 30.332 30.300 0.031 0.000 1.013 182 R HN 0.625 nan 8.270 nan 0.000 0.454 186 L N 2.168 123.394 121.223 0.005 0.000 2.554 186 L HA 0.202 4.541 4.340 -0.002 0.000 0.226 186 L C 2.082 178.936 176.870 -0.027 0.000 1.137 186 L CA 0.760 55.587 54.840 -0.021 0.000 0.863 186 L CB -0.034 42.002 42.059 -0.039 0.000 0.985 186 L HN 0.765 nan 8.230 nan 0.000 0.451 187 V N -4.864 115.041 119.914 -0.015 0.000 3.570 187 V HA 0.253 4.372 4.120 -0.002 0.000 0.257 187 V C 0.047 176.135 176.094 -0.010 0.000 1.272 187 V CA 0.231 62.522 62.300 -0.016 0.000 1.079 187 V CB 0.659 32.473 31.823 -0.015 0.000 0.829 187 V HN 0.156 nan 8.190 nan 0.000 0.454 188 D N 0.867 121.265 120.400 -0.004 0.000 2.346 188 D HA 0.439 5.078 4.640 -0.002 0.000 0.255 188 D C -2.326 173.971 176.300 -0.006 0.000 1.276 188 D CA -1.766 52.232 54.000 -0.004 0.000 0.941 188 D CB 2.011 42.814 40.800 0.004 0.000 1.199 188 D HN 0.181 nan 8.370 nan 0.000 0.537 189 P HA -0.074 nan 4.420 nan 0.000 0.231 189 P C 1.218 178.507 177.300 -0.018 0.000 1.158 189 P CA 0.975 64.061 63.100 -0.024 0.000 0.763 189 P CB 0.143 31.816 31.700 -0.044 0.000 0.805 190 T N -4.761 109.787 114.554 -0.011 0.000 3.031 190 T HA 0.107 4.456 4.350 -0.002 0.000 0.254 190 T C 0.898 175.600 174.700 0.003 0.000 1.060 190 T CA 0.254 62.350 62.100 -0.006 0.000 1.135 190 T CB -0.230 68.634 68.868 -0.006 0.000 0.896 190 T HN -0.063 nan 8.240 nan 0.000 0.472 191 K N 1.503 121.907 120.400 0.006 0.000 2.118 191 K HA 0.375 4.694 4.320 -0.002 0.000 0.264 191 K C 0.208 176.818 176.600 0.017 0.000 1.000 191 K CA -0.759 55.536 56.287 0.012 0.000 0.929 191 K CB 1.020 33.529 32.500 0.016 0.000 1.021 191 K HN 0.133 nan 8.250 nan 0.000 0.463 195 K N 1.769 121.920 120.400 -0.416 0.000 2.147 195 K HA -0.020 4.299 4.320 -0.002 0.000 0.205 195 K C 1.068 177.334 176.600 -0.557 0.000 1.049 195 K CA 2.110 57.930 56.287 -0.779 0.000 0.936 195 K CB -0.418 31.832 32.500 -0.417 0.000 0.722 195 K HN 0.378 nan 8.250 nan 0.000 0.446 196 S N 1.338 116.878 115.700 -0.268 0.000 2.727 196 S HA -0.035 4.434 4.470 -0.002 0.000 0.226 196 S C 0.146 174.701 174.600 -0.075 0.000 0.963 196 S CA 0.021 58.140 58.200 -0.136 0.000 0.950 196 S CB -0.415 62.735 63.200 -0.083 0.000 0.779 196 S HN 0.351 nan 8.310 nan 0.000 0.532 197 D N 1.828 122.181 120.400 -0.078 0.000 2.345 197 D HA 0.145 4.784 4.640 -0.002 0.000 0.247 197 D C -1.796 174.584 176.300 0.132 0.000 1.108 197 D CA -1.710 52.329 54.000 0.064 0.000 0.894 197 D CB 1.501 42.402 40.800 0.170 0.000 1.203 197 D HN -0.031 nan 8.370 nan 0.000 0.430 198 P HA 0.022 nan 4.420 nan 0.000 0.221 198 P C 0.018 177.370 177.300 0.086 0.000 1.155 198 P CA 0.419 63.565 63.100 0.077 0.000 0.812 198 P CB 0.271 31.997 31.700 0.043 0.000 0.801 199 N N 0.756 119.505 118.700 0.082 0.000 2.401 199 N HA 0.057 4.796 4.740 -0.002 0.000 0.255 199 N C -1.492 174.035 175.510 0.029 0.000 1.110 199 N CA -1.557 51.517 53.050 0.041 0.000 0.949 199 N CB 0.990 39.484 38.487 0.013 0.000 1.110 199 N HN -0.007 nan 8.380 nan 0.000 0.490 200 P HA -0.128 nan 4.420 nan 0.000 0.228 200 P C 0.240 177.150 177.300 -0.649 0.000 1.151 200 P CA 1.070 63.954 63.100 -0.361 0.000 0.770 200 P CB 0.277 31.874 31.700 -0.172 0.000 0.786 201 K N -0.432 119.778 120.400 -0.316 0.000 2.459 201 K HA 0.179 4.498 4.320 -0.002 0.000 0.193 201 K C 1.901 178.373 176.600 -0.213 0.000 1.030 201 K CA 0.582 56.717 56.287 -0.253 0.000 1.026 201 K CB -0.024 32.394 32.500 -0.136 0.000 0.809 201 K HN 0.062 nan 8.250 nan 0.000 0.504 202 A N 1.064 123.781 122.820 -0.171 0.000 2.072 202 A HA -0.028 4.291 4.320 -0.002 0.000 0.216 202 A C 0.712 178.325 177.584 0.049 0.000 1.156 202 A CA 0.538 52.566 52.037 -0.016 0.000 0.701 202 A CB -0.204 18.847 19.000 0.084 0.000 0.816 202 A HN 0.341 nan 8.150 nan 0.000 0.458 203 Y N -3.473 116.814 120.300 -0.020 0.000 2.630 203 Y HA 0.804 5.353 4.550 -0.001 0.000 0.337 203 Y C -0.747 175.135 175.900 -0.030 0.000 1.051 203 Y CA -2.062 56.025 58.100 -0.022 0.000 1.121 203 Y CB 0.975 39.424 38.460 -0.018 0.000 1.299 203 Y HN -0.116 nan 8.280 nan 0.000 0.498 204 I N 1.721 122.365 120.570 0.123 0.000 2.436 204 I HA 0.292 4.461 4.170 -0.002 0.000 0.289 204 I C -0.241 175.942 176.117 0.111 0.000 1.010 204 I CA -0.491 60.830 61.300 0.034 0.000 1.098 204 I CB 2.233 40.218 38.000 -0.024 0.000 1.266 204 I HN 0.803 nan 8.210 nan 0.000 0.434 205 T N 5.657 120.270 114.554 0.097 0.000 2.849 205 T HA 0.306 4.655 4.350 -0.002 0.000 0.284 205 T C 1.258 175.935 174.700 -0.038 0.000 1.004 205 T CA -0.279 61.860 62.100 0.065 0.000 1.021 205 T CB 0.849 69.763 68.868 0.077 0.000 1.013 205 T HN 0.425 nan 8.240 nan 0.000 0.527 206 L N 1.579 122.749 121.223 -0.088 0.000 2.554 206 L HA 0.215 4.554 4.340 -0.002 0.000 0.226 206 L C 1.308 178.065 176.870 -0.189 0.000 1.137 206 L CA 0.782 55.525 54.840 -0.162 0.000 0.863 206 L CB -0.067 41.876 42.059 -0.193 0.000 0.985 206 L HN 0.495 nan 8.230 nan 0.000 0.451 207 L N -1.355 119.762 121.223 -0.176 0.000 2.857 207 L HA 0.202 4.541 4.340 -0.002 0.000 0.249 207 L C -0.242 176.577 176.870 -0.086 0.000 1.172 207 L CA -0.321 54.405 54.840 -0.190 0.000 0.980 207 L CB 0.235 42.114 42.059 -0.301 0.000 1.299 207 L HN -0.004 nan 8.230 nan 0.000 0.535 208 D N 2.114 122.472 120.400 -0.069 0.000 2.425 208 D HA 0.053 4.692 4.640 -0.002 0.000 0.247 208 D C -0.024 176.250 176.300 -0.043 0.000 1.147 208 D CA 0.118 54.088 54.000 -0.049 0.000 0.879 208 D CB 0.950 41.717 40.800 -0.055 0.000 1.179 208 D HN 0.176 nan 8.370 nan 0.000 0.456 209 D N 0.816 121.197 120.400 -0.031 0.000 2.357 209 D HA 0.101 4.740 4.640 -0.002 0.000 0.242 209 D C 0.934 177.212 176.300 -0.037 0.000 1.153 209 D CA -0.563 53.421 54.000 -0.026 0.000 0.918 209 D CB 0.699 41.488 40.800 -0.018 0.000 1.181 209 D HN 0.244 nan 8.370 nan 0.000 0.435 210 A N 1.538 124.337 122.820 -0.035 0.000 1.948 210 A HA -0.305 4.014 4.320 -0.002 0.000 0.220 210 A C 2.020 179.577 177.584 -0.044 0.000 1.177 210 A CA 2.547 54.559 52.037 -0.042 0.000 0.636 210 A CB -0.786 18.193 19.000 -0.035 0.000 0.815 210 A HN 0.745 nan 8.150 nan 0.000 0.449 211 K N -1.113 119.264 120.400 -0.038 0.000 2.097 211 K HA -0.092 4.227 4.320 -0.002 0.000 0.205 211 K C 1.877 178.449 176.600 -0.046 0.000 1.050 211 K CA 2.015 58.279 56.287 -0.038 0.000 0.938 211 K CB -0.422 32.060 32.500 -0.030 0.000 0.718 211 K HN 0.350 nan 8.250 nan 0.000 0.442 212 T N 1.216 115.740 114.554 -0.049 0.000 2.851 212 T HA 0.042 4.391 4.350 -0.002 0.000 0.262 212 T C 1.716 176.372 174.700 -0.074 0.000 1.043 212 T CA 1.290 63.353 62.100 -0.061 0.000 1.140 212 T CB -0.176 68.656 68.868 -0.060 0.000 0.872 212 T HN 0.181 nan 8.240 nan 0.000 0.446 213 I N 1.208 121.735 120.570 -0.072 0.000 2.185 213 I HA -0.272 3.897 4.170 -0.002 0.000 0.246 213 I C 2.604 178.671 176.117 -0.083 0.000 1.088 213 I CA 1.689 62.941 61.300 -0.081 0.000 1.347 213 I CB -0.416 37.536 38.000 -0.080 0.000 1.041 213 I HN 0.337 nan 8.210 nan 0.000 0.415 214 E N 1.097 121.254 120.200 -0.072 0.000 2.112 214 E HA -0.152 4.197 4.350 -0.002 0.000 0.190 214 E C 2.187 178.749 176.600 -0.063 0.000 0.979 214 E CA 0.705 57.064 56.400 -0.069 0.000 0.814 214 E CB 0.227 29.893 29.700 -0.056 0.000 0.762 214 E HN 0.298 nan 8.360 nan 0.000 0.460 215 K N 0.600 120.964 120.400 -0.060 0.000 2.097 215 K HA -0.123 4.196 4.320 -0.002 0.000 0.205 215 K C 2.040 178.601 176.600 -0.065 0.000 1.050 215 K CA 1.040 57.294 56.287 -0.056 0.000 0.938 215 K CB -0.072 32.396 32.500 -0.053 0.000 0.718 215 K HN 0.090 nan 8.250 nan 0.000 0.442 216 K N 0.628 120.979 120.400 -0.081 0.000 2.103 216 K HA 0.057 4.376 4.320 -0.002 0.000 0.204 216 K C 2.133 178.684 176.600 -0.082 0.000 1.052 216 K CA 0.696 56.928 56.287 -0.092 0.000 0.945 216 K CB 0.040 32.469 32.500 -0.118 0.000 0.722 216 K HN 0.051 nan 8.250 nan 0.000 0.443 217 I N 1.340 121.859 120.570 -0.085 0.000 2.546 217 I HA -0.198 3.971 4.170 -0.002 0.000 0.255 217 I C 1.877 177.951 176.117 -0.073 0.000 1.163 217 I CA 1.171 62.416 61.300 -0.092 0.000 1.457 217 I CB -0.348 37.579 38.000 -0.122 0.000 1.092 217 I HN 0.170 nan 8.210 nan 0.000 0.434 218 K N 0.834 121.198 120.400 -0.059 0.000 2.116 218 K HA 0.010 4.329 4.320 -0.002 0.000 0.203 218 K C 1.234 177.818 176.600 -0.026 0.000 1.052 218 K CA 0.515 56.781 56.287 -0.035 0.000 0.952 218 K CB 0.103 32.584 32.500 -0.030 0.000 0.729 218 K HN 0.300 nan 8.250 nan 0.000 0.446 225 E N 1.534 121.774 120.200 0.067 0.000 2.158 225 E HA 0.056 4.405 4.350 -0.002 0.000 0.191 225 E C 1.623 178.177 176.600 -0.076 0.000 0.982 225 E CA 1.124 57.533 56.400 0.016 0.000 0.823 225 E CB -0.086 29.643 29.700 0.048 0.000 0.766 225 E HN 0.642 nan 8.360 nan 0.000 0.468 226 G N 1.274 109.947 108.800 -0.211 0.000 2.179 226 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.260 226 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.260 226 G C 0.485 175.057 174.900 -0.546 0.000 0.977 226 G CA 0.937 45.691 45.100 -0.576 0.000 0.641 226 G HN 0.454 nan 8.290 nan 0.000 0.533 227 T N -1.123 113.297 114.554 -0.224 0.000 2.807 227 T HA 0.699 5.048 4.350 -0.002 0.000 0.279 227 T C 0.150 174.864 174.700 0.024 0.000 0.993 227 T CA -0.883 61.163 62.100 -0.090 0.000 0.970 227 T CB 1.507 70.349 68.868 -0.044 0.000 0.950 227 T HN 0.501 nan 8.240 nan 0.000 0.441 228 I N 4.532 125.085 120.570 -0.028 0.000 2.243 228 I HA 0.324 4.493 4.170 -0.002 0.000 0.289 228 I C 0.500 176.570 176.117 -0.079 0.000 1.140 228 I CA -0.574 60.665 61.300 -0.103 0.000 1.289 228 I CB -0.311 37.492 38.000 -0.328 0.000 1.498 228 I HN 0.494 nan 8.210 nan 0.000 0.561 229 R N 2.638 123.120 120.500 -0.030 0.000 2.854 229 R HA 0.521 4.859 4.340 -0.002 0.000 0.271 229 R C -0.867 175.452 176.300 0.032 0.000 0.996 229 R CA -0.884 55.223 56.100 0.013 0.000 0.961 229 R CB 1.653 31.968 30.300 0.024 0.000 1.182 229 R HN 0.119 nan 8.270 nan 0.000 0.479 238 I N 2.887 123.336 120.570 -0.203 0.000 2.179 238 I HA -0.077 4.092 4.170 -0.002 0.000 0.242 238 I C 2.772 178.808 176.117 -0.135 0.000 1.088 238 I CA 1.967 63.139 61.300 -0.213 0.000 1.357 238 I CB -1.091 36.751 38.000 -0.262 0.000 1.051 238 I HN 0.201 nan 8.210 nan 0.000 0.409 239 S N 0.934 116.490 115.700 -0.240 0.000 2.400 239 S HA -0.214 4.255 4.470 -0.002 0.000 0.232 239 S C 1.772 176.292 174.600 -0.133 0.000 1.025 239 S CA 1.636 59.583 58.200 -0.421 0.000 0.993 239 S CB -0.409 62.275 63.200 -0.859 0.000 0.808 239 S HN 0.489 nan 8.310 nan 0.000 0.478 240 N N 1.178 119.838 118.700 -0.067 0.000 2.148 240 N HA 0.021 4.760 4.740 -0.002 0.000 0.186 240 N C 1.506 177.067 175.510 0.086 0.000 1.031 240 N CA 0.700 53.765 53.050 0.025 0.000 0.848 240 N CB -0.462 38.023 38.487 -0.003 0.000 1.005 240 N HN 0.087 nan 8.380 nan 0.000 0.427 241 L N 0.945 122.218 121.223 0.084 0.000 2.129 241 L HA -0.058 4.281 4.340 -0.002 0.000 0.212 241 L C 2.085 179.137 176.870 0.304 0.000 1.087 241 L CA 1.176 56.110 54.840 0.156 0.000 0.757 241 L CB -1.003 41.183 42.059 0.213 0.000 0.896 241 L HN 0.350 nan 8.230 nan 0.000 0.434 242 L N -1.167 120.247 121.223 0.320 0.000 2.156 242 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 242 L C 2.168 179.227 176.870 0.315 0.000 1.095 242 L CA 0.667 55.736 54.840 0.382 0.000 0.770 242 L CB -0.309 41.927 42.059 0.295 0.000 0.914 242 L HN 0.345 nan 8.230 nan 0.000 0.439 243 N N 0.173 119.033 118.700 0.267 0.000 2.216 243 N HA -0.084 4.655 4.740 -0.002 0.000 0.183 243 N C 1.830 177.438 175.510 0.164 0.000 1.017 243 N CA 1.138 54.313 53.050 0.209 0.000 0.861 243 N CB 0.009 38.611 38.487 0.192 0.000 0.986 243 N HN 0.299 nan 8.380 nan 0.000 0.428 244 I N -0.429 120.235 120.570 0.157 0.000 2.202 244 I HA -0.271 3.898 4.170 -0.002 0.000 0.242 244 I C 2.050 178.257 176.117 0.151 0.000 1.091 244 I CA 0.842 62.210 61.300 0.113 0.000 1.368 244 I CB -0.376 37.659 38.000 0.058 0.000 1.058 244 I HN 0.045 nan 8.210 nan 0.000 0.410 245 Y N 1.846 122.177 120.300 0.052 0.000 2.114 245 Y HA -0.344 4.205 4.550 -0.001 0.000 0.282 245 Y C 3.020 178.966 175.900 0.076 0.000 1.165 245 Y CA 1.495 59.621 58.100 0.043 0.000 1.148 245 Y CB -0.706 37.802 38.460 0.081 0.000 0.972 245 Y HN 0.283 nan 8.280 nan 0.000 0.504 246 S N -1.094 114.797 115.700 0.318 0.000 2.335 246 S HA -0.177 4.292 4.470 -0.002 0.000 0.216 246 S C 2.119 176.800 174.600 0.135 0.000 1.032 246 S CA 2.303 60.612 58.200 0.181 0.000 1.000 246 S CB -1.306 61.960 63.200 0.110 0.000 0.928 246 S HN 0.587 nan 8.310 nan 0.000 0.434 247 T N 1.340 115.958 114.554 0.107 0.000 2.822 247 T HA -0.010 4.339 4.350 -0.002 0.000 0.270 247 T C 1.871 176.617 174.700 0.078 0.000 1.064 247 T CA 1.457 63.597 62.100 0.067 0.000 1.131 247 T CB -0.620 68.277 68.868 0.048 0.000 0.858 247 T HN 0.364 nan 8.240 nan 0.000 0.483 248 L N 1.055 122.343 121.223 0.109 0.000 2.168 248 L HA 0.045 4.384 4.340 -0.002 0.000 0.203 248 L C 3.018 179.951 176.870 0.106 0.000 1.078 248 L CA 1.448 56.349 54.840 0.101 0.000 0.780 248 L CB -0.435 41.666 42.059 0.069 0.000 0.939 248 L HN 0.469 nan 8.230 nan 0.000 0.451 249 S N -1.100 114.694 115.700 0.156 0.000 2.456 249 S HA 0.125 4.594 4.470 -0.002 0.000 0.224 249 S C 1.399 176.067 174.600 0.114 0.000 1.035 249 S CA 0.483 58.779 58.200 0.160 0.000 0.940 249 S CB 0.450 63.822 63.200 0.286 0.000 0.799 249 S HN 0.448 nan 8.310 nan 0.000 0.508 250 G N 1.778 110.640 108.800 0.103 0.000 2.255 250 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.239 250 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.239 250 G C -0.467 174.464 174.900 0.052 0.000 1.083 250 G CA -0.128 45.011 45.100 0.064 0.000 0.826 250 G HN 0.684 nan 8.290 nan 0.000 0.493 251 Q N -0.179 119.656 119.800 0.058 0.000 2.387 251 Q HA 0.733 5.072 4.340 -0.002 0.000 0.273 251 Q C 0.381 176.389 176.000 0.014 0.000 1.089 251 Q CA -0.456 55.364 55.803 0.029 0.000 0.824 251 Q CB 1.828 30.578 28.738 0.020 0.000 1.367 251 Q HN 0.796 nan 8.270 nan 0.000 0.443 252 S N 0.432 116.131 115.700 -0.002 0.000 2.585 252 S HA 0.184 4.653 4.470 -0.002 0.000 0.273 252 S C 0.808 175.399 174.600 -0.015 0.000 1.339 252 S CA -0.443 57.749 58.200 -0.015 0.000 1.028 252 S CB 0.343 63.530 63.200 -0.021 0.000 0.906 252 S HN 0.659 nan 8.310 nan 0.000 0.528 253 I N 1.692 122.246 120.570 -0.027 0.000 2.233 253 I HA -0.103 4.066 4.170 -0.002 0.000 0.243 253 I C 2.346 178.462 176.117 -0.002 0.000 1.093 253 I CA 1.193 62.489 61.300 -0.008 0.000 1.380 253 I CB -0.532 37.443 38.000 -0.041 0.000 1.067 253 I HN 0.689 nan 8.210 nan 0.000 0.413 254 E N 0.853 121.041 120.200 -0.020 0.000 2.169 254 E HA -0.330 4.019 4.350 -0.002 0.000 0.202 254 E C 1.883 178.480 176.600 -0.006 0.000 1.016 254 E CA 1.875 58.269 56.400 -0.011 0.000 0.817 254 E CB -0.454 29.234 29.700 -0.020 0.000 0.736 254 E HN 0.642 nan 8.360 nan 0.000 0.462 255 E N 0.414 120.607 120.200 -0.011 0.000 2.122 255 E HA -0.092 4.257 4.350 -0.002 0.000 0.190 255 E C 2.011 178.602 176.600 -0.014 0.000 0.977 255 E CA 0.410 56.801 56.400 -0.016 0.000 0.820 255 E CB -0.085 29.604 29.700 -0.019 0.000 0.770 255 E HN 0.298 nan 8.360 nan 0.000 0.462 256 L N 0.883 122.106 121.223 -0.001 0.000 2.044 256 L HA -0.115 4.224 4.340 -0.002 0.000 0.205 256 L C 2.434 179.381 176.870 0.129 0.000 1.075 256 L CA 1.372 56.236 54.840 0.042 0.000 0.747 256 L CB -0.301 41.763 42.059 0.008 0.000 0.903 256 L HN 0.198 nan 8.230 nan 0.000 0.435 257 E N -0.189 120.049 120.200 0.063 0.000 2.097 257 E HA -0.306 4.043 4.350 -0.002 0.000 0.196 257 E C 2.192 178.818 176.600 0.043 0.000 1.000 257 E CA 1.196 57.625 56.400 0.047 0.000 0.804 257 E CB -0.183 29.534 29.700 0.028 0.000 0.740 257 E HN 0.321 nan 8.360 nan 0.000 0.454 258 R N 1.051 121.561 120.500 0.018 0.000 2.105 258 R HA -0.222 4.117 4.340 -0.002 0.000 0.239 258 R C 2.461 178.746 176.300 -0.025 0.000 1.135 258 R CA 2.028 58.125 56.100 -0.005 0.000 0.967 258 R CB -0.033 30.257 30.300 -0.015 0.000 0.861 258 R HN 0.279 nan 8.270 nan 0.000 0.442 259 Q N -1.099 118.669 119.800 -0.054 0.000 2.297 259 Q HA -0.075 4.263 4.340 -0.002 0.000 0.203 259 Q C -0.212 175.629 176.000 -0.264 0.000 0.931 259 Q CA 0.565 56.264 55.803 -0.174 0.000 0.885 259 Q CB 0.225 28.807 28.738 -0.260 0.000 0.991 259 Q HN 0.369 nan 8.270 nan 0.000 0.498 260 Y N 1.819 122.124 120.300 0.008 0.000 2.736 260 Y HA 0.175 4.724 4.550 -0.002 0.000 0.339 260 Y C 0.806 176.694 175.900 -0.019 0.000 1.301 260 Y CA -0.308 57.803 58.100 0.019 0.000 1.676 260 Y CB 0.579 39.061 38.460 0.037 0.000 1.725 260 Y HN 0.304 nan 8.280 nan 0.000 0.466 261 E N 0.946 121.186 120.200 0.068 0.000 2.166 261 E HA 0.044 4.393 4.350 -0.002 0.000 0.192 261 E C 2.113 178.728 176.600 0.024 0.000 0.967 261 E CA 1.160 57.579 56.400 0.032 0.000 0.840 261 E CB -0.056 29.647 29.700 0.005 0.000 0.795 261 E HN 0.566 nan 8.360 nan 0.000 0.470 262 G N -0.002 108.816 108.800 0.030 0.000 3.020 262 G HA2 0.110 4.069 3.960 -0.002 0.000 0.217 262 G HA3 0.110 4.069 3.960 -0.002 0.000 0.217 262 G C 0.241 175.151 174.900 0.017 0.000 1.144 262 G CA -0.333 44.776 45.100 0.015 0.000 0.760 262 G HN 0.028 nan 8.290 nan 0.000 0.548 263 K N 0.198 120.631 120.400 0.055 0.000 2.087 263 K HA 0.532 4.851 4.320 -0.002 0.000 0.255 263 K C 0.744 177.337 176.600 -0.012 0.000 0.988 263 K CA -0.372 55.960 56.287 0.075 0.000 0.915 263 K CB 1.598 34.231 32.500 0.221 0.000 1.043 263 K HN 0.089 nan 8.250 nan 0.000 0.457 264 G N -0.028 108.750 108.800 -0.036 0.000 2.509 264 G HA2 0.060 4.019 3.960 -0.002 0.000 0.269 264 G HA3 0.060 4.019 3.960 -0.002 0.000 0.269 264 G C -0.110 174.772 174.900 -0.031 0.000 1.416 264 G CA -0.076 44.920 45.100 -0.174 0.000 1.052 264 G HN 0.560 nan 8.290 nan 0.000 0.542 265 Y N 0.333 120.667 120.300 0.058 0.000 2.420 265 Y HA 0.120 4.668 4.550 -0.002 0.000 0.292 265 Y C 2.834 178.812 175.900 0.129 0.000 1.119 265 Y CA 0.255 58.418 58.100 0.106 0.000 1.229 265 Y CB -0.818 37.687 38.460 0.074 0.000 1.026 265 Y HN 0.464 nan 8.280 nan 0.000 0.554 266 G N 0.314 109.244 108.800 0.217 0.000 2.446 266 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.217 266 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.217 266 G C 1.706 176.685 174.900 0.132 0.000 1.168 266 G CA 1.931 47.115 45.100 0.141 0.000 0.771 266 G HN 0.276 nan 8.290 nan 0.000 0.551 267 V N 0.275 120.287 119.914 0.163 0.000 2.307 267 V HA -0.086 4.033 4.120 -0.002 0.000 0.245 267 V C 2.380 178.601 176.094 0.212 0.000 1.045 267 V CA 1.708 64.122 62.300 0.190 0.000 1.024 267 V CB -1.005 30.965 31.823 0.245 0.000 0.651 267 V HN 0.282 nan 8.190 nan 0.000 0.449 268 F N 1.466 121.433 119.950 0.028 0.000 2.091 268 F HA -0.191 4.335 4.527 -0.001 0.000 0.299 268 F C 2.408 178.168 175.800 -0.066 0.000 1.103 268 F CA 1.993 59.866 58.000 -0.212 0.000 1.228 268 F CB -0.385 38.439 39.000 -0.293 0.000 0.984 268 F HN -0.016 nan 8.300 nan 0.000 0.477 269 K N -0.117 120.234 120.400 -0.081 0.000 2.097 269 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 269 K C 2.292 178.781 176.600 -0.185 0.000 1.049 269 K CA 1.058 57.235 56.287 -0.183 0.000 0.933 269 K CB -0.474 32.015 32.500 -0.018 0.000 0.717 269 K HN 0.375 nan 8.250 nan 0.000 0.442 270 A N 1.846 124.617 122.820 -0.081 0.000 1.873 270 A HA -0.194 4.124 4.320 -0.002 0.000 0.215 270 A C 1.671 179.198 177.584 -0.094 0.000 1.186 270 A CA 1.736 53.738 52.037 -0.058 0.000 0.616 270 A CB -0.364 18.641 19.000 0.008 0.000 0.823 270 A HN 0.196 nan 8.150 nan 0.000 0.442 271 D N -0.227 120.131 120.400 -0.070 0.000 2.084 271 D HA -0.151 4.488 4.640 -0.002 0.000 0.194 271 D C 1.913 177.991 176.300 -0.369 0.000 0.990 271 D CA 1.489 55.445 54.000 -0.073 0.000 0.826 271 D CB -0.523 40.410 40.800 0.221 0.000 0.971 271 D HN 0.309 nan 8.370 nan 0.000 0.453 272 L N 1.550 122.375 121.223 -0.663 0.000 1.990 272 L HA -0.199 4.140 4.340 -0.002 0.000 0.213 272 L C 2.252 178.831 176.870 -0.486 0.000 1.072 272 L CA 2.138 56.441 54.840 -0.894 0.000 0.755 272 L CB -1.064 40.479 42.059 -0.860 0.000 0.889 272 L HN -0.006 nan 8.230 nan 0.000 0.432 273 A N -1.459 121.167 122.820 -0.323 0.000 1.978 273 A HA -0.240 4.079 4.320 -0.002 0.000 0.220 273 A C 2.141 179.623 177.584 -0.168 0.000 1.170 273 A CA 1.764 53.678 52.037 -0.205 0.000 0.636 273 A CB -0.515 18.398 19.000 -0.146 0.000 0.810 273 A HN 0.645 nan 8.150 nan 0.000 0.448 274 Q N -0.685 119.015 119.800 -0.166 0.000 2.187 274 Q HA -0.057 4.282 4.340 -0.002 0.000 0.199 274 Q C 2.360 178.287 176.000 -0.121 0.000 0.957 274 Q CA 1.531 57.266 55.803 -0.114 0.000 0.857 274 Q CB -0.771 27.922 28.738 -0.076 0.000 0.929 274 Q HN 0.714 nan 8.270 nan 0.000 0.453 275 V N -1.356 118.443 119.914 -0.190 0.000 2.667 275 V HA -0.106 4.013 4.120 -0.002 0.000 0.252 275 V C 2.028 178.042 176.094 -0.133 0.000 1.065 275 V CA 1.055 63.257 62.300 -0.163 0.000 1.083 275 V CB -0.374 31.298 31.823 -0.252 0.000 0.692 275 V HN 0.053 nan 8.190 nan 0.000 0.468 276 V N 0.692 120.509 119.914 -0.161 0.000 2.244 276 V HA -0.180 3.939 4.120 -0.002 0.000 0.244 276 V C 2.531 178.567 176.094 -0.097 0.000 1.042 276 V CA 2.589 64.817 62.300 -0.121 0.000 1.006 276 V CB -0.549 31.196 31.823 -0.129 0.000 0.641 276 V HN 0.493 nan 8.190 nan 0.000 0.446 277 I N 1.147 121.660 120.570 -0.094 0.000 2.113 277 I HA -0.341 3.827 4.170 -0.002 0.000 0.242 277 I C 2.600 178.683 176.117 -0.057 0.000 1.064 277 I CA 2.395 63.651 61.300 -0.072 0.000 1.320 277 I CB -0.697 37.264 38.000 -0.065 0.000 1.028 277 I HN 0.535 nan 8.210 nan 0.000 0.406 278 E N 0.476 120.645 120.200 -0.051 0.000 2.333 278 E HA -0.151 4.198 4.350 -0.002 0.000 0.198 278 E C 1.685 178.267 176.600 -0.029 0.000 1.007 278 E CA 1.567 57.948 56.400 -0.031 0.000 0.845 278 E CB -0.644 29.044 29.700 -0.021 0.000 0.766 278 E HN 0.390 nan 8.360 nan 0.000 0.507 279 T N 0.433 114.960 114.554 -0.044 0.000 2.937 279 T HA 0.140 4.488 4.350 -0.002 0.000 0.260 279 T C 1.630 176.276 174.700 -0.089 0.000 1.051 279 T CA 0.654 62.725 62.100 -0.048 0.000 1.141 279 T CB -0.035 68.807 68.868 -0.043 0.000 0.879 279 T HN 0.108 nan 8.240 nan 0.000 0.459 280 L N 0.903 122.065 121.223 -0.101 0.000 2.249 280 L HA 0.171 4.510 4.340 -0.002 0.000 0.207 280 L C 2.727 179.558 176.870 -0.066 0.000 1.090 280 L CA 0.548 55.315 54.840 -0.122 0.000 0.802 280 L CB -0.354 41.632 42.059 -0.122 0.000 0.947 280 L HN 0.210 nan 8.230 nan 0.000 0.453 281 R N 1.140 121.618 120.500 -0.038 0.000 2.120 281 R HA -0.104 4.235 4.340 -0.002 0.000 0.234 281 R C -0.760 175.552 176.300 0.019 0.000 1.123 281 R CA 1.225 57.321 56.100 -0.006 0.000 0.975 281 R CB -1.494 28.801 30.300 -0.008 0.000 0.866 281 R HN 0.235 nan 8.270 nan 0.000 0.446 282 P HA -0.046 nan 4.420 nan 0.000 0.218 282 P C 1.359 178.692 177.300 0.054 0.000 1.152 282 P CA 1.113 64.233 63.100 0.034 0.000 0.826 282 P CB 0.011 31.727 31.700 0.025 0.000 0.790 283 I N -0.191 120.389 120.570 0.016 0.000 2.193 283 I HA -0.198 3.971 4.170 -0.002 0.000 0.240 283 I C 2.683 178.846 176.117 0.077 0.000 1.084 283 I CA 1.380 62.689 61.300 0.016 0.000 1.365 283 I CB -0.829 37.106 38.000 -0.108 0.000 1.064 283 I HN -0.089 nan 8.210 nan 0.000 0.410 284 Q N 0.339 120.167 119.800 0.047 0.000 2.368 284 Q HA -0.266 4.073 4.340 -0.002 0.000 0.210 284 Q C 1.944 178.123 176.000 0.299 0.000 0.982 284 Q CA 1.662 57.534 55.803 0.115 0.000 0.884 284 Q CB 0.036 28.817 28.738 0.071 0.000 0.933 284 Q HN 0.549 nan 8.270 nan 0.000 0.460 285 E N -0.433 119.899 120.200 0.220 0.000 2.201 285 E HA -0.051 4.298 4.350 -0.002 0.000 0.193 285 E C 1.722 178.469 176.600 0.245 0.000 0.957 285 E CA 0.025 56.565 56.400 0.233 0.000 0.858 285 E CB 0.111 29.887 29.700 0.127 0.000 0.816 285 E HN 0.125 nan 8.360 nan 0.000 0.475 286 R N -0.492 120.144 120.500 0.226 0.000 2.148 286 R HA -0.128 4.211 4.340 -0.002 0.000 0.227 286 R C 2.123 178.609 176.300 0.310 0.000 1.103 286 R CA 1.384 57.637 56.100 0.255 0.000 0.983 286 R CB -0.344 30.119 30.300 0.272 0.000 0.874 286 R HN 0.326 nan 8.270 nan 0.000 0.451 287 Y N 0.700 121.095 120.300 0.160 0.000 2.089 287 Y HA -0.273 4.276 4.550 -0.003 0.000 0.282 287 Y C 1.910 177.817 175.900 0.013 0.000 1.139 287 Y CA 1.952 60.088 58.100 0.061 0.000 1.123 287 Y CB -0.444 37.958 38.460 -0.097 0.000 0.980 287 Y HN 0.107 nan 8.280 nan 0.000 0.493 288 H N -1.601 117.525 119.070 0.092 0.000 2.456 288 H HA -0.126 4.429 4.556 -0.001 0.000 0.296 288 H C 1.991 177.310 175.328 -0.014 0.000 1.079 288 H CA 1.633 57.671 56.048 -0.016 0.000 1.322 288 H CB -0.298 29.533 29.762 0.116 0.000 1.388 288 H HN 0.612 nan 8.280 nan 0.000 0.538 289 H N -0.675 118.409 119.070 0.024 0.000 2.261 289 H HA -0.122 4.432 4.556 -0.002 0.000 0.301 289 H C 0.640 175.895 175.328 -0.122 0.000 1.067 289 H CA 0.809 56.795 56.048 -0.104 0.000 1.297 289 H CB -1.016 28.608 29.762 -0.230 0.000 1.377 289 H HN 0.319 nan 8.280 nan 0.000 0.492 293 S N 1.471 117.217 115.700 0.077 0.000 2.572 293 S HA 0.023 4.492 4.470 -0.002 0.000 0.279 293 S C 0.922 175.577 174.600 0.092 0.000 1.341 293 S CA 0.364 58.619 58.200 0.091 0.000 1.043 293 S CB 1.077 64.382 63.200 0.175 0.000 0.887 293 S HN 0.399 nan 8.310 nan 0.000 0.516 294 E N 1.562 121.809 120.200 0.078 0.000 2.474 294 E HA 0.060 4.409 4.350 -0.002 0.000 0.195 294 E C 0.957 177.627 176.600 0.117 0.000 1.039 294 E CA 0.115 56.564 56.400 0.081 0.000 0.881 294 E CB -0.047 29.684 29.700 0.052 0.000 0.970 294 E HN 0.715 nan 8.360 nan 0.000 0.486 295 E N 0.976 121.270 120.200 0.157 0.000 2.409 295 E HA -0.106 4.243 4.350 -0.002 0.000 0.198 295 E C 1.627 178.438 176.600 0.353 0.000 1.024 295 E CA 0.241 56.771 56.400 0.216 0.000 0.861 295 E CB -0.080 29.732 29.700 0.187 0.000 0.788 295 E HN 0.393 nan 8.360 nan 0.000 0.521 296 L N 0.444 121.876 121.223 0.347 0.000 1.993 296 L HA -0.074 4.265 4.340 -0.002 0.000 0.206 296 L C 1.681 178.602 176.870 0.085 0.000 1.074 296 L CA 2.041 57.025 54.840 0.240 0.000 0.746 296 L CB -0.727 41.440 42.059 0.180 0.000 0.896 296 L HN 0.023 nan 8.230 nan 0.000 0.435 297 D N -0.647 119.796 120.400 0.071 0.000 2.271 297 D HA -0.223 4.416 4.640 -0.002 0.000 0.207 297 D C 2.302 178.630 176.300 0.048 0.000 0.983 297 D CA 0.872 54.895 54.000 0.039 0.000 0.878 297 D CB 0.117 40.939 40.800 0.036 0.000 0.920 297 D HN 0.295 nan 8.370 nan 0.000 0.479 298 R N -0.292 120.254 120.500 0.078 0.000 2.100 298 R HA 0.013 4.352 4.340 -0.002 0.000 0.220 298 R C 2.080 178.425 176.300 0.076 0.000 1.091 298 R CA 0.493 56.641 56.100 0.079 0.000 0.986 298 R CB -0.015 30.345 30.300 0.099 0.000 0.888 298 R HN -0.057 nan 8.270 nan 0.000 0.444 299 V N 0.756 120.720 119.914 0.083 0.000 2.719 299 V HA -0.118 4.001 4.120 -0.002 0.000 0.252 299 V C 2.016 178.118 176.094 0.014 0.000 1.065 299 V CA 1.221 63.549 62.300 0.047 0.000 1.086 299 V CB -0.203 31.619 31.823 -0.003 0.000 0.700 299 V HN 0.326 nan 8.190 nan 0.000 0.467 300 L N -0.227 120.999 121.223 0.005 0.000 2.217 300 L HA -0.110 4.229 4.340 -0.002 0.000 0.211 300 L C 2.032 178.927 176.870 0.042 0.000 1.107 300 L CA 1.180 56.027 54.840 0.011 0.000 0.783 300 L CB -0.402 41.650 42.059 -0.012 0.000 0.919 300 L HN 0.359 nan 8.230 nan 0.000 0.442 301 D N -0.813 119.610 120.400 0.039 0.000 2.213 301 D HA -0.129 4.510 4.640 -0.002 0.000 0.205 301 D C 2.136 178.462 176.300 0.042 0.000 0.961 301 D CA 0.551 54.576 54.000 0.041 0.000 0.853 301 D CB 0.062 40.883 40.800 0.036 0.000 0.967 301 D HN 0.082 nan 8.370 nan 0.000 0.496 302 E N 0.393 120.618 120.200 0.042 0.000 2.152 302 E HA -0.009 4.340 4.350 -0.002 0.000 0.192 302 E C 2.132 178.754 176.600 0.035 0.000 0.983 302 E CA 0.683 57.105 56.400 0.037 0.000 0.818 302 E CB -0.266 29.457 29.700 0.039 0.000 0.758 302 E HN 0.326 nan 8.360 nan 0.000 0.467 303 G N 0.594 109.425 108.800 0.051 0.000 2.403 303 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.216 303 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.216 303 G C 1.654 176.583 174.900 0.048 0.000 1.154 303 G CA 0.860 46.002 45.100 0.069 0.000 0.784 303 G HN 0.355 nan 8.290 nan 0.000 0.538 304 A N 0.466 123.334 122.820 0.080 0.000 1.970 304 A HA 0.153 4.472 4.320 -0.002 0.000 0.216 304 A C 2.051 179.640 177.584 0.009 0.000 1.170 304 A CA 1.804 53.876 52.037 0.058 0.000 0.645 304 A CB -0.232 18.832 19.000 0.107 0.000 0.816 304 A HN 0.390 nan 8.150 nan 0.000 0.447 305 E N 0.311 120.524 120.200 0.020 0.000 2.017 305 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 305 E C 2.005 178.611 176.600 0.009 0.000 0.997 305 E CA 1.637 58.048 56.400 0.017 0.000 0.804 305 E CB -0.070 29.643 29.700 0.022 0.000 0.757 305 E HN 0.563 nan 8.360 nan 0.000 0.448 306 K N 0.071 120.475 120.400 0.007 0.000 2.032 306 K HA -0.181 4.138 4.320 -0.002 0.000 0.209 306 K C 2.218 178.834 176.600 0.027 0.000 1.048 306 K CA 1.206 57.504 56.287 0.018 0.000 0.927 306 K CB -0.255 32.252 32.500 0.011 0.000 0.712 306 K HN 0.119 nan 8.250 nan 0.000 0.441 307 A N 1.806 124.591 122.820 -0.058 0.000 1.877 307 A HA -0.220 4.098 4.320 -0.002 0.000 0.216 307 A C 1.936 179.526 177.584 0.011 0.000 1.186 307 A CA 1.903 53.865 52.037 -0.125 0.000 0.620 307 A CB -0.830 17.695 19.000 -0.791 0.000 0.822 307 A HN 0.377 nan 8.150 nan 0.000 0.443 308 N N -1.098 117.596 118.700 -0.010 0.000 2.166 308 N HA -0.152 4.587 4.740 -0.002 0.000 0.186 308 N C 2.058 177.573 175.510 0.008 0.000 1.019 308 N CA 1.095 54.156 53.050 0.018 0.000 0.856 308 N CB -0.101 38.400 38.487 0.023 0.000 0.993 308 N HN 0.430 nan 8.380 nan 0.000 0.426 309 R N 0.189 120.699 120.500 0.016 0.000 2.103 309 R HA -0.140 4.199 4.340 -0.002 0.000 0.234 309 R C 2.120 178.424 176.300 0.008 0.000 1.132 309 R CA 1.588 57.696 56.100 0.014 0.000 0.925 309 R CB -0.802 29.514 30.300 0.026 0.000 0.842 309 R HN 0.129 nan 8.270 nan 0.000 0.430 310 V N 0.845 120.783 119.914 0.040 0.000 2.295 310 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 310 V C 2.437 178.469 176.094 -0.103 0.000 1.049 310 V CA 2.051 64.369 62.300 0.030 0.000 1.024 310 V CB -0.763 31.163 31.823 0.172 0.000 0.648 310 V HN 0.465 nan 8.190 nan 0.000 0.447 311 A N -0.389 122.329 122.820 -0.169 0.000 1.968 311 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 311 A C 2.432 179.890 177.584 -0.210 0.000 1.169 311 A CA 1.778 53.597 52.037 -0.362 0.000 0.638 311 A CB -0.522 18.215 19.000 -0.438 0.000 0.812 311 A HN 0.518 nan 8.150 nan 0.000 0.446 312 S N -0.038 115.597 115.700 -0.110 0.000 2.402 312 S HA -0.058 4.411 4.470 -0.002 0.000 0.229 312 S C 1.166 175.720 174.600 -0.077 0.000 1.021 312 S CA 1.021 59.176 58.200 -0.074 0.000 0.974 312 S CB -0.205 62.973 63.200 -0.037 0.000 0.800 312 S HN 0.721 nan 8.310 nan 0.000 0.484 316 R N 1.320 121.774 120.500 -0.075 0.000 2.080 316 R HA -0.052 4.287 4.340 -0.002 0.000 0.236 316 R C 1.116 177.374 176.300 -0.070 0.000 1.137 316 R CA 1.363 57.426 56.100 -0.061 0.000 0.943 316 R CB -0.115 30.153 30.300 -0.054 0.000 0.846 316 R HN 0.451 nan 8.270 nan 0.000 0.431 320 Q N 2.266 122.014 119.800 -0.087 0.000 2.079 320 Q HA 0.073 4.411 4.340 -0.002 0.000 0.200 320 Q C 1.002 176.935 176.000 -0.111 0.000 0.974 320 Q CA 1.513 57.270 55.803 -0.077 0.000 0.840 320 Q CB 0.055 28.756 28.738 -0.061 0.000 0.898 320 Q HN 0.260 nan 8.270 nan 0.000 0.430 324 L N 1.059 122.262 121.223 -0.033 0.000 2.312 324 L HA 0.682 5.021 4.340 -0.002 0.000 0.281 324 L C 1.498 178.366 176.870 -0.004 0.000 1.070 324 L CA 0.964 55.801 54.840 -0.005 0.000 0.805 324 L CB 1.344 43.409 42.059 0.010 0.000 1.174 324 L HN 0.537 nan 8.230 nan 0.000 0.434 325 G N 3.283 112.086 108.800 0.005 0.000 2.565 325 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.295 325 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.295 325 G C 0.027 174.924 174.900 -0.004 0.000 1.165 325 G CA 0.379 45.480 45.100 0.001 0.000 0.977 325 G HN 0.653 nan 8.290 nan 0.000 0.546 326 R N 0.000 120.495 120.500 -0.008 0.000 2.786 326 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 326 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 326 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535