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_D 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 0.000 176.756 176.600 0.260 0.000 0.988 2 K CA 0.000 56.412 56.287 0.208 0.000 0.838 2 K CB 0.000 32.696 32.500 0.327 0.000 1.064 3 T N 2.519 117.196 114.554 0.204 0.000 2.794 3 T HA 0.557 4.920 4.350 0.021 0.000 0.280 3 T C -0.214 174.561 174.700 0.126 0.000 0.987 3 T CA -0.544 61.673 62.100 0.195 0.000 0.993 3 T CB 0.496 69.498 68.868 0.224 0.000 0.939 3 T HN 0.255 nan 8.240 nan 0.000 0.449 4 I N 3.153 123.764 120.570 0.069 0.000 2.433 4 I HA 0.499 4.681 4.170 0.021 0.000 0.292 4 I C -1.095 175.018 176.117 -0.007 0.000 1.001 4 I CA -0.857 60.397 61.300 -0.076 0.000 1.119 4 I CB 1.840 39.636 38.000 -0.341 0.000 1.289 4 I HN 0.573 nan 8.210 nan 0.000 0.438 5 F N 4.891 124.761 119.950 -0.133 0.000 2.518 5 F HA 0.483 5.021 4.527 0.020 0.000 0.323 5 F C -0.269 175.463 175.800 -0.113 0.000 1.129 5 F CA -0.260 57.668 58.000 -0.120 0.000 0.920 5 F CB 1.732 40.694 39.000 -0.063 0.000 1.160 5 F HN 0.333 nan 8.300 nan 0.000 0.440 6 S N 3.899 119.193 115.700 -0.676 0.000 2.605 6 S HA 0.701 5.183 4.470 0.021 0.000 0.308 6 S C -0.404 173.909 174.600 -0.479 0.000 1.113 6 S CA -0.447 57.562 58.200 -0.317 0.000 1.049 6 S CB 0.929 64.127 63.200 -0.002 0.000 1.001 6 S HN 1.013 nan 8.310 nan 0.000 0.480 7 G N 4.619 113.299 108.800 -0.200 0.000 2.335 7 G HA2 0.570 4.543 3.960 0.021 0.000 0.314 7 G HA3 0.570 4.543 3.960 0.021 0.000 0.314 7 G C -0.435 174.396 174.900 -0.115 0.000 1.129 7 G CA -0.530 44.476 45.100 -0.156 0.000 0.912 7 G HN 0.696 nan 8.290 nan 0.000 0.443 8 I N 1.801 122.266 120.570 -0.176 0.000 2.362 8 I HA 0.336 4.519 4.170 0.021 0.000 0.289 8 I C 0.220 176.248 176.117 -0.147 0.000 0.994 8 I CA -0.838 60.375 61.300 -0.146 0.000 1.158 8 I CB 1.325 39.187 38.000 -0.232 0.000 1.315 8 I HN 0.445 nan 8.210 nan 0.000 0.451 16 I N -0.667 119.916 120.570 0.022 0.000 2.916 16 I HA 0.295 4.478 4.170 0.021 0.000 0.267 16 I C 1.966 178.127 176.117 0.074 0.000 1.263 16 I CA 1.169 62.502 61.300 0.055 0.000 1.471 16 I CB -0.667 37.351 38.000 0.031 0.000 1.089 16 I HN 0.757 nan 8.210 nan 0.000 0.468 17 G N 1.484 110.308 108.800 0.042 0.000 2.408 17 G HA2 -0.151 3.822 3.960 0.021 0.000 0.215 17 G HA3 -0.151 3.822 3.960 0.021 0.000 0.215 17 G C 1.275 176.173 174.900 -0.003 0.000 1.156 17 G CA 0.712 45.825 45.100 0.021 0.000 0.793 17 G HN 0.453 nan 8.290 nan 0.000 0.535 18 N N -0.597 118.100 118.700 -0.005 0.000 2.106 18 N HA -0.119 4.634 4.740 0.021 0.000 0.188 18 N C 1.836 177.319 175.510 -0.044 0.000 1.029 18 N CA 0.975 54.007 53.050 -0.029 0.000 0.848 18 N CB -0.335 38.141 38.487 -0.019 0.000 1.007 18 N HN 0.307 nan 8.380 nan 0.000 0.423 19 Y N 1.240 121.454 120.300 -0.144 0.000 2.193 19 Y HA -0.125 4.440 4.550 0.026 0.000 0.285 19 Y C 1.708 177.514 175.900 -0.158 0.000 1.166 19 Y CA 1.388 59.384 58.100 -0.172 0.000 1.181 19 Y CB -0.173 38.207 38.460 -0.134 0.000 0.976 19 Y HN 0.108 nan 8.280 nan 0.000 0.520 20 I N -1.412 119.091 120.570 -0.112 0.000 3.035 20 I HA -0.033 4.150 4.170 0.021 0.000 0.271 20 I C 2.332 178.346 176.117 -0.172 0.000 1.190 20 I CA 0.938 62.139 61.300 -0.165 0.000 1.472 20 I CB -0.433 37.549 38.000 -0.030 0.000 1.116 20 I HN 0.287 nan 8.210 nan 0.000 0.443 21 G N 0.085 108.798 108.800 -0.146 0.000 2.486 21 G HA2 0.099 4.072 3.960 0.021 0.000 0.210 21 G HA3 0.099 4.072 3.960 0.021 0.000 0.210 21 G C 1.560 176.330 174.900 -0.215 0.000 1.168 21 G CA 0.847 45.866 45.100 -0.136 0.000 0.820 21 G HN 0.399 nan 8.290 nan 0.000 0.544 22 A N -0.669 121.982 122.820 -0.281 0.000 2.026 22 A HA 0.523 4.856 4.320 0.021 0.000 0.201 22 A C 1.930 179.012 177.584 -0.836 0.000 1.318 22 A CA 0.655 52.440 52.037 -0.421 0.000 0.857 22 A CB -0.029 18.835 19.000 -0.227 0.000 0.939 22 A HN 0.330 nan 8.150 nan 0.000 0.476 23 L N -1.010 119.852 121.223 -0.602 0.000 2.515 23 L HA 0.368 4.720 4.340 0.021 0.000 0.223 23 L C 2.065 178.601 176.870 -0.557 0.000 1.079 23 L CA 0.975 55.454 54.840 -0.602 0.000 0.857 23 L CB -0.179 41.658 42.059 -0.369 0.000 1.050 23 L HN 0.369 nan 8.230 nan 0.000 0.476 24 R N -0.742 119.387 120.500 -0.619 0.000 2.062 24 R HA -0.087 4.266 4.340 0.021 0.000 0.226 24 R C 1.791 177.903 176.300 -0.313 0.000 1.125 24 R CA 1.252 56.955 56.100 -0.662 0.000 0.966 24 R CB -0.006 29.761 30.300 -0.888 0.000 0.861 24 R HN 0.329 nan 8.270 nan 0.000 0.433 25 Q N -0.366 119.286 119.800 -0.247 0.000 2.541 25 Q HA -0.033 4.320 4.340 0.021 0.000 0.215 25 Q C 1.162 177.290 176.000 0.215 0.000 0.977 25 Q CA 0.945 56.732 55.803 -0.026 0.000 0.934 25 Q CB -0.035 28.699 28.738 -0.007 0.000 0.988 25 Q HN 0.429 nan 8.270 nan 0.000 0.521 26 F N -1.412 118.508 119.950 -0.049 0.000 2.416 26 F HA -0.068 4.469 4.527 0.016 0.000 0.296 26 F C 1.622 177.407 175.800 -0.026 0.000 1.099 26 F CA -0.143 57.872 58.000 0.027 0.000 1.427 26 F CB 0.390 39.425 39.000 0.058 0.000 1.079 26 F HN -0.073 nan 8.300 nan 0.000 0.536 27 V N 0.805 120.781 119.914 0.104 0.000 2.867 27 V HA -0.223 3.910 4.120 0.021 0.000 0.260 27 V C 1.741 177.844 176.094 0.015 0.000 1.099 27 V CA 1.964 64.275 62.300 0.017 0.000 1.122 27 V CB -0.648 31.187 31.823 0.019 0.000 0.708 27 V HN 0.451 nan 8.190 nan 0.000 0.490 28 E N -1.445 118.809 120.200 0.089 0.000 2.414 28 E HA 0.089 4.452 4.350 0.021 0.000 0.208 28 E C 2.062 178.768 176.600 0.176 0.000 0.820 28 E CA -0.069 56.438 56.400 0.178 0.000 1.143 28 E CB -0.184 29.627 29.700 0.184 0.000 1.150 28 E HN 0.397 nan 8.360 nan 0.000 0.540 29 L N 2.198 123.540 121.223 0.198 0.000 2.127 29 L HA -0.196 4.156 4.340 0.021 0.000 0.211 29 L C 2.891 179.900 176.870 0.232 0.000 1.089 29 L CA 2.111 57.118 54.840 0.277 0.000 0.757 29 L CB -0.682 41.556 42.059 0.299 0.000 0.899 29 L HN 0.323 nan 8.230 nan 0.000 0.434 30 Q N -1.259 118.587 119.800 0.077 0.000 2.508 30 Q HA -0.208 4.145 4.340 0.021 0.000 0.214 30 Q C 1.467 177.426 176.000 -0.068 0.000 0.979 30 Q CA 1.204 57.001 55.803 -0.011 0.000 0.911 30 Q CB -0.120 28.579 28.738 -0.065 0.000 0.969 30 Q HN 0.555 nan 8.270 nan 0.000 0.504 31 H N 0.340 119.468 119.070 0.097 0.000 2.547 31 H HA 0.095 4.663 4.556 0.019 0.000 0.272 31 H C 1.126 176.459 175.328 0.009 0.000 0.971 31 H CA 1.301 57.378 56.048 0.049 0.000 1.245 31 H CB 0.605 30.393 29.762 0.044 0.000 1.440 31 H HN 0.627 nan 8.280 nan 0.000 0.540 32 E N -0.690 119.573 120.200 0.106 0.000 2.489 32 E HA 0.040 4.402 4.350 0.021 0.000 0.204 32 E C -0.619 175.788 176.600 -0.320 0.000 1.006 32 E CA -0.079 56.257 56.400 -0.107 0.000 0.936 32 E CB 0.633 30.240 29.700 -0.155 0.000 1.002 32 E HN 0.181 nan 8.360 nan 0.000 0.488 33 Y N 0.004 120.313 120.300 0.014 0.000 2.605 33 Y HA 0.274 4.831 4.550 0.012 0.000 0.343 33 Y C -0.250 175.622 175.900 -0.048 0.000 1.036 33 Y CA -1.212 56.878 58.100 -0.016 0.000 1.065 33 Y CB 1.492 39.927 38.460 -0.042 0.000 1.288 33 Y HN -0.137 nan 8.280 nan 0.000 0.481 34 N N 1.703 120.491 118.700 0.147 0.000 2.469 34 N HA 0.295 5.048 4.740 0.021 0.000 0.239 34 N C -1.558 173.915 175.510 -0.062 0.000 1.053 34 N CA -0.140 52.921 53.050 0.018 0.000 0.937 34 N CB 0.255 38.781 38.487 0.065 0.000 1.163 34 N HN 0.469 nan 8.380 nan 0.000 0.509 35 C N 3.526 122.691 119.300 -0.225 0.000 2.358 35 C HA 0.461 4.934 4.460 0.021 0.000 0.342 35 C C -0.693 173.890 174.990 -0.678 0.000 1.234 35 C CA -0.529 58.227 59.018 -0.437 0.000 1.969 35 C CB -0.293 27.168 27.740 -0.465 0.000 2.346 35 C HN 0.617 nan 8.230 nan 0.000 0.525 36 Y N 1.004 120.877 120.300 -0.712 0.000 2.361 36 Y HA 0.536 5.098 4.550 0.020 0.000 0.337 36 Y C -0.389 174.897 175.900 -1.024 0.000 0.965 36 Y CA -0.539 57.206 58.100 -0.592 0.000 1.091 36 Y CB 0.928 39.180 38.460 -0.346 0.000 1.182 36 Y HN 0.566 nan 8.280 nan 0.000 0.450 37 F N 2.777 122.644 119.950 -0.137 0.000 2.359 37 F HA 0.387 4.926 4.527 0.019 0.000 0.369 37 F C -0.092 175.424 175.800 -0.474 0.000 1.084 37 F CA -0.832 56.988 58.000 -0.299 0.000 1.096 37 F CB 0.827 39.728 39.000 -0.165 0.000 1.335 37 F HN 0.390 nan 8.300 nan 0.000 0.457 38 C N 6.152 125.066 119.300 -0.643 0.000 2.307 38 C HA 0.592 5.064 4.460 0.021 0.000 0.340 38 C C 0.421 175.061 174.990 -0.583 0.000 1.275 38 C CA -0.810 57.649 59.018 -0.932 0.000 1.811 38 C CB -0.780 26.460 27.740 -0.833 0.000 2.372 38 C HN 0.710 nan 8.230 nan 0.000 0.531 39 I N 7.734 127.971 120.570 -0.555 0.000 2.278 39 I HA 0.116 4.299 4.170 0.021 0.000 0.296 39 I C 0.659 176.610 176.117 -0.278 0.000 1.121 39 I CA -0.140 60.946 61.300 -0.358 0.000 1.267 39 I CB 0.661 38.480 38.000 -0.301 0.000 1.447 39 I HN 0.618 nan 8.210 nan 0.000 0.509 40 V N 2.934 122.738 119.914 -0.183 0.000 2.157 40 V HA 0.056 4.189 4.120 0.021 0.000 0.241 40 V C 1.048 177.123 176.094 -0.033 0.000 1.349 40 V CA -0.350 61.917 62.300 -0.055 0.000 1.319 40 V CB -0.506 31.375 31.823 0.096 0.000 1.421 40 V HN 0.768 nan 8.190 nan 0.000 0.501 41 D N 2.095 122.447 120.400 -0.080 0.000 2.317 41 D HA -0.164 4.489 4.640 0.021 0.000 0.211 41 D C 1.603 177.869 176.300 -0.056 0.000 0.966 41 D CA 0.887 54.847 54.000 -0.068 0.000 0.876 41 D CB 0.106 40.858 40.800 -0.080 0.000 0.927 41 D HN 0.646 nan 8.370 nan 0.000 0.519 42 Q N -0.877 118.886 119.800 -0.063 0.000 2.331 42 Q HA -0.007 4.345 4.340 0.021 0.000 0.203 42 Q C 1.390 177.319 176.000 -0.118 0.000 0.944 42 Q CA 0.577 56.324 55.803 -0.094 0.000 0.892 42 Q CB -0.012 28.655 28.738 -0.118 0.000 0.983 42 Q HN 0.515 nan 8.270 nan 0.000 0.482 43 H N -0.572 118.464 119.070 -0.057 0.000 2.482 43 H HA 0.094 4.663 4.556 0.022 0.000 0.286 43 H C 1.867 177.125 175.328 -0.116 0.000 1.017 43 H CA 0.884 56.882 56.048 -0.082 0.000 1.322 43 H CB 0.335 30.043 29.762 -0.090 0.000 1.426 43 H HN 0.254 nan 8.280 nan 0.000 0.546 44 A N 0.942 123.773 122.820 0.018 0.000 2.067 44 A HA -0.068 4.265 4.320 0.021 0.000 0.219 44 A C 1.962 179.524 177.584 -0.036 0.000 1.158 44 A CA 1.104 53.126 52.037 -0.025 0.000 0.661 44 A CB -0.728 18.251 19.000 -0.035 0.000 0.801 44 A HN 0.570 nan 8.150 nan 0.000 0.452 45 I N -2.115 118.428 120.570 -0.045 0.000 3.735 45 I HA 0.029 4.212 4.170 0.021 0.000 0.310 45 I C 1.710 177.804 176.117 -0.038 0.000 1.270 45 I CA 1.042 62.308 61.300 -0.058 0.000 1.207 45 I CB -0.661 37.292 38.000 -0.078 0.000 1.013 45 I HN 0.169 nan 8.210 nan 0.000 0.452 46 T N -0.444 114.094 114.554 -0.026 0.000 2.962 46 T HA 0.059 4.422 4.350 0.021 0.000 0.270 46 T C 0.837 175.550 174.700 0.020 0.000 1.088 46 T CA 0.633 62.731 62.100 -0.003 0.000 1.127 46 T CB -0.794 68.055 68.868 -0.031 0.000 0.883 46 T HN 0.371 nan 8.240 nan 0.000 0.493 47 V N -3.761 116.165 119.914 0.019 0.000 2.919 47 V HA 0.548 4.680 4.120 0.021 0.000 0.316 47 V C -0.156 176.006 176.094 0.113 0.000 1.077 47 V CA -2.216 60.130 62.300 0.078 0.000 0.977 47 V CB 1.434 33.295 31.823 0.064 0.000 1.039 47 V HN 0.416 nan 8.190 nan 0.000 0.441 48 W N 2.924 124.220 121.300 -0.007 0.000 2.385 48 W HA 0.233 4.905 4.660 0.021 0.000 0.336 48 W C -0.680 175.835 176.519 -0.006 0.000 1.351 48 W CA 0.643 57.986 57.345 -0.003 0.000 1.295 48 W CB 0.621 30.081 29.460 0.001 0.000 1.239 48 W HN 0.743 nan 8.180 nan 0.000 0.565 49 Q N 3.929 123.619 119.800 -0.184 0.000 2.372 49 Q HA 0.096 4.448 4.340 0.021 0.000 0.273 49 Q C -1.180 174.752 176.000 -0.113 0.000 1.078 49 Q CA -0.848 54.926 55.803 -0.049 0.000 0.806 49 Q CB 2.209 30.903 28.738 -0.073 0.000 1.332 49 Q HN 0.451 nan 8.270 nan 0.000 0.435 50 D N 2.345 122.788 120.400 0.072 0.000 2.325 50 D HA 0.162 4.815 4.640 0.021 0.000 0.251 50 D C -1.637 174.682 176.300 0.031 0.000 1.196 50 D CA -1.699 52.346 54.000 0.076 0.000 0.866 50 D CB 1.217 42.107 40.800 0.150 0.000 1.101 50 D HN 0.072 nan 8.370 nan 0.000 0.476 51 P HA -0.228 nan 4.420 nan 0.000 0.217 51 P C 1.066 178.393 177.300 0.045 0.000 1.151 51 P CA 1.178 64.276 63.100 -0.003 0.000 0.849 51 P CB -0.016 31.681 31.700 -0.005 0.000 0.787 52 H N -0.192 118.875 119.070 -0.006 0.000 2.357 52 H HA -0.082 4.487 4.556 0.022 0.000 0.301 52 H C 1.677 177.010 175.328 0.008 0.000 1.082 52 H CA 1.246 57.297 56.048 0.004 0.000 1.342 52 H CB 0.204 29.974 29.762 0.014 0.000 1.389 52 H HN 0.050 nan 8.280 nan 0.000 0.511 53 E N 0.751 120.949 120.200 -0.004 0.000 2.107 53 E HA -0.119 4.243 4.350 0.021 0.000 0.191 53 E C 2.452 179.011 176.600 -0.069 0.000 0.982 53 E CA 0.216 56.586 56.400 -0.051 0.000 0.809 53 E CB -0.381 29.340 29.700 0.036 0.000 0.756 53 E HN 0.323 nan 8.360 nan 0.000 0.459 54 L N 1.667 122.864 121.223 -0.044 0.000 1.955 54 L HA -0.194 4.159 4.340 0.021 0.000 0.213 54 L C 2.500 179.326 176.870 -0.073 0.000 1.072 54 L CA 1.953 56.761 54.840 -0.052 0.000 0.755 54 L CB -0.756 41.273 42.059 -0.049 0.000 0.888 54 L HN -0.072 nan 8.230 nan 0.000 0.432 55 R N -0.862 119.590 120.500 -0.080 0.000 2.119 55 R HA -0.239 4.114 4.340 0.021 0.000 0.246 55 R C 2.353 178.590 176.300 -0.106 0.000 1.146 55 R CA 1.833 57.882 56.100 -0.085 0.000 0.962 55 R CB -0.433 29.821 30.300 -0.076 0.000 0.863 55 R HN 0.483 nan 8.270 nan 0.000 0.442 56 Q N -0.374 119.330 119.800 -0.160 0.000 2.245 56 Q HA 0.039 4.391 4.340 0.021 0.000 0.201 56 Q C 1.130 177.082 176.000 -0.081 0.000 0.955 56 Q CA 1.235 56.947 55.803 -0.151 0.000 0.870 56 Q CB -0.001 28.584 28.738 -0.254 0.000 0.945 56 Q HN 0.321 nan 8.270 nan 0.000 0.461 57 N N -0.593 118.063 118.700 -0.074 0.000 2.354 57 N HA 0.028 4.781 4.740 0.021 0.000 0.179 57 N C 1.429 176.907 175.510 -0.053 0.000 1.021 57 N CA 0.540 53.561 53.050 -0.049 0.000 0.887 57 N CB 0.073 38.532 38.487 -0.047 0.000 0.974 57 N HN 0.292 nan 8.380 nan 0.000 0.437 58 I N 0.612 121.142 120.570 -0.067 0.000 2.202 58 I HA -0.202 3.980 4.170 0.021 0.000 0.242 58 I C 2.486 178.560 176.117 -0.072 0.000 1.091 58 I CA 0.862 62.114 61.300 -0.080 0.000 1.368 58 I CB -0.060 37.892 38.000 -0.080 0.000 1.058 58 I HN 0.060 nan 8.210 nan 0.000 0.410 59 R N 0.774 121.242 120.500 -0.054 0.000 2.082 59 R HA -0.167 4.185 4.340 0.021 0.000 0.234 59 R C 2.526 178.816 176.300 -0.016 0.000 1.136 59 R CA 1.731 57.806 56.100 -0.042 0.000 0.935 59 R CB -0.313 29.965 30.300 -0.037 0.000 0.842 59 R HN 0.375 nan 8.270 nan 0.000 0.430 60 R N 0.383 120.902 120.500 0.032 0.000 2.091 60 R HA -0.175 4.178 4.340 0.021 0.000 0.238 60 R C 2.373 178.752 176.300 0.131 0.000 1.136 60 R CA 1.258 57.455 56.100 0.161 0.000 0.959 60 R CB -0.702 29.699 30.300 0.169 0.000 0.856 60 R HN 0.138 nan 8.270 nan 0.000 0.437 61 L N 1.193 122.434 121.223 0.029 0.000 1.989 61 L HA -0.164 4.189 4.340 0.021 0.000 0.211 61 L C 2.471 179.331 176.870 -0.016 0.000 1.071 61 L CA 2.067 56.908 54.840 0.001 0.000 0.749 61 L CB -0.790 41.216 42.059 -0.089 0.000 0.890 61 L HN 0.209 nan 8.230 nan 0.000 0.431 62 A N -0.674 122.093 122.820 -0.089 0.000 1.865 62 A HA -0.191 4.141 4.320 0.021 0.000 0.217 62 A C 2.436 179.927 177.584 -0.156 0.000 1.191 62 A CA 2.171 54.123 52.037 -0.141 0.000 0.623 62 A CB -1.331 17.582 19.000 -0.145 0.000 0.826 62 A HN 0.559 nan 8.150 nan 0.000 0.444 63 A N -0.826 121.921 122.820 -0.121 0.000 1.978 63 A HA -0.046 4.287 4.320 0.021 0.000 0.220 63 A C 2.182 179.753 177.584 -0.022 0.000 1.170 63 A CA 1.549 53.492 52.037 -0.158 0.000 0.636 63 A CB -0.514 18.422 19.000 -0.107 0.000 0.810 63 A HN 0.492 nan 8.150 nan 0.000 0.448 64 L N -2.540 118.760 121.223 0.128 0.000 2.131 64 L HA -0.111 4.242 4.340 0.021 0.000 0.206 64 L C 2.431 179.316 176.870 0.025 0.000 1.087 64 L CA 0.979 55.897 54.840 0.130 0.000 0.767 64 L CB -0.345 41.774 42.059 0.100 0.000 0.917 64 L HN 0.441 nan 8.230 nan 0.000 0.441 65 Y N -0.157 120.046 120.300 -0.162 0.000 2.293 65 Y HA -0.193 4.370 4.550 0.021 0.000 0.291 65 Y C 2.262 178.006 175.900 -0.261 0.000 1.137 65 Y CA 1.186 59.153 58.100 -0.222 0.000 1.202 65 Y CB -0.202 38.090 38.460 -0.279 0.000 0.990 65 Y HN 0.079 nan 8.280 nan 0.000 0.537 66 L N -1.593 119.490 121.223 -0.233 0.000 2.095 66 L HA -0.105 4.248 4.340 0.021 0.000 0.204 66 L C 2.590 179.384 176.870 -0.127 0.000 1.080 66 L CA 0.960 55.556 54.840 -0.406 0.000 0.759 66 L CB -0.767 40.568 42.059 -1.206 0.000 0.914 66 L HN 0.107 nan 8.230 nan 0.000 0.439 67 A N -0.625 122.168 122.820 -0.045 0.000 2.019 67 A HA -0.125 4.208 4.320 0.021 0.000 0.219 67 A C 2.305 179.939 177.584 0.083 0.000 1.164 67 A CA 1.373 53.524 52.037 0.189 0.000 0.644 67 A CB -0.630 18.515 19.000 0.241 0.000 0.805 67 A HN 0.208 nan 8.150 nan 0.000 0.449 68 V N -1.413 118.491 119.914 -0.016 0.000 2.719 68 V HA 0.176 4.309 4.120 0.021 0.000 0.252 68 V C 1.835 177.948 176.094 0.032 0.000 1.065 68 V CA 1.801 64.090 62.300 -0.019 0.000 1.086 68 V CB 0.065 31.839 31.823 -0.081 0.000 0.700 68 V HN 1.011 nan 8.190 nan 0.000 0.467 69 G N -0.849 107.955 108.800 0.007 0.000 2.370 69 G HA2 -0.120 3.853 3.960 0.021 0.000 0.174 69 G HA3 -0.120 3.853 3.960 0.021 0.000 0.174 69 G C -0.017 174.865 174.900 -0.031 0.000 1.002 69 G CA -0.446 44.672 45.100 0.030 0.000 0.730 69 G HN 0.201 nan 8.290 nan 0.000 0.497 70 I N 2.236 122.735 120.570 -0.119 0.000 2.587 70 I HA 0.207 4.389 4.170 0.021 0.000 0.284 70 I C -0.021 176.043 176.117 -0.088 0.000 1.134 70 I CA -0.127 61.064 61.300 -0.183 0.000 1.410 70 I CB 0.806 38.602 38.000 -0.341 0.000 1.392 70 I HN 0.159 nan 8.210 nan 0.000 0.545 71 D N 10.009 130.379 120.400 -0.051 0.000 2.359 71 D HA 0.292 4.945 4.640 0.021 0.000 0.230 71 D C -1.532 174.778 176.300 0.016 0.000 1.118 71 D CA -2.018 51.988 54.000 0.010 0.000 0.844 71 D CB 1.629 42.454 40.800 0.041 0.000 1.059 71 D HN 0.219 nan 8.370 nan 0.000 0.493 72 P HA -0.134 nan 4.420 nan 0.000 0.222 72 P C 1.062 178.383 177.300 0.035 0.000 1.147 72 P CA 1.054 64.169 63.100 0.025 0.000 0.790 72 P CB -0.023 31.693 31.700 0.027 0.000 0.780 73 T N -4.302 110.282 114.554 0.051 0.000 2.985 73 T HA -0.041 4.322 4.350 0.021 0.000 0.266 73 T C 2.015 176.737 174.700 0.036 0.000 1.076 73 T CA 0.776 62.905 62.100 0.048 0.000 1.135 73 T CB -0.393 68.515 68.868 0.066 0.000 0.890 73 T HN -0.026 nan 8.240 nan 0.000 0.480 74 Q N 1.608 121.429 119.800 0.035 0.000 2.107 74 Q HA 0.542 4.895 4.340 0.021 0.000 0.195 74 Q C 0.943 176.933 176.000 -0.018 0.000 0.964 74 Q CA 0.997 56.811 55.803 0.018 0.000 0.833 74 Q CB -0.072 28.659 28.738 -0.013 0.000 0.910 74 Q HN 0.723 nan 8.270 nan 0.000 0.465 75 A N -0.878 121.944 122.820 0.003 0.000 2.313 75 A HA 0.700 5.033 4.320 0.021 0.000 0.323 75 A C -0.791 176.776 177.584 -0.028 0.000 1.133 75 A CA -0.523 51.515 52.037 0.001 0.000 0.847 75 A CB 1.282 20.440 19.000 0.263 0.000 1.308 75 A HN 0.141 nan 8.150 nan 0.000 0.475 76 T N 1.614 116.088 114.554 -0.135 0.000 2.753 76 T HA 0.461 4.824 4.350 0.021 0.000 0.297 76 T C -0.800 174.012 174.700 0.188 0.000 0.981 76 T CA -0.001 62.054 62.100 -0.074 0.000 0.956 76 T CB 0.317 68.989 68.868 -0.327 0.000 0.936 76 T HN 0.537 nan 8.240 nan 0.000 0.463 77 L N 6.589 127.943 121.223 0.219 0.000 2.316 77 L HA 0.785 5.138 4.340 0.021 0.000 0.280 77 L C -1.197 175.826 176.870 0.254 0.000 1.006 77 L CA -0.823 54.147 54.840 0.217 0.000 0.836 77 L CB -0.082 42.020 42.059 0.071 0.000 1.221 77 L HN 0.564 nan 8.230 nan 0.000 0.418 78 F N 3.507 123.440 119.950 -0.028 0.000 2.692 78 F HA 0.745 5.285 4.527 0.020 0.000 0.320 78 F C -1.179 174.591 175.800 -0.050 0.000 1.123 78 F CA -1.648 56.340 58.000 -0.019 0.000 0.961 78 F CB 0.869 39.891 39.000 0.037 0.000 1.383 78 F HN 0.178 nan 8.300 nan 0.000 0.483 79 I N 2.102 122.647 120.570 -0.041 0.000 2.321 79 I HA 0.227 4.410 4.170 0.021 0.000 0.291 79 I C 1.287 177.332 176.117 -0.120 0.000 0.998 79 I CA -0.435 60.763 61.300 -0.169 0.000 1.227 79 I CB 1.734 39.694 38.000 -0.067 0.000 1.368 79 I HN 0.870 nan 8.210 nan 0.000 0.466 80 Q N 3.637 123.252 119.800 -0.309 0.000 2.133 80 Q HA -0.261 4.092 4.340 0.021 0.000 0.208 80 Q C 1.979 177.912 176.000 -0.113 0.000 0.991 80 Q CA 2.566 58.189 55.803 -0.300 0.000 0.867 80 Q CB 0.123 28.666 28.738 -0.325 0.000 0.911 80 Q HN 0.869 nan 8.270 nan 0.000 0.417 81 S N -0.652 115.013 115.700 -0.058 0.000 2.515 81 S HA -0.081 4.402 4.470 0.021 0.000 0.231 81 S C 1.192 175.819 174.600 0.046 0.000 0.987 81 S CA 0.881 59.077 58.200 -0.006 0.000 0.936 81 S CB -0.069 63.117 63.200 -0.024 0.000 0.766 81 S HN 0.436 nan 8.310 nan 0.000 0.528 82 E N 0.665 120.913 120.200 0.080 0.000 2.481 82 E HA 0.114 4.477 4.350 0.021 0.000 0.195 82 E C -0.496 176.194 176.600 0.150 0.000 1.047 82 E CA 0.185 56.649 56.400 0.106 0.000 0.867 82 E CB 0.309 30.077 29.700 0.113 0.000 0.858 82 E HN 0.378 nan 8.360 nan 0.000 0.513 83 V N 2.690 122.732 119.914 0.213 0.000 2.304 83 V HA 0.119 4.252 4.120 0.021 0.000 0.278 83 V C -1.960 174.289 176.094 0.258 0.000 1.018 83 V CA -1.253 61.208 62.300 0.267 0.000 0.814 83 V CB 1.486 33.578 31.823 0.449 0.000 1.021 83 V HN -0.087 nan 8.190 nan 0.000 0.440 84 P HA -0.060 nan 4.420 nan 0.000 0.223 84 P C 1.638 179.003 177.300 0.107 0.000 1.151 84 P CA 1.111 64.278 63.100 0.111 0.000 0.787 84 P CB 0.348 32.085 31.700 0.061 0.000 0.788 85 A N -0.847 122.026 122.820 0.088 0.000 2.084 85 A HA -0.276 4.056 4.320 0.021 0.000 0.221 85 A C 1.846 179.401 177.584 -0.048 0.000 1.161 85 A CA 1.776 53.805 52.037 -0.013 0.000 0.653 85 A CB -1.602 17.340 19.000 -0.097 0.000 0.802 85 A HN 0.246 nan 8.150 nan 0.000 0.457 86 H N -0.681 118.401 119.070 0.021 0.000 2.299 86 H HA 0.082 4.650 4.556 0.021 0.000 0.302 86 H C 2.442 177.776 175.328 0.010 0.000 1.078 86 H CA 1.885 57.948 56.048 0.025 0.000 1.323 86 H CB -0.128 29.692 29.762 0.097 0.000 1.381 86 H HN 0.508 nan 8.280 nan 0.000 0.498 87 A N 0.309 123.218 122.820 0.148 0.000 2.066 87 A HA -0.138 4.195 4.320 0.021 0.000 0.218 87 A C 2.060 179.701 177.584 0.094 0.000 1.157 87 A CA 1.134 53.225 52.037 0.090 0.000 0.670 87 A CB -0.175 18.860 19.000 0.058 0.000 0.804 87 A HN 0.457 nan 8.150 nan 0.000 0.453 88 Q N -0.660 119.183 119.800 0.071 0.000 2.008 88 Q HA 0.002 4.355 4.340 0.021 0.000 0.196 88 Q C 2.510 178.558 176.000 0.080 0.000 0.973 88 Q CA 1.161 57.012 55.803 0.079 0.000 0.826 88 Q CB -0.339 28.419 28.738 0.034 0.000 0.894 88 Q HN 0.623 nan 8.270 nan 0.000 0.439 89 A N 1.300 124.115 122.820 -0.009 0.000 1.940 89 A HA -0.172 4.161 4.320 0.021 0.000 0.219 89 A C 2.302 179.862 177.584 -0.040 0.000 1.176 89 A CA 1.685 53.685 52.037 -0.063 0.000 0.631 89 A CB -0.856 18.042 19.000 -0.170 0.000 0.814 89 A HN 0.413 nan 8.150 nan 0.000 0.446 90 A N -0.974 121.845 122.820 -0.001 0.000 1.940 90 A HA -0.107 4.226 4.320 0.021 0.000 0.219 90 A C 1.400 179.031 177.584 0.079 0.000 1.176 90 A CA 0.904 52.954 52.037 0.022 0.000 0.631 90 A CB -0.703 18.329 19.000 0.053 0.000 0.814 90 A HN 0.817 nan 8.150 nan 0.000 0.446 94 Q N 0.134 119.788 119.800 -0.245 0.000 2.488 94 Q HA -0.090 4.263 4.340 0.021 0.000 0.211 94 Q C 1.718 177.499 176.000 -0.365 0.000 0.967 94 Q CA 1.283 56.931 55.803 -0.259 0.000 0.926 94 Q CB 0.120 28.740 28.738 -0.196 0.000 0.992 94 Q HN 0.647 nan 8.270 nan 0.000 0.506 95 C N -0.634 118.397 119.300 -0.448 0.000 2.634 95 C HA 0.105 4.578 4.460 0.021 0.000 0.268 95 C C 2.083 176.957 174.990 -0.192 0.000 1.322 95 C CA -0.096 58.693 59.018 -0.383 0.000 1.737 95 C CB -0.447 27.012 27.740 -0.467 0.000 1.976 95 C HN 0.724 nan 8.230 nan 0.000 0.547 96 I N -2.595 117.874 120.570 -0.169 0.000 4.070 96 I HA 0.280 4.463 4.170 0.021 0.000 0.328 96 I C 0.627 176.555 176.117 -0.314 0.000 1.298 96 I CA 0.354 61.563 61.300 -0.151 0.000 1.173 96 I CB -0.087 37.898 38.000 -0.025 0.000 1.051 96 I HN -0.055 nan 8.210 nan 0.000 0.409 97 V N 1.598 121.350 119.914 -0.270 0.000 2.953 97 V HA 0.238 4.370 4.120 0.021 0.000 0.304 97 V C -0.620 175.327 176.094 -0.244 0.000 1.073 97 V CA -0.116 62.002 62.300 -0.305 0.000 1.064 97 V CB 0.929 32.648 31.823 -0.173 0.000 1.047 97 V HN 0.226 nan 8.190 nan 0.000 0.478 98 Y N 4.496 124.776 120.300 -0.035 0.000 2.420 98 Y HA 0.471 5.034 4.550 0.021 0.000 0.334 98 Y C 1.211 177.096 175.900 -0.026 0.000 1.094 98 Y CA -1.276 56.807 58.100 -0.028 0.000 1.126 98 Y CB 1.012 39.460 38.460 -0.020 0.000 1.217 98 Y HN 0.454 nan 8.280 nan 0.000 0.462 99 I N 0.434 121.097 120.570 0.155 0.000 2.208 99 I HA -0.219 3.964 4.170 0.021 0.000 0.245 99 I C 2.175 178.335 176.117 0.072 0.000 1.097 99 I CA 1.757 63.104 61.300 0.078 0.000 1.363 99 I CB -1.248 36.785 38.000 0.056 0.000 1.051 99 I HN 0.875 nan 8.210 nan 0.000 0.413 100 G N 1.374 110.222 108.800 0.081 0.000 2.513 100 G HA2 -0.271 3.702 3.960 0.021 0.000 0.219 100 G HA3 -0.271 3.702 3.960 0.021 0.000 0.219 100 G C 1.528 176.468 174.900 0.067 0.000 1.160 100 G CA 0.971 46.104 45.100 0.055 0.000 0.767 100 G HN 0.527 nan 8.290 nan 0.000 0.571 101 E N 0.225 120.490 120.200 0.109 0.000 2.058 101 E HA -0.111 4.252 4.350 0.021 0.000 0.194 101 E C 2.636 179.257 176.600 0.034 0.000 0.997 101 E CA 0.892 57.337 56.400 0.075 0.000 0.801 101 E CB -0.304 29.441 29.700 0.075 0.000 0.746 101 E HN 0.427 nan 8.360 nan 0.000 0.450 102 L N 1.067 122.304 121.223 0.024 0.000 2.083 102 L HA -0.199 4.154 4.340 0.021 0.000 0.209 102 L C 2.338 179.213 176.870 0.008 0.000 1.083 102 L CA 1.326 56.163 54.840 -0.005 0.000 0.752 102 L CB -0.466 41.583 42.059 -0.016 0.000 0.899 102 L HN 0.154 nan 8.230 nan 0.000 0.433 103 E N -0.379 119.835 120.200 0.023 0.000 2.216 103 E HA -0.045 4.318 4.350 0.021 0.000 0.192 103 E C 1.018 177.634 176.600 0.026 0.000 0.988 103 E CA 0.109 56.525 56.400 0.027 0.000 0.834 103 E CB 0.046 29.763 29.700 0.028 0.000 0.772 103 E HN 0.443 nan 8.360 nan 0.000 0.479 119 S N 2.588 118.333 115.700 0.076 0.000 2.580 119 S HA 0.629 5.112 4.470 0.021 0.000 0.274 119 S C 1.285 175.932 174.600 0.078 0.000 1.329 119 S CA 0.251 58.494 58.200 0.072 0.000 1.036 119 S CB 1.793 65.037 63.200 0.073 0.000 0.919 119 S HN 1.948 nan 8.310 nan 0.000 0.515 120 A N 3.194 126.057 122.820 0.071 0.000 2.172 120 A HA 0.208 4.541 4.320 0.021 0.000 0.216 120 A C 2.034 179.676 177.584 0.097 0.000 1.154 120 A CA 1.149 53.232 52.037 0.077 0.000 0.701 120 A CB -1.383 17.658 19.000 0.068 0.000 0.789 120 A HN 1.153 nan 8.150 nan 0.000 0.465 121 G N -0.504 108.357 108.800 0.101 0.000 2.422 121 G HA2 -0.070 3.903 3.960 0.021 0.000 0.218 121 G HA3 -0.070 3.903 3.960 0.021 0.000 0.218 121 G C 1.218 176.261 174.900 0.239 0.000 1.140 121 G CA 0.710 45.889 45.100 0.131 0.000 0.775 121 G HN 0.355 nan 8.290 nan 0.000 0.545 122 L N -0.050 121.299 121.223 0.210 0.000 2.362 122 L HA 0.172 4.525 4.340 0.021 0.000 0.219 122 L C 2.437 179.498 176.870 0.319 0.000 1.134 122 L CA 1.029 56.044 54.840 0.291 0.000 0.807 122 L CB -0.366 41.798 42.059 0.174 0.000 0.927 122 L HN 0.330 nan 8.230 nan 0.000 0.447 123 L N -1.290 120.038 121.223 0.176 0.000 2.362 123 L HA 0.032 4.385 4.340 0.021 0.000 0.204 123 L C 1.992 178.849 176.870 -0.022 0.000 1.060 123 L CA 1.199 56.080 54.840 0.069 0.000 0.827 123 L CB -0.190 41.906 42.059 0.062 0.000 1.027 123 L HN 0.257 nan 8.230 nan 0.000 0.474 124 T N -3.048 111.525 114.554 0.032 0.000 3.163 124 T HA 0.010 4.373 4.350 0.021 0.000 0.252 124 T C 1.425 176.124 174.700 -0.001 0.000 1.056 124 T CA 0.339 62.439 62.100 0.000 0.000 0.947 124 T CB -0.707 68.194 68.868 0.055 0.000 1.016 124 T HN 0.545 nan 8.240 nan 0.000 0.554 125 Y N 0.621 120.936 120.300 0.024 0.000 2.516 125 Y HA 0.382 4.945 4.550 0.021 0.000 0.291 125 Y C -1.316 174.612 175.900 0.045 0.000 1.131 125 Y CA -0.979 57.138 58.100 0.029 0.000 1.281 125 Y CB -1.450 37.066 38.460 0.094 0.000 1.013 125 Y HN 0.168 nan 8.280 nan 0.000 0.554 126 P HA -0.059 nan 4.420 nan 0.000 0.216 126 P C -1.285 175.926 177.300 -0.148 0.000 1.150 126 P CA 1.869 64.712 63.100 -0.428 0.000 0.837 126 P CB -0.908 30.537 31.700 -0.426 0.000 0.786 127 P HA -0.026 nan 4.420 nan 0.000 0.225 127 P C 0.729 178.006 177.300 -0.038 0.000 1.156 127 P CA 0.549 63.599 63.100 -0.083 0.000 0.787 127 P CB -0.128 31.523 31.700 -0.082 0.000 0.802 131 A N 0.939 123.640 122.820 -0.199 0.000 1.883 131 A HA -0.139 4.194 4.320 0.021 0.000 0.217 131 A C 1.577 178.968 177.584 -0.322 0.000 1.186 131 A CA 2.357 54.235 52.037 -0.265 0.000 0.624 131 A CB -0.742 18.165 19.000 -0.156 0.000 0.822 131 A HN 0.475 nan 8.150 nan 0.000 0.444 132 D N 0.117 120.443 120.400 -0.124 0.000 2.126 132 D HA -0.191 4.462 4.640 0.021 0.000 0.190 132 D C 1.822 177.672 176.300 -0.750 0.000 1.001 132 D CA 1.722 55.654 54.000 -0.114 0.000 0.841 132 D CB -0.419 40.495 40.800 0.189 0.000 0.949 132 D HN 0.563 nan 8.370 nan 0.000 0.446 133 I N 0.250 120.466 120.570 -0.590 0.000 2.162 133 I HA -0.200 3.983 4.170 0.021 0.000 0.238 133 I C 2.440 178.288 176.117 -0.449 0.000 1.076 133 I CA 0.651 61.614 61.300 -0.561 0.000 1.353 133 I CB -0.259 37.591 38.000 -0.251 0.000 1.063 133 I HN -0.053 nan 8.210 nan 0.000 0.408 134 L N 0.301 121.244 121.223 -0.467 0.000 2.127 134 L HA -0.216 4.137 4.340 0.021 0.000 0.211 134 L C 2.529 179.145 176.870 -0.423 0.000 1.089 134 L CA 1.080 55.601 54.840 -0.531 0.000 0.757 134 L CB -0.682 40.753 42.059 -1.040 0.000 0.899 134 L HN 0.303 nan 8.230 nan 0.000 0.434 135 L N -1.087 119.798 121.223 -0.564 0.000 2.081 135 L HA -0.245 4.108 4.340 0.021 0.000 0.212 135 L C 1.790 178.164 176.870 -0.826 0.000 1.080 135 L CA 1.506 55.907 54.840 -0.732 0.000 0.754 135 L CB -0.385 41.003 42.059 -1.120 0.000 0.893 135 L HN 0.289 nan 8.230 nan 0.000 0.433 136 Y N -1.365 118.711 120.300 -0.374 0.000 2.493 136 Y HA 0.144 4.707 4.550 0.021 0.000 0.275 136 Y C 0.743 176.544 175.900 -0.165 0.000 1.183 136 Y CA -0.549 57.343 58.100 -0.348 0.000 1.258 136 Y CB -0.668 37.369 38.460 -0.704 0.000 1.108 136 Y HN 0.155 nan 8.280 nan 0.000 0.521 137 N N 0.639 119.306 118.700 -0.056 0.000 2.725 137 N HA -0.189 4.563 4.740 0.021 0.000 0.251 137 N C -0.085 175.454 175.510 0.048 0.000 1.031 137 N CA 0.903 53.965 53.050 0.020 0.000 0.720 137 N CB -0.591 37.920 38.487 0.040 0.000 0.930 137 N HN 0.411 nan 8.380 nan 0.000 0.543 138 T N -3.210 111.357 114.554 0.021 0.000 2.913 138 T HA 0.132 4.495 4.350 0.021 0.000 0.297 138 T C 0.789 175.519 174.700 0.051 0.000 1.029 138 T CA -0.183 61.955 62.100 0.062 0.000 1.104 138 T CB 1.082 70.001 68.868 0.084 0.000 0.964 138 T HN 0.087 nan 8.240 nan 0.000 0.532 139 D N 2.082 122.524 120.400 0.071 0.000 2.369 139 D HA 0.199 4.851 4.640 0.021 0.000 0.231 139 D C 0.410 176.736 176.300 0.043 0.000 0.967 139 D CA 0.660 54.698 54.000 0.063 0.000 0.905 139 D CB 0.453 41.308 40.800 0.091 0.000 1.044 139 D HN 0.519 nan 8.370 nan 0.000 0.487 140 I N 0.991 121.576 120.570 0.025 0.000 2.530 140 I HA 0.191 4.374 4.170 0.021 0.000 0.297 140 I C -0.688 175.436 176.117 0.012 0.000 1.011 140 I CA -0.723 60.573 61.300 -0.006 0.000 1.107 140 I CB 2.742 40.690 38.000 -0.085 0.000 1.285 140 I HN -0.352 nan 8.210 nan 0.000 0.436 141 V N 6.454 126.388 119.914 0.033 0.000 2.409 141 V HA 0.339 4.471 4.120 0.021 0.000 0.290 141 V C -2.322 173.815 176.094 0.071 0.000 1.017 141 V CA -1.458 60.884 62.300 0.070 0.000 0.841 141 V CB 1.512 33.388 31.823 0.089 0.000 1.003 141 V HN 0.561 nan 8.190 nan 0.000 0.426 142 P HA 0.176 nan 4.420 nan 0.000 0.237 142 P C -0.369 177.003 177.300 0.119 0.000 1.788 142 P CA 0.217 63.403 63.100 0.144 0.000 1.061 142 P CB 0.581 32.485 31.700 0.339 0.000 1.967 143 V N -0.034 119.929 119.914 0.081 0.000 2.960 143 V HA 0.938 5.071 4.120 0.021 0.000 0.315 143 V C 0.386 176.506 176.094 0.044 0.000 1.087 143 V CA -0.893 61.446 62.300 0.066 0.000 0.982 143 V CB 1.701 33.570 31.823 0.077 0.000 1.039 143 V HN 0.308 nan 8.190 nan 0.000 0.437 144 G N 0.357 109.178 108.800 0.034 0.000 2.535 144 G HA2 0.353 4.326 3.960 0.021 0.000 0.282 144 G HA3 0.353 4.326 3.960 0.021 0.000 0.282 144 G C 0.355 175.264 174.900 0.016 0.000 1.350 144 G CA -0.198 44.914 45.100 0.020 0.000 1.039 144 G HN 0.833 nan 8.290 nan 0.000 0.509 145 E N 0.206 120.410 120.200 0.007 0.000 2.338 145 E HA -0.114 4.249 4.350 0.021 0.000 0.197 145 E C 1.941 178.532 176.600 -0.015 0.000 1.007 145 E CA 0.971 57.370 56.400 -0.002 0.000 0.849 145 E CB 0.066 29.765 29.700 -0.002 0.000 0.774 145 E HN 0.590 nan 8.360 nan 0.000 0.506 146 D N 0.234 120.628 120.400 -0.009 0.000 2.264 146 D HA -0.150 4.503 4.640 0.021 0.000 0.208 146 D C 1.277 177.548 176.300 -0.048 0.000 0.966 146 D CA 0.639 54.626 54.000 -0.021 0.000 0.864 146 D CB -0.100 40.702 40.800 0.003 0.000 0.933 146 D HN 0.149 nan 8.370 nan 0.000 0.499 147 Q N 0.196 119.989 119.800 -0.012 0.000 2.247 147 Q HA 0.090 4.443 4.340 0.021 0.000 0.211 147 Q C 1.797 177.791 176.000 -0.011 0.000 0.861 147 Q CA -0.013 55.800 55.803 0.017 0.000 0.949 147 Q CB 0.736 29.546 28.738 0.120 0.000 1.115 147 Q HN 0.446 nan 8.270 nan 0.000 0.507 148 K N 1.350 121.729 120.400 -0.034 0.000 2.103 148 K HA -0.191 4.142 4.320 0.021 0.000 0.207 148 K C 1.865 178.443 176.600 -0.037 0.000 1.048 148 K CA 1.429 57.703 56.287 -0.021 0.000 0.930 148 K CB 0.144 32.632 32.500 -0.021 0.000 0.716 148 K HN 0.071 nan 8.250 nan 0.000 0.444 149 Q N -0.749 118.987 119.800 -0.107 0.000 2.172 149 Q HA -0.141 4.211 4.340 0.021 0.000 0.200 149 Q C 1.810 177.779 176.000 -0.051 0.000 0.964 149 Q CA 1.093 56.830 55.803 -0.110 0.000 0.855 149 Q CB 0.088 28.719 28.738 -0.179 0.000 0.918 149 Q HN 0.559 nan 8.270 nan 0.000 0.444 150 H N 0.041 119.113 119.070 0.004 0.000 2.389 150 H HA -0.090 4.479 4.556 0.021 0.000 0.299 150 H C 1.999 177.318 175.328 -0.015 0.000 1.081 150 H CA 0.940 56.985 56.048 -0.005 0.000 1.345 150 H CB 0.134 29.910 29.762 0.024 0.000 1.393 150 H HN 0.239 nan 8.280 nan 0.000 0.520 151 I N 0.742 121.377 120.570 0.108 0.000 2.286 151 I HA -0.132 4.051 4.170 0.021 0.000 0.245 151 I C 2.225 178.355 176.117 0.021 0.000 1.104 151 I CA 0.722 62.052 61.300 0.051 0.000 1.397 151 I CB -0.861 37.165 38.000 0.043 0.000 1.072 151 I HN 0.088 nan 8.210 nan 0.000 0.417 152 E N 0.989 121.199 120.200 0.017 0.000 2.097 152 E HA -0.231 4.132 4.350 0.021 0.000 0.196 152 E C 2.212 178.813 176.600 0.003 0.000 1.000 152 E CA 1.128 57.532 56.400 0.007 0.000 0.804 152 E CB -0.560 29.142 29.700 0.003 0.000 0.740 152 E HN 0.400 nan 8.360 nan 0.000 0.454 153 L N 0.627 121.856 121.223 0.009 0.000 2.056 153 L HA -0.105 4.248 4.340 0.021 0.000 0.207 153 L C 2.436 179.284 176.870 -0.037 0.000 1.078 153 L CA 2.343 57.179 54.840 -0.006 0.000 0.749 153 L CB -0.882 41.184 42.059 0.012 0.000 0.901 153 L HN 0.183 nan 8.230 nan 0.000 0.433 154 T N -1.920 112.610 114.554 -0.041 0.000 2.995 154 T HA -0.135 4.227 4.350 0.021 0.000 0.269 154 T C 1.988 176.627 174.700 -0.101 0.000 1.091 154 T CA 1.121 63.162 62.100 -0.098 0.000 1.128 154 T CB -0.249 68.550 68.868 -0.115 0.000 0.891 154 T HN 0.449 nan 8.240 nan 0.000 0.492 155 R N 0.349 120.818 120.500 -0.052 0.000 2.119 155 R HA 0.052 4.404 4.340 0.021 0.000 0.222 155 R C 2.021 178.313 176.300 -0.014 0.000 1.088 155 R CA 1.393 57.475 56.100 -0.030 0.000 0.984 155 R CB -0.102 30.194 30.300 -0.008 0.000 0.884 155 R HN 0.399 nan 8.270 nan 0.000 0.447 156 D N 0.692 121.082 120.400 -0.018 0.000 2.162 156 D HA -0.062 4.591 4.640 0.021 0.000 0.203 156 D C 1.928 178.219 176.300 -0.015 0.000 0.967 156 D CA 0.802 54.798 54.000 -0.008 0.000 0.840 156 D CB 0.006 40.799 40.800 -0.011 0.000 0.972 156 D HN 0.112 nan 8.370 nan 0.000 0.482 157 L N 0.583 121.777 121.223 -0.048 0.000 2.046 157 L HA -0.131 4.222 4.340 0.021 0.000 0.208 157 L C 2.427 179.309 176.870 0.019 0.000 1.077 157 L CA 1.080 55.887 54.840 -0.054 0.000 0.747 157 L CB -0.366 41.619 42.059 -0.122 0.000 0.896 157 L HN -0.004 nan 8.230 nan 0.000 0.432 158 A N -0.185 122.619 122.820 -0.028 0.000 1.877 158 A HA -0.254 4.079 4.320 0.021 0.000 0.216 158 A C 2.137 179.872 177.584 0.251 0.000 1.186 158 A CA 1.814 53.908 52.037 0.096 0.000 0.620 158 A CB -0.469 18.519 19.000 -0.020 0.000 0.822 158 A HN 0.362 nan 8.150 nan 0.000 0.443 159 E N -0.670 119.609 120.200 0.132 0.000 2.077 159 E HA -0.213 4.150 4.350 0.021 0.000 0.193 159 E C 2.220 178.892 176.600 0.119 0.000 0.989 159 E CA 1.530 57.999 56.400 0.115 0.000 0.800 159 E CB -0.125 29.612 29.700 0.062 0.000 0.746 159 E HN 0.602 nan 8.360 nan 0.000 0.452 160 R N -0.562 119.999 120.500 0.102 0.000 2.096 160 R HA -0.159 4.194 4.340 0.021 0.000 0.235 160 R C 2.073 178.442 176.300 0.115 0.000 1.127 160 R CA 1.561 57.702 56.100 0.068 0.000 0.968 160 R CB -0.414 29.893 30.300 0.012 0.000 0.861 160 R HN 0.277 nan 8.270 nan 0.000 0.440 161 F N 0.868 120.876 119.950 0.097 0.000 2.187 161 F HA 0.002 4.542 4.527 0.021 0.000 0.295 161 F C 1.651 177.538 175.800 0.145 0.000 1.091 161 F CA 1.030 59.145 58.000 0.192 0.000 1.308 161 F CB -0.080 39.128 39.000 0.347 0.000 1.030 161 F HN 0.067 nan 8.300 nan 0.000 0.487 162 N N 0.897 119.851 118.700 0.423 0.000 2.223 162 N HA -0.144 4.609 4.740 0.021 0.000 0.185 162 N C 1.613 177.162 175.510 0.065 0.000 1.016 162 N CA 1.153 54.345 53.050 0.236 0.000 0.863 162 N CB -0.255 38.350 38.487 0.197 0.000 0.983 162 N HN 0.392 nan 8.380 nan 0.000 0.429 163 K N 0.292 120.709 120.400 0.028 0.000 2.116 163 K HA 0.038 4.370 4.320 0.021 0.000 0.203 163 K C 2.034 178.558 176.600 -0.127 0.000 1.052 163 K CA 0.373 56.638 56.287 -0.036 0.000 0.952 163 K CB 0.170 32.657 32.500 -0.023 0.000 0.729 163 K HN 0.065 nan 8.250 nan 0.000 0.446 164 R N 0.178 120.538 120.500 -0.233 0.000 2.055 164 R HA -0.063 4.290 4.340 0.021 0.000 0.228 164 R C 1.765 177.741 176.300 -0.540 0.000 1.143 164 R CA 1.609 57.431 56.100 -0.463 0.000 0.945 164 R CB -0.136 29.726 30.300 -0.729 0.000 0.841 164 R HN 0.263 nan 8.270 nan 0.000 0.429 165 Y N -0.894 119.177 120.300 -0.380 0.000 2.478 165 Y HA 0.258 4.820 4.550 0.021 0.000 0.261 165 Y C 0.972 176.748 175.900 -0.207 0.000 1.127 165 Y CA 0.303 58.177 58.100 -0.376 0.000 1.288 165 Y CB 0.723 38.758 38.460 -0.710 0.000 1.084 165 Y HN 0.354 nan 8.280 nan 0.000 0.530 166 G N 1.623 110.405 108.800 -0.030 0.000 2.675 166 G HA2 -0.237 3.736 3.960 0.021 0.000 0.686 166 G HA3 -0.237 3.736 3.960 0.021 0.000 0.686 166 G C -0.753 174.169 174.900 0.037 0.000 1.215 166 G CA -0.651 44.450 45.100 0.002 0.000 0.777 166 G HN 0.277 nan 8.290 nan 0.000 0.638 167 E N 0.419 120.632 120.200 0.022 0.000 2.328 167 E HA 0.312 4.675 4.350 0.021 0.000 0.265 167 E C 0.962 177.539 176.600 -0.038 0.000 1.057 167 E CA -0.206 56.207 56.400 0.022 0.000 0.916 167 E CB 0.550 30.263 29.700 0.021 0.000 0.993 167 E HN 0.826 nan 8.360 nan 0.000 0.446 168 L N 5.504 126.642 121.223 -0.141 0.000 2.653 168 L HA 0.350 4.703 4.340 0.021 0.000 0.230 168 L C -0.709 175.923 176.870 -0.397 0.000 1.055 168 L CA 0.309 54.928 54.840 -0.368 0.000 0.880 168 L CB 0.418 42.085 42.059 -0.653 0.000 1.195 168 L HN 0.431 nan 8.230 nan 0.000 0.492 169 F N 0.387 120.320 119.950 -0.028 0.000 2.422 169 F HA 0.477 5.017 4.527 0.021 0.000 0.333 169 F C 0.736 176.517 175.800 -0.033 0.000 1.095 169 F CA -1.161 56.793 58.000 -0.076 0.000 1.038 169 F CB 0.791 39.722 39.000 -0.115 0.000 1.156 169 F HN -0.307 nan 8.300 nan 0.000 0.483 170 T N 4.182 118.835 114.554 0.165 0.000 2.834 170 T HA 0.243 4.606 4.350 0.021 0.000 0.298 170 T C 0.141 174.890 174.700 0.081 0.000 0.966 170 T CA -0.199 61.960 62.100 0.100 0.000 1.141 170 T CB 0.028 68.938 68.868 0.069 0.000 0.905 170 T HN 0.133 nan 8.240 nan 0.000 0.535 171 I N 7.375 127.985 120.570 0.068 0.000 2.494 171 I HA 0.190 4.373 4.170 0.021 0.000 0.289 171 I C -1.441 174.689 176.117 0.021 0.000 1.106 171 I CA -2.403 58.919 61.300 0.038 0.000 1.369 171 I CB -0.121 37.905 38.000 0.043 0.000 1.410 171 I HN 0.436 nan 8.210 nan 0.000 0.523 172 P HA 0.221 nan 4.420 nan 0.000 0.276 172 P C -0.590 176.718 177.300 0.013 0.000 1.244 172 P CA -0.564 62.537 63.100 0.003 0.000 0.801 172 P CB 1.280 32.966 31.700 -0.023 0.000 1.006 173 E N 0.259 120.472 120.200 0.022 0.000 2.238 173 E HA 0.531 4.894 4.350 0.021 0.000 0.267 173 E C -1.065 175.551 176.600 0.027 0.000 0.887 173 E CA -1.145 55.270 56.400 0.025 0.000 0.769 173 E CB 1.932 31.649 29.700 0.029 0.000 1.187 173 E HN 0.458 nan 8.360 nan 0.000 0.416 174 A N 4.809 127.645 122.820 0.027 0.000 2.343 174 A HA 0.395 4.728 4.320 0.021 0.000 0.305 174 A C -0.162 177.440 177.584 0.030 0.000 1.308 174 A CA -0.102 51.954 52.037 0.032 0.000 0.949 174 A CB 0.031 19.049 19.000 0.031 0.000 1.148 174 A HN 0.561 nan 8.150 nan 0.000 0.545 175 R N 2.501 123.020 120.500 0.031 0.000 2.548 175 R HA 0.470 4.823 4.340 0.021 0.000 0.280 175 R C -1.523 174.800 176.300 0.038 0.000 1.061 175 R CA -0.581 55.535 56.100 0.028 0.000 0.915 175 R CB 1.421 31.732 30.300 0.019 0.000 1.210 175 R HN 0.674 nan 8.270 nan 0.000 0.442 176 I N 5.756 126.351 120.570 0.040 0.000 2.257 176 I HA 0.251 4.434 4.170 0.021 0.000 0.290 176 I C -2.059 174.086 176.117 0.047 0.000 1.137 176 I CA -2.032 59.300 61.300 0.053 0.000 1.255 176 I CB 1.082 39.097 38.000 0.026 0.000 1.485 176 I HN 0.250 nan 8.210 nan 0.000 0.534 177 P HA -0.039 nan 4.420 nan 0.000 0.263 177 P C 0.103 177.448 177.300 0.076 0.000 1.195 177 P CA -0.013 63.118 63.100 0.052 0.000 0.762 177 P CB 0.414 32.113 31.700 -0.002 0.000 0.799 178 K N 1.129 121.568 120.400 0.066 0.000 3.161 178 K HA -0.145 4.188 4.320 0.021 0.000 0.270 178 K C -0.284 176.327 176.600 0.018 0.000 1.115 178 K CA 0.267 56.585 56.287 0.052 0.000 0.789 178 K CB -1.719 30.826 32.500 0.076 0.000 1.256 178 K HN 0.227 nan 8.250 nan 0.000 0.492 179 V N -0.112 119.808 119.914 0.010 0.000 3.237 179 V HA 0.637 4.770 4.120 0.021 0.000 0.305 179 V C 1.063 177.143 176.094 -0.023 0.000 1.096 179 V CA 0.858 63.149 62.300 -0.015 0.000 1.130 179 V CB 1.047 32.866 31.823 -0.006 0.000 1.048 179 V HN 0.551 nan 8.190 nan 0.000 0.484 180 G N 2.579 111.355 108.800 -0.041 0.000 2.816 180 G HA2 0.727 4.700 3.960 0.021 0.000 0.288 180 G HA3 0.727 4.700 3.960 0.021 0.000 0.288 180 G C -0.512 174.375 174.900 -0.021 0.000 1.334 180 G CA -0.478 44.599 45.100 -0.038 0.000 0.978 180 G HN 1.368 nan 8.290 nan 0.000 0.493 181 A N -0.118 122.699 122.820 -0.006 0.000 2.498 181 A HA 0.470 4.802 4.320 0.021 0.000 0.239 181 A C 0.836 178.430 177.584 0.017 0.000 1.068 181 A CA -0.058 51.991 52.037 0.020 0.000 0.766 181 A CB 0.098 19.124 19.000 0.043 0.000 1.003 181 A HN 0.710 nan 8.150 nan 0.000 0.497 182 R N 2.193 122.710 120.500 0.028 0.000 2.347 182 R HA 0.328 4.681 4.340 0.021 0.000 0.304 182 R C -0.367 175.951 176.300 0.030 0.000 1.072 182 R CA -0.393 55.720 56.100 0.022 0.000 0.980 182 R CB 0.109 30.422 30.300 0.022 0.000 0.986 182 R HN 0.614 nan 8.270 nan 0.000 0.448 186 L N 3.064 124.282 121.223 -0.009 0.000 2.341 186 L HA 0.067 4.420 4.340 0.021 0.000 0.214 186 L C 2.313 179.162 176.870 -0.036 0.000 1.115 186 L CA 1.237 56.059 54.840 -0.030 0.000 0.820 186 L CB -0.408 41.623 42.059 -0.046 0.000 0.944 186 L HN 0.750 nan 8.230 nan 0.000 0.452 187 V N -4.431 115.465 119.914 -0.030 0.000 2.685 187 V HA 0.106 4.239 4.120 0.021 0.000 0.244 187 V C 0.574 176.655 176.094 -0.021 0.000 1.054 187 V CA 0.575 62.858 62.300 -0.028 0.000 1.076 187 V CB 0.008 31.814 31.823 -0.029 0.000 0.725 187 V HN 0.203 nan 8.190 nan 0.000 0.467 188 D N 1.919 122.311 120.400 -0.014 0.000 2.408 188 D HA 0.355 5.008 4.640 0.021 0.000 0.261 188 D C -2.184 174.107 176.300 -0.014 0.000 1.190 188 D CA -2.241 51.751 54.000 -0.013 0.000 0.910 188 D CB 1.876 42.672 40.800 -0.005 0.000 1.097 188 D HN 0.229 nan 8.370 nan 0.000 0.522 189 P HA -0.017 nan 4.420 nan 0.000 0.247 189 P C 0.814 178.098 177.300 -0.027 0.000 1.225 189 P CA 0.521 63.603 63.100 -0.030 0.000 0.768 189 P CB -0.099 31.572 31.700 -0.049 0.000 1.020 190 T N -4.478 110.065 114.554 -0.020 0.000 3.054 190 T HA 0.185 4.548 4.350 0.021 0.000 0.255 190 T C 0.553 175.249 174.700 -0.007 0.000 1.035 190 T CA -0.222 61.869 62.100 -0.016 0.000 0.941 190 T CB 0.174 69.032 68.868 -0.016 0.000 1.026 190 T HN 0.012 nan 8.240 nan 0.000 0.533 191 K N 1.326 121.724 120.400 -0.003 0.000 2.270 191 K HA 0.424 4.757 4.320 0.021 0.000 0.255 191 K C -0.063 176.543 176.600 0.009 0.000 0.936 191 K CA -0.876 55.413 56.287 0.004 0.000 0.809 191 K CB 1.652 34.157 32.500 0.008 0.000 1.131 191 K HN -0.012 nan 8.250 nan 0.000 0.427 195 K N 1.952 122.138 120.400 -0.357 0.000 2.360 195 K HA 0.057 4.390 4.320 0.021 0.000 0.201 195 K C 0.845 177.165 176.600 -0.466 0.000 1.046 195 K CA 1.742 57.600 56.287 -0.714 0.000 0.945 195 K CB -0.215 32.014 32.500 -0.452 0.000 0.750 195 K HN 0.327 nan 8.250 nan 0.000 0.464 196 S N 1.129 116.699 115.700 -0.215 0.000 2.671 196 S HA 0.008 4.491 4.470 0.021 0.000 0.220 196 S C -0.148 174.438 174.600 -0.023 0.000 0.951 196 S CA -0.362 57.780 58.200 -0.098 0.000 0.932 196 S CB -0.154 63.009 63.200 -0.060 0.000 0.777 196 S HN 0.341 nan 8.310 nan 0.000 0.508 197 D N 2.311 122.723 120.400 0.020 0.000 2.350 197 D HA 0.144 4.797 4.640 0.021 0.000 0.249 197 D C -1.815 174.583 176.300 0.163 0.000 1.119 197 D CA -1.774 52.302 54.000 0.127 0.000 0.886 197 D CB 1.463 42.398 40.800 0.225 0.000 1.195 197 D HN -0.021 nan 8.370 nan 0.000 0.437 198 P HA -0.025 nan 4.420 nan 0.000 0.226 198 P C -0.141 177.197 177.300 0.063 0.000 1.153 198 P CA 0.650 63.791 63.100 0.068 0.000 0.777 198 P CB 0.195 31.917 31.700 0.037 0.000 0.794 199 N N -0.281 118.457 118.700 0.064 0.000 2.546 199 N HA 0.161 4.914 4.740 0.021 0.000 0.238 199 N C -1.872 173.593 175.510 -0.075 0.000 0.984 199 N CA -2.185 50.865 53.050 -0.001 0.000 0.935 199 N CB 1.215 39.692 38.487 -0.016 0.000 1.122 199 N HN -0.167 nan 8.380 nan 0.000 0.510 200 P HA -0.156 nan 4.420 nan 0.000 0.220 200 P C 0.411 177.310 177.300 -0.669 0.000 1.144 200 P CA 1.202 64.028 63.100 -0.455 0.000 0.800 200 P CB 0.244 31.824 31.700 -0.199 0.000 0.772 201 K N -0.821 119.374 120.400 -0.343 0.000 2.486 201 K HA 0.111 4.444 4.320 0.021 0.000 0.194 201 K C 1.928 178.381 176.600 -0.244 0.000 1.033 201 K CA 0.630 56.759 56.287 -0.264 0.000 1.004 201 K CB -0.255 32.158 32.500 -0.144 0.000 0.798 201 K HN 0.053 nan 8.250 nan 0.000 0.495 202 A N 0.691 123.360 122.820 -0.252 0.000 2.016 202 A HA -0.041 4.292 4.320 0.021 0.000 0.217 202 A C 0.620 178.194 177.584 -0.018 0.000 1.162 202 A CA 0.765 52.754 52.037 -0.081 0.000 0.662 202 A CB -0.206 18.820 19.000 0.044 0.000 0.812 202 A HN 0.342 nan 8.150 nan 0.000 0.450 203 Y N -2.993 117.292 120.300 -0.025 0.000 2.633 203 Y HA 0.798 5.361 4.550 0.021 0.000 0.339 203 Y C -0.714 175.164 175.900 -0.036 0.000 1.045 203 Y CA -2.177 55.906 58.100 -0.028 0.000 1.098 203 Y CB 0.929 39.373 38.460 -0.027 0.000 1.296 203 Y HN -0.083 nan 8.280 nan 0.000 0.494 204 I N 1.868 122.533 120.570 0.157 0.000 2.436 204 I HA 0.305 4.488 4.170 0.021 0.000 0.289 204 I C -0.513 175.685 176.117 0.135 0.000 1.010 204 I CA -0.678 60.665 61.300 0.073 0.000 1.098 204 I CB 2.200 40.197 38.000 -0.005 0.000 1.266 204 I HN 0.734 nan 8.210 nan 0.000 0.434 205 T N 5.859 120.487 114.554 0.123 0.000 2.909 205 T HA 0.341 4.704 4.350 0.021 0.000 0.286 205 T C 1.403 176.070 174.700 -0.054 0.000 1.002 205 T CA -0.433 61.700 62.100 0.055 0.000 1.074 205 T CB 1.231 70.150 68.868 0.084 0.000 0.984 205 T HN 0.429 nan 8.240 nan 0.000 0.495 206 L N 2.779 123.933 121.223 -0.115 0.000 2.353 206 L HA 0.019 4.371 4.340 0.021 0.000 0.220 206 L C 1.591 178.335 176.870 -0.209 0.000 1.133 206 L CA 1.148 55.872 54.840 -0.192 0.000 0.798 206 L CB -0.211 41.704 42.059 -0.240 0.000 0.922 206 L HN 0.581 nan 8.230 nan 0.000 0.445 207 L N -1.482 119.623 121.223 -0.197 0.000 2.728 207 L HA 0.154 4.507 4.340 0.021 0.000 0.238 207 L C -0.064 176.745 176.870 -0.102 0.000 1.143 207 L CA -0.357 54.355 54.840 -0.213 0.000 0.937 207 L CB 0.086 41.956 42.059 -0.316 0.000 1.225 207 L HN 0.021 nan 8.230 nan 0.000 0.507 208 D N 1.945 122.301 120.400 -0.074 0.000 2.425 208 D HA 0.066 4.719 4.640 0.021 0.000 0.247 208 D C -0.085 176.189 176.300 -0.044 0.000 1.147 208 D CA 0.123 54.096 54.000 -0.045 0.000 0.879 208 D CB 0.969 41.745 40.800 -0.040 0.000 1.179 208 D HN 0.174 nan 8.370 nan 0.000 0.456 209 D N 0.439 120.821 120.400 -0.030 0.000 2.339 209 D HA 0.225 4.878 4.640 0.021 0.000 0.245 209 D C 0.936 177.216 176.300 -0.035 0.000 1.115 209 D CA -0.658 53.327 54.000 -0.025 0.000 0.917 209 D CB 0.742 41.533 40.800 -0.016 0.000 1.192 209 D HN 0.198 nan 8.370 nan 0.000 0.428 210 A N 1.851 124.651 122.820 -0.034 0.000 2.042 210 A HA -0.316 4.017 4.320 0.021 0.000 0.222 210 A C 1.962 179.521 177.584 -0.041 0.000 1.167 210 A CA 2.415 54.428 52.037 -0.040 0.000 0.649 210 A CB -0.830 18.149 19.000 -0.034 0.000 0.809 210 A HN 0.762 nan 8.150 nan 0.000 0.457 211 K N -1.418 118.961 120.400 -0.035 0.000 2.137 211 K HA -0.035 4.298 4.320 0.021 0.000 0.202 211 K C 1.866 178.442 176.600 -0.040 0.000 1.052 211 K CA 1.596 57.862 56.287 -0.034 0.000 0.961 211 K CB -0.373 32.110 32.500 -0.027 0.000 0.741 211 K HN 0.291 nan 8.250 nan 0.000 0.452 212 T N 1.686 116.215 114.554 -0.043 0.000 2.746 212 T HA -0.082 4.281 4.350 0.021 0.000 0.267 212 T C 1.775 176.437 174.700 -0.064 0.000 1.039 212 T CA 1.665 63.733 62.100 -0.053 0.000 1.142 212 T CB -0.240 68.596 68.868 -0.053 0.000 0.866 212 T HN 0.184 nan 8.240 nan 0.000 0.444 213 I N 0.948 121.481 120.570 -0.062 0.000 2.127 213 I HA -0.217 3.966 4.170 0.021 0.000 0.241 213 I C 2.709 178.784 176.117 -0.071 0.000 1.075 213 I CA 1.591 62.849 61.300 -0.070 0.000 1.334 213 I CB -0.474 37.484 38.000 -0.071 0.000 1.040 213 I HN 0.287 nan 8.210 nan 0.000 0.405 214 E N 1.325 121.487 120.200 -0.063 0.000 2.049 214 E HA -0.257 4.106 4.350 0.021 0.000 0.198 214 E C 2.232 178.801 176.600 -0.052 0.000 1.007 214 E CA 1.528 57.893 56.400 -0.058 0.000 0.809 214 E CB 0.109 29.781 29.700 -0.046 0.000 0.749 214 E HN 0.342 nan 8.360 nan 0.000 0.450 215 K N 0.372 120.743 120.400 -0.049 0.000 2.057 215 K HA -0.170 4.162 4.320 0.021 0.000 0.207 215 K C 2.210 178.777 176.600 -0.056 0.000 1.049 215 K CA 1.142 57.402 56.287 -0.046 0.000 0.931 215 K CB -0.197 32.276 32.500 -0.045 0.000 0.714 215 K HN 0.039 nan 8.250 nan 0.000 0.440 216 K N 0.690 121.048 120.400 -0.070 0.000 2.097 216 K HA -0.037 4.296 4.320 0.021 0.000 0.206 216 K C 2.099 178.657 176.600 -0.071 0.000 1.049 216 K CA 0.897 57.133 56.287 -0.083 0.000 0.933 216 K CB 0.016 32.453 32.500 -0.105 0.000 0.717 216 K HN 0.046 nan 8.250 nan 0.000 0.442 217 I N 1.343 121.872 120.570 -0.069 0.000 2.439 217 I HA -0.215 3.968 4.170 0.021 0.000 0.251 217 I C 1.685 177.774 176.117 -0.047 0.000 1.139 217 I CA 1.359 62.619 61.300 -0.067 0.000 1.438 217 I CB -0.587 37.358 38.000 -0.092 0.000 1.085 217 I HN 0.173 nan 8.210 nan 0.000 0.427 218 K N 0.793 121.170 120.400 -0.038 0.000 2.217 218 K HA 0.000 4.333 4.320 0.021 0.000 0.202 218 K C 1.084 177.677 176.600 -0.012 0.000 1.051 218 K CA 0.486 56.763 56.287 -0.016 0.000 0.952 218 K CB 0.120 32.612 32.500 -0.014 0.000 0.736 218 K HN 0.326 nan 8.250 nan 0.000 0.453 225 E N 1.386 121.628 120.200 0.070 0.000 2.076 225 E HA 0.096 4.459 4.350 0.021 0.000 0.190 225 E C 1.483 178.052 176.600 -0.052 0.000 0.979 225 E CA 1.288 57.702 56.400 0.024 0.000 0.807 225 E CB -0.046 29.683 29.700 0.047 0.000 0.761 225 E HN 0.601 nan 8.360 nan 0.000 0.454 226 G N 1.111 109.836 108.800 -0.125 0.000 2.175 226 G HA2 -0.253 3.719 3.960 0.021 0.000 0.244 226 G HA3 -0.253 3.719 3.960 0.021 0.000 0.244 226 G C 0.449 175.032 174.900 -0.529 0.000 0.982 226 G CA 0.752 45.505 45.100 -0.580 0.000 0.641 226 G HN 0.498 nan 8.290 nan 0.000 0.527 227 T N -0.514 113.953 114.554 -0.145 0.000 2.824 227 T HA 0.660 5.023 4.350 0.021 0.000 0.280 227 T C 0.406 175.146 174.700 0.066 0.000 0.995 227 T CA -1.013 61.054 62.100 -0.054 0.000 1.009 227 T CB 1.322 70.173 68.868 -0.029 0.000 0.955 227 T HN 0.415 nan 8.240 nan 0.000 0.452 228 I N 4.135 124.699 120.570 -0.011 0.000 2.270 228 I HA 0.343 4.526 4.170 0.021 0.000 0.300 228 I C 0.817 176.888 176.117 -0.075 0.000 1.186 228 I CA 0.301 61.516 61.300 -0.142 0.000 1.431 228 I CB -1.335 36.450 38.000 -0.359 0.000 1.485 228 I HN 0.671 nan 8.210 nan 0.000 0.650 229 R N 3.608 124.085 120.500 -0.038 0.000 2.651 229 R HA 0.338 4.691 4.340 0.021 0.000 0.278 229 R C -1.226 175.097 176.300 0.038 0.000 1.010 229 R CA -0.735 55.376 56.100 0.018 0.000 0.896 229 R CB 2.815 33.129 30.300 0.024 0.000 1.211 229 R HN 0.301 nan 8.270 nan 0.000 0.456 238 I N 2.781 123.226 120.570 -0.207 0.000 2.264 238 I HA -0.077 4.105 4.170 0.021 0.000 0.248 238 I C 2.587 178.619 176.117 -0.142 0.000 1.111 238 I CA 1.775 62.933 61.300 -0.236 0.000 1.382 238 I CB -1.060 36.750 38.000 -0.317 0.000 1.060 238 I HN 0.164 nan 8.210 nan 0.000 0.418 239 S N 0.796 116.371 115.700 -0.208 0.000 2.447 239 S HA -0.148 4.335 4.470 0.021 0.000 0.233 239 S C 1.751 176.297 174.600 -0.090 0.000 1.006 239 S CA 1.195 59.202 58.200 -0.321 0.000 0.957 239 S CB -0.313 62.474 63.200 -0.689 0.000 0.773 239 S HN 0.484 nan 8.310 nan 0.000 0.507 240 N N 1.204 119.876 118.700 -0.047 0.000 2.251 240 N HA 0.041 4.794 4.740 0.021 0.000 0.181 240 N C 1.423 176.987 175.510 0.089 0.000 1.019 240 N CA 0.616 53.682 53.050 0.027 0.000 0.862 240 N CB -0.323 38.163 38.487 -0.003 0.000 0.992 240 N HN 0.079 nan 8.380 nan 0.000 0.429 241 L N 0.783 122.069 121.223 0.105 0.000 2.131 241 L HA -0.021 4.332 4.340 0.021 0.000 0.210 241 L C 2.001 179.074 176.870 0.339 0.000 1.092 241 L CA 1.110 56.071 54.840 0.201 0.000 0.759 241 L CB -1.039 41.211 42.059 0.318 0.000 0.903 241 L HN 0.323 nan 8.230 nan 0.000 0.435 242 L N -1.169 120.258 121.223 0.340 0.000 2.072 242 L HA -0.158 4.194 4.340 0.021 0.000 0.205 242 L C 2.226 179.272 176.870 0.294 0.000 1.079 242 L CA 0.655 55.721 54.840 0.376 0.000 0.752 242 L CB -0.351 41.901 42.059 0.322 0.000 0.906 242 L HN 0.279 nan 8.230 nan 0.000 0.436 243 N N 0.250 119.104 118.700 0.256 0.000 2.166 243 N HA -0.135 4.618 4.740 0.021 0.000 0.186 243 N C 1.819 177.421 175.510 0.153 0.000 1.019 243 N CA 1.287 54.453 53.050 0.194 0.000 0.856 243 N CB -0.123 38.473 38.487 0.182 0.000 0.993 243 N HN 0.282 nan 8.380 nan 0.000 0.426 244 I N -0.659 119.999 120.570 0.147 0.000 2.202 244 I HA -0.278 3.905 4.170 0.021 0.000 0.242 244 I C 1.972 178.166 176.117 0.129 0.000 1.091 244 I CA 0.902 62.263 61.300 0.102 0.000 1.368 244 I CB -0.373 37.660 38.000 0.056 0.000 1.058 244 I HN 0.079 nan 8.210 nan 0.000 0.410 245 Y N 2.192 122.512 120.300 0.035 0.000 2.097 245 Y HA -0.333 4.229 4.550 0.020 0.000 0.282 245 Y C 3.075 179.005 175.900 0.049 0.000 1.152 245 Y CA 1.641 59.749 58.100 0.014 0.000 1.136 245 Y CB -0.678 37.794 38.460 0.020 0.000 0.975 245 Y HN 0.279 nan 8.280 nan 0.000 0.498 246 S N -1.590 114.305 115.700 0.325 0.000 2.383 246 S HA -0.164 4.319 4.470 0.021 0.000 0.227 246 S C 1.918 176.597 174.600 0.133 0.000 1.026 246 S CA 1.660 59.975 58.200 0.191 0.000 0.981 246 S CB -1.223 62.042 63.200 0.108 0.000 0.818 246 S HN 0.554 nan 8.310 nan 0.000 0.472 247 T N 2.359 116.977 114.554 0.108 0.000 2.777 247 T HA 0.145 4.508 4.350 0.021 0.000 0.266 247 T C 1.865 176.607 174.700 0.070 0.000 1.040 247 T CA 1.129 63.267 62.100 0.064 0.000 1.141 247 T CB -0.596 68.294 68.868 0.037 0.000 0.868 247 T HN 0.307 nan 8.240 nan 0.000 0.444 248 L N 1.623 122.899 121.223 0.090 0.000 2.217 248 L HA 0.022 4.374 4.340 0.021 0.000 0.211 248 L C 2.876 179.796 176.870 0.083 0.000 1.107 248 L CA 1.478 56.364 54.840 0.078 0.000 0.783 248 L CB -0.574 41.508 42.059 0.038 0.000 0.919 248 L HN 0.479 nan 8.230 nan 0.000 0.442 249 S N -1.663 114.117 115.700 0.134 0.000 2.502 249 S HA 0.171 4.654 4.470 0.021 0.000 0.215 249 S C 1.557 176.227 174.600 0.117 0.000 1.009 249 S CA 0.505 58.795 58.200 0.152 0.000 0.908 249 S CB 0.935 64.311 63.200 0.293 0.000 0.801 249 S HN 0.474 nan 8.310 nan 0.000 0.505 250 G N 1.074 109.933 108.800 0.100 0.000 2.195 250 G HA2 -0.241 3.732 3.960 0.021 0.000 0.246 250 G HA3 -0.241 3.732 3.960 0.021 0.000 0.246 250 G C -0.080 174.856 174.900 0.060 0.000 0.984 250 G CA 0.188 45.329 45.100 0.068 0.000 0.633 250 G HN 0.675 nan 8.290 nan 0.000 0.525 251 Q N 0.908 120.754 119.800 0.076 0.000 2.312 251 Q HA 0.569 4.922 4.340 0.021 0.000 0.236 251 Q C 0.588 176.608 176.000 0.033 0.000 0.965 251 Q CA 0.148 55.980 55.803 0.048 0.000 0.894 251 Q CB 1.287 30.051 28.738 0.044 0.000 1.225 251 Q HN 0.701 nan 8.270 nan 0.000 0.478 252 S N 0.059 115.765 115.700 0.011 0.000 2.610 252 S HA 0.254 4.737 4.470 0.021 0.000 0.273 252 S C 0.932 175.525 174.600 -0.012 0.000 1.274 252 S CA -0.700 57.496 58.200 -0.006 0.000 1.023 252 S CB 0.536 63.727 63.200 -0.015 0.000 0.962 252 S HN 0.654 nan 8.310 nan 0.000 0.523 253 I N 1.273 121.823 120.570 -0.033 0.000 2.502 253 I HA -0.213 3.970 4.170 0.021 0.000 0.258 253 I C 1.902 178.011 176.117 -0.013 0.000 1.172 253 I CA 1.391 62.674 61.300 -0.029 0.000 1.430 253 I CB -0.334 37.592 38.000 -0.122 0.000 1.086 253 I HN 0.698 nan 8.210 nan 0.000 0.440 254 E N 0.233 120.419 120.200 -0.025 0.000 2.122 254 E HA -0.143 4.220 4.350 0.021 0.000 0.190 254 E C 1.897 178.497 176.600 -0.000 0.000 0.977 254 E CA 0.503 56.897 56.400 -0.010 0.000 0.820 254 E CB -0.221 29.467 29.700 -0.020 0.000 0.770 254 E HN 0.359 nan 8.360 nan 0.000 0.462 255 E N 0.541 120.737 120.200 -0.005 0.000 2.086 255 E HA -0.204 4.159 4.350 0.021 0.000 0.200 255 E C 1.779 178.378 176.600 -0.001 0.000 1.012 255 E CA 1.281 57.676 56.400 -0.007 0.000 0.812 255 E CB -0.110 29.585 29.700 -0.008 0.000 0.743 255 E HN 0.201 nan 8.360 nan 0.000 0.453 256 L N 0.002 121.235 121.223 0.017 0.000 2.131 256 L HA -0.099 4.254 4.340 0.021 0.000 0.206 256 L C 2.361 179.342 176.870 0.184 0.000 1.087 256 L CA 0.795 55.691 54.840 0.093 0.000 0.767 256 L CB -0.192 41.885 42.059 0.029 0.000 0.917 256 L HN 0.111 nan 8.230 nan 0.000 0.441 257 E N 0.162 120.418 120.200 0.094 0.000 2.118 257 E HA -0.215 4.148 4.350 0.021 0.000 0.195 257 E C 2.360 178.997 176.600 0.062 0.000 0.992 257 E CA 1.099 57.546 56.400 0.077 0.000 0.804 257 E CB 0.112 29.840 29.700 0.047 0.000 0.741 257 E HN 0.347 nan 8.360 nan 0.000 0.458 258 R N 0.022 120.540 120.500 0.030 0.000 2.092 258 R HA -0.135 4.218 4.340 0.021 0.000 0.231 258 R C 2.395 178.678 176.300 -0.028 0.000 1.119 258 R CA 1.187 57.288 56.100 0.002 0.000 0.970 258 R CB -0.181 30.112 30.300 -0.011 0.000 0.864 258 R HN 0.180 nan 8.270 nan 0.000 0.440 259 Q N -0.313 119.451 119.800 -0.059 0.000 2.170 259 Q HA -0.134 4.218 4.340 0.021 0.000 0.203 259 Q C 0.121 175.900 176.000 -0.368 0.000 0.976 259 Q CA 1.382 57.039 55.803 -0.244 0.000 0.858 259 Q CB 0.276 28.799 28.738 -0.357 0.000 0.907 259 Q HN 0.377 nan 8.270 nan 0.000 0.433 260 Y N -0.781 119.531 120.300 0.019 0.000 2.736 260 Y HA 0.165 4.728 4.550 0.020 0.000 0.293 260 Y C 0.896 176.794 175.900 -0.002 0.000 1.062 260 Y CA -0.354 57.765 58.100 0.032 0.000 1.247 260 Y CB 0.465 38.960 38.460 0.058 0.000 1.200 260 Y HN 0.121 nan 8.280 nan 0.000 0.552 261 E N 1.040 121.285 120.200 0.074 0.000 2.118 261 E HA -0.127 4.236 4.350 0.021 0.000 0.195 261 E C 1.981 178.602 176.600 0.034 0.000 0.992 261 E CA 1.783 58.209 56.400 0.043 0.000 0.804 261 E CB -0.163 29.546 29.700 0.014 0.000 0.741 261 E HN 0.471 nan 8.360 nan 0.000 0.458 262 G N -0.506 108.316 108.800 0.037 0.000 3.735 262 G HA2 0.128 4.101 3.960 0.021 0.000 0.283 262 G HA3 0.128 4.101 3.960 0.021 0.000 0.283 262 G C -0.169 174.749 174.900 0.029 0.000 1.007 262 G CA -0.534 44.577 45.100 0.018 0.000 0.821 262 G HN -0.121 nan 8.290 nan 0.000 0.505 263 K N 0.565 121.013 120.400 0.080 0.000 2.106 263 K HA 0.582 4.915 4.320 0.021 0.000 0.246 263 K C 0.525 177.156 176.600 0.052 0.000 0.987 263 K CA -0.493 55.869 56.287 0.125 0.000 0.904 263 K CB 1.732 34.423 32.500 0.318 0.000 1.071 263 K HN 0.088 nan 8.250 nan 0.000 0.453 264 G N -0.108 108.721 108.800 0.047 0.000 2.522 264 G HA2 0.219 4.192 3.960 0.021 0.000 0.304 264 G HA3 0.219 4.192 3.960 0.021 0.000 0.304 264 G C 0.143 175.087 174.900 0.073 0.000 1.210 264 G CA -0.275 44.789 45.100 -0.060 0.000 0.960 264 G HN 0.422 nan 8.290 nan 0.000 0.497 265 Y N 0.672 120.994 120.300 0.037 0.000 2.352 265 Y HA -0.030 4.533 4.550 0.021 0.000 0.292 265 Y C 2.809 178.790 175.900 0.135 0.000 1.136 265 Y CA 0.636 58.781 58.100 0.075 0.000 1.227 265 Y CB -0.959 37.523 38.460 0.038 0.000 0.991 265 Y HN 0.517 nan 8.280 nan 0.000 0.545 266 G N 0.239 109.179 108.800 0.234 0.000 2.459 266 G HA2 -0.236 3.736 3.960 0.021 0.000 0.217 266 G HA3 -0.236 3.736 3.960 0.021 0.000 0.217 266 G C 1.810 176.804 174.900 0.157 0.000 1.183 266 G CA 2.111 47.307 45.100 0.160 0.000 0.776 266 G HN 0.390 nan 8.290 nan 0.000 0.552 267 V N -2.046 117.980 119.914 0.187 0.000 2.719 267 V HA 0.110 4.243 4.120 0.021 0.000 0.252 267 V C 2.379 178.629 176.094 0.259 0.000 1.065 267 V CA 1.604 64.028 62.300 0.206 0.000 1.086 267 V CB -0.722 31.241 31.823 0.233 0.000 0.700 267 V HN 0.206 nan 8.190 nan 0.000 0.467 268 F N 1.758 121.757 119.950 0.083 0.000 2.113 268 F HA 0.004 4.542 4.527 0.020 0.000 0.297 268 F C 2.343 178.146 175.800 0.005 0.000 1.103 268 F CA 2.134 60.064 58.000 -0.117 0.000 1.248 268 F CB -0.275 38.561 39.000 -0.274 0.000 0.999 268 F HN 0.028 nan 8.300 nan 0.000 0.475 269 K N 0.112 120.530 120.400 0.029 0.000 2.057 269 K HA -0.083 4.250 4.320 0.021 0.000 0.206 269 K C 2.313 178.851 176.600 -0.103 0.000 1.050 269 K CA 1.072 57.310 56.287 -0.082 0.000 0.935 269 K CB -0.525 32.001 32.500 0.043 0.000 0.715 269 K HN 0.344 nan 8.250 nan 0.000 0.439 270 A N 1.822 124.632 122.820 -0.016 0.000 1.933 270 A HA -0.217 4.115 4.320 0.021 0.000 0.218 270 A C 1.702 179.259 177.584 -0.045 0.000 1.175 270 A CA 1.880 53.909 52.037 -0.013 0.000 0.628 270 A CB -0.362 18.661 19.000 0.038 0.000 0.814 270 A HN 0.186 nan 8.150 nan 0.000 0.444 271 D N -0.632 119.751 120.400 -0.028 0.000 2.123 271 D HA -0.092 4.561 4.640 0.021 0.000 0.200 271 D C 1.880 178.009 176.300 -0.284 0.000 0.976 271 D CA 1.187 55.172 54.000 -0.026 0.000 0.831 271 D CB -0.291 40.647 40.800 0.230 0.000 0.974 271 D HN 0.337 nan 8.370 nan 0.000 0.469 272 L N 1.060 121.987 121.223 -0.493 0.000 2.083 272 L HA -0.034 4.319 4.340 0.021 0.000 0.209 272 L C 2.046 178.660 176.870 -0.427 0.000 1.083 272 L CA 1.624 56.017 54.840 -0.745 0.000 0.752 272 L CB -0.716 40.903 42.059 -0.733 0.000 0.899 272 L HN -0.066 nan 8.230 nan 0.000 0.433 273 A N -1.434 121.225 122.820 -0.269 0.000 2.015 273 A HA -0.162 4.171 4.320 0.021 0.000 0.219 273 A C 2.147 179.640 177.584 -0.151 0.000 1.163 273 A CA 1.288 53.220 52.037 -0.175 0.000 0.646 273 A CB -0.409 18.521 19.000 -0.118 0.000 0.806 273 A HN 0.541 nan 8.150 nan 0.000 0.448 274 Q N -0.601 119.106 119.800 -0.154 0.000 2.137 274 Q HA -0.064 4.289 4.340 0.021 0.000 0.198 274 Q C 2.377 178.302 176.000 -0.125 0.000 0.960 274 Q CA 1.630 57.366 55.803 -0.111 0.000 0.847 274 Q CB -0.851 27.842 28.738 -0.075 0.000 0.915 274 Q HN 0.661 nan 8.270 nan 0.000 0.448 275 V N -1.227 118.568 119.914 -0.198 0.000 2.667 275 V HA -0.090 4.043 4.120 0.021 0.000 0.252 275 V C 1.918 177.924 176.094 -0.147 0.000 1.065 275 V CA 1.156 63.346 62.300 -0.182 0.000 1.083 275 V CB -0.283 31.370 31.823 -0.283 0.000 0.692 275 V HN 0.079 nan 8.190 nan 0.000 0.468 276 V N 0.266 120.080 119.914 -0.166 0.000 2.407 276 V HA -0.075 4.058 4.120 0.021 0.000 0.245 276 V C 2.454 178.490 176.094 -0.098 0.000 1.041 276 V CA 2.308 64.534 62.300 -0.123 0.000 1.040 276 V CB -0.376 31.370 31.823 -0.128 0.000 0.671 276 V HN 0.487 nan 8.190 nan 0.000 0.455 277 I N -0.258 120.256 120.570 -0.093 0.000 2.315 277 I HA -0.161 4.022 4.170 0.021 0.000 0.248 277 I C 2.576 178.658 176.117 -0.059 0.000 1.117 277 I CA 1.100 62.356 61.300 -0.072 0.000 1.404 277 I CB -0.232 37.730 38.000 -0.063 0.000 1.071 277 I HN 0.253 nan 8.210 nan 0.000 0.419 278 E N 0.366 120.532 120.200 -0.057 0.000 2.106 278 E HA -0.140 4.223 4.350 0.021 0.000 0.192 278 E C 2.274 178.854 176.600 -0.034 0.000 0.984 278 E CA 1.412 57.790 56.400 -0.038 0.000 0.806 278 E CB -0.490 29.191 29.700 -0.032 0.000 0.750 278 E HN 0.399 nan 8.360 nan 0.000 0.458 279 T N 1.288 115.814 114.554 -0.047 0.000 2.737 279 T HA -0.039 4.324 4.350 0.021 0.000 0.265 279 T C 1.947 176.592 174.700 -0.091 0.000 1.038 279 T CA 0.827 62.900 62.100 -0.047 0.000 1.144 279 T CB -0.146 68.699 68.868 -0.037 0.000 0.866 279 T HN 0.116 nan 8.240 nan 0.000 0.434 280 L N 0.246 121.403 121.223 -0.111 0.000 2.395 280 L HA 0.124 4.477 4.340 0.021 0.000 0.218 280 L C 2.816 179.639 176.870 -0.078 0.000 1.130 280 L CA 0.506 55.267 54.840 -0.133 0.000 0.826 280 L CB -0.472 41.508 42.059 -0.132 0.000 0.941 280 L HN 0.138 nan 8.230 nan 0.000 0.451 281 R N 0.731 121.202 120.500 -0.048 0.000 2.070 281 R HA -0.126 4.227 4.340 0.021 0.000 0.233 281 R C -0.289 176.013 176.300 0.003 0.000 1.137 281 R CA 1.675 57.764 56.100 -0.019 0.000 0.945 281 R CB -1.061 29.230 30.300 -0.015 0.000 0.845 281 R HN 0.286 nan 8.270 nan 0.000 0.430 282 P HA -0.121 nan 4.420 nan 0.000 0.216 282 P C 1.518 178.842 177.300 0.040 0.000 1.153 282 P CA 1.296 64.414 63.100 0.029 0.000 0.844 282 P CB -0.175 31.542 31.700 0.029 0.000 0.787 283 I N -0.183 120.385 120.570 -0.002 0.000 2.127 283 I HA -0.270 3.913 4.170 0.021 0.000 0.241 283 I C 2.729 178.867 176.117 0.035 0.000 1.075 283 I CA 1.732 63.023 61.300 -0.015 0.000 1.334 283 I CB -0.898 37.015 38.000 -0.145 0.000 1.040 283 I HN -0.004 nan 8.210 nan 0.000 0.405 284 Q N 0.284 120.094 119.800 0.017 0.000 2.167 284 Q HA -0.231 4.122 4.340 0.021 0.000 0.202 284 Q C 2.203 178.337 176.000 0.222 0.000 0.970 284 Q CA 1.486 57.338 55.803 0.082 0.000 0.855 284 Q CB -0.071 28.708 28.738 0.068 0.000 0.911 284 Q HN 0.499 nan 8.270 nan 0.000 0.438 285 E N 0.778 121.055 120.200 0.128 0.000 2.150 285 E HA -0.207 4.156 4.350 0.021 0.000 0.193 285 E C 1.638 178.245 176.600 0.010 0.000 0.985 285 E CA 0.822 57.260 56.400 0.063 0.000 0.814 285 E CB 0.089 29.808 29.700 0.032 0.000 0.752 285 E HN 0.305 nan 8.360 nan 0.000 0.466 286 R N -0.539 120.039 120.500 0.131 0.000 2.093 286 R HA -0.083 4.270 4.340 0.021 0.000 0.224 286 R C 2.432 178.904 176.300 0.286 0.000 1.101 286 R CA 1.139 57.367 56.100 0.213 0.000 0.979 286 R CB -0.618 29.846 30.300 0.274 0.000 0.877 286 R HN 0.259 nan 8.270 nan 0.000 0.441 287 Y N 1.466 121.831 120.300 0.108 0.000 2.193 287 Y HA -0.291 4.271 4.550 0.021 0.000 0.285 287 Y C 1.736 177.606 175.900 -0.050 0.000 1.166 287 Y CA 1.841 59.956 58.100 0.026 0.000 1.181 287 Y CB -0.273 38.083 38.460 -0.174 0.000 0.976 287 Y HN 0.133 nan 8.280 nan 0.000 0.520 288 H N -1.916 117.135 119.070 -0.032 0.000 2.436 288 H HA -0.075 4.494 4.556 0.022 0.000 0.294 288 H C 1.963 177.190 175.328 -0.168 0.000 1.048 288 H CA 1.439 57.384 56.048 -0.172 0.000 1.353 288 H CB -0.059 29.633 29.762 -0.117 0.000 1.414 288 H HN 0.370 nan 8.280 nan 0.000 0.536 289 H N -0.730 118.350 119.070 0.017 0.000 2.326 289 H HA -0.100 4.469 4.556 0.021 0.000 0.301 289 H C 0.490 175.719 175.328 -0.165 0.000 1.081 289 H CA 0.580 56.558 56.048 -0.117 0.000 1.334 289 H CB -0.640 28.985 29.762 -0.228 0.000 1.385 289 H HN 0.303 nan 8.280 nan 0.000 0.504 293 S N 0.776 116.494 115.700 0.029 0.000 2.545 293 S HA 0.144 4.627 4.470 0.021 0.000 0.275 293 S C 0.730 175.366 174.600 0.060 0.000 1.299 293 S CA -0.090 58.115 58.200 0.010 0.000 1.048 293 S CB 1.097 64.253 63.200 -0.074 0.000 0.938 293 S HN 0.205 nan 8.310 nan 0.000 0.496 294 E N 1.925 122.147 120.200 0.037 0.000 2.511 294 E HA -0.009 4.353 4.350 0.021 0.000 0.196 294 E C 1.217 177.866 176.600 0.081 0.000 1.066 294 E CA 0.154 56.584 56.400 0.050 0.000 0.871 294 E CB 0.211 29.929 29.700 0.029 0.000 0.863 294 E HN 0.577 nan 8.360 nan 0.000 0.520 295 E N 0.220 120.482 120.200 0.104 0.000 2.358 295 E HA -0.129 4.233 4.350 0.021 0.000 0.195 295 E C 1.815 178.606 176.600 0.319 0.000 1.010 295 E CA 0.188 56.693 56.400 0.176 0.000 0.856 295 E CB 0.191 29.962 29.700 0.120 0.000 0.795 295 E HN 0.235 nan 8.360 nan 0.000 0.504 296 L N 1.607 123.030 121.223 0.333 0.000 1.994 296 L HA -0.165 4.188 4.340 0.021 0.000 0.208 296 L C 1.715 178.649 176.870 0.107 0.000 1.071 296 L CA 1.852 56.846 54.840 0.257 0.000 0.745 296 L CB -0.412 41.774 42.059 0.212 0.000 0.892 296 L HN -0.048 nan 8.230 nan 0.000 0.431 297 D N -0.771 119.683 120.400 0.090 0.000 2.182 297 D HA -0.200 4.452 4.640 0.021 0.000 0.201 297 D C 2.304 178.640 176.300 0.061 0.000 0.986 297 D CA 1.007 55.041 54.000 0.057 0.000 0.847 297 D CB 0.100 40.929 40.800 0.048 0.000 0.942 297 D HN 0.258 nan 8.370 nan 0.000 0.467 298 R N -0.092 120.457 120.500 0.082 0.000 2.153 298 R HA -0.006 4.346 4.340 0.021 0.000 0.218 298 R C 2.291 178.637 176.300 0.077 0.000 1.072 298 R CA 0.215 56.361 56.100 0.076 0.000 0.990 298 R CB -0.014 30.337 30.300 0.084 0.000 0.889 298 R HN -0.007 nan 8.270 nan 0.000 0.452 299 V N 0.420 120.386 119.914 0.087 0.000 2.591 299 V HA -0.129 4.004 4.120 0.021 0.000 0.249 299 V C 1.837 177.952 176.094 0.034 0.000 1.053 299 V CA 1.375 63.710 62.300 0.057 0.000 1.068 299 V CB -0.160 31.673 31.823 0.018 0.000 0.689 299 V HN 0.291 nan 8.190 nan 0.000 0.462 300 L N -0.639 120.602 121.223 0.031 0.000 2.341 300 L HA -0.032 4.321 4.340 0.021 0.000 0.214 300 L C 2.082 178.994 176.870 0.068 0.000 1.115 300 L CA 0.781 55.648 54.840 0.045 0.000 0.820 300 L CB -0.426 41.646 42.059 0.021 0.000 0.944 300 L HN 0.295 nan 8.230 nan 0.000 0.452 301 D N 0.000 120.435 120.400 0.057 0.000 2.123 301 D HA -0.149 4.504 4.640 0.021 0.000 0.200 301 D C 2.125 178.458 176.300 0.055 0.000 0.976 301 D CA 0.888 54.921 54.000 0.056 0.000 0.831 301 D CB 0.122 40.950 40.800 0.047 0.000 0.974 301 D HN 0.218 nan 8.370 nan 0.000 0.469 302 E N 0.292 120.523 120.200 0.052 0.000 2.051 302 E HA -0.111 4.252 4.350 0.021 0.000 0.192 302 E C 2.121 178.746 176.600 0.041 0.000 0.991 302 E CA 1.067 57.493 56.400 0.043 0.000 0.799 302 E CB -0.256 29.470 29.700 0.043 0.000 0.748 302 E HN 0.271 nan 8.360 nan 0.000 0.449 303 G N 0.735 109.570 108.800 0.059 0.000 2.432 303 G HA2 -0.204 3.769 3.960 0.021 0.000 0.219 303 G HA3 -0.204 3.769 3.960 0.021 0.000 0.219 303 G C 1.592 176.520 174.900 0.047 0.000 1.135 303 G CA 0.957 46.101 45.100 0.073 0.000 0.767 303 G HN 0.347 nan 8.290 nan 0.000 0.550 304 A N 0.135 123.011 122.820 0.093 0.000 2.021 304 A HA 0.220 4.553 4.320 0.021 0.000 0.216 304 A C 2.063 179.667 177.584 0.032 0.000 1.163 304 A CA 1.400 53.488 52.037 0.083 0.000 0.676 304 A CB -0.126 18.961 19.000 0.146 0.000 0.818 304 A HN 0.401 nan 8.150 nan 0.000 0.453 305 E N 0.185 120.405 120.200 0.033 0.000 2.028 305 E HA -0.151 4.212 4.350 0.021 0.000 0.191 305 E C 1.900 178.511 176.600 0.017 0.000 0.988 305 E CA 1.095 57.511 56.400 0.027 0.000 0.799 305 E CB -0.087 29.630 29.700 0.029 0.000 0.755 305 E HN 0.498 nan 8.360 nan 0.000 0.447 306 K N 0.309 120.713 120.400 0.007 0.000 2.032 306 K HA -0.179 4.154 4.320 0.021 0.000 0.209 306 K C 2.180 178.799 176.600 0.031 0.000 1.048 306 K CA 1.250 57.544 56.287 0.011 0.000 0.927 306 K CB -0.203 32.290 32.500 -0.012 0.000 0.712 306 K HN 0.053 nan 8.250 nan 0.000 0.441 307 A N 1.592 124.384 122.820 -0.046 0.000 1.873 307 A HA -0.194 4.138 4.320 0.021 0.000 0.215 307 A C 1.888 179.510 177.584 0.064 0.000 1.186 307 A CA 1.800 53.808 52.037 -0.049 0.000 0.616 307 A CB -0.781 17.795 19.000 -0.707 0.000 0.823 307 A HN 0.358 nan 8.150 nan 0.000 0.442 308 N N -1.082 117.634 118.700 0.027 0.000 2.149 308 N HA -0.174 4.579 4.740 0.021 0.000 0.188 308 N C 2.117 177.640 175.510 0.022 0.000 1.019 308 N CA 1.119 54.195 53.050 0.044 0.000 0.857 308 N CB -0.093 38.422 38.487 0.047 0.000 0.997 308 N HN 0.327 nan 8.380 nan 0.000 0.426 309 R N 0.585 121.101 120.500 0.028 0.000 2.075 309 R HA -0.080 4.273 4.340 0.021 0.000 0.230 309 R C 1.991 178.298 176.300 0.012 0.000 1.140 309 R CA 1.193 57.305 56.100 0.020 0.000 0.928 309 R CB -0.822 29.496 30.300 0.029 0.000 0.834 309 R HN 0.122 nan 8.270 nan 0.000 0.429 310 V N 1.104 121.048 119.914 0.050 0.000 2.332 310 V HA -0.258 3.875 4.120 0.021 0.000 0.248 310 V C 2.520 178.551 176.094 -0.105 0.000 1.055 310 V CA 2.008 64.331 62.300 0.038 0.000 1.038 310 V CB -0.769 31.172 31.823 0.196 0.000 0.651 310 V HN 0.479 nan 8.190 nan 0.000 0.450 311 A N -1.227 121.497 122.820 -0.160 0.000 1.897 311 A HA -0.174 4.159 4.320 0.021 0.000 0.215 311 A C 2.490 179.950 177.584 -0.206 0.000 1.181 311 A CA 1.936 53.764 52.037 -0.349 0.000 0.620 311 A CB -0.704 18.072 19.000 -0.373 0.000 0.821 311 A HN 0.454 nan 8.150 nan 0.000 0.443 312 S N -0.427 115.210 115.700 -0.104 0.000 2.383 312 S HA -0.095 4.388 4.470 0.021 0.000 0.229 312 S C 1.227 175.781 174.600 -0.076 0.000 1.030 312 S CA 1.211 59.370 58.200 -0.069 0.000 1.002 312 S CB -0.277 62.904 63.200 -0.031 0.000 0.829 312 S HN 0.690 nan 8.310 nan 0.000 0.467 316 R N 1.396 121.852 120.500 -0.072 0.000 2.193 316 R HA 0.169 4.522 4.340 0.021 0.000 0.213 316 R C 1.138 177.400 176.300 -0.063 0.000 1.055 316 R CA 0.769 56.836 56.100 -0.056 0.000 0.995 316 R CB -0.038 30.236 30.300 -0.043 0.000 0.893 316 R HN 0.350 nan 8.270 nan 0.000 0.459 320 Q N 2.594 122.354 119.800 -0.066 0.000 2.152 320 Q HA -0.040 4.313 4.340 0.021 0.000 0.206 320 Q C 0.836 176.788 176.000 -0.081 0.000 0.985 320 Q CA 1.814 57.582 55.803 -0.058 0.000 0.863 320 Q CB -0.125 28.584 28.738 -0.049 0.000 0.904 320 Q HN 0.266 nan 8.270 nan 0.000 0.422 324 L N 1.326 122.544 121.223 -0.009 0.000 2.397 324 L HA 0.460 4.813 4.340 0.021 0.000 0.271 324 L C 1.724 178.597 176.870 0.005 0.000 1.148 324 L CA 1.039 55.885 54.840 0.010 0.000 0.825 324 L CB 0.797 42.868 42.059 0.020 0.000 1.117 324 L HN 0.494 nan 8.230 nan 0.000 0.456 325 G N 4.403 113.209 108.800 0.011 0.000 2.651 325 G HA2 -0.309 3.663 3.960 0.021 0.000 0.315 325 G HA3 -0.309 3.663 3.960 0.021 0.000 0.315 325 G C 0.087 174.987 174.900 0.001 0.000 1.258 325 G CA 0.361 45.464 45.100 0.006 0.000 1.002 325 G HN 0.698 nan 8.290 nan 0.000 0.551 326 R N 0.000 120.498 120.500 -0.003 0.000 2.786 326 R HA 0.000 4.353 4.340 0.021 0.000 0.208 326 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 326 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535