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 3d87_1_B DATA FIRST_RESID 1 DATA SEQUENCE IWELKKDVYV VELDWYPDAP GEMVVLTCDT PEEDGITWTL DQSSEVLGSG DATA SEQUENCE KTLTIQVKEF GDAGQYTCHK GGEVLSHSLL LLHKKEDGIW STDILKDQKE DATA SEQUENCE PKNKTFLRCE AKNYSGRFTC WWLTTISTDL TFSVKSSRGS SDPQGVTCGA DATA SEQUENCE ATLSAERVRG DNKEYEYSVE CQEDSACPAA EESLPIEVMV DAVHKLKYEQ DATA SEQUENCE YTSSFFIRDI IKPDPPKNLQ LKPLKNSRQV EVSWEYPDTW STPHSYFSLT DATA SEQUENCE FCVQVQXXXX XXXXDRVFTD KTSATVICRK NASISVRAQD RYYSSSWSEW DATA SEQUENCE ASVPCS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.247 176.117 0.217 0.000 1.063 1 I CA 0.000 61.349 61.300 0.082 0.000 1.566 1 I CB 0.000 37.994 38.000 -0.009 0.000 1.214 2 W N 5.872 127.175 121.300 0.005 0.000 3.062 2 W HA 0.534 5.195 4.660 0.002 0.000 0.336 2 W C -1.392 175.121 176.519 -0.011 0.000 1.224 2 W CA -0.903 56.442 57.345 -0.001 0.000 1.159 2 W CB 1.131 30.550 29.460 -0.068 0.000 1.454 2 W HN 0.628 nan 8.180 nan 0.000 0.569 3 E N 2.096 122.401 120.200 0.175 0.000 2.001 3 E HA 0.169 4.521 4.350 0.002 0.000 0.279 3 E C 0.311 176.849 176.600 -0.104 0.000 1.045 3 E CA -0.317 55.959 56.400 -0.206 0.000 0.833 3 E CB 1.241 30.803 29.700 -0.229 0.000 1.077 3 E HN 0.591 nan 8.360 nan 0.000 0.397 4 L N 5.168 126.152 121.223 -0.398 0.000 2.217 4 L HA -0.043 4.298 4.340 0.002 0.000 0.211 4 L C -0.141 176.667 176.870 -0.103 0.000 1.107 4 L CA 1.369 56.088 54.840 -0.203 0.000 0.783 4 L CB 0.041 41.826 42.059 -0.456 0.000 0.919 4 L HN 0.511 nan 8.230 nan 0.000 0.442 5 K N -2.364 117.905 120.400 -0.219 0.000 2.685 5 K HA 0.242 4.563 4.320 0.002 0.000 0.290 5 K C -0.898 175.558 176.600 -0.240 0.000 1.018 5 K CA -1.020 55.173 56.287 -0.156 0.000 0.860 5 K CB 0.340 32.786 32.500 -0.090 0.000 1.498 5 K HN -0.275 nan 8.250 nan 0.000 0.390 6 K N 1.344 121.653 120.400 -0.151 0.000 2.476 6 K HA -0.108 4.213 4.320 0.002 0.000 0.273 6 K C -0.763 175.755 176.600 -0.136 0.000 1.056 6 K CA 1.697 57.908 56.287 -0.127 0.000 1.150 6 K CB -0.583 31.888 32.500 -0.048 0.000 0.838 6 K HN 0.699 nan 8.250 nan 0.000 0.486 7 D N 0.924 121.248 120.400 -0.126 0.000 3.079 7 D HA -0.170 4.471 4.640 0.002 0.000 0.214 7 D C -1.081 175.248 176.300 0.049 0.000 1.145 7 D CA 1.337 55.415 54.000 0.130 0.000 0.958 7 D CB -0.970 39.918 40.800 0.148 0.000 1.117 7 D HN 0.202 nan 8.370 nan 0.000 0.416 8 V N 0.520 120.148 119.914 -0.477 0.000 2.588 8 V HA 0.611 4.732 4.120 0.002 0.000 0.304 8 V C -0.633 175.034 176.094 -0.711 0.000 1.042 8 V CA -0.769 61.340 62.300 -0.318 0.000 0.877 8 V CB 1.651 33.339 31.823 -0.225 0.000 0.996 8 V HN 0.033 nan 8.190 nan 0.000 0.425 9 Y N 2.505 122.663 120.300 -0.238 0.000 2.524 9 Y HA 0.721 5.273 4.550 0.002 0.000 0.347 9 Y C -0.236 175.329 175.900 -0.559 0.000 1.005 9 Y CA -1.161 56.704 58.100 -0.390 0.000 1.025 9 Y CB 2.103 40.422 38.460 -0.236 0.000 1.275 9 Y HN 0.328 nan 8.280 nan 0.000 0.460 10 V N 3.089 122.479 119.914 -0.873 0.000 2.483 10 V HA 0.550 4.672 4.120 0.002 0.000 0.295 10 V C -0.622 175.126 176.094 -0.577 0.000 1.035 10 V CA -0.902 60.833 62.300 -0.942 0.000 0.896 10 V CB 1.767 32.554 31.823 -1.726 0.000 0.986 10 V HN 0.565 nan 8.190 nan 0.000 0.447 11 V N 4.198 123.961 119.914 -0.252 0.000 2.384 11 V HA 0.377 4.498 4.120 0.002 0.000 0.287 11 V C -0.032 176.067 176.094 0.009 0.000 1.020 11 V CA -0.668 61.575 62.300 -0.094 0.000 0.850 11 V CB 1.765 33.551 31.823 -0.061 0.000 0.987 11 V HN 0.850 nan 8.190 nan 0.000 0.436 12 E N 5.494 125.734 120.200 0.067 0.000 2.052 12 E HA 0.252 4.603 4.350 0.002 0.000 0.283 12 E C -1.055 175.624 176.600 0.132 0.000 1.071 12 E CA -0.619 55.849 56.400 0.114 0.000 0.851 12 E CB 1.384 31.136 29.700 0.086 0.000 1.066 12 E HN 0.232 nan 8.360 nan 0.000 0.396 13 L N 4.631 125.977 121.223 0.206 0.000 2.264 13 L HA 0.248 4.589 4.340 0.002 0.000 0.287 13 L C 0.320 177.277 176.870 0.147 0.000 1.039 13 L CA -0.264 54.664 54.840 0.147 0.000 0.829 13 L CB 0.487 42.664 42.059 0.197 0.000 1.211 13 L HN 0.290 nan 8.230 nan 0.000 0.427 14 D N 3.183 123.409 120.400 -0.290 0.000 2.312 14 D HA 0.231 4.872 4.640 0.002 0.000 0.248 14 D C 0.448 176.271 176.300 -0.795 0.000 1.086 14 D CA -0.057 53.416 54.000 -0.878 0.000 0.948 14 D CB 0.959 40.735 40.800 -1.707 0.000 1.162 14 D HN 0.640 nan 8.370 nan 0.000 0.446 15 W N -1.009 120.287 121.300 -0.007 0.000 1.839 15 W HA -0.291 4.370 4.660 0.002 0.000 0.248 15 W C 0.307 176.878 176.519 0.087 0.000 0.999 15 W CA -0.478 56.882 57.345 0.025 0.000 0.444 15 W CB -3.058 26.404 29.460 0.003 0.000 2.008 15 W HN 0.489 nan 8.180 nan 0.000 1.324 16 Y N 3.821 124.182 120.300 0.101 0.000 2.755 16 Y HA -0.106 4.445 4.550 0.002 0.000 0.403 16 Y C -0.988 174.963 175.900 0.087 0.000 1.012 16 Y CA 1.301 59.449 58.100 0.080 0.000 1.503 16 Y CB -0.258 38.245 38.460 0.073 0.000 1.008 16 Y HN 0.100 nan 8.280 nan 0.000 0.502 17 P HA -0.209 nan 4.420 nan 0.000 0.016 17 P C -1.173 176.075 177.300 -0.087 0.000 0.648 17 P CA 1.768 64.655 63.100 -0.355 0.000 1.035 17 P CB -0.410 30.974 31.700 -0.527 0.000 1.906 18 D N -0.048 120.338 120.400 -0.024 0.000 2.951 18 D HA 0.543 5.184 4.640 0.002 0.000 0.262 18 D C -0.208 176.119 176.300 0.045 0.000 1.110 18 D CA 0.834 54.852 54.000 0.030 0.000 0.724 18 D CB 0.565 41.426 40.800 0.102 0.000 1.516 18 D HN 0.361 nan 8.370 nan 0.000 0.447 19 A N 1.933 124.753 122.820 0.000 0.000 5.939 19 A HA -0.096 4.225 4.320 0.002 0.000 0.250 19 A C -1.755 175.831 177.584 0.003 0.000 2.234 19 A CA 0.431 52.462 52.037 -0.010 0.000 0.707 19 A CB -1.991 17.023 19.000 0.023 0.000 1.007 19 A HN 0.599 nan 8.150 nan 0.000 0.351 20 P HA 0.334 nan 4.420 nan 0.000 0.267 20 P C 1.223 178.537 177.300 0.023 0.000 1.289 20 P CA 1.777 64.882 63.100 0.009 0.000 0.866 20 P CB 0.420 32.123 31.700 0.005 0.000 1.309 21 G N 1.327 110.166 108.800 0.066 0.000 2.557 21 G HA2 -0.276 3.685 3.960 0.002 0.000 0.292 21 G HA3 -0.276 3.685 3.960 0.002 0.000 0.292 21 G C -0.493 174.453 174.900 0.077 0.000 1.162 21 G CA 0.407 45.551 45.100 0.074 0.000 0.964 21 G HN 0.580 nan 8.290 nan 0.000 0.541 22 E N -0.797 119.421 120.200 0.030 0.000 2.366 22 E HA 0.610 4.961 4.350 0.002 0.000 0.278 22 E C -0.739 175.847 176.600 -0.022 0.000 0.923 22 E CA -0.729 55.682 56.400 0.018 0.000 0.761 22 E CB 1.415 31.129 29.700 0.023 0.000 1.231 22 E HN 0.635 nan 8.360 nan 0.000 0.443 23 M N 5.037 124.619 119.600 -0.030 0.000 2.080 23 M HA 0.332 4.813 4.480 0.002 0.000 0.350 23 M C -1.603 174.642 176.300 -0.093 0.000 1.143 23 M CA -0.592 54.670 55.300 -0.064 0.000 1.064 23 M CB 0.682 33.249 32.600 -0.054 0.000 1.429 23 M HN 0.273 nan 8.290 nan 0.000 0.418 24 V N 5.039 124.871 119.914 -0.137 0.000 2.644 24 V HA 0.494 4.616 4.120 0.002 0.000 0.295 24 V C -0.261 175.681 176.094 -0.254 0.000 1.053 24 V CA -0.735 61.451 62.300 -0.190 0.000 0.987 24 V CB 1.676 33.362 31.823 -0.228 0.000 1.006 24 V HN 0.557 nan 8.190 nan 0.000 0.472 25 V N 5.290 125.045 119.914 -0.265 0.000 2.483 25 V HA 0.485 4.606 4.120 0.002 0.000 0.297 25 V C -0.340 175.531 176.094 -0.372 0.000 1.027 25 V CA -0.414 61.705 62.300 -0.303 0.000 0.855 25 V CB 1.570 33.273 31.823 -0.201 0.000 0.995 25 V HN 0.639 nan 8.190 nan 0.000 0.424 26 L N 3.545 124.446 121.223 -0.537 0.000 2.352 26 L HA 0.750 5.091 4.340 0.002 0.000 0.269 26 L C 0.277 176.974 176.870 -0.288 0.000 1.034 26 L CA -0.142 54.378 54.840 -0.533 0.000 0.806 26 L CB 1.856 43.418 42.059 -0.828 0.000 1.244 26 L HN 0.530 nan 8.230 nan 0.000 0.447 27 T N 0.284 114.853 114.554 0.025 0.000 2.879 27 T HA 0.191 4.543 4.350 0.002 0.000 0.290 27 T C -0.877 174.059 174.700 0.393 0.000 0.993 27 T CA -0.398 61.839 62.100 0.229 0.000 0.975 27 T CB 1.297 70.215 68.868 0.083 0.000 0.981 27 T HN 0.685 nan 8.240 nan 0.000 0.439 28 C N 4.349 123.890 119.300 0.402 0.000 2.629 28 C HA 0.395 4.856 4.460 0.002 0.000 0.410 28 C C 0.605 175.622 174.990 0.044 0.000 1.339 28 C CA -0.414 58.627 59.018 0.039 0.000 1.810 28 C CB -1.329 26.296 27.740 -0.191 0.000 2.549 28 C HN 1.000 nan 8.230 nan 0.000 0.589 29 D N 4.100 124.509 120.400 0.014 0.000 2.428 29 D HA 0.521 5.163 4.640 0.002 0.000 0.221 29 D C -0.279 176.013 176.300 -0.013 0.000 1.123 29 D CA 0.090 54.104 54.000 0.023 0.000 0.869 29 D CB 0.757 41.587 40.800 0.050 0.000 1.032 29 D HN 0.764 nan 8.370 nan 0.000 0.506 30 T N 2.092 116.638 114.554 -0.012 0.000 2.831 30 T HA 0.259 4.610 4.350 0.002 0.000 0.333 30 T C -2.078 172.614 174.700 -0.013 0.000 1.684 30 T CA -0.976 61.109 62.100 -0.024 0.000 1.049 30 T CB 1.132 69.968 68.868 -0.055 0.000 1.518 30 T HN 0.118 nan 8.240 nan 0.000 0.491 31 P HA 0.034 nan 4.420 nan 0.000 0.214 31 P C 0.148 177.443 177.300 -0.009 0.000 1.163 31 P CA 0.799 63.895 63.100 -0.007 0.000 0.883 31 P CB -0.182 31.513 31.700 -0.008 0.000 0.788 32 E N 0.772 120.961 120.200 -0.018 0.000 3.056 32 E HA -0.165 4.186 4.350 0.002 0.000 0.264 32 E C 1.346 177.938 176.600 -0.013 0.000 0.899 32 E CA 0.672 57.060 56.400 -0.020 0.000 0.966 32 E CB 0.032 29.711 29.700 -0.036 0.000 0.913 32 E HN 0.512 nan 8.360 nan 0.000 0.522 33 E N 1.706 121.902 120.200 -0.006 0.000 2.465 33 E HA 0.093 4.444 4.350 0.002 0.000 0.209 33 E C -0.284 176.319 176.600 0.005 0.000 0.951 33 E CA -0.172 56.230 56.400 0.003 0.000 0.997 33 E CB 0.666 30.369 29.700 0.005 0.000 1.025 33 E HN 0.181 nan 8.360 nan 0.000 0.500 34 D N 0.572 120.971 120.400 -0.003 0.000 2.362 34 D HA 0.347 4.988 4.640 0.002 0.000 0.247 34 D C 0.246 176.542 176.300 -0.008 0.000 1.050 34 D CA 0.180 54.180 54.000 -0.001 0.000 0.839 34 D CB 1.707 42.506 40.800 -0.002 0.000 1.283 34 D HN 0.194 nan 8.370 nan 0.000 0.477 35 G N 2.121 110.920 108.800 -0.002 0.000 2.333 35 G HA2 -0.253 3.708 3.960 0.002 0.000 0.296 35 G HA3 -0.253 3.708 3.960 0.002 0.000 0.296 35 G C -0.035 174.852 174.900 -0.021 0.000 1.059 35 G CA -0.164 44.932 45.100 -0.007 0.000 1.050 35 G HN 0.351 nan 8.290 nan 0.000 0.508 36 I N 1.197 121.755 120.570 -0.020 0.000 2.440 36 I HA 0.637 4.808 4.170 0.002 0.000 0.294 36 I C 0.923 177.003 176.117 -0.063 0.000 0.995 36 I CA -0.033 61.218 61.300 -0.080 0.000 1.306 36 I CB 1.803 39.742 38.000 -0.102 0.000 1.407 36 I HN 0.334 nan 8.210 nan 0.000 0.501 37 T N 1.052 115.528 114.554 -0.131 0.000 2.906 37 T HA 0.633 4.984 4.350 0.002 0.000 0.295 37 T C -1.322 173.302 174.700 -0.128 0.000 1.075 37 T CA -0.822 61.259 62.100 -0.030 0.000 1.005 37 T CB 1.110 69.973 68.868 -0.009 0.000 1.136 37 T HN 0.338 nan 8.240 nan 0.000 0.498 38 W N 1.257 122.643 121.300 0.144 0.000 2.702 38 W HA 0.627 5.288 4.660 0.002 0.000 0.331 38 W C 0.053 176.686 176.519 0.190 0.000 1.049 38 W CA -0.488 56.970 57.345 0.187 0.000 1.230 38 W CB 2.137 31.680 29.460 0.138 0.000 1.408 38 W HN 1.025 nan 8.180 nan 0.000 0.492 39 T N 0.490 115.321 114.554 0.462 0.000 2.903 39 T HA 0.730 5.081 4.350 0.002 0.000 0.299 39 T C -1.810 173.008 174.700 0.197 0.000 1.093 39 T CA -0.897 61.381 62.100 0.297 0.000 1.002 39 T CB 1.655 70.663 68.868 0.233 0.000 1.127 39 T HN 0.371 nan 8.240 nan 0.000 0.488 40 L N 2.897 124.139 121.223 0.032 0.000 2.325 40 L HA 0.600 4.941 4.340 0.002 0.000 0.281 40 L C 0.204 176.989 176.870 -0.143 0.000 1.004 40 L CA 0.679 55.375 54.840 -0.240 0.000 0.823 40 L CB 0.009 41.870 42.059 -0.330 0.000 1.236 40 L HN 0.993 nan 8.230 nan 0.000 0.415 41 D N 2.151 122.463 120.400 -0.146 0.000 3.845 41 D HA -0.312 4.329 4.640 0.002 0.000 0.144 41 D C 0.686 176.982 176.300 -0.006 0.000 0.889 41 D CA 2.099 56.061 54.000 -0.064 0.000 1.096 41 D CB -0.310 40.448 40.800 -0.070 0.000 0.515 41 D HN 0.716 nan 8.370 nan 0.000 0.525 42 Q N 0.640 120.438 119.800 -0.004 0.000 1.808 42 Q HA 0.310 4.651 4.340 0.002 0.000 0.286 42 Q C 0.233 176.247 176.000 0.022 0.000 0.955 42 Q CA 0.984 56.797 55.803 0.016 0.000 0.877 42 Q CB -0.452 28.291 28.738 0.008 0.000 0.917 42 Q HN 0.512 nan 8.270 nan 0.000 0.436 43 S N 0.097 115.804 115.700 0.012 0.000 4.572 43 S HA -0.187 4.285 4.470 0.002 0.000 0.469 43 S C 0.986 175.592 174.600 0.011 0.000 0.896 43 S CA 0.381 58.589 58.200 0.012 0.000 1.233 43 S CB -0.430 62.779 63.200 0.015 0.000 2.275 43 S HN 0.571 nan 8.310 nan 0.000 0.334 44 S N 3.099 118.796 115.700 -0.005 0.000 2.500 44 S HA -0.098 4.373 4.470 0.002 0.000 0.239 44 S C 0.585 175.167 174.600 -0.030 0.000 0.989 44 S CA 1.021 59.202 58.200 -0.032 0.000 0.951 44 S CB -0.146 63.034 63.200 -0.034 0.000 0.759 44 S HN 0.835 nan 8.310 nan 0.000 0.523 45 E N 1.556 121.758 120.200 0.003 0.000 2.498 45 E HA 0.067 4.418 4.350 0.002 0.000 0.252 45 E C -0.953 175.674 176.600 0.045 0.000 1.025 45 E CA -0.175 56.237 56.400 0.021 0.000 0.938 45 E CB 0.518 30.237 29.700 0.031 0.000 0.947 45 E HN 0.200 nan 8.360 nan 0.000 0.478 46 V N 7.278 127.215 119.914 0.037 0.000 2.470 46 V HA -0.029 4.092 4.120 0.002 0.000 0.276 46 V C 1.242 177.400 176.094 0.106 0.000 1.040 46 V CA 0.183 62.528 62.300 0.074 0.000 1.008 46 V CB 1.029 32.879 31.823 0.046 0.000 0.990 46 V HN 0.744 nan 8.190 nan 0.000 0.477 47 L N 4.689 126.016 121.223 0.173 0.000 2.554 47 L HA 0.463 4.804 4.340 0.002 0.000 0.225 47 L C 0.944 177.883 176.870 0.114 0.000 1.104 47 L CA 0.709 55.639 54.840 0.149 0.000 0.866 47 L CB 0.003 42.188 42.059 0.210 0.000 1.047 47 L HN 0.840 nan 8.230 nan 0.000 0.468 48 G N -1.201 107.705 108.800 0.177 0.000 2.321 48 G HA2 0.305 4.266 3.960 0.002 0.000 0.298 48 G HA3 0.305 4.266 3.960 0.002 0.000 0.298 48 G C -1.157 173.930 174.900 0.311 0.000 1.385 48 G CA -0.377 44.817 45.100 0.156 0.000 0.856 48 G HN -0.090 nan 8.290 nan 0.000 0.584 49 S N -1.452 114.394 115.700 0.245 0.000 2.993 49 S HA 0.961 5.433 4.470 0.002 0.000 0.281 49 S C 0.689 175.466 174.600 0.295 0.000 1.033 49 S CA 0.509 58.863 58.200 0.257 0.000 0.950 49 S CB 0.823 64.098 63.200 0.124 0.000 1.349 49 S HN 2.699 nan 8.310 nan 0.000 0.652 50 G N 0.996 109.910 108.800 0.191 0.000 2.819 50 G HA2 -0.193 3.768 3.960 0.002 0.000 0.682 50 G HA3 -0.193 3.768 3.960 0.002 0.000 0.682 50 G C -0.132 174.938 174.900 0.285 0.000 1.481 50 G CA -0.073 45.133 45.100 0.178 0.000 0.904 50 G HN 0.604 nan 8.290 nan 0.000 0.563 51 K N -0.507 120.015 120.400 0.202 0.000 2.486 51 K HA 0.129 4.450 4.320 0.002 0.000 0.194 51 K C 1.287 178.134 176.600 0.411 0.000 1.033 51 K CA 1.269 57.697 56.287 0.235 0.000 1.004 51 K CB 0.048 32.618 32.500 0.118 0.000 0.798 51 K HN 1.005 nan 8.250 nan 0.000 0.495 52 T N -0.739 113.995 114.554 0.301 0.000 2.881 52 T HA 0.487 4.838 4.350 0.002 0.000 0.290 52 T C -1.076 173.476 174.700 -0.246 0.000 1.000 52 T CA -1.070 61.067 62.100 0.061 0.000 0.978 52 T CB 1.573 70.421 68.868 -0.033 0.000 0.997 52 T HN 0.023 nan 8.240 nan 0.000 0.443 53 L N 3.153 123.839 121.223 -0.895 0.000 2.317 53 L HA 0.778 5.120 4.340 0.002 0.000 0.281 53 L C -0.391 176.075 176.870 -0.674 0.000 1.024 53 L CA 0.037 54.258 54.840 -1.032 0.000 0.810 53 L CB 2.098 42.998 42.059 -1.932 0.000 1.240 53 L HN 0.907 nan 8.230 nan 0.000 0.427 54 T N 6.687 120.986 114.554 -0.425 0.000 2.779 54 T HA 0.694 5.045 4.350 0.002 0.000 0.280 54 T C -0.192 174.342 174.700 -0.277 0.000 0.987 54 T CA -0.221 61.688 62.100 -0.317 0.000 0.966 54 T CB 0.728 69.473 68.868 -0.206 0.000 0.933 54 T HN 0.618 nan 8.240 nan 0.000 0.442 55 I N 0.310 120.714 120.570 -0.278 0.000 3.322 55 I HA 0.735 4.906 4.170 0.002 0.000 0.313 55 I C -0.872 175.158 176.117 -0.146 0.000 1.129 55 I CA -1.504 59.671 61.300 -0.208 0.000 0.963 55 I CB 2.234 40.080 38.000 -0.257 0.000 1.273 55 I HN 0.504 nan 8.210 nan 0.000 0.473 56 Q N 1.634 121.376 119.800 -0.096 0.000 2.345 56 Q HA 0.728 5.069 4.340 0.002 0.000 0.268 56 Q C -2.055 173.913 176.000 -0.052 0.000 1.054 56 Q CA -0.764 54.999 55.803 -0.067 0.000 0.835 56 Q CB 2.591 31.301 28.738 -0.046 0.000 1.339 56 Q HN 0.661 nan 8.270 nan 0.000 0.447 57 V N 4.235 124.122 119.914 -0.045 0.000 2.443 57 V HA 0.345 4.466 4.120 0.002 0.000 0.293 57 V C -0.109 175.958 176.094 -0.045 0.000 1.021 57 V CA -0.531 61.746 62.300 -0.039 0.000 0.848 57 V CB 1.326 33.124 31.823 -0.042 0.000 0.998 57 V HN 0.923 nan 8.190 nan 0.000 0.424 58 K N 1.996 122.354 120.400 -0.070 0.000 2.448 58 K HA 0.382 4.703 4.320 0.002 0.000 0.220 58 K C 0.478 176.941 176.600 -0.228 0.000 1.259 58 K CA -0.327 55.884 56.287 -0.125 0.000 0.810 58 K CB 0.887 33.320 32.500 -0.113 0.000 1.540 58 K HN 0.582 nan 8.250 nan 0.000 0.434 59 E N 0.142 120.234 120.200 -0.181 0.000 2.518 59 E HA 0.206 4.557 4.350 0.002 0.000 0.248 59 E C 0.813 177.341 176.600 -0.120 0.000 1.028 59 E CA -0.405 55.886 56.400 -0.182 0.000 0.922 59 E CB 0.777 30.440 29.700 -0.061 0.000 1.299 59 E HN -0.059 nan 8.360 nan 0.000 0.457 60 F N 0.185 120.210 119.950 0.125 0.000 2.171 60 F HA -0.063 4.465 4.527 0.002 0.000 0.300 60 F C 2.190 178.023 175.800 0.055 0.000 1.090 60 F CA 1.363 59.419 58.000 0.093 0.000 1.293 60 F CB -0.408 38.642 39.000 0.083 0.000 1.013 60 F HN 0.635 nan 8.300 nan 0.000 0.486 61 G N -0.671 108.248 108.800 0.199 0.000 2.537 61 G HA2 -0.230 3.731 3.960 0.002 0.000 0.220 61 G HA3 -0.230 3.731 3.960 0.002 0.000 0.220 61 G C 1.139 176.095 174.900 0.092 0.000 1.111 61 G CA 1.149 46.319 45.100 0.117 0.000 0.748 61 G HN 0.256 nan 8.290 nan 0.000 0.564 62 D N 0.042 120.493 120.400 0.085 0.000 2.305 62 D HA 0.271 4.912 4.640 0.002 0.000 0.206 62 D C 1.634 178.034 176.300 0.166 0.000 0.974 62 D CA 0.688 54.744 54.000 0.093 0.000 0.871 62 D CB 0.346 41.163 40.800 0.028 0.000 0.947 62 D HN 0.349 nan 8.370 nan 0.000 0.516 63 A N -0.453 122.453 122.820 0.142 0.000 2.263 63 A HA 0.798 5.119 4.320 0.002 0.000 0.318 63 A C 0.685 178.326 177.584 0.095 0.000 1.111 63 A CA 0.244 52.388 52.037 0.178 0.000 0.901 63 A CB 1.259 20.345 19.000 0.142 0.000 1.280 63 A HN 0.254 nan 8.150 nan 0.000 0.503 64 G N -1.336 107.501 108.800 0.061 0.000 2.320 64 G HA2 0.353 4.314 3.960 0.002 0.000 0.274 64 G HA3 0.353 4.314 3.960 0.002 0.000 0.274 64 G C -1.001 173.855 174.900 -0.073 0.000 1.324 64 G CA -0.182 44.889 45.100 -0.048 0.000 0.957 64 G HN 0.973 nan 8.290 nan 0.000 0.481 65 Q N -0.309 119.427 119.800 -0.106 0.000 2.294 65 Q HA 0.643 4.984 4.340 0.002 0.000 0.257 65 Q C -1.218 174.723 176.000 -0.099 0.000 0.955 65 Q CA -0.427 55.370 55.803 -0.010 0.000 0.936 65 Q CB 0.540 29.295 28.738 0.029 0.000 1.188 65 Q HN 0.462 nan 8.270 nan 0.000 0.420 66 Y N 2.040 122.457 120.300 0.196 0.000 2.308 66 Y HA 0.405 4.956 4.550 0.002 0.000 0.329 66 Y C -0.020 176.009 175.900 0.216 0.000 1.111 66 Y CA -0.114 58.137 58.100 0.251 0.000 1.179 66 Y CB 1.920 40.552 38.460 0.286 0.000 1.201 66 Y HN 0.510 nan 8.280 nan 0.000 0.483 67 T N 2.476 117.159 114.554 0.214 0.000 2.893 67 T HA 0.522 4.874 4.350 0.002 0.000 0.293 67 T C -1.069 173.320 174.700 -0.518 0.000 1.027 67 T CA -0.852 61.097 62.100 -0.251 0.000 0.988 67 T CB 0.473 69.078 68.868 -0.438 0.000 1.043 67 T HN 0.715 nan 8.240 nan 0.000 0.461 68 C N 2.046 120.824 119.300 -0.869 0.000 2.411 68 C HA 0.842 5.303 4.460 0.002 0.000 0.330 68 C C -0.211 174.337 174.990 -0.736 0.000 1.224 68 C CA -1.028 57.424 59.018 -0.942 0.000 1.770 68 C CB -0.038 26.938 27.740 -1.272 0.000 2.297 68 C HN 1.000 nan 8.230 nan 0.000 0.507 69 H N 0.553 119.399 119.070 -0.373 0.000 2.895 69 H HA 0.655 5.212 4.556 0.002 0.000 0.373 69 H C -1.105 174.113 175.328 -0.184 0.000 1.174 69 H CA -0.728 55.181 56.048 -0.232 0.000 1.144 69 H CB 2.146 31.809 29.762 -0.164 0.000 1.793 69 H HN 0.600 nan 8.280 nan 0.000 0.551 70 K N 0.833 121.233 120.400 0.001 0.000 2.513 70 K HA 0.267 4.588 4.320 0.002 0.000 0.251 70 K C 0.197 176.789 176.600 -0.014 0.000 0.939 70 K CA -0.064 56.209 56.287 -0.024 0.000 0.793 70 K CB 1.809 34.282 32.500 -0.045 0.000 1.241 70 K HN 1.048 nan 8.250 nan 0.000 0.431 71 G N 2.309 111.099 108.800 -0.017 0.000 2.395 71 G HA2 -0.268 3.693 3.960 0.002 0.000 0.300 71 G HA3 -0.268 3.693 3.960 0.002 0.000 0.300 71 G C 0.786 175.679 174.900 -0.011 0.000 0.998 71 G CA 1.264 46.354 45.100 -0.016 0.000 1.046 71 G HN 1.364 nan 8.290 nan 0.000 0.513 72 G N -1.779 107.016 108.800 -0.008 0.000 2.168 72 G HA2 -0.242 3.720 3.960 0.002 0.000 0.263 72 G HA3 -0.242 3.720 3.960 0.002 0.000 0.263 72 G C 0.200 175.117 174.900 0.027 0.000 0.977 72 G CA 1.033 46.133 45.100 0.002 0.000 0.659 72 G HN 0.891 nan 8.290 nan 0.000 0.533 73 E N -0.549 119.663 120.200 0.020 0.000 2.214 73 E HA 0.613 4.965 4.350 0.002 0.000 0.274 73 E C 0.194 176.780 176.600 -0.024 0.000 0.977 73 E CA -0.959 55.440 56.400 -0.002 0.000 0.827 73 E CB 1.909 31.596 29.700 -0.023 0.000 1.130 73 E HN 0.173 nan 8.360 nan 0.000 0.394 74 V N 4.312 124.182 119.914 -0.075 0.000 2.498 74 V HA 0.112 4.233 4.120 0.002 0.000 0.279 74 V C 1.079 177.040 176.094 -0.221 0.000 1.048 74 V CA 0.207 62.371 62.300 -0.225 0.000 0.967 74 V CB 0.592 32.280 31.823 -0.225 0.000 0.988 74 V HN 0.617 nan 8.190 nan 0.000 0.473 75 L N 4.409 125.446 121.223 -0.310 0.000 2.269 75 L HA 0.323 4.664 4.340 0.002 0.000 0.200 75 L C 0.781 177.525 176.870 -0.210 0.000 1.069 75 L CA 0.889 55.594 54.840 -0.224 0.000 0.804 75 L CB 0.373 42.291 42.059 -0.234 0.000 0.987 75 L HN 0.803 nan 8.230 nan 0.000 0.468 76 S N -2.576 112.933 115.700 -0.318 0.000 2.627 76 S HA 0.389 4.860 4.470 0.002 0.000 0.268 76 S C -1.035 173.354 174.600 -0.353 0.000 1.130 76 S CA -0.973 57.100 58.200 -0.211 0.000 0.819 76 S CB 1.621 64.773 63.200 -0.080 0.000 1.100 76 S HN 0.086 nan 8.310 nan 0.000 0.465 77 H N 0.348 119.408 119.070 -0.017 0.000 3.424 77 H HA 0.811 5.369 4.556 0.002 0.000 0.249 77 H C -0.539 174.893 175.328 0.174 0.000 1.664 77 H CA -0.886 55.192 56.048 0.050 0.000 1.629 77 H CB 1.365 31.154 29.762 0.044 0.000 1.444 77 H HN 0.705 nan 8.280 nan 0.000 0.927 78 S N 1.030 116.975 115.700 0.408 0.000 3.033 78 S HA 0.020 4.492 4.470 0.002 0.000 0.138 78 S C -1.296 173.530 174.600 0.378 0.000 0.720 78 S CA -0.540 57.892 58.200 0.387 0.000 0.812 78 S CB -0.097 63.240 63.200 0.230 0.000 1.509 78 S HN 0.399 nan 8.310 nan 0.000 0.561 79 L N 4.345 125.763 121.223 0.324 0.000 2.418 79 L HA 0.507 4.848 4.340 0.002 0.000 0.274 79 L C -0.692 176.317 176.870 0.231 0.000 1.135 79 L CA 0.389 55.357 54.840 0.213 0.000 0.870 79 L CB 0.213 42.321 42.059 0.082 0.000 1.154 79 L HN 0.502 nan 8.230 nan 0.000 0.462 80 L N 7.118 128.459 121.223 0.198 0.000 2.296 80 L HA 0.449 4.791 4.340 0.002 0.000 0.286 80 L C -0.420 176.490 176.870 0.067 0.000 1.023 80 L CA -0.526 54.392 54.840 0.129 0.000 0.812 80 L CB 1.364 43.521 42.059 0.163 0.000 1.223 80 L HN 0.642 nan 8.230 nan 0.000 0.421 81 L N 3.795 125.006 121.223 -0.020 0.000 2.322 81 L HA 0.616 4.957 4.340 0.002 0.000 0.269 81 L C -0.297 176.566 176.870 -0.011 0.000 1.012 81 L CA -0.631 54.215 54.840 0.011 0.000 0.815 81 L CB 2.019 44.056 42.059 -0.035 0.000 1.295 81 L HN 0.382 nan 8.230 nan 0.000 0.438 82 L N 0.230 121.502 121.223 0.081 0.000 2.334 82 L HA 0.473 4.815 4.340 0.002 0.000 0.273 82 L C -0.914 176.029 176.870 0.122 0.000 1.013 82 L CA -0.687 54.164 54.840 0.019 0.000 0.816 82 L CB 1.768 43.706 42.059 -0.202 0.000 1.278 82 L HN 0.564 nan 8.230 nan 0.000 0.431 83 H N 2.131 121.223 119.070 0.035 0.000 2.587 83 H HA 0.365 4.922 4.556 0.002 0.000 0.325 83 H C -1.150 174.259 175.328 0.135 0.000 1.012 83 H CA -0.754 55.319 56.048 0.041 0.000 1.213 83 H CB 0.969 30.667 29.762 -0.107 0.000 1.431 83 H HN 0.463 nan 8.280 nan 0.000 0.492 84 K N 3.981 124.554 120.400 0.289 0.000 2.274 84 K HA 0.309 4.630 4.320 0.002 0.000 0.262 84 K C -0.730 176.205 176.600 0.558 0.000 0.961 84 K CA -1.090 55.421 56.287 0.374 0.000 0.833 84 K CB 2.168 34.561 32.500 -0.178 0.000 1.102 84 K HN 0.251 nan 8.250 nan 0.000 0.436 85 K N 2.817 123.430 120.400 0.356 0.000 2.231 85 K HA 0.062 4.384 4.320 0.002 0.000 0.275 85 K C -0.749 175.841 176.600 -0.016 0.000 1.105 85 K CA -0.067 56.127 56.287 -0.154 0.000 0.931 85 K CB 0.408 32.458 32.500 -0.749 0.000 1.296 85 K HN 0.509 nan 8.250 nan 0.000 0.446 86 E N 3.136 123.334 120.200 -0.003 0.000 2.152 86 E HA -0.007 4.344 4.350 0.002 0.000 0.285 86 E C -0.632 175.978 176.600 0.017 0.000 1.043 86 E CA -0.225 56.190 56.400 0.024 0.000 0.839 86 E CB 0.703 30.404 29.700 0.001 0.000 1.069 86 E HN 0.587 nan 8.360 nan 0.000 0.399 87 D N 2.900 123.332 120.400 0.052 0.000 2.692 87 D HA -0.225 4.416 4.640 0.002 0.000 0.233 87 D C 0.831 177.135 176.300 0.007 0.000 1.172 87 D CA 1.241 55.267 54.000 0.043 0.000 0.636 87 D CB -0.781 40.048 40.800 0.047 0.000 1.028 87 D HN 1.049 nan 8.370 nan 0.000 0.419 88 G N 0.107 108.891 108.800 -0.026 0.000 2.159 88 G HA2 -0.307 3.654 3.960 0.002 0.000 0.256 88 G HA3 -0.307 3.654 3.960 0.002 0.000 0.256 88 G C 0.334 175.123 174.900 -0.186 0.000 0.977 88 G CA 0.428 45.478 45.100 -0.084 0.000 0.652 88 G HN 0.693 nan 8.290 nan 0.000 0.531 89 I N -1.398 119.063 120.570 -0.181 0.000 2.656 89 I HA 0.599 4.770 4.170 0.002 0.000 0.292 89 I C 0.234 176.277 176.117 -0.123 0.000 1.144 89 I CA -1.898 59.297 61.300 -0.176 0.000 1.038 89 I CB 1.033 39.010 38.000 -0.038 0.000 1.244 89 I HN 0.123 nan 8.210 nan 0.000 0.420 90 W N 4.595 125.903 121.300 0.013 0.000 2.131 90 W HA 0.126 4.787 4.660 0.002 0.000 0.357 90 W C 1.093 177.571 176.519 -0.069 0.000 1.312 90 W CA -0.099 57.247 57.345 0.000 0.000 1.334 90 W CB 0.360 29.854 29.460 0.057 0.000 1.238 90 W HN 0.655 nan 8.180 nan 0.000 0.626 91 S N -0.489 115.320 115.700 0.181 0.000 2.646 91 S HA 0.499 4.970 4.470 0.002 0.000 0.276 91 S C 0.322 174.832 174.600 -0.151 0.000 1.222 91 S CA -0.088 58.108 58.200 -0.007 0.000 1.014 91 S CB 1.623 64.794 63.200 -0.049 0.000 0.991 91 S HN 0.575 nan 8.310 nan 0.000 0.533 92 T N -2.583 111.905 114.554 -0.111 0.000 3.130 92 T HA 0.237 4.588 4.350 0.002 0.000 0.288 92 T C 0.403 175.089 174.700 -0.022 0.000 0.936 92 T CA -0.224 61.773 62.100 -0.173 0.000 0.897 92 T CB -0.308 68.494 68.868 -0.110 0.000 1.178 92 T HN 0.523 nan 8.240 nan 0.000 0.543 93 D N 1.939 122.341 120.400 0.003 0.000 2.315 93 D HA -0.148 4.494 4.640 0.002 0.000 0.198 93 D C 1.573 177.914 176.300 0.069 0.000 1.010 93 D CA 1.251 55.277 54.000 0.044 0.000 0.911 93 D CB -0.040 40.777 40.800 0.029 0.000 0.897 93 D HN 0.516 nan 8.370 nan 0.000 0.455 94 I N 0.284 120.912 120.570 0.096 0.000 2.201 94 I HA -0.130 4.041 4.170 0.002 0.000 0.233 94 I C 1.282 177.451 176.117 0.087 0.000 1.067 94 I CA 0.328 61.698 61.300 0.117 0.000 1.354 94 I CB -0.174 37.935 38.000 0.181 0.000 1.108 94 I HN -0.143 nan 8.210 nan 0.000 0.411 95 L N 1.523 122.696 121.223 -0.083 0.000 2.417 95 L HA 0.105 4.447 4.340 0.002 0.000 0.268 95 L C 0.297 177.254 176.870 0.145 0.000 1.158 95 L CA -0.167 54.575 54.840 -0.163 0.000 0.819 95 L CB 0.375 41.970 42.059 -0.774 0.000 1.112 95 L HN 0.150 nan 8.230 nan 0.000 0.458 96 K N 1.324 121.893 120.400 0.283 0.000 2.249 96 K HA 0.006 4.327 4.320 0.002 0.000 0.280 96 K C 0.187 177.021 176.600 0.390 0.000 1.033 96 K CA -0.511 55.965 56.287 0.314 0.000 0.946 96 K CB 0.765 33.375 32.500 0.183 0.000 1.005 96 K HN 0.408 nan 8.250 nan 0.000 0.469 97 D N 4.178 124.742 120.400 0.273 0.000 2.911 97 D HA -0.080 4.562 4.640 0.002 0.000 0.233 97 D C -0.466 175.717 176.300 -0.195 0.000 1.134 97 D CA 0.410 54.251 54.000 -0.265 0.000 1.011 97 D CB -0.604 40.074 40.800 -0.203 0.000 1.174 97 D HN 0.608 nan 8.370 nan 0.000 0.440 98 Q N 1.764 121.509 119.800 -0.091 0.000 3.646 98 Q HA -0.241 4.100 4.340 0.002 0.000 0.319 98 Q C 0.471 176.428 176.000 -0.073 0.000 1.351 98 Q CA 0.477 56.250 55.803 -0.051 0.000 0.985 98 Q CB 0.131 28.856 28.738 -0.021 0.000 1.010 98 Q HN 0.251 nan 8.270 nan 0.000 0.470 99 K N 2.407 122.779 120.400 -0.047 0.000 3.628 99 K HA -0.332 3.989 4.320 0.002 0.000 0.265 99 K C -0.183 176.386 176.600 -0.053 0.000 0.788 99 K CA 1.250 57.511 56.287 -0.043 0.000 0.565 99 K CB -1.592 30.887 32.500 -0.034 0.000 1.709 99 K HN 0.886 nan 8.250 nan 0.000 0.455 100 E N -1.284 118.869 120.200 -0.078 0.000 2.446 100 E HA -0.188 4.164 4.350 0.002 0.000 0.162 100 E C -2.368 174.200 176.600 -0.053 0.000 1.797 100 E CA 1.004 57.357 56.400 -0.078 0.000 0.619 100 E CB -1.382 28.285 29.700 -0.055 0.000 1.050 100 E HN 0.379 nan 8.360 nan 0.000 0.321 101 P HA 0.533 nan 4.420 nan 0.000 0.216 101 P C -0.515 176.773 177.300 -0.021 0.000 1.866 101 P CA 0.395 63.475 63.100 -0.033 0.000 1.054 101 P CB 0.410 32.089 31.700 -0.035 0.000 1.821 102 K N 0.464 120.855 120.400 -0.017 0.000 2.376 102 K HA 0.611 4.932 4.320 0.002 0.000 0.257 102 K C -0.031 176.549 176.600 -0.033 0.000 0.939 102 K CA -0.797 55.475 56.287 -0.025 0.000 0.809 102 K CB 0.264 32.756 32.500 -0.013 0.000 1.121 102 K HN 0.081 nan 8.250 nan 0.000 0.425 103 N N 2.499 121.165 118.700 -0.057 0.000 3.541 103 N HA -0.159 4.583 4.740 0.002 0.000 0.292 103 N C -1.154 174.293 175.510 -0.104 0.000 1.964 103 N CA 1.561 54.568 53.050 -0.072 0.000 2.344 103 N CB -0.591 37.877 38.487 -0.032 0.000 0.672 103 N HN 0.949 nan 8.380 nan 0.000 0.620 104 K N -0.354 119.920 120.400 -0.211 0.000 4.278 104 K HA -0.187 4.134 4.320 0.002 0.000 0.306 104 K C 0.142 176.495 176.600 -0.411 0.000 1.041 104 K CA 1.075 57.161 56.287 -0.335 0.000 0.957 104 K CB -2.080 30.401 32.500 -0.031 0.000 1.522 104 K HN 0.716 nan 8.250 nan 0.000 0.437 105 T N -0.482 113.660 114.554 -0.688 0.000 3.234 105 T HA 0.209 4.560 4.350 0.002 0.000 0.235 105 T C 0.891 175.483 174.700 -0.180 0.000 0.971 105 T CA 0.830 62.728 62.100 -0.336 0.000 1.292 105 T CB -0.150 68.617 68.868 -0.169 0.000 0.994 105 T HN 0.426 nan 8.240 nan 0.000 0.412 106 F N -0.453 119.513 119.950 0.027 0.000 2.586 106 F HA -0.195 4.333 4.527 0.002 0.000 0.638 106 F C 0.076 175.878 175.800 0.003 0.000 0.493 106 F CA 0.224 58.181 58.000 -0.072 0.000 0.761 106 F CB -1.530 37.345 39.000 -0.209 0.000 1.635 106 F HN 0.131 nan 8.300 nan 0.000 0.259 107 L N 0.639 122.001 121.223 0.231 0.000 2.342 107 L HA 0.491 4.832 4.340 0.002 0.000 0.276 107 L C 0.282 177.261 176.870 0.181 0.000 0.997 107 L CA -0.201 54.783 54.840 0.241 0.000 0.838 107 L CB 1.866 44.052 42.059 0.210 0.000 1.224 107 L HN 0.165 nan 8.230 nan 0.000 0.416 108 R N 3.537 124.162 120.500 0.208 0.000 2.371 108 R HA 0.698 5.039 4.340 0.002 0.000 0.312 108 R C -1.290 175.134 176.300 0.208 0.000 0.980 108 R CA -0.325 55.856 56.100 0.135 0.000 0.867 108 R CB 0.902 31.265 30.300 0.104 0.000 1.163 108 R HN 0.714 nan 8.270 nan 0.000 0.492 109 C N 2.814 122.136 119.300 0.036 0.000 2.401 109 C HA 0.745 5.206 4.460 0.002 0.000 0.356 109 C C -0.584 174.406 174.990 0.000 0.000 1.192 109 C CA -0.615 58.432 59.018 0.048 0.000 2.028 109 C CB 1.152 28.733 27.740 -0.265 0.000 2.344 109 C HN 0.988 nan 8.230 nan 0.000 0.525 110 E N 0.115 120.426 120.200 0.185 0.000 2.401 110 E HA 0.683 5.034 4.350 0.002 0.000 0.280 110 E C -1.614 175.126 176.600 0.234 0.000 1.039 110 E CA -0.801 55.684 56.400 0.142 0.000 0.814 110 E CB 1.510 31.293 29.700 0.140 0.000 1.275 110 E HN 0.901 nan 8.360 nan 0.000 0.448 111 A N 1.012 123.920 122.820 0.146 0.000 2.371 111 A HA 0.512 4.833 4.320 0.002 0.000 0.311 111 A C -0.230 177.402 177.584 0.081 0.000 1.068 111 A CA -0.869 51.251 52.037 0.138 0.000 0.744 111 A CB 1.530 20.599 19.000 0.116 0.000 1.239 111 A HN 0.604 nan 8.150 nan 0.000 0.435 112 K N 0.620 121.074 120.400 0.090 0.000 2.487 112 K HA 0.068 4.390 4.320 0.002 0.000 0.192 112 K C -0.298 176.328 176.600 0.044 0.000 1.027 112 K CA 0.955 57.311 56.287 0.115 0.000 1.054 112 K CB -0.192 32.382 32.500 0.124 0.000 0.824 112 K HN 0.872 nan 8.250 nan 0.000 0.510 113 N N -3.547 115.057 118.700 -0.161 0.000 4.397 113 N HA -0.084 4.658 4.740 0.002 0.000 0.215 113 N C -0.625 174.601 175.510 -0.473 0.000 1.272 113 N CA -0.759 51.982 53.050 -0.515 0.000 0.813 113 N CB -0.311 37.868 38.487 -0.513 0.000 1.493 113 N HN -0.172 nan 8.380 nan 0.000 0.466 114 Y N -0.086 119.986 120.300 -0.379 0.000 2.584 114 Y HA 0.001 4.553 4.550 0.002 0.000 0.317 114 Y C 2.242 178.028 175.900 -0.190 0.000 1.208 114 Y CA 0.580 58.546 58.100 -0.224 0.000 1.299 114 Y CB -0.413 37.920 38.460 -0.211 0.000 1.047 114 Y HN 0.717 nan 8.280 nan 0.000 0.506 115 S N -0.543 115.086 115.700 -0.119 0.000 2.400 115 S HA -0.089 4.382 4.470 0.002 0.000 0.232 115 S C 1.961 176.569 174.600 0.013 0.000 1.025 115 S CA 1.056 59.211 58.200 -0.075 0.000 0.993 115 S CB -0.559 62.590 63.200 -0.085 0.000 0.808 115 S HN 0.684 nan 8.310 nan 0.000 0.478 116 G N 0.574 109.418 108.800 0.073 0.000 2.143 116 G HA2 -0.200 3.761 3.960 0.002 0.000 0.175 116 G HA3 -0.200 3.761 3.960 0.002 0.000 0.175 116 G C -0.068 174.934 174.900 0.171 0.000 1.004 116 G CA -0.059 45.134 45.100 0.154 0.000 0.671 116 G HN 0.749 nan 8.290 nan 0.000 0.512 117 R N 0.204 120.766 120.500 0.103 0.000 2.360 117 R HA 0.696 5.037 4.340 0.002 0.000 0.318 117 R C -0.222 176.116 176.300 0.063 0.000 0.950 117 R CA -0.866 55.222 56.100 -0.020 0.000 0.837 117 R CB 0.434 30.702 30.300 -0.053 0.000 1.165 117 R HN 0.404 nan 8.270 nan 0.000 0.458 118 F N -0.224 119.747 119.950 0.035 0.000 2.640 118 F HA 0.697 5.225 4.527 0.002 0.000 0.324 118 F C -1.021 174.753 175.800 -0.043 0.000 1.077 118 F CA -1.011 57.008 58.000 0.032 0.000 0.965 118 F CB 1.788 40.846 39.000 0.096 0.000 1.351 118 F HN 0.129 nan 8.300 nan 0.000 0.487 119 T N 0.692 115.266 114.554 0.032 0.000 2.876 119 T HA 0.601 4.952 4.350 0.002 0.000 0.289 119 T C -1.389 173.164 174.700 -0.245 0.000 1.014 119 T CA -0.540 61.333 62.100 -0.380 0.000 0.986 119 T CB 1.348 69.684 68.868 -0.885 0.000 1.021 119 T HN 0.869 nan 8.240 nan 0.000 0.458 120 C N 2.309 121.453 119.300 -0.259 0.000 2.455 120 C HA 0.690 5.151 4.460 0.002 0.000 0.320 120 C C -0.681 174.198 174.990 -0.185 0.000 1.226 120 C CA -1.212 57.844 59.018 0.065 0.000 1.569 120 C CB 0.695 28.644 27.740 0.348 0.000 2.200 120 C HN 0.772 nan 8.230 nan 0.000 0.491 121 W N 1.964 123.288 121.300 0.041 0.000 2.666 121 W HA 0.568 5.229 4.660 0.002 0.000 0.334 121 W C -1.001 175.540 176.519 0.036 0.000 1.051 121 W CA -0.321 56.936 57.345 -0.147 0.000 1.224 121 W CB 1.828 31.224 29.460 -0.107 0.000 1.405 121 W HN 0.996 nan 8.180 nan 0.000 0.513 122 W N 2.142 123.521 121.300 0.133 0.000 2.962 122 W HA 0.789 5.450 4.660 0.002 0.000 0.341 122 W C -1.974 174.597 176.519 0.086 0.000 1.155 122 W CA -1.231 56.140 57.345 0.044 0.000 1.165 122 W CB 0.526 29.904 29.460 -0.137 0.000 1.435 122 W HN 0.006 nan 8.180 nan 0.000 0.546 123 L N 2.355 123.764 121.223 0.310 0.000 2.346 123 L HA 0.746 5.087 4.340 0.002 0.000 0.276 123 L C -0.236 176.804 176.870 0.285 0.000 1.006 123 L CA -0.636 54.337 54.840 0.222 0.000 0.817 123 L CB 2.132 44.272 42.059 0.134 0.000 1.272 123 L HN 0.657 nan 8.230 nan 0.000 0.421 124 T N -0.733 114.006 114.554 0.309 0.000 2.900 124 T HA 0.255 4.606 4.350 0.002 0.000 0.303 124 T C 0.686 175.583 174.700 0.328 0.000 1.142 124 T CA 0.081 62.377 62.100 0.327 0.000 1.007 124 T CB 1.732 70.867 68.868 0.444 0.000 1.156 124 T HN 0.810 nan 8.240 nan 0.000 0.490 125 T N 1.624 116.329 114.554 0.252 0.000 2.894 125 T HA 0.142 4.493 4.350 0.002 0.000 0.258 125 T C 0.983 175.864 174.700 0.302 0.000 1.043 125 T CA 0.356 62.615 62.100 0.266 0.000 1.141 125 T CB -0.448 68.510 68.868 0.150 0.000 0.873 125 T HN 0.433 nan 8.240 nan 0.000 0.449 126 I N 3.793 124.428 120.570 0.109 0.000 2.943 126 I HA -0.007 4.164 4.170 0.002 0.000 0.296 126 I C 1.529 177.496 176.117 -0.250 0.000 1.220 126 I CA 0.132 61.374 61.300 -0.097 0.000 1.409 126 I CB 0.350 38.158 38.000 -0.320 0.000 1.374 126 I HN 0.380 nan 8.210 nan 0.000 0.545 127 S N 1.900 117.379 115.700 -0.369 0.000 2.486 127 S HA 0.138 4.609 4.470 0.002 0.000 0.220 127 S C 0.862 175.287 174.600 -0.291 0.000 1.011 127 S CA 0.030 57.842 58.200 -0.646 0.000 0.921 127 S CB 0.242 63.159 63.200 -0.472 0.000 0.785 127 S HN 0.698 nan 8.310 nan 0.000 0.517 128 T N 1.148 115.616 114.554 -0.144 0.000 2.883 128 T HA 0.438 4.789 4.350 0.002 0.000 0.301 128 T C -1.901 172.830 174.700 0.052 0.000 1.158 128 T CA -0.437 61.634 62.100 -0.047 0.000 1.007 128 T CB 1.140 69.991 68.868 -0.029 0.000 1.186 128 T HN 0.074 nan 8.240 nan 0.000 0.499 129 D N 1.338 121.756 120.400 0.030 0.000 2.739 129 D HA -0.126 4.515 4.640 0.002 0.000 0.240 129 D C -0.754 175.601 176.300 0.092 0.000 1.114 129 D CA 0.649 54.682 54.000 0.054 0.000 0.695 129 D CB -0.992 39.838 40.800 0.050 0.000 1.078 129 D HN 0.363 nan 8.370 nan 0.000 0.434 130 L N 0.726 121.900 121.223 -0.082 0.000 2.349 130 L HA 0.483 4.825 4.340 0.002 0.000 0.278 130 L C 0.500 177.119 176.870 -0.419 0.000 0.996 130 L CA -0.275 54.375 54.840 -0.316 0.000 0.825 130 L CB 2.101 43.943 42.059 -0.362 0.000 1.243 130 L HN 0.099 nan 8.230 nan 0.000 0.412 131 T N 0.531 114.754 114.554 -0.552 0.000 2.893 131 T HA 0.693 5.044 4.350 0.002 0.000 0.293 131 T C -1.102 173.254 174.700 -0.573 0.000 1.027 131 T CA -0.417 61.449 62.100 -0.390 0.000 0.988 131 T CB 1.529 70.291 68.868 -0.176 0.000 1.043 131 T HN 0.180 nan 8.240 nan 0.000 0.461 132 F N 2.066 121.974 119.950 -0.069 0.000 2.745 132 F HA 0.556 5.084 4.527 0.002 0.000 0.343 132 F C 0.237 176.023 175.800 -0.023 0.000 1.196 132 F CA -0.871 57.081 58.000 -0.081 0.000 1.021 132 F CB 1.987 40.959 39.000 -0.045 0.000 1.297 132 F HN 0.717 nan 8.300 nan 0.000 0.486 133 S N 2.790 118.594 115.700 0.172 0.000 2.480 133 S HA 0.758 5.229 4.470 0.002 0.000 0.286 133 S C -1.023 173.625 174.600 0.080 0.000 1.180 133 S CA -0.378 57.893 58.200 0.119 0.000 1.075 133 S CB 1.029 64.291 63.200 0.103 0.000 0.996 133 S HN 0.340 nan 8.310 nan 0.000 0.487 134 V N 6.174 126.136 119.914 0.080 0.000 2.384 134 V HA 0.506 4.627 4.120 0.002 0.000 0.287 134 V C -0.821 175.310 176.094 0.061 0.000 1.020 134 V CA -0.646 61.689 62.300 0.058 0.000 0.850 134 V CB 1.614 33.499 31.823 0.104 0.000 0.987 134 V HN 0.934 nan 8.190 nan 0.000 0.436 135 K N 3.517 123.948 120.400 0.052 0.000 2.345 135 K HA 0.797 5.118 4.320 0.002 0.000 0.255 135 K C -0.716 175.922 176.600 0.063 0.000 0.934 135 K CA -0.455 55.860 56.287 0.048 0.000 0.801 135 K CB 2.203 34.721 32.500 0.030 0.000 1.137 135 K HN 0.486 nan 8.250 nan 0.000 0.424 136 S N 1.616 117.361 115.700 0.075 0.000 2.549 136 S HA 0.734 5.206 4.470 0.002 0.000 0.280 136 S C -1.295 173.340 174.600 0.058 0.000 1.109 136 S CA -0.444 57.816 58.200 0.101 0.000 0.905 136 S CB 1.313 64.654 63.200 0.236 0.000 1.081 136 S HN 0.797 nan 8.310 nan 0.000 0.477 137 S N 2.955 118.666 115.700 0.018 0.000 2.625 137 S HA 0.618 5.089 4.470 0.002 0.000 0.271 137 S C -1.343 173.229 174.600 -0.048 0.000 1.161 137 S CA -1.019 57.178 58.200 -0.005 0.000 0.820 137 S CB 1.561 64.749 63.200 -0.020 0.000 1.137 137 S HN 0.878 nan 8.310 nan 0.000 0.470 138 R N 0.787 121.261 120.500 -0.043 0.000 2.275 138 R HA 0.571 4.913 4.340 0.002 0.000 0.326 138 R C 0.092 176.353 176.300 -0.065 0.000 0.973 138 R CA 0.568 56.620 56.100 -0.080 0.000 0.854 138 R CB 0.384 30.657 30.300 -0.046 0.000 1.156 138 R HN 1.811 nan 8.270 nan 0.000 0.487 139 G N 2.010 110.754 108.800 -0.092 0.000 2.785 139 G HA2 -0.241 3.721 3.960 0.002 0.000 0.686 139 G HA3 -0.241 3.721 3.960 0.002 0.000 0.686 139 G C 0.098 174.965 174.900 -0.054 0.000 1.155 139 G CA -0.263 44.798 45.100 -0.065 0.000 0.760 139 G HN 0.635 nan 8.290 nan 0.000 0.624 140 S N 0.454 116.124 115.700 -0.050 0.000 2.324 140 S HA 0.358 4.830 4.470 0.002 0.000 0.210 140 S C 1.752 176.334 174.600 -0.031 0.000 1.027 140 S CA 1.132 59.306 58.200 -0.043 0.000 0.945 140 S CB -0.253 62.921 63.200 -0.043 0.000 0.908 140 S HN 1.973 nan 8.310 nan 0.000 0.496 141 S N 2.683 118.368 115.700 -0.024 0.000 2.808 141 S HA 0.115 4.586 4.470 0.002 0.000 0.342 141 S C -0.294 174.297 174.600 -0.015 0.000 1.154 141 S CA 0.282 58.471 58.200 -0.017 0.000 1.476 141 S CB -1.623 61.571 63.200 -0.011 0.000 1.290 141 S HN 0.447 nan 8.310 nan 0.000 0.582 142 D N 2.846 123.236 120.400 -0.017 0.000 3.360 142 D HA -0.084 4.557 4.640 0.002 0.000 0.253 142 D C -2.442 173.848 176.300 -0.016 0.000 1.039 142 D CA -0.319 53.672 54.000 -0.014 0.000 0.980 142 D CB -0.472 40.323 40.800 -0.008 0.000 0.986 142 D HN 0.342 nan 8.370 nan 0.000 0.422 143 P HA 0.060 nan 4.420 nan 0.000 0.271 143 P C -0.425 176.867 177.300 -0.013 0.000 1.228 143 P CA 0.464 63.551 63.100 -0.022 0.000 0.797 143 P CB 0.414 32.101 31.700 -0.022 0.000 0.914 144 Q N -0.249 119.545 119.800 -0.011 0.000 2.280 144 Q HA 0.398 4.739 4.340 0.002 0.000 0.259 144 Q C -0.425 175.579 176.000 0.007 0.000 0.964 144 Q CA -0.642 55.160 55.803 -0.001 0.000 0.844 144 Q CB 1.305 30.043 28.738 0.000 0.000 1.334 144 Q HN 0.657 nan 8.270 nan 0.000 0.423 145 G N 1.728 110.535 108.800 0.011 0.000 2.109 145 G HA2 0.181 4.142 3.960 0.002 0.000 0.249 145 G HA3 0.181 4.142 3.960 0.002 0.000 0.249 145 G C -0.312 174.608 174.900 0.034 0.000 1.126 145 G CA 0.122 45.233 45.100 0.018 0.000 0.923 145 G HN 0.333 nan 8.290 nan 0.000 0.439 146 V N 2.937 122.876 119.914 0.042 0.000 2.447 146 V HA 0.296 4.418 4.120 0.002 0.000 0.292 146 V C 0.206 176.319 176.094 0.032 0.000 1.021 146 V CA -0.977 61.362 62.300 0.065 0.000 0.850 146 V CB 1.531 33.438 31.823 0.140 0.000 1.005 146 V HN 0.846 nan 8.190 nan 0.000 0.426 147 T N 2.532 117.088 114.554 0.003 0.000 2.752 147 T HA 0.302 4.653 4.350 0.002 0.000 0.295 147 T C 0.088 174.760 174.700 -0.047 0.000 0.923 147 T CA -0.255 61.836 62.100 -0.016 0.000 1.112 147 T CB 0.252 69.108 68.868 -0.020 0.000 0.884 147 T HN 0.673 nan 8.240 nan 0.000 0.525 148 C N 3.402 122.688 119.300 -0.024 0.000 2.350 148 C HA 0.642 5.103 4.460 0.002 0.000 0.348 148 C C 1.769 176.744 174.990 -0.025 0.000 1.260 148 C CA -0.743 58.255 59.018 -0.034 0.000 1.966 148 C CB 0.395 28.148 27.740 0.021 0.000 2.380 148 C HN 1.121 nan 8.230 nan 0.000 0.535 149 G N 2.223 110.995 108.800 -0.048 0.000 3.440 149 G HA2 0.480 4.441 3.960 0.002 0.000 0.263 149 G HA3 0.480 4.441 3.960 0.002 0.000 0.263 149 G C 0.503 175.402 174.900 -0.001 0.000 1.236 149 G CA 0.731 45.810 45.100 -0.034 0.000 0.927 149 G HN 1.730 nan 8.290 nan 0.000 0.530 150 A N -1.350 121.492 122.820 0.036 0.000 2.434 150 A HA 0.298 4.619 4.320 0.002 0.000 0.686 150 A C 0.607 178.249 177.584 0.096 0.000 0.139 150 A CA -0.150 51.931 52.037 0.073 0.000 0.029 150 A CB -1.256 17.775 19.000 0.052 0.000 3.971 150 A HN 2.074 nan 8.150 nan 0.000 0.548 151 A N 4.421 127.354 122.820 0.188 0.000 2.473 151 A HA 0.555 4.876 4.320 0.002 0.000 0.282 151 A C 0.988 178.689 177.584 0.196 0.000 1.163 151 A CA 1.104 53.284 52.037 0.240 0.000 0.827 151 A CB -0.576 18.756 19.000 0.554 0.000 1.098 151 A HN 1.595 nan 8.150 nan 0.000 0.515 152 T N 1.652 116.271 114.554 0.108 0.000 2.771 152 T HA 0.460 4.811 4.350 0.002 0.000 0.290 152 T C 0.034 174.903 174.700 0.281 0.000 1.005 152 T CA -0.142 62.038 62.100 0.133 0.000 0.944 152 T CB 0.554 69.433 68.868 0.018 0.000 1.147 152 T HN 0.699 nan 8.240 nan 0.000 0.534 153 L N 1.071 122.402 121.223 0.180 0.000 2.345 153 L HA 0.456 4.797 4.340 0.002 0.000 0.274 153 L C 1.326 178.140 176.870 -0.094 0.000 0.999 153 L CA -0.251 54.547 54.840 -0.070 0.000 0.849 153 L CB 1.194 43.158 42.059 -0.159 0.000 1.220 153 L HN 0.670 nan 8.230 nan 0.000 0.422 154 S N 4.076 119.696 115.700 -0.132 0.000 2.402 154 S HA 0.349 4.820 4.470 0.002 0.000 0.229 154 S C 0.730 175.312 174.600 -0.031 0.000 1.021 154 S CA 0.657 58.824 58.200 -0.056 0.000 0.974 154 S CB -0.096 63.101 63.200 -0.005 0.000 0.800 154 S HN 1.176 nan 8.310 nan 0.000 0.484 155 A N 0.180 122.956 122.820 -0.073 0.000 2.567 155 A HA 0.597 4.918 4.320 0.002 0.000 0.291 155 A C -1.694 175.818 177.584 -0.121 0.000 1.048 155 A CA -0.688 51.308 52.037 -0.068 0.000 0.661 155 A CB 0.667 19.640 19.000 -0.044 0.000 1.288 155 A HN 0.582 nan 8.150 nan 0.000 0.424 156 E N 0.660 120.787 120.200 -0.121 0.000 2.256 156 E HA 0.725 5.076 4.350 0.002 0.000 0.268 156 E C -0.530 175.949 176.600 -0.203 0.000 0.877 156 E CA -0.939 55.332 56.400 -0.214 0.000 0.757 156 E CB 1.932 31.522 29.700 -0.183 0.000 1.183 156 E HN 0.862 nan 8.360 nan 0.000 0.418 157 R N 0.622 120.975 120.500 -0.245 0.000 2.905 157 R HA 0.713 5.054 4.340 0.002 0.000 0.260 157 R C -1.083 175.096 176.300 -0.202 0.000 1.086 157 R CA -1.027 54.965 56.100 -0.180 0.000 0.978 157 R CB 1.124 31.345 30.300 -0.131 0.000 1.215 157 R HN 0.289 nan 8.270 nan 0.000 0.480 158 V N 0.239 120.070 119.914 -0.137 0.000 2.539 158 V HA 0.558 4.679 4.120 0.002 0.000 0.292 158 V C 0.981 177.021 176.094 -0.091 0.000 1.045 158 V CA -0.251 61.980 62.300 -0.116 0.000 0.945 158 V CB 1.151 32.926 31.823 -0.080 0.000 0.993 158 V HN 0.980 nan 8.190 nan 0.000 0.464 159 R N 2.168 122.621 120.500 -0.079 0.000 2.633 159 R HA 0.586 4.927 4.340 0.002 0.000 0.348 159 R C 1.389 177.668 176.300 -0.035 0.000 1.100 159 R CA 1.075 57.143 56.100 -0.053 0.000 1.068 159 R CB -0.243 30.030 30.300 -0.045 0.000 1.351 159 R HN 1.732 nan 8.270 nan 0.000 0.575 160 G N 0.637 109.416 108.800 -0.036 0.000 5.452 160 G HA2 -0.472 3.490 3.960 0.002 0.000 0.310 160 G HA3 -0.472 3.490 3.960 0.002 0.000 0.310 160 G C 1.201 176.091 174.900 -0.016 0.000 1.392 160 G CA 0.875 45.961 45.100 -0.024 0.000 0.942 160 G HN 0.550 nan 8.290 nan 0.000 0.776 161 D N 1.453 121.847 120.400 -0.009 0.000 2.173 161 D HA 0.012 4.653 4.640 0.002 0.000 0.205 161 D C 1.188 177.489 176.300 0.002 0.000 1.002 161 D CA 1.710 55.711 54.000 0.001 0.000 0.881 161 D CB -0.061 40.744 40.800 0.008 0.000 1.062 161 D HN 0.527 nan 8.370 nan 0.000 0.459 162 N N -0.477 118.225 118.700 0.004 0.000 2.469 162 N HA 0.223 4.964 4.740 0.002 0.000 0.286 162 N C -0.830 174.664 175.510 -0.027 0.000 1.275 162 N CA -0.617 52.439 53.050 0.010 0.000 0.790 162 N CB 1.259 39.773 38.487 0.044 0.000 1.446 162 N HN -0.011 nan 8.380 nan 0.000 0.501 163 K N 0.768 121.141 120.400 -0.045 0.000 2.414 163 K HA 0.014 4.335 4.320 0.002 0.000 0.272 163 K C -0.108 176.304 176.600 -0.313 0.000 0.993 163 K CA 0.389 56.538 56.287 -0.231 0.000 0.964 163 K CB 0.680 32.973 32.500 -0.345 0.000 0.925 163 K HN 0.457 nan 8.250 nan 0.000 0.487 164 E N 3.017 122.955 120.200 -0.438 0.000 2.158 164 E HA 0.154 4.505 4.350 0.002 0.000 0.271 164 E C -1.459 174.835 176.600 -0.510 0.000 0.911 164 E CA -0.674 55.548 56.400 -0.296 0.000 0.767 164 E CB 0.732 30.340 29.700 -0.152 0.000 1.120 164 E HN 0.354 nan 8.360 nan 0.000 0.405 165 Y N 2.304 122.571 120.300 -0.056 0.000 2.335 165 Y HA 0.221 4.772 4.550 0.002 0.000 0.339 165 Y C 0.392 176.126 175.900 -0.278 0.000 0.987 165 Y CA -0.580 57.409 58.100 -0.185 0.000 1.140 165 Y CB 1.193 39.549 38.460 -0.173 0.000 1.173 165 Y HN 0.377 nan 8.280 nan 0.000 0.486 166 E N 4.203 124.236 120.200 -0.278 0.000 2.081 166 E HA 0.208 4.560 4.350 0.002 0.000 0.276 166 E C -1.243 175.073 176.600 -0.474 0.000 0.950 166 E CA -0.364 55.877 56.400 -0.265 0.000 0.776 166 E CB 0.683 30.311 29.700 -0.118 0.000 1.094 166 E HN 0.661 nan 8.360 nan 0.000 0.402 167 Y N 0.993 120.998 120.300 -0.491 0.000 2.496 167 Y HA 0.355 4.906 4.550 0.002 0.000 0.325 167 Y C 0.831 176.047 175.900 -1.140 0.000 1.271 167 Y CA -0.131 57.456 58.100 -0.854 0.000 1.368 167 Y CB 1.661 39.373 38.460 -1.245 0.000 1.415 167 Y HN 0.508 nan 8.280 nan 0.000 0.527 168 S N -0.328 114.784 115.700 -0.980 0.000 2.622 168 S HA 0.545 5.016 4.470 0.002 0.000 0.275 168 S C -2.070 172.203 174.600 -0.545 0.000 1.112 168 S CA -0.709 56.922 58.200 -0.950 0.000 0.837 168 S CB 0.862 63.502 63.200 -0.933 0.000 1.082 168 S HN 1.046 nan 8.310 nan 0.000 0.456 169 V N 0.780 120.449 119.914 -0.408 0.000 3.114 169 V HA 0.806 4.927 4.120 0.002 0.000 0.308 169 V C -1.568 174.359 176.094 -0.279 0.000 1.168 169 V CA -0.506 61.687 62.300 -0.178 0.000 1.015 169 V CB 2.069 33.928 31.823 0.060 0.000 1.050 169 V HN 1.068 nan 8.190 nan 0.000 0.433 170 E N 2.066 122.123 120.200 -0.238 0.000 2.221 170 E HA 0.665 5.017 4.350 0.002 0.000 0.268 170 E C -1.468 174.917 176.600 -0.358 0.000 0.933 170 E CA -0.311 55.904 56.400 -0.309 0.000 0.809 170 E CB 1.955 31.522 29.700 -0.221 0.000 1.190 170 E HN 0.896 nan 8.360 nan 0.000 0.406 171 C N 1.153 120.091 119.300 -0.604 0.000 2.888 171 C HA 0.435 4.896 4.460 0.002 0.000 0.308 171 C C -0.614 174.046 174.990 -0.550 0.000 1.213 171 C CA -0.861 57.784 59.018 -0.621 0.000 1.461 171 C CB 1.761 28.934 27.740 -0.945 0.000 1.934 171 C HN 0.668 nan 8.230 nan 0.000 0.474 172 Q N 1.601 121.249 119.800 -0.253 0.000 2.340 172 Q HA 0.455 4.796 4.340 0.002 0.000 0.268 172 Q C -0.554 175.438 176.000 -0.014 0.000 1.031 172 Q CA -0.064 55.673 55.803 -0.111 0.000 0.804 172 Q CB 1.317 30.009 28.738 -0.076 0.000 1.286 172 Q HN 0.793 nan 8.270 nan 0.000 0.448 173 E N 3.241 123.485 120.200 0.074 0.000 2.257 173 E HA 0.059 4.411 4.350 0.002 0.000 0.278 173 E C -0.410 176.218 176.600 0.047 0.000 1.049 173 E CA -0.312 56.148 56.400 0.100 0.000 0.876 173 E CB 0.722 30.507 29.700 0.142 0.000 1.035 173 E HN 0.594 nan 8.360 nan 0.000 0.419 174 D N 2.936 123.355 120.400 0.032 0.000 2.126 174 D HA -0.154 4.487 4.640 0.002 0.000 0.190 174 D C 0.065 176.375 176.300 0.016 0.000 1.001 174 D CA 1.333 55.343 54.000 0.016 0.000 0.841 174 D CB 0.001 40.808 40.800 0.012 0.000 0.949 174 D HN 0.256 nan 8.370 nan 0.000 0.446 175 S N -0.290 115.424 115.700 0.022 0.000 2.399 175 S HA 0.634 5.105 4.470 0.002 0.000 0.215 175 S C -0.642 173.975 174.600 0.028 0.000 1.456 175 S CA -0.618 57.593 58.200 0.019 0.000 1.199 175 S CB 1.029 64.237 63.200 0.013 0.000 1.063 175 S HN 0.324 nan 8.310 nan 0.000 0.476 176 A N 1.452 124.290 122.820 0.031 0.000 2.306 176 A HA 0.738 5.059 4.320 0.002 0.000 0.330 176 A C -0.378 177.227 177.584 0.035 0.000 1.146 176 A CA -0.547 51.517 52.037 0.044 0.000 0.827 176 A CB 0.931 19.969 19.000 0.064 0.000 1.178 176 A HN 0.702 nan 8.150 nan 0.000 0.490 177 C N 3.429 122.757 119.300 0.046 0.000 2.437 177 C HA 0.536 4.997 4.460 0.002 0.000 0.307 177 C C -1.480 173.546 174.990 0.060 0.000 1.093 177 C CA -1.176 57.865 59.018 0.037 0.000 1.463 177 C CB 0.318 28.072 27.740 0.024 0.000 1.926 177 C HN 0.783 nan 8.230 nan 0.000 0.420 178 P HA -0.078 nan 4.420 nan 0.000 0.216 178 P C 1.482 178.882 177.300 0.166 0.000 1.153 178 P CA 1.608 64.778 63.100 0.118 0.000 0.848 178 P CB 0.223 31.937 31.700 0.023 0.000 0.787 179 A N -0.096 122.792 122.820 0.114 0.000 1.930 179 A HA 0.154 4.475 4.320 0.002 0.000 0.217 179 A C 1.448 179.044 177.584 0.020 0.000 1.175 179 A CA 0.942 53.004 52.037 0.040 0.000 0.627 179 A CB -1.491 17.442 19.000 -0.112 0.000 0.815 179 A HN 0.270 nan 8.150 nan 0.000 0.443 180 A N 0.295 123.120 122.820 0.009 0.000 2.536 180 A HA 0.272 4.594 4.320 0.002 0.000 0.234 180 A C 0.395 177.955 177.584 -0.040 0.000 1.076 180 A CA 0.414 52.445 52.037 -0.009 0.000 0.769 180 A CB -0.088 18.915 19.000 0.005 0.000 1.020 180 A HN 0.561 nan 8.150 nan 0.000 0.508 181 E N 1.909 122.073 120.200 -0.060 0.000 2.014 181 E HA 0.210 4.562 4.350 0.002 0.000 0.275 181 E C -0.358 176.188 176.600 -0.090 0.000 0.997 181 E CA -0.410 55.925 56.400 -0.108 0.000 0.804 181 E CB 0.218 29.847 29.700 -0.117 0.000 1.090 181 E HN 0.685 nan 8.360 nan 0.000 0.401 182 E N 2.712 122.867 120.200 -0.076 0.000 2.442 182 E HA -0.013 4.338 4.350 0.002 0.000 0.262 182 E C 0.120 176.669 176.600 -0.086 0.000 1.004 182 E CA 0.308 56.719 56.400 0.019 0.000 0.928 182 E CB 0.804 30.648 29.700 0.239 0.000 0.937 182 E HN 0.590 nan 8.360 nan 0.000 0.446 183 S N 2.127 117.897 115.700 0.117 0.000 2.589 183 S HA 0.175 4.646 4.470 0.002 0.000 0.235 183 S C 0.387 175.213 174.600 0.376 0.000 1.051 183 S CA -0.458 57.821 58.200 0.131 0.000 0.978 183 S CB 0.334 63.568 63.200 0.058 0.000 0.929 183 S HN 0.352 nan 8.310 nan 0.000 0.523 184 L N 3.509 124.951 121.223 0.365 0.000 2.341 184 L HA 0.597 4.938 4.340 0.002 0.000 0.278 184 L C -2.776 174.104 176.870 0.018 0.000 1.005 184 L CA -2.411 52.535 54.840 0.177 0.000 0.818 184 L CB 2.452 44.549 42.059 0.062 0.000 1.259 184 L HN -0.007 nan 8.230 nan 0.000 0.418 185 P HA 0.276 nan 4.420 nan 0.000 0.279 185 P C -0.879 176.133 177.300 -0.480 0.000 1.252 185 P CA -0.565 62.132 63.100 -0.672 0.000 0.811 185 P CB 1.392 32.627 31.700 -0.774 0.000 1.035 186 I N 1.353 121.510 120.570 -0.689 0.000 2.581 186 I HA 0.234 4.405 4.170 0.002 0.000 0.288 186 I C 1.125 176.813 176.117 -0.715 0.000 1.047 186 I CA -0.546 60.352 61.300 -0.670 0.000 1.374 186 I CB -0.401 36.989 38.000 -1.016 0.000 1.423 186 I HN 0.408 nan 8.210 nan 0.000 0.549 187 E N 4.319 124.283 120.200 -0.394 0.000 2.238 187 E HA 0.651 5.002 4.350 0.002 0.000 0.267 187 E C -1.441 175.092 176.600 -0.112 0.000 0.887 187 E CA -0.867 55.384 56.400 -0.249 0.000 0.769 187 E CB 2.627 32.243 29.700 -0.140 0.000 1.187 187 E HN 0.195 nan 8.360 nan 0.000 0.416 188 V N 2.928 122.843 119.914 0.001 0.000 2.448 188 V HA 0.363 4.484 4.120 0.002 0.000 0.295 188 V C -0.564 175.570 176.094 0.066 0.000 1.025 188 V CA -0.657 61.712 62.300 0.115 0.000 0.859 188 V CB 1.258 33.245 31.823 0.273 0.000 0.988 188 V HN 0.678 nan 8.190 nan 0.000 0.431 189 M N 5.092 124.714 119.600 0.037 0.000 2.227 189 M HA 0.570 5.051 4.480 0.002 0.000 0.335 189 M C -0.802 175.487 176.300 -0.017 0.000 1.053 189 M CA -0.279 55.027 55.300 0.009 0.000 0.973 189 M CB 2.031 34.630 32.600 -0.002 0.000 1.623 189 M HN 0.348 nan 8.290 nan 0.000 0.434 190 V N 2.819 122.696 119.914 -0.062 0.000 2.378 190 V HA 0.291 4.412 4.120 0.002 0.000 0.288 190 V C -0.825 175.216 176.094 -0.088 0.000 1.016 190 V CA -0.865 61.339 62.300 -0.160 0.000 0.840 190 V CB 1.580 33.118 31.823 -0.476 0.000 0.994 190 V HN 0.668 nan 8.190 nan 0.000 0.431 191 D N 4.901 125.299 120.400 -0.004 0.000 2.374 191 D HA 0.354 4.995 4.640 0.002 0.000 0.240 191 D C 0.388 176.722 176.300 0.056 0.000 1.229 191 D CA 0.210 54.242 54.000 0.053 0.000 0.895 191 D CB 1.518 42.456 40.800 0.229 0.000 1.046 191 D HN 0.649 nan 8.370 nan 0.000 0.498 192 A N 3.100 125.874 122.820 -0.075 0.000 2.506 192 A HA 0.366 4.687 4.320 0.002 0.000 0.320 192 A C 0.030 177.534 177.584 -0.133 0.000 1.424 192 A CA -0.593 51.472 52.037 0.047 0.000 1.044 192 A CB 0.243 19.393 19.000 0.250 0.000 1.140 192 A HN 0.321 nan 8.150 nan 0.000 0.538 193 V N 4.092 123.902 119.914 -0.172 0.000 2.350 193 V HA 0.224 4.345 4.120 0.002 0.000 0.276 193 V C -0.248 175.778 176.094 -0.112 0.000 1.028 193 V CA -0.293 61.952 62.300 -0.091 0.000 0.860 193 V CB 0.742 32.567 31.823 0.004 0.000 0.990 193 V HN 0.852 nan 8.190 nan 0.000 0.453 194 H N 5.338 124.314 119.070 -0.157 0.000 2.786 194 H HA 0.475 5.032 4.556 0.002 0.000 0.284 194 H C 0.298 175.559 175.328 -0.111 0.000 1.104 194 H CA -0.651 55.307 56.048 -0.151 0.000 1.339 194 H CB 0.173 29.860 29.762 -0.124 0.000 1.427 194 H HN 0.768 nan 8.280 nan 0.000 0.497 195 K N 1.338 121.594 120.400 -0.240 0.000 6.001 195 K HA -0.246 4.075 4.320 0.002 0.000 0.277 195 K C 0.456 176.970 176.600 -0.143 0.000 0.834 195 K CA 1.672 57.792 56.287 -0.278 0.000 0.935 195 K CB -1.342 30.854 32.500 -0.506 0.000 0.754 195 K HN 0.453 nan 8.250 nan 0.000 0.818 196 L N 0.675 121.812 121.223 -0.142 0.000 2.537 196 L HA 0.137 4.479 4.340 0.002 0.000 0.224 196 L C 0.805 177.782 176.870 0.178 0.000 1.065 196 L CA 0.251 55.112 54.840 0.035 0.000 0.860 196 L CB 0.083 42.200 42.059 0.097 0.000 1.086 196 L HN 0.309 nan 8.230 nan 0.000 0.482 197 K N 0.399 120.843 120.400 0.073 0.000 2.298 197 K HA 0.031 4.352 4.320 0.002 0.000 0.280 197 K C -1.324 175.355 176.600 0.131 0.000 1.032 197 K CA -0.114 56.286 56.287 0.189 0.000 0.958 197 K CB 0.686 33.189 32.500 0.005 0.000 0.978 197 K HN -0.138 nan 8.250 nan 0.000 0.472 198 Y N 2.723 122.999 120.300 -0.039 0.000 2.409 198 Y HA 0.313 4.865 4.550 0.002 0.000 0.343 198 Y C -1.219 174.467 175.900 -0.356 0.000 0.973 198 Y CA -0.494 57.516 58.100 -0.151 0.000 1.064 198 Y CB 1.620 40.001 38.460 -0.132 0.000 1.207 198 Y HN 0.658 nan 8.280 nan 0.000 0.452 199 E N 3.904 123.416 120.200 -1.148 0.000 2.366 199 E HA 0.273 4.624 4.350 0.002 0.000 0.278 199 E C -1.917 174.009 176.600 -1.123 0.000 0.923 199 E CA -1.169 54.561 56.400 -1.117 0.000 0.761 199 E CB 2.707 31.957 29.700 -0.750 0.000 1.231 199 E HN 0.571 nan 8.360 nan 0.000 0.443 200 Q N 1.719 120.995 119.800 -0.874 0.000 2.353 200 Q HA 0.460 4.802 4.340 0.002 0.000 0.268 200 Q C -2.022 173.657 176.000 -0.535 0.000 1.045 200 Q CA -0.474 55.031 55.803 -0.497 0.000 0.811 200 Q CB 1.201 29.817 28.738 -0.204 0.000 1.305 200 Q HN 0.516 nan 8.270 nan 0.000 0.447 201 Y N 0.887 121.070 120.300 -0.195 0.000 2.462 201 Y HA 0.635 5.187 4.550 0.002 0.000 0.346 201 Y C -0.194 175.669 175.900 -0.062 0.000 0.976 201 Y CA -0.602 57.423 58.100 -0.124 0.000 1.044 201 Y CB 2.661 41.010 38.460 -0.184 0.000 1.230 201 Y HN 0.726 nan 8.280 nan 0.000 0.455 202 T N -1.389 113.269 114.554 0.172 0.000 2.906 202 T HA 0.786 5.137 4.350 0.002 0.000 0.295 202 T C -0.818 173.972 174.700 0.150 0.000 1.061 202 T CA -0.922 61.248 62.100 0.117 0.000 1.000 202 T CB 1.932 70.841 68.868 0.068 0.000 1.103 202 T HN 0.472 nan 8.240 nan 0.000 0.486 203 S N 0.399 116.181 115.700 0.137 0.000 2.548 203 S HA 0.739 5.210 4.470 0.002 0.000 0.276 203 S C -1.222 173.442 174.600 0.107 0.000 1.129 203 S CA -0.593 57.725 58.200 0.197 0.000 0.931 203 S CB 1.718 65.113 63.200 0.326 0.000 1.068 203 S HN 0.843 nan 8.310 nan 0.000 0.480 204 S N 2.793 118.538 115.700 0.075 0.000 2.532 204 S HA 0.948 5.419 4.470 0.002 0.000 0.299 204 S C -1.473 173.092 174.600 -0.059 0.000 1.105 204 S CA -0.561 57.540 58.200 -0.164 0.000 1.018 204 S CB 0.557 63.665 63.200 -0.152 0.000 1.021 204 S HN 0.632 nan 8.310 nan 0.000 0.483 205 F N 0.444 120.214 119.950 -0.300 0.000 2.799 205 F HA 0.657 5.185 4.527 0.002 0.000 0.316 205 F C -2.089 173.458 175.800 -0.422 0.000 1.155 205 F CA -1.670 56.152 58.000 -0.296 0.000 0.916 205 F CB 0.467 39.374 39.000 -0.155 0.000 1.294 205 F HN 0.381 nan 8.300 nan 0.000 0.447 206 F N 2.424 122.510 119.950 0.226 0.000 2.422 206 F HA 0.491 5.019 4.527 0.002 0.000 0.333 206 F C 1.544 177.509 175.800 0.274 0.000 1.095 206 F CA -0.882 57.206 58.000 0.148 0.000 1.038 206 F CB 1.493 40.555 39.000 0.103 0.000 1.156 206 F HN 0.470 nan 8.300 nan 0.000 0.483 207 I N 2.146 122.956 120.570 0.399 0.000 2.315 207 I HA -0.290 3.881 4.170 0.002 0.000 0.251 207 I C 2.467 178.746 176.117 0.271 0.000 1.125 207 I CA 1.579 63.065 61.300 0.312 0.000 1.392 207 I CB -0.519 37.650 38.000 0.281 0.000 1.065 207 I HN 0.683 nan 8.210 nan 0.000 0.424 208 R N 0.496 121.188 120.500 0.320 0.000 2.115 208 R HA -0.123 4.219 4.340 0.002 0.000 0.230 208 R C 1.229 177.708 176.300 0.298 0.000 1.111 208 R CA 1.443 57.701 56.100 0.263 0.000 0.976 208 R CB -0.436 29.774 30.300 -0.151 0.000 0.870 208 R HN 0.254 nan 8.270 nan 0.000 0.445 209 D N 1.136 121.747 120.400 0.352 0.000 2.349 209 D HA 0.036 4.678 4.640 0.002 0.000 0.224 209 D C 1.492 177.905 176.300 0.188 0.000 1.029 209 D CA 0.756 54.968 54.000 0.354 0.000 0.879 209 D CB 0.412 41.439 40.800 0.379 0.000 0.906 209 D HN 0.596 nan 8.370 nan 0.000 0.528 210 I N -3.176 117.465 120.570 0.120 0.000 4.240 210 I HA 0.184 4.356 4.170 0.002 0.000 0.331 210 I C 0.178 176.309 176.117 0.023 0.000 1.381 210 I CA -0.344 60.955 61.300 -0.002 0.000 1.136 210 I CB 0.567 38.442 38.000 -0.209 0.000 1.137 210 I HN -0.331 nan 8.210 nan 0.000 0.411 211 I N 3.694 124.289 120.570 0.042 0.000 2.668 211 I HA 0.082 4.253 4.170 0.002 0.000 0.285 211 I C 0.130 176.275 176.117 0.047 0.000 1.168 211 I CA 0.690 61.993 61.300 0.006 0.000 1.424 211 I CB 0.400 38.356 38.000 -0.073 0.000 1.377 211 I HN 0.363 nan 8.210 nan 0.000 0.560 212 K N 8.861 129.295 120.400 0.057 0.000 2.615 212 K HA 0.568 4.889 4.320 0.002 0.000 0.249 212 K C -3.067 173.571 176.600 0.063 0.000 0.977 212 K CA -1.227 55.075 56.287 0.025 0.000 0.833 212 K CB 2.358 34.860 32.500 0.002 0.000 1.208 212 K HN 0.089 nan 8.250 nan 0.000 0.443 213 P HA 0.223 nan 4.420 nan 0.000 0.276 213 P C -0.847 176.471 177.300 0.030 0.000 1.252 213 P CA -0.378 62.753 63.100 0.053 0.000 0.802 213 P CB 0.583 32.143 31.700 -0.234 0.000 1.035 214 D N 1.490 121.942 120.400 0.086 0.000 2.357 214 D HA 0.129 4.770 4.640 0.002 0.000 0.242 214 D C -1.914 174.390 176.300 0.007 0.000 1.153 214 D CA -1.093 52.941 54.000 0.056 0.000 0.918 214 D CB -0.486 40.373 40.800 0.098 0.000 1.181 214 D HN 0.265 nan 8.370 nan 0.000 0.435 215 P HA 0.133 nan 4.420 nan 0.000 0.269 215 P C -2.595 174.702 177.300 -0.004 0.000 1.215 215 P CA -1.095 61.990 63.100 -0.024 0.000 0.780 215 P CB -0.344 31.352 31.700 -0.006 0.000 0.898 216 P HA 0.004 nan 4.420 nan 0.000 0.263 216 P C 0.136 177.467 177.300 0.052 0.000 1.175 216 P CA 0.636 63.729 63.100 -0.012 0.000 0.761 216 P CB 0.181 31.726 31.700 -0.259 0.000 0.794 217 K N 3.699 124.173 120.400 0.123 0.000 2.270 217 K HA 0.103 4.425 4.320 0.002 0.000 0.276 217 K C 0.459 177.142 176.600 0.139 0.000 1.023 217 K CA -0.272 56.093 56.287 0.129 0.000 0.955 217 K CB -0.092 32.504 32.500 0.159 0.000 0.975 217 K HN 0.322 nan 8.250 nan 0.000 0.471 218 N N 2.169 120.931 118.700 0.104 0.000 2.740 218 N HA -0.205 4.536 4.740 0.002 0.000 0.248 218 N C -1.194 174.383 175.510 0.112 0.000 1.062 218 N CA 0.443 53.550 53.050 0.095 0.000 0.704 218 N CB -1.076 37.467 38.487 0.093 0.000 0.968 218 N HN 0.528 nan 8.380 nan 0.000 0.547 219 L N 0.716 122.001 121.223 0.104 0.000 2.534 219 L HA 0.179 4.520 4.340 0.002 0.000 0.271 219 L C 0.076 176.997 176.870 0.085 0.000 1.178 219 L CA 0.912 55.821 54.840 0.115 0.000 0.907 219 L CB 0.434 42.516 42.059 0.038 0.000 1.164 219 L HN 0.189 nan 8.230 nan 0.000 0.482 220 Q N 5.565 125.429 119.800 0.105 0.000 2.377 220 Q HA 0.534 4.875 4.340 0.002 0.000 0.271 220 Q C -1.132 174.903 176.000 0.058 0.000 1.077 220 Q CA -0.728 55.114 55.803 0.064 0.000 0.820 220 Q CB 2.642 31.411 28.738 0.051 0.000 1.347 220 Q HN 0.652 nan 8.270 nan 0.000 0.444 221 L N 1.178 122.420 121.223 0.031 0.000 2.330 221 L HA 0.609 4.951 4.340 0.002 0.000 0.271 221 L C -0.090 176.788 176.870 0.014 0.000 1.013 221 L CA -0.650 54.203 54.840 0.022 0.000 0.816 221 L CB 1.572 43.635 42.059 0.007 0.000 1.287 221 L HN 0.311 nan 8.230 nan 0.000 0.435 222 K N 2.823 123.229 120.400 0.010 0.000 2.729 222 K HA 0.341 4.662 4.320 0.002 0.000 0.269 222 K C -2.792 173.809 176.600 0.002 0.000 1.065 222 K CA -1.415 54.874 56.287 0.005 0.000 1.000 222 K CB 2.218 34.721 32.500 0.004 0.000 1.283 222 K HN 0.131 nan 8.250 nan 0.000 0.491 223 P HA 0.048 nan 4.420 nan 0.000 0.269 223 P C 0.744 178.042 177.300 -0.002 0.000 1.215 223 P CA -0.592 62.506 63.100 -0.003 0.000 0.780 223 P CB 0.708 32.404 31.700 -0.006 0.000 0.898 224 L N 0.461 121.683 121.223 -0.003 0.000 2.418 224 L HA 0.084 4.425 4.340 0.002 0.000 0.218 224 L C 1.617 178.485 176.870 -0.003 0.000 1.125 224 L CA 1.725 56.563 54.840 -0.002 0.000 0.835 224 L CB -1.872 40.186 42.059 -0.002 0.000 0.953 224 L HN 0.645 nan 8.230 nan 0.000 0.454 225 K N -0.322 120.076 120.400 -0.004 0.000 7.914 225 K HA -0.037 4.284 4.320 0.002 0.000 0.294 225 K C 0.123 176.720 176.600 -0.005 0.000 1.555 225 K CA 0.238 56.523 56.287 -0.004 0.000 0.945 225 K CB -1.023 31.475 32.500 -0.003 0.000 0.710 225 K HN 0.093 nan 8.250 nan 0.000 0.510 226 N N 1.209 119.906 118.700 -0.005 0.000 3.052 226 N HA 0.440 5.181 4.740 0.002 0.000 0.302 226 N C -0.913 174.593 175.510 -0.006 0.000 1.332 226 N CA 0.428 53.475 53.050 -0.006 0.000 1.129 226 N CB 1.066 39.550 38.487 -0.005 0.000 1.436 226 N HN 0.474 nan 8.380 nan 0.000 0.536 227 S N -0.162 115.534 115.700 -0.006 0.000 2.594 227 S HA 0.517 4.988 4.470 0.002 0.000 0.296 227 S C 0.375 174.970 174.600 -0.009 0.000 1.124 227 S CA -0.689 57.507 58.200 -0.007 0.000 1.011 227 S CB 0.716 63.913 63.200 -0.005 0.000 1.016 227 S HN 0.503 nan 8.310 nan 0.000 0.485 228 R N 2.843 123.336 120.500 -0.011 0.000 3.732 228 R HA 0.391 4.732 4.340 0.002 0.000 0.258 228 R C 0.192 176.483 176.300 -0.014 0.000 1.661 228 R CA -0.178 55.913 56.100 -0.014 0.000 1.424 228 R CB -0.597 29.693 30.300 -0.016 0.000 1.308 228 R HN 0.706 nan 8.270 nan 0.000 0.634 229 Q N 0.226 120.019 119.800 -0.010 0.000 2.289 229 Q HA 0.574 4.915 4.340 0.002 0.000 0.270 229 Q C -1.371 174.626 176.000 -0.004 0.000 1.038 229 Q CA -0.634 55.164 55.803 -0.008 0.000 0.812 229 Q CB 2.498 31.232 28.738 -0.005 0.000 1.300 229 Q HN 0.359 nan 8.270 nan 0.000 0.427 230 V N -1.295 118.618 119.914 -0.002 0.000 2.769 230 V HA 0.868 4.990 4.120 0.002 0.000 0.312 230 V C -0.406 175.696 176.094 0.014 0.000 1.061 230 V CA -0.429 61.873 62.300 0.004 0.000 0.931 230 V CB 1.219 33.042 31.823 0.001 0.000 1.010 230 V HN 0.875 nan 8.190 nan 0.000 0.433 231 E N 2.556 122.764 120.200 0.014 0.000 1.996 231 E HA 0.580 4.931 4.350 0.002 0.000 0.280 231 E C -0.342 176.279 176.600 0.035 0.000 1.092 231 E CA -0.387 56.024 56.400 0.017 0.000 0.862 231 E CB 0.925 30.627 29.700 0.002 0.000 1.066 231 E HN 0.968 nan 8.360 nan 0.000 0.396 232 V N 2.212 122.169 119.914 0.072 0.000 2.607 232 V HA 0.701 4.822 4.120 0.002 0.000 0.289 232 V C 0.703 176.877 176.094 0.133 0.000 1.053 232 V CA 0.139 62.528 62.300 0.147 0.000 0.996 232 V CB 1.248 33.212 31.823 0.235 0.000 0.995 232 V HN 0.919 nan 8.190 nan 0.000 0.476 233 S N 3.854 119.657 115.700 0.173 0.000 2.550 233 S HA 0.836 5.308 4.470 0.002 0.000 0.270 233 S C -1.330 173.418 174.600 0.246 0.000 1.145 233 S CA -0.770 57.410 58.200 -0.032 0.000 0.852 233 S CB 1.882 65.030 63.200 -0.086 0.000 1.119 233 S HN 0.992 nan 8.310 nan 0.000 0.465 234 W N 0.814 122.031 121.300 -0.138 0.000 3.163 234 W HA 0.899 5.562 4.660 0.004 0.000 0.395 234 W C -1.038 175.414 176.519 -0.112 0.000 1.100 234 W CA -0.948 56.309 57.345 -0.146 0.000 1.134 234 W CB 0.328 29.642 29.460 -0.242 0.000 1.496 234 W HN 0.746 nan 8.180 nan 0.000 0.605 235 E N -0.693 119.648 120.200 0.235 0.000 2.446 235 E HA 0.306 4.657 4.350 0.002 0.000 0.276 235 E C -1.861 174.931 176.600 0.320 0.000 0.969 235 E CA -1.222 55.296 56.400 0.197 0.000 0.800 235 E CB 2.347 32.163 29.700 0.193 0.000 1.341 235 E HN 0.327 nan 8.360 nan 0.000 0.460 236 Y N 1.221 121.626 120.300 0.175 0.000 2.411 236 Y HA 0.149 4.700 4.550 0.002 0.000 0.333 236 Y C -1.957 174.050 175.900 0.178 0.000 1.186 236 Y CA -1.428 56.746 58.100 0.124 0.000 1.381 236 Y CB 0.164 38.480 38.460 -0.239 0.000 1.273 236 Y HN 0.253 nan 8.280 nan 0.000 0.546 237 P HA -0.007 nan 4.420 nan 0.000 0.269 237 P C 0.162 177.650 177.300 0.314 0.000 1.215 237 P CA 0.022 63.261 63.100 0.232 0.000 0.780 237 P CB 0.824 32.632 31.700 0.179 0.000 0.898 238 D N 0.594 121.140 120.400 0.243 0.000 2.116 238 D HA -0.145 4.496 4.640 0.002 0.000 0.193 238 D C 1.624 178.077 176.300 0.255 0.000 0.998 238 D CA 2.011 56.153 54.000 0.236 0.000 0.836 238 D CB -0.700 40.196 40.800 0.160 0.000 0.951 238 D HN 0.458 nan 8.370 nan 0.000 0.449 239 T N -2.321 112.371 114.554 0.231 0.000 3.035 239 T HA -0.140 4.211 4.350 0.002 0.000 0.268 239 T C 1.127 175.979 174.700 0.254 0.000 1.109 239 T CA -0.112 62.107 62.100 0.198 0.000 1.119 239 T CB -0.339 68.627 68.868 0.163 0.000 0.900 239 T HN 0.256 nan 8.240 nan 0.000 0.503 240 W N 2.775 124.175 121.300 0.167 0.000 2.187 240 W HA 0.176 4.837 4.660 0.002 0.000 0.348 240 W C -0.291 176.350 176.519 0.203 0.000 1.282 240 W CA -0.350 57.108 57.345 0.188 0.000 1.271 240 W CB 0.373 30.000 29.460 0.278 0.000 1.170 240 W HN 0.076 nan 8.180 nan 0.000 0.583 241 S N 2.320 117.400 115.700 -1.033 0.000 2.560 241 S HA 0.077 4.548 4.470 0.002 0.000 0.284 241 S C 0.142 174.610 174.600 -0.219 0.000 1.327 241 S CA 0.081 57.776 58.200 -0.842 0.000 1.055 241 S CB 0.743 62.953 63.200 -1.651 0.000 0.868 241 S HN 0.420 nan 8.310 nan 0.000 0.506 242 T N 1.520 116.036 114.554 -0.064 0.000 2.856 242 T HA 0.709 5.060 4.350 0.002 0.000 0.283 242 T C -2.927 171.898 174.700 0.207 0.000 1.008 242 T CA -1.919 60.256 62.100 0.124 0.000 0.997 242 T CB 1.425 70.285 68.868 -0.013 0.000 0.992 242 T HN 0.332 nan 8.240 nan 0.000 0.454 243 P HA 0.402 nan 4.420 nan 0.000 0.287 243 P C 0.194 177.739 177.300 0.408 0.000 1.270 243 P CA -0.721 62.485 63.100 0.177 0.000 0.844 243 P CB 0.817 32.574 31.700 0.096 0.000 1.068 244 H N -0.467 118.721 119.070 0.197 0.000 2.545 244 H HA -0.081 4.476 4.556 0.002 0.000 0.282 244 H C 1.810 177.229 175.328 0.152 0.000 1.020 244 H CA 0.964 57.081 56.048 0.114 0.000 1.243 244 H CB -0.030 29.436 29.762 -0.494 0.000 1.377 244 H HN 0.455 nan 8.280 nan 0.000 0.581 245 S N -0.121 115.725 115.700 0.243 0.000 2.406 245 S HA -0.193 4.279 4.470 0.002 0.000 0.228 245 S C 1.847 176.564 174.600 0.196 0.000 1.020 245 S CA 0.810 59.118 58.200 0.181 0.000 0.965 245 S CB -0.320 62.952 63.200 0.119 0.000 0.798 245 S HN 0.539 nan 8.310 nan 0.000 0.488 246 Y N 1.107 121.453 120.300 0.076 0.000 2.259 246 Y HA 0.395 4.946 4.550 0.002 0.000 0.285 246 Y C 0.175 176.061 175.900 -0.024 0.000 1.130 246 Y CA -0.143 57.888 58.100 -0.114 0.000 1.144 246 Y CB 0.107 38.370 38.460 -0.328 0.000 1.093 246 Y HN 0.157 nan 8.280 nan 0.000 0.507 247 F N 2.187 122.538 119.950 0.668 0.000 2.651 247 F HA 0.199 4.727 4.527 0.002 0.000 0.347 247 F C 0.366 176.752 175.800 0.977 0.000 1.284 247 F CA -0.092 58.366 58.000 0.763 0.000 1.175 247 F CB -0.099 39.192 39.000 0.486 0.000 1.542 247 F HN -0.114 nan 8.300 nan 0.000 0.661 248 S N 2.789 118.975 115.700 0.811 0.000 2.646 248 S HA 0.717 5.188 4.470 0.002 0.000 0.276 248 S C -0.169 174.600 174.600 0.282 0.000 1.222 248 S CA -0.575 57.964 58.200 0.564 0.000 1.014 248 S CB 1.270 64.681 63.200 0.352 0.000 0.991 248 S HN 0.342 nan 8.310 nan 0.000 0.533 249 L N 1.091 122.318 121.223 0.007 0.000 2.323 249 L HA 0.661 5.003 4.340 0.002 0.000 0.265 249 L C 0.008 176.430 176.870 -0.747 0.000 1.012 249 L CA -0.573 53.886 54.840 -0.634 0.000 0.820 249 L CB 2.386 43.688 42.059 -1.262 0.000 1.334 249 L HN 0.580 nan 8.230 nan 0.000 0.427 250 T N 0.304 114.331 114.554 -0.878 0.000 2.893 250 T HA 0.699 5.050 4.350 0.002 0.000 0.291 250 T C -1.049 173.241 174.700 -0.684 0.000 1.028 250 T CA -0.293 61.441 62.100 -0.610 0.000 0.995 250 T CB 0.805 69.491 68.868 -0.304 0.000 1.051 250 T HN 0.220 nan 8.240 nan 0.000 0.470 251 F N 1.657 121.756 119.950 0.249 0.000 2.556 251 F HA 0.706 5.234 4.527 0.002 0.000 0.327 251 F C 0.337 176.255 175.800 0.196 0.000 1.059 251 F CA -0.959 57.177 58.000 0.227 0.000 0.953 251 F CB 1.616 40.749 39.000 0.222 0.000 1.227 251 F HN 0.603 nan 8.300 nan 0.000 0.478 252 C N 2.885 122.238 119.300 0.088 0.000 2.356 252 C HA 0.734 5.195 4.460 0.002 0.000 0.324 252 C C -0.870 174.024 174.990 -0.162 0.000 1.167 252 C CA -0.563 58.275 59.018 -0.300 0.000 1.420 252 C CB -0.405 26.867 27.740 -0.779 0.000 2.036 252 C HN 0.571 nan 8.230 nan 0.000 0.435 253 V N 7.773 127.572 119.914 -0.193 0.000 2.320 253 V HA 0.326 4.447 4.120 0.002 0.000 0.265 253 V C 0.227 176.204 176.094 -0.195 0.000 1.048 253 V CA 0.032 62.236 62.300 -0.159 0.000 0.865 253 V CB 0.811 32.575 31.823 -0.099 0.000 1.043 253 V HN 0.870 nan 8.190 nan 0.000 0.474 254 Q N 4.812 124.456 119.800 -0.259 0.000 2.293 254 Q HA 0.551 4.893 4.340 0.002 0.000 0.261 254 Q C 0.066 175.846 176.000 -0.366 0.000 0.960 254 Q CA -0.654 54.934 55.803 -0.359 0.000 0.882 254 Q CB 2.228 30.650 28.738 -0.526 0.000 1.275 254 Q HN 0.489 nan 8.270 nan 0.000 0.445 255 V N 1.247 121.009 119.914 -0.255 0.000 2.450 255 V HA 0.094 4.215 4.120 0.002 0.000 0.222 255 V C 0.728 176.685 176.094 -0.229 0.000 1.102 255 V CA 1.025 63.198 62.300 -0.211 0.000 1.102 255 V CB -1.191 30.549 31.823 -0.138 0.000 0.715 255 V HN 1.189 nan 8.190 nan 0.000 0.491 266 R N 0.147 120.560 120.500 -0.145 0.000 2.828 266 R HA 0.870 5.211 4.340 0.002 0.000 0.264 266 R C 0.146 176.251 176.300 -0.324 0.000 1.022 266 R CA -1.286 54.644 56.100 -0.283 0.000 1.021 266 R CB 2.325 32.385 30.300 -0.400 0.000 1.163 266 R HN 0.320 nan 8.270 nan 0.000 0.494 267 V N -1.530 118.125 119.914 -0.432 0.000 3.007 267 V HA 0.692 4.813 4.120 0.002 0.000 0.311 267 V C -1.324 174.516 176.094 -0.422 0.000 1.120 267 V CA -1.027 61.112 62.300 -0.268 0.000 0.980 267 V CB 1.805 33.603 31.823 -0.041 0.000 1.033 267 V HN 0.607 nan 8.190 nan 0.000 0.429 268 F N 1.415 121.425 119.950 0.101 0.000 2.495 268 F HA 0.845 5.373 4.527 0.002 0.000 0.327 268 F C 0.405 176.310 175.800 0.176 0.000 1.103 268 F CA -0.364 57.722 58.000 0.144 0.000 0.949 268 F CB 2.289 41.366 39.000 0.128 0.000 1.142 268 F HN 0.820 nan 8.300 nan 0.000 0.457 269 T N 1.343 116.146 114.554 0.414 0.000 3.295 269 T HA 0.207 4.558 4.350 0.002 0.000 0.331 269 T C -0.809 174.146 174.700 0.424 0.000 1.142 269 T CA -0.756 61.561 62.100 0.360 0.000 1.078 269 T CB 0.800 69.872 68.868 0.341 0.000 1.150 269 T HN 0.547 nan 8.240 nan 0.000 0.465 270 D N 3.758 124.330 120.400 0.286 0.000 2.504 270 D HA 0.188 4.829 4.640 0.002 0.000 0.243 270 D C 0.356 176.854 176.300 0.329 0.000 1.203 270 D CA 0.301 54.453 54.000 0.254 0.000 0.847 270 D CB 0.373 41.241 40.800 0.113 0.000 0.973 270 D HN 0.420 nan 8.370 nan 0.000 0.490 271 K N -0.370 120.251 120.400 0.369 0.000 2.281 271 K HA 0.313 4.634 4.320 0.002 0.000 0.242 271 K C 0.557 177.121 176.600 -0.061 0.000 0.971 271 K CA -0.568 55.812 56.287 0.155 0.000 0.834 271 K CB 1.692 34.218 32.500 0.042 0.000 1.181 271 K HN -0.125 nan 8.250 nan 0.000 0.435 272 T N -1.519 112.739 114.554 -0.493 0.000 3.285 272 T HA 0.215 4.567 4.350 0.002 0.000 0.232 272 T C -0.180 173.397 174.700 -1.871 0.000 0.973 272 T CA -0.447 60.706 62.100 -1.577 0.000 1.023 272 T CB -0.871 67.388 68.868 -1.014 0.000 1.158 272 T HN 0.585 nan 8.240 nan 0.000 0.590 273 S N -1.037 113.684 115.700 -1.633 0.000 2.683 273 S HA 0.733 5.204 4.470 0.002 0.000 0.278 273 S C -1.229 173.257 174.600 -0.189 0.000 1.059 273 S CA -0.685 57.032 58.200 -0.804 0.000 0.847 273 S CB 0.884 63.837 63.200 -0.413 0.000 1.078 273 S HN 1.513 nan 8.310 nan 0.000 0.456 274 A N 0.700 123.555 122.820 0.058 0.000 2.566 274 A HA 0.892 5.213 4.320 0.002 0.000 0.290 274 A C -0.862 176.776 177.584 0.091 0.000 1.071 274 A CA -0.390 51.726 52.037 0.133 0.000 0.658 274 A CB 1.061 20.214 19.000 0.255 0.000 1.285 274 A HN 1.870 nan 8.150 nan 0.000 0.427 275 T N 0.242 114.834 114.554 0.063 0.000 2.815 275 T HA 0.656 5.007 4.350 0.002 0.000 0.289 275 T C 0.121 174.839 174.700 0.030 0.000 1.000 275 T CA -0.119 62.004 62.100 0.039 0.000 0.958 275 T CB 0.555 69.436 68.868 0.023 0.000 0.944 275 T HN 1.890 nan 8.240 nan 0.000 0.442 276 V N 0.079 120.005 119.914 0.020 0.000 3.229 276 V HA 0.844 4.965 4.120 0.002 0.000 0.310 276 V C -0.715 175.374 176.094 -0.009 0.000 1.206 276 V CA -1.452 60.848 62.300 -0.000 0.000 1.051 276 V CB 1.331 33.145 31.823 -0.015 0.000 1.183 276 V HN 0.753 nan 8.190 nan 0.000 0.466 277 I N 1.079 121.636 120.570 -0.021 0.000 2.382 277 I HA 0.433 4.604 4.170 0.002 0.000 0.285 277 I C -0.131 175.966 176.117 -0.034 0.000 1.007 277 I CA 0.116 61.402 61.300 -0.023 0.000 1.142 277 I CB 0.839 38.825 38.000 -0.023 0.000 1.289 277 I HN 0.746 nan 8.210 nan 0.000 0.453 278 C N 6.090 125.371 119.300 -0.031 0.000 2.648 278 C HA 0.193 4.654 4.460 0.002 0.000 0.415 278 C C 1.531 176.497 174.990 -0.039 0.000 1.366 278 C CA -0.668 58.327 59.018 -0.039 0.000 1.756 278 C CB -0.631 27.089 27.740 -0.033 0.000 2.549 278 C HN 0.718 nan 8.230 nan 0.000 0.597 279 R N 1.280 121.751 120.500 -0.048 0.000 3.179 279 R HA 0.297 4.639 4.340 0.002 0.000 0.317 279 R C 0.449 176.722 176.300 -0.044 0.000 1.331 279 R CA -0.138 55.935 56.100 -0.044 0.000 1.184 279 R CB -0.756 29.515 30.300 -0.049 0.000 1.408 279 R HN 0.696 nan 8.270 nan 0.000 0.598 280 K N 1.697 122.072 120.400 -0.041 0.000 4.597 280 K HA -0.267 4.055 4.320 0.002 0.000 0.315 280 K C 0.171 176.747 176.600 -0.041 0.000 0.687 280 K CA 1.541 57.805 56.287 -0.038 0.000 0.807 280 K CB -1.321 31.161 32.500 -0.030 0.000 2.012 280 K HN 0.830 nan 8.250 nan 0.000 0.351 281 N N -2.296 116.376 118.700 -0.048 0.000 2.460 281 N HA -0.025 4.716 4.740 0.002 0.000 0.279 281 N C 0.763 176.235 175.510 -0.064 0.000 1.643 281 N CA 1.135 54.155 53.050 -0.050 0.000 3.258 281 N CB -0.999 37.460 38.487 -0.047 0.000 1.536 281 N HN 1.352 nan 8.380 nan 0.000 1.135 282 A N 0.452 123.228 122.820 -0.073 0.000 2.261 282 A HA 0.688 5.009 4.320 0.002 0.000 0.275 282 A C 0.318 177.841 177.584 -0.101 0.000 1.246 282 A CA 1.010 52.989 52.037 -0.095 0.000 0.810 282 A CB -0.015 18.922 19.000 -0.105 0.000 1.168 282 A HN 0.840 nan 8.150 nan 0.000 0.506 283 S N -2.228 113.393 115.700 -0.131 0.000 2.588 283 S HA 0.610 5.082 4.470 0.002 0.000 0.269 283 S C -1.108 173.385 174.600 -0.177 0.000 1.157 283 S CA -0.659 57.462 58.200 -0.132 0.000 0.824 283 S CB 0.555 63.685 63.200 -0.117 0.000 1.126 283 S HN 0.581 nan 8.310 nan 0.000 0.464 284 I N 2.250 122.727 120.570 -0.155 0.000 2.353 284 I HA 0.534 4.705 4.170 0.002 0.000 0.293 284 I C 0.138 176.120 176.117 -0.225 0.000 0.992 284 I CA -0.070 61.116 61.300 -0.190 0.000 1.268 284 I CB 1.547 39.472 38.000 -0.125 0.000 1.387 284 I HN 0.734 nan 8.210 nan 0.000 0.478 285 S N 4.982 120.472 115.700 -0.351 0.000 2.532 285 S HA 0.888 5.359 4.470 0.002 0.000 0.301 285 S C -0.546 173.965 174.600 -0.149 0.000 1.083 285 S CA -0.856 57.139 58.200 -0.342 0.000 1.025 285 S CB 2.077 64.803 63.200 -0.791 0.000 1.056 285 S HN 0.300 nan 8.310 nan 0.000 0.494 286 V N 2.188 122.179 119.914 0.128 0.000 2.789 286 V HA 0.747 4.868 4.120 0.002 0.000 0.311 286 V C -0.384 175.724 176.094 0.022 0.000 1.073 286 V CA -0.959 61.331 62.300 -0.016 0.000 0.921 286 V CB 1.917 33.272 31.823 -0.780 0.000 1.009 286 V HN 1.074 nan 8.190 nan 0.000 0.426 287 R N 2.784 123.111 120.500 -0.288 0.000 2.740 287 R HA 0.960 5.301 4.340 0.002 0.000 0.273 287 R C -0.985 175.292 176.300 -0.039 0.000 0.998 287 R CA -0.706 55.154 56.100 -0.400 0.000 0.900 287 R CB 2.318 31.993 30.300 -1.042 0.000 1.223 287 R HN 0.802 nan 8.270 nan 0.000 0.466 288 A N 1.253 124.098 122.820 0.041 0.000 2.354 288 A HA 0.616 4.937 4.320 0.002 0.000 0.321 288 A C -1.061 176.398 177.584 -0.208 0.000 1.125 288 A CA -0.699 51.290 52.037 -0.080 0.000 0.799 288 A CB 2.028 20.825 19.000 -0.339 0.000 1.293 288 A HN 0.802 nan 8.150 nan 0.000 0.452 289 Q N 0.003 119.407 119.800 -0.660 0.000 2.553 289 Q HA 0.421 4.762 4.340 0.002 0.000 0.293 289 Q C -1.405 174.180 176.000 -0.691 0.000 1.038 289 Q CA -0.706 54.569 55.803 -0.880 0.000 0.777 289 Q CB 1.849 29.537 28.738 -1.750 0.000 1.487 289 Q HN 0.775 nan 8.270 nan 0.000 0.426 290 D N 0.416 120.562 120.400 -0.424 0.000 2.455 290 D HA -0.019 4.622 4.640 0.002 0.000 0.241 290 D C 0.824 176.951 176.300 -0.288 0.000 1.138 290 D CA 0.485 54.410 54.000 -0.126 0.000 0.877 290 D CB 0.845 41.793 40.800 0.246 0.000 1.187 290 D HN 0.525 nan 8.370 nan 0.000 0.451 291 R N 2.394 122.674 120.500 -0.367 0.000 2.148 291 R HA -0.114 4.227 4.340 0.002 0.000 0.223 291 R C 0.606 176.534 176.300 -0.620 0.000 1.088 291 R CA 1.176 56.878 56.100 -0.664 0.000 0.985 291 R CB 0.017 29.757 30.300 -0.934 0.000 0.880 291 R HN 0.661 nan 8.270 nan 0.000 0.451 292 Y N -2.300 118.022 120.300 0.036 0.000 2.481 292 Y HA 0.230 4.781 4.550 0.002 0.000 0.247 292 Y C -0.647 175.333 175.900 0.133 0.000 1.151 292 Y CA -0.627 57.503 58.100 0.050 0.000 1.238 292 Y CB 0.594 39.072 38.460 0.031 0.000 1.179 292 Y HN -0.035 nan 8.280 nan 0.000 0.524 293 Y N -0.817 119.518 120.300 0.058 0.000 2.436 293 Y HA 0.343 4.894 4.550 0.002 0.000 0.327 293 Y C -0.259 175.614 175.900 -0.044 0.000 1.138 293 Y CA -1.173 56.952 58.100 0.042 0.000 1.042 293 Y CB 1.560 40.096 38.460 0.126 0.000 1.302 293 Y HN -0.247 nan 8.280 nan 0.000 0.439 294 S N 3.819 119.253 115.700 -0.443 0.000 4.117 294 S HA 0.087 4.558 4.470 0.002 0.000 0.191 294 S C 0.428 174.855 174.600 -0.288 0.000 1.308 294 S CA 0.095 58.070 58.200 -0.374 0.000 0.906 294 S CB -0.528 62.467 63.200 -0.342 0.000 1.565 294 S HN 0.627 nan 8.310 nan 0.000 0.439 295 S N 1.571 117.223 115.700 -0.081 0.000 2.329 295 S HA 0.248 4.719 4.470 0.002 0.000 0.234 295 S C 0.822 175.357 174.600 -0.107 0.000 1.288 295 S CA -0.556 57.675 58.200 0.051 0.000 0.988 295 S CB 0.202 63.495 63.200 0.155 0.000 0.924 295 S HN 0.559 nan 8.310 nan 0.000 0.479 296 S N -0.264 115.387 115.700 -0.081 0.000 2.509 296 S HA 0.400 4.871 4.470 0.002 0.000 0.297 296 S C -1.103 173.418 174.600 -0.132 0.000 1.118 296 S CA -0.629 57.520 58.200 -0.085 0.000 1.074 296 S CB 0.476 63.663 63.200 -0.022 0.000 1.038 296 S HN 0.542 nan 8.310 nan 0.000 0.498 297 W N 2.657 123.862 121.300 -0.157 0.000 2.238 297 W HA 0.311 4.972 4.660 0.002 0.000 0.321 297 W C 1.358 177.718 176.519 -0.265 0.000 1.293 297 W CA -0.314 56.884 57.345 -0.245 0.000 1.204 297 W CB 0.651 29.933 29.460 -0.297 0.000 1.167 297 W HN 0.832 nan 8.180 nan 0.000 0.553 298 S N 1.474 117.171 115.700 -0.005 0.000 2.632 298 S HA 0.144 4.615 4.470 0.002 0.000 0.254 298 S C 0.097 174.598 174.600 -0.166 0.000 1.291 298 S CA -0.528 57.620 58.200 -0.087 0.000 0.974 298 S CB 0.586 63.726 63.200 -0.100 0.000 1.016 298 S HN 0.540 nan 8.310 nan 0.000 0.579 299 E N -0.636 119.487 120.200 -0.129 0.000 2.345 299 E HA 0.343 4.695 4.350 0.002 0.000 0.259 299 E C -0.973 175.559 176.600 -0.114 0.000 1.117 299 E CA -0.472 55.853 56.400 -0.124 0.000 0.913 299 E CB 0.415 30.089 29.700 -0.042 0.000 1.057 299 E HN 0.599 nan 8.360 nan 0.000 0.432 300 W N 0.998 122.237 121.300 -0.102 0.000 2.170 300 W HA 0.393 5.054 4.660 0.002 0.000 0.336 300 W C -0.098 176.347 176.519 -0.124 0.000 1.283 300 W CA -0.525 56.738 57.345 -0.137 0.000 1.224 300 W CB 0.708 30.075 29.460 -0.155 0.000 1.132 300 W HN 0.395 nan 8.180 nan 0.000 0.571 301 A N 2.582 125.502 122.820 0.167 0.000 2.271 301 A HA 0.732 5.054 4.320 0.002 0.000 0.317 301 A C -0.696 176.897 177.584 0.014 0.000 1.245 301 A CA -0.614 51.449 52.037 0.043 0.000 0.857 301 A CB 0.491 19.475 19.000 -0.027 0.000 1.175 301 A HN 0.456 nan 8.150 nan 0.000 0.512 302 S N 0.808 116.497 115.700 -0.017 0.000 2.513 302 S HA 0.726 5.198 4.470 0.002 0.000 0.299 302 S C -0.859 173.705 174.600 -0.060 0.000 1.087 302 S CA -0.749 57.407 58.200 -0.074 0.000 1.012 302 S CB 1.834 64.966 63.200 -0.113 0.000 1.044 302 S HN 0.858 nan 8.310 nan 0.000 0.485 303 V N 3.818 123.688 119.914 -0.073 0.000 2.612 303 V HA 0.469 4.591 4.120 0.002 0.000 0.301 303 V C -2.440 173.616 176.094 -0.064 0.000 1.059 303 V CA -2.174 60.096 62.300 -0.050 0.000 0.886 303 V CB 2.374 34.182 31.823 -0.024 0.000 1.007 303 V HN 0.808 nan 8.190 nan 0.000 0.426 304 P HA -0.015 nan 4.420 nan 0.000 0.261 304 P C 0.151 177.420 177.300 -0.051 0.000 1.173 304 P CA 0.231 63.296 63.100 -0.059 0.000 0.760 304 P CB 0.349 32.022 31.700 -0.045 0.000 0.783 305 C N 4.005 123.270 119.300 -0.058 0.000 2.642 305 C HA 0.123 4.584 4.460 0.002 0.000 0.420 305 C C 1.687 176.655 174.990 -0.037 0.000 1.349 305 C CA 0.220 59.209 59.018 -0.049 0.000 1.821 305 C CB -0.754 26.953 27.740 -0.055 0.000 2.637 305 C HN 0.694 nan 8.230 nan 0.000 0.605 306 S N 0.000 115.683 115.700 -0.029 0.000 2.498 306 S HA 0.000 4.471 4.470 0.002 0.000 0.327 306 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 306 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 306 S HN 0.000 nan 8.310 nan 0.000 0.517