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 2iww_1_A DATA FIRST_RESID 4 DATA SEQUENCE NDWHFNIGAM YEIENVEGYG EDMDGLAEPS VYFNAANGPW RIALAYYQEG DATA SEQUENCE PVDYSAGKRG TWFDRPELEV HYQFLENDDF SFGLTGGFRN YGYHYVDEPG DATA SEQUENCE KDTANMQRWK IAPDWDVKLT DDLRFNGWLS MYKFANDLNT TGYADTRVET DATA SEQUENCE ETGLQYTFNE TVALRVNYYL ERGFNMDDSR NNGEFSTQEI RAYLPLTLGN DATA SEQUENCE HSVTPYTRIG LDRWSNWDWQ DDIEREGHDF NRVGLFYGYD FQNGLSVSLE DATA SEQUENCE YAFEWQDHDE GDSDKFHYAG VGVNYSF 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.436 175.510 -0.123 0.000 1.280 4 N CA 0.000 52.972 53.050 -0.129 0.000 0.885 4 N CB 0.000 38.406 38.487 -0.135 0.000 1.341 5 D N -0.639 119.703 120.400 -0.097 0.000 2.400 5 D HA 0.160 4.802 4.640 0.004 0.000 0.238 5 D C -0.769 175.411 176.300 -0.200 0.000 1.157 5 D CA 0.405 54.367 54.000 -0.063 0.000 0.889 5 D CB 0.355 41.109 40.800 -0.076 0.000 1.199 5 D HN 0.190 nan 8.370 nan 0.000 0.436 6 W N 1.581 122.785 121.300 -0.159 0.000 2.520 6 W HA 0.293 4.955 4.660 0.003 0.000 0.323 6 W C 0.435 176.532 176.519 -0.702 0.000 1.062 6 W CA -0.592 56.540 57.345 -0.355 0.000 1.215 6 W CB 1.053 30.409 29.460 -0.173 0.000 1.340 6 W HN 0.236 nan 8.180 nan 0.000 0.516 7 H N 2.465 121.153 119.070 -0.636 0.000 2.524 7 H HA 0.521 5.079 4.556 0.003 0.000 0.353 7 H C -1.207 173.516 175.328 -1.009 0.000 1.136 7 H CA -0.882 54.775 56.048 -0.652 0.000 1.193 7 H CB 1.496 31.053 29.762 -0.342 0.000 1.558 7 H HN 0.276 nan 8.280 nan 0.000 0.515 8 F N 0.951 120.845 119.950 -0.093 0.000 2.588 8 F HA 0.332 4.861 4.527 0.003 0.000 0.310 8 F C -0.253 175.164 175.800 -0.638 0.000 1.082 8 F CA -0.859 56.903 58.000 -0.397 0.000 0.929 8 F CB 1.554 40.268 39.000 -0.477 0.000 1.254 8 F HN 0.363 nan 8.300 nan 0.000 0.455 9 N N 1.708 120.269 118.700 -0.231 0.000 2.229 9 N HA 0.799 5.541 4.740 0.004 0.000 0.298 9 N C -1.623 173.963 175.510 0.127 0.000 1.114 9 N CA -0.839 52.165 53.050 -0.077 0.000 0.776 9 N CB 2.762 41.288 38.487 0.065 0.000 1.501 9 N HN 0.678 nan 8.380 nan 0.000 0.474 10 I N -2.285 118.421 120.570 0.227 0.000 2.769 10 I HA 1.008 5.180 4.170 0.004 0.000 0.298 10 I C -0.440 175.534 176.117 -0.238 0.000 1.128 10 I CA -0.725 60.625 61.300 0.082 0.000 1.031 10 I CB 2.264 40.444 38.000 0.300 0.000 1.235 10 I HN 0.537 nan 8.210 nan 0.000 0.423 11 G N 3.000 111.261 108.800 -0.897 0.000 2.623 11 G HA2 0.785 4.747 3.960 0.004 0.000 0.290 11 G HA3 0.785 4.747 3.960 0.004 0.000 0.290 11 G C -2.158 172.409 174.900 -0.555 0.000 1.437 11 G CA -0.453 44.162 45.100 -0.807 0.000 0.798 11 G HN 1.087 nan 8.290 nan 0.000 0.488 12 A N 0.309 123.094 122.820 -0.058 0.000 2.398 12 A HA 0.831 5.153 4.320 0.004 0.000 0.301 12 A C -0.711 177.014 177.584 0.235 0.000 1.041 12 A CA -0.460 51.636 52.037 0.098 0.000 0.711 12 A CB 1.740 20.775 19.000 0.059 0.000 1.240 12 A HN 0.939 nan 8.150 nan 0.000 0.420 13 M N 2.336 122.107 119.600 0.285 0.000 2.464 13 M HA 0.597 5.079 4.480 0.004 0.000 0.308 13 M C -2.085 174.387 176.300 0.288 0.000 1.127 13 M CA -0.686 54.785 55.300 0.286 0.000 0.913 13 M CB 2.073 34.850 32.600 0.295 0.000 1.689 13 M HN 0.800 nan 8.290 nan 0.000 0.445 14 Y N 3.263 123.631 120.300 0.113 0.000 2.326 14 Y HA 0.467 5.019 4.550 0.003 0.000 0.329 14 Y C -1.183 174.760 175.900 0.070 0.000 0.973 14 Y CA -0.432 57.708 58.100 0.067 0.000 1.162 14 Y CB 1.224 39.707 38.460 0.038 0.000 1.147 14 Y HN 0.668 nan 8.280 nan 0.000 0.456 15 E N 5.812 125.793 120.200 -0.364 0.000 2.281 15 E HA 0.597 4.950 4.350 0.004 0.000 0.262 15 E C -1.578 174.768 176.600 -0.423 0.000 0.933 15 E CA -1.216 55.037 56.400 -0.245 0.000 0.809 15 E CB 3.380 33.164 29.700 0.141 0.000 1.242 15 E HN 0.642 nan 8.360 nan 0.000 0.418 16 I N 0.244 120.680 120.570 -0.222 0.000 2.802 16 I HA 0.287 4.459 4.170 0.004 0.000 0.298 16 I C -1.649 174.524 176.117 0.094 0.000 1.176 16 I CA -0.343 60.882 61.300 -0.125 0.000 1.025 16 I CB 1.864 39.778 38.000 -0.143 0.000 1.243 16 I HN 0.487 nan 8.210 nan 0.000 0.424 17 E N 5.141 125.424 120.200 0.138 0.000 2.274 17 E HA 0.396 4.749 4.350 0.004 0.000 0.269 17 E C -1.554 175.168 176.600 0.204 0.000 0.891 17 E CA -0.908 55.638 56.400 0.245 0.000 0.784 17 E CB 1.822 31.690 29.700 0.280 0.000 1.225 17 E HN 0.444 nan 8.360 nan 0.000 0.412 18 N N 0.740 119.573 118.700 0.222 0.000 2.457 18 N HA 0.577 5.319 4.740 0.004 0.000 0.290 18 N C -1.120 174.427 175.510 0.063 0.000 1.232 18 N CA -0.669 52.472 53.050 0.152 0.000 0.852 18 N CB 2.146 40.734 38.487 0.169 0.000 1.313 18 N HN 0.301 nan 8.380 nan 0.000 0.522 19 V N -2.427 117.434 119.914 -0.088 0.000 2.789 19 V HA 0.612 4.734 4.120 0.004 0.000 0.311 19 V C -0.148 175.822 176.094 -0.207 0.000 1.073 19 V CA -0.831 61.232 62.300 -0.395 0.000 0.921 19 V CB 1.913 33.442 31.823 -0.490 0.000 1.009 19 V HN 0.510 nan 8.190 nan 0.000 0.426 20 E N 2.390 122.452 120.200 -0.229 0.000 2.349 20 E HA 0.553 4.905 4.350 0.004 0.000 0.265 20 E C 0.536 177.088 176.600 -0.080 0.000 1.064 20 E CA 0.109 56.474 56.400 -0.059 0.000 0.886 20 E CB 1.982 31.706 29.700 0.041 0.000 1.036 20 E HN 0.979 nan 8.360 nan 0.000 0.413 21 G N 0.465 109.273 108.800 0.014 0.000 3.387 21 G HA2 -0.036 3.926 3.960 0.004 0.000 0.195 21 G HA3 -0.036 3.926 3.960 0.004 0.000 0.195 21 G C 0.260 175.232 174.900 0.121 0.000 1.853 21 G CA 0.160 45.347 45.100 0.146 0.000 0.879 21 G HN 0.494 nan 8.290 nan 0.000 0.651 22 Y N 0.248 120.546 120.300 -0.005 0.000 2.301 22 Y HA 0.296 4.848 4.550 0.003 0.000 0.295 22 Y C 2.274 178.172 175.900 -0.004 0.000 1.119 22 Y CA 1.224 59.324 58.100 -0.000 0.000 1.162 22 Y CB 0.411 38.871 38.460 -0.001 0.000 1.046 22 Y HN 0.490 nan 8.280 nan 0.000 0.538 23 G N -1.566 107.306 108.800 0.121 0.000 3.686 23 G HA2 0.062 4.024 3.960 0.004 0.000 0.132 23 G HA3 0.062 4.024 3.960 0.004 0.000 0.132 23 G C -0.669 174.271 174.900 0.067 0.000 1.319 23 G CA -0.290 44.885 45.100 0.124 0.000 1.060 23 G HN 0.007 nan 8.290 nan 0.000 0.487 24 E N 1.348 121.571 120.200 0.039 0.000 2.155 24 E HA 0.403 4.755 4.350 0.004 0.000 0.264 24 E C -1.731 174.873 176.600 0.008 0.000 0.886 24 E CA -0.571 55.844 56.400 0.025 0.000 0.752 24 E CB 1.666 31.377 29.700 0.019 0.000 1.133 24 E HN 0.155 nan 8.360 nan 0.000 0.414 25 D N 4.393 124.788 120.400 -0.008 0.000 2.175 25 D HA 0.248 4.890 4.640 0.004 0.000 0.248 25 D C -0.519 175.768 176.300 -0.022 0.000 1.047 25 D CA -0.397 53.588 54.000 -0.026 0.000 0.883 25 D CB 0.916 41.676 40.800 -0.065 0.000 1.180 25 D HN 0.460 nan 8.370 nan 0.000 0.438 26 M N 1.718 121.316 119.600 -0.003 0.000 2.036 26 M HA 0.391 4.873 4.480 0.004 0.000 0.337 26 M C -0.662 175.649 176.300 0.019 0.000 1.012 26 M CA -0.632 54.673 55.300 0.008 0.000 0.962 26 M CB 1.454 34.070 32.600 0.025 0.000 1.423 26 M HN 0.036 nan 8.290 nan 0.000 0.405 27 D N 2.026 122.424 120.400 -0.003 0.000 2.640 27 D HA 0.371 5.013 4.640 0.004 0.000 0.282 27 D C -0.249 176.041 176.300 -0.017 0.000 1.558 27 D CA 0.356 54.342 54.000 -0.023 0.000 0.820 27 D CB 0.931 41.702 40.800 -0.048 0.000 1.243 27 D HN 1.002 nan 8.370 nan 0.000 0.456 28 G N 0.407 109.215 108.800 0.014 0.000 2.462 28 G HA2 0.284 4.246 3.960 0.004 0.000 0.424 28 G HA3 0.284 4.246 3.960 0.004 0.000 0.424 28 G C -1.695 173.228 174.900 0.039 0.000 1.573 28 G CA -0.981 44.137 45.100 0.031 0.000 0.913 28 G HN 0.110 nan 8.290 nan 0.000 0.672 29 L N 1.124 122.390 121.223 0.073 0.000 2.387 29 L HA 0.953 5.295 4.340 0.004 0.000 0.266 29 L C 0.835 177.706 176.870 0.001 0.000 1.059 29 L CA -0.250 54.627 54.840 0.061 0.000 0.801 29 L CB 1.730 43.855 42.059 0.109 0.000 1.223 29 L HN 1.451 nan 8.230 nan 0.000 0.456 30 A N 1.405 124.203 122.820 -0.036 0.000 2.398 30 A HA 0.767 5.089 4.320 0.004 0.000 0.301 30 A C -0.980 176.498 177.584 -0.177 0.000 1.041 30 A CA -0.466 51.501 52.037 -0.117 0.000 0.711 30 A CB 0.920 19.930 19.000 0.017 0.000 1.240 30 A HN 0.706 nan 8.150 nan 0.000 0.420 31 E N 2.778 122.806 120.200 -0.288 0.000 2.873 31 E HA 0.310 4.662 4.350 0.004 0.000 0.232 31 E C -2.800 173.673 176.600 -0.211 0.000 1.123 31 E CA -1.608 54.582 56.400 -0.351 0.000 0.809 31 E CB 1.553 31.107 29.700 -0.243 0.000 1.366 31 E HN 0.408 nan 8.360 nan 0.000 0.400 32 P HA 0.059 nan 4.420 nan 0.000 0.272 32 P C -0.688 176.601 177.300 -0.017 0.000 1.223 32 P CA -0.112 63.059 63.100 0.119 0.000 0.784 32 P CB 1.017 32.762 31.700 0.075 0.000 0.923 33 S N -0.114 115.664 115.700 0.130 0.000 2.578 33 S HA 0.667 5.140 4.470 0.004 0.000 0.272 33 S C -0.940 173.808 174.600 0.247 0.000 1.145 33 S CA -0.792 57.524 58.200 0.192 0.000 0.835 33 S CB 0.764 64.134 63.200 0.283 0.000 1.104 33 S HN 0.381 nan 8.310 nan 0.000 0.458 34 V N -0.834 119.251 119.914 0.285 0.000 3.007 34 V HA 0.994 5.116 4.120 0.004 0.000 0.311 34 V C -1.267 175.012 176.094 0.308 0.000 1.120 34 V CA -1.092 61.337 62.300 0.216 0.000 0.980 34 V CB 0.873 32.779 31.823 0.139 0.000 1.033 34 V HN 1.631 nan 8.190 nan 0.000 0.429 35 Y N 1.701 122.112 120.300 0.186 0.000 2.588 35 Y HA 0.894 5.446 4.550 0.003 0.000 0.343 35 Y C -1.403 174.658 175.900 0.268 0.000 1.065 35 Y CA -1.861 56.355 58.100 0.193 0.000 1.038 35 Y CB 1.910 40.444 38.460 0.124 0.000 1.297 35 Y HN 0.924 nan 8.280 nan 0.000 0.467 36 F N 2.757 122.855 119.950 0.246 0.000 2.588 36 F HA 0.770 5.299 4.527 0.003 0.000 0.310 36 F C -1.856 174.093 175.800 0.248 0.000 1.082 36 F CA -0.693 57.432 58.000 0.207 0.000 0.929 36 F CB 1.982 41.074 39.000 0.153 0.000 1.254 36 F HN 0.873 nan 8.300 nan 0.000 0.455 37 N N 3.282 121.497 118.700 -0.807 0.000 2.416 37 N HA 0.843 5.585 4.740 0.004 0.000 0.276 37 N C -2.085 172.904 175.510 -0.869 0.000 1.261 37 N CA -0.853 51.712 53.050 -0.808 0.000 0.790 37 N CB 2.260 40.592 38.487 -0.258 0.000 1.554 37 N HN 0.858 nan 8.380 nan 0.000 0.481 38 A N -0.370 122.201 122.820 -0.416 0.000 2.520 38 A HA 0.911 5.233 4.320 0.004 0.000 0.298 38 A C -0.024 177.595 177.584 0.058 0.000 1.051 38 A CA -0.177 51.839 52.037 -0.035 0.000 0.690 38 A CB 1.026 20.284 19.000 0.430 0.000 1.281 38 A HN 1.930 nan 8.150 nan 0.000 0.402 39 A N 1.645 124.452 122.820 -0.022 0.000 3.192 39 A HA 0.020 4.342 4.320 0.004 0.000 0.202 39 A C -0.157 177.215 177.584 -0.354 0.000 2.533 39 A CA 0.541 52.477 52.037 -0.169 0.000 1.618 39 A CB -1.677 17.121 19.000 -0.337 0.000 0.270 39 A HN 1.689 nan 8.150 nan 0.000 0.555 40 N N -0.962 117.383 118.700 -0.591 0.000 2.480 40 N HA 0.540 5.283 4.740 0.004 0.000 0.289 40 N C 0.237 175.507 175.510 -0.401 0.000 1.073 40 N CA 1.004 53.489 53.050 -0.942 0.000 0.885 40 N CB 1.466 38.572 38.487 -2.301 0.000 1.421 40 N HN 1.751 nan 8.380 nan 0.000 0.503 41 G N 3.124 111.769 108.800 -0.257 0.000 2.443 41 G HA2 -0.175 3.787 3.960 0.004 0.000 0.209 41 G HA3 -0.175 3.787 3.960 0.004 0.000 0.209 41 G C -2.053 172.770 174.900 -0.128 0.000 1.176 41 G CA -0.252 44.754 45.100 -0.156 0.000 1.074 41 G HN 0.499 nan 8.290 nan 0.000 0.577 42 P HA 0.159 nan 4.420 nan 0.000 0.249 42 P C -0.419 176.689 177.300 -0.319 0.000 1.241 42 P CA 0.557 63.476 63.100 -0.302 0.000 0.781 42 P CB -0.117 31.294 31.700 -0.482 0.000 1.088 43 W N 1.044 122.326 121.300 -0.031 0.000 2.349 43 W HA 0.458 5.120 4.660 0.003 0.000 0.309 43 W C 0.676 177.183 176.519 -0.021 0.000 1.083 43 W CA -0.692 56.655 57.345 0.003 0.000 1.224 43 W CB 1.338 30.784 29.460 -0.024 0.000 1.256 43 W HN -0.256 nan 8.180 nan 0.000 0.461 44 R N 3.220 123.876 120.500 0.260 0.000 2.437 44 R HA 0.592 4.934 4.340 0.004 0.000 0.310 44 R C -1.204 175.219 176.300 0.205 0.000 0.955 44 R CA -0.964 55.231 56.100 0.159 0.000 0.851 44 R CB 1.147 31.488 30.300 0.067 0.000 1.161 44 R HN 0.459 nan 8.270 nan 0.000 0.446 45 I N 2.659 123.325 120.570 0.160 0.000 2.404 45 I HA 0.457 4.629 4.170 0.004 0.000 0.293 45 I C -0.536 175.617 176.117 0.061 0.000 0.992 45 I CA -0.021 61.377 61.300 0.163 0.000 1.149 45 I CB 2.062 40.200 38.000 0.231 0.000 1.315 45 I HN 0.660 nan 8.210 nan 0.000 0.446 46 A N 7.561 130.435 122.820 0.089 0.000 2.393 46 A HA 0.937 5.259 4.320 0.004 0.000 0.306 46 A C -1.387 176.291 177.584 0.156 0.000 1.050 46 A CA -0.537 51.537 52.037 0.061 0.000 0.724 46 A CB 1.442 20.451 19.000 0.015 0.000 1.248 46 A HN 0.547 nan 8.150 nan 0.000 0.424 47 L N -0.631 120.734 121.223 0.237 0.000 2.409 47 L HA 1.014 5.356 4.340 0.004 0.000 0.262 47 L C -0.362 176.672 176.870 0.274 0.000 0.992 47 L CA -0.777 54.212 54.840 0.248 0.000 0.817 47 L CB 0.660 42.876 42.059 0.261 0.000 1.350 47 L HN 1.131 nan 8.230 nan 0.000 0.411 48 A N 1.589 124.545 122.820 0.228 0.000 2.475 48 A HA 0.777 5.099 4.320 0.004 0.000 0.301 48 A C -2.182 175.564 177.584 0.270 0.000 1.059 48 A CA -0.509 51.675 52.037 0.246 0.000 0.710 48 A CB 2.075 21.165 19.000 0.149 0.000 1.288 48 A HN 0.802 nan 8.150 nan 0.000 0.408 49 Y N 1.091 121.481 120.300 0.150 0.000 2.373 49 Y HA 0.626 5.178 4.550 0.003 0.000 0.336 49 Y C -1.427 174.572 175.900 0.165 0.000 0.979 49 Y CA -0.611 57.562 58.100 0.123 0.000 1.080 49 Y CB 1.608 40.120 38.460 0.087 0.000 1.190 49 Y HN 0.821 nan 8.280 nan 0.000 0.446 50 Y N 5.221 125.162 120.300 -0.598 0.000 2.576 50 Y HA 0.610 5.162 4.550 0.003 0.000 0.346 50 Y C -1.523 173.999 175.900 -0.630 0.000 1.018 50 Y CA -0.644 57.201 58.100 -0.424 0.000 1.050 50 Y CB 1.958 40.263 38.460 -0.259 0.000 1.280 50 Y HN 0.688 nan 8.280 nan 0.000 0.474 51 Q N 3.690 122.875 119.800 -1.025 0.000 2.386 51 Q HA 0.346 4.688 4.340 0.004 0.000 0.274 51 Q C -2.249 173.193 176.000 -0.930 0.000 1.011 51 Q CA -0.752 54.573 55.803 -0.796 0.000 0.867 51 Q CB 2.197 30.675 28.738 -0.433 0.000 1.409 51 Q HN 0.825 nan 8.270 nan 0.000 0.395 52 E N 1.901 121.613 120.200 -0.814 0.000 2.275 52 E HA 0.782 5.134 4.350 0.004 0.000 0.270 52 E C -1.344 175.149 176.600 -0.178 0.000 0.882 52 E CA -0.655 55.405 56.400 -0.567 0.000 0.758 52 E CB 1.891 31.197 29.700 -0.657 0.000 1.195 52 E HN 0.827 nan 8.360 nan 0.000 0.419 53 G N 3.197 111.977 108.800 -0.033 0.000 2.506 53 G HA2 0.403 4.366 3.960 0.004 0.000 0.292 53 G HA3 0.403 4.366 3.960 0.004 0.000 0.292 53 G C -3.074 171.879 174.900 0.088 0.000 1.425 53 G CA -1.028 44.145 45.100 0.121 0.000 0.788 53 G HN 0.361 nan 8.290 nan 0.000 0.490 54 P HA 0.283 nan 4.420 nan 0.000 0.271 54 P C 0.265 177.559 177.300 -0.010 0.000 1.244 54 P CA -0.446 62.683 63.100 0.049 0.000 0.793 54 P CB 0.554 32.284 31.700 0.050 0.000 0.984 55 V N 2.054 121.906 119.914 -0.102 0.000 2.557 55 V HA -0.049 4.073 4.120 0.004 0.000 0.301 55 V C 0.684 176.728 176.094 -0.083 0.000 1.026 55 V CA 0.405 62.654 62.300 -0.083 0.000 1.137 55 V CB -0.769 30.991 31.823 -0.105 0.000 0.917 55 V HN 0.505 nan 8.190 nan 0.000 0.484 56 D N 3.991 124.445 120.400 0.089 0.000 2.406 56 D HA 0.135 4.777 4.640 0.004 0.000 0.234 56 D C 0.395 176.897 176.300 0.336 0.000 1.196 56 D CA 0.968 55.106 54.000 0.229 0.000 0.881 56 D CB 0.131 40.993 40.800 0.103 0.000 1.205 56 D HN 0.957 nan 8.370 nan 0.000 0.453 57 Y N -2.713 117.573 120.300 -0.022 0.000 4.908 57 Y HA -0.069 4.483 4.550 0.003 0.000 0.279 57 Y C -0.759 175.130 175.900 -0.019 0.000 0.846 57 Y CA -0.474 57.618 58.100 -0.013 0.000 1.618 57 Y CB -1.211 37.251 38.460 0.003 0.000 1.083 57 Y HN 0.193 nan 8.280 nan 0.000 0.576 58 S N 1.490 117.076 115.700 -0.190 0.000 2.448 58 S HA 0.702 5.175 4.470 0.004 0.000 0.279 58 S C 1.160 175.613 174.600 -0.245 0.000 1.195 58 S CA 0.406 58.408 58.200 -0.329 0.000 1.051 58 S CB 1.296 64.385 63.200 -0.184 0.000 0.948 58 S HN 0.724 nan 8.310 nan 0.000 0.493 59 A N 4.284 126.935 122.820 -0.282 0.000 1.975 59 A HA 0.360 4.682 4.320 0.004 0.000 0.215 59 A C 1.248 178.765 177.584 -0.112 0.000 1.170 59 A CA 0.615 52.554 52.037 -0.163 0.000 0.656 59 A CB -0.350 18.563 19.000 -0.146 0.000 0.821 59 A HN 0.871 nan 8.150 nan 0.000 0.449 60 G N 0.581 109.315 108.800 -0.110 0.000 2.873 60 G HA2 0.457 4.419 3.960 0.004 0.000 0.340 60 G HA3 0.457 4.419 3.960 0.004 0.000 0.340 60 G C -0.353 174.461 174.900 -0.143 0.000 1.171 60 G CA -0.516 44.486 45.100 -0.163 0.000 1.113 60 G HN 0.235 nan 8.290 nan 0.000 0.471 61 K N 2.941 123.189 120.400 -0.253 0.000 2.187 61 K HA 0.178 4.500 4.320 0.004 0.000 0.242 61 K C 1.040 177.572 176.600 -0.112 0.000 1.179 61 K CA -0.324 55.871 56.287 -0.154 0.000 1.097 61 K CB 0.975 33.388 32.500 -0.145 0.000 1.634 61 K HN 0.445 nan 8.250 nan 0.000 0.335 62 R N 0.520 121.055 120.500 0.058 0.000 2.023 62 R HA 0.099 4.441 4.340 0.004 0.000 0.217 62 R C 0.549 177.067 176.300 0.364 0.000 1.255 62 R CA 0.844 57.081 56.100 0.228 0.000 0.981 62 R CB 0.210 30.626 30.300 0.192 0.000 0.853 62 R HN 0.689 nan 8.270 nan 0.000 0.463 63 G N -0.165 108.838 108.800 0.339 0.000 2.528 63 G HA2 -0.148 3.814 3.960 0.004 0.000 0.681 63 G HA3 -0.148 3.814 3.960 0.004 0.000 0.681 63 G C -0.749 174.362 174.900 0.352 0.000 1.340 63 G CA -0.884 44.399 45.100 0.305 0.000 0.855 63 G HN 0.153 nan 8.290 nan 0.000 0.649 64 T N 2.876 117.601 114.554 0.285 0.000 2.765 64 T HA 0.307 4.659 4.350 0.004 0.000 0.275 64 T C 0.680 175.581 174.700 0.334 0.000 1.007 64 T CA 1.535 63.774 62.100 0.230 0.000 1.175 64 T CB -0.371 68.640 68.868 0.238 0.000 0.993 64 T HN 0.853 nan 8.240 nan 0.000 0.510 65 W N 3.903 125.305 121.300 0.170 0.000 3.021 65 W HA 0.761 5.424 4.660 0.005 0.000 0.337 65 W C -1.412 175.227 176.519 0.200 0.000 1.171 65 W CA -2.049 55.373 57.345 0.129 0.000 1.060 65 W CB 0.966 30.419 29.460 -0.012 0.000 1.472 65 W HN 0.522 nan 8.180 nan 0.000 0.594 66 F N 0.467 120.524 119.950 0.178 0.000 2.665 66 F HA 0.446 4.975 4.527 0.004 0.000 0.308 66 F C -1.269 174.576 175.800 0.074 0.000 1.112 66 F CA -1.239 56.645 58.000 -0.194 0.000 0.972 66 F CB 1.211 39.749 39.000 -0.769 0.000 1.295 66 F HN 0.318 nan 8.300 nan 0.000 0.440 67 D N 2.003 122.467 120.400 0.107 0.000 2.384 67 D HA 0.520 5.162 4.640 0.004 0.000 0.250 67 D C -1.075 175.199 176.300 -0.043 0.000 1.029 67 D CA -0.749 53.242 54.000 -0.015 0.000 0.990 67 D CB 2.454 43.401 40.800 0.245 0.000 1.175 67 D HN 0.913 nan 8.370 nan 0.000 0.532 68 R N 0.859 121.212 120.500 -0.244 0.000 2.797 68 R HA 0.272 4.615 4.340 0.004 0.000 0.230 68 R C -2.783 173.408 176.300 -0.181 0.000 1.591 68 R CA -1.108 54.855 56.100 -0.228 0.000 1.501 68 R CB 0.884 31.052 30.300 -0.220 0.000 1.524 68 R HN 0.253 nan 8.270 nan 0.000 0.711 69 P HA -0.070 nan 4.420 nan 0.000 0.266 69 P C -1.076 176.242 177.300 0.030 0.000 1.193 69 P CA 0.425 63.611 63.100 0.143 0.000 0.770 69 P CB 0.683 32.518 31.700 0.224 0.000 0.836 70 E N 1.902 122.151 120.200 0.082 0.000 2.292 70 E HA 0.579 4.931 4.350 0.004 0.000 0.272 70 E C -1.966 174.710 176.600 0.126 0.000 0.881 70 E CA -0.855 55.571 56.400 0.044 0.000 0.754 70 E CB 1.136 30.814 29.700 -0.037 0.000 1.201 70 E HN 0.197 nan 8.360 nan 0.000 0.425 71 L N 2.952 124.265 121.223 0.151 0.000 2.401 71 L HA 0.600 4.942 4.340 0.004 0.000 0.266 71 L C -1.592 175.355 176.870 0.127 0.000 0.991 71 L CA -0.046 54.884 54.840 0.150 0.000 0.818 71 L CB 1.771 43.919 42.059 0.149 0.000 1.321 71 L HN 0.645 nan 8.230 nan 0.000 0.413 72 E N 3.485 123.754 120.200 0.115 0.000 2.413 72 E HA 0.627 4.979 4.350 0.004 0.000 0.277 72 E C -1.788 174.894 176.600 0.137 0.000 0.958 72 E CA -1.005 55.461 56.400 0.111 0.000 0.779 72 E CB 2.856 32.595 29.700 0.066 0.000 1.278 72 E HN 0.466 nan 8.360 nan 0.000 0.456 73 V N 0.301 120.312 119.914 0.162 0.000 2.709 73 V HA 0.568 4.690 4.120 0.004 0.000 0.308 73 V C -1.693 174.519 176.094 0.197 0.000 1.062 73 V CA -0.418 62.010 62.300 0.213 0.000 0.901 73 V CB 1.731 33.718 31.823 0.275 0.000 1.003 73 V HN 0.823 nan 8.190 nan 0.000 0.425 74 H N 4.588 123.711 119.070 0.088 0.000 2.495 74 H HA 0.566 5.124 4.556 0.003 0.000 0.348 74 H C -1.813 173.474 175.328 -0.069 0.000 1.113 74 H CA -0.538 55.505 56.048 -0.008 0.000 1.195 74 H CB 1.753 31.472 29.762 -0.072 0.000 1.521 74 H HN 0.856 nan 8.280 nan 0.000 0.509 75 Y N 4.457 124.216 120.300 -0.901 0.000 2.334 75 Y HA 0.220 4.772 4.550 0.004 0.000 0.336 75 Y C -0.616 174.715 175.900 -0.949 0.000 0.960 75 Y CA -1.131 56.346 58.100 -1.037 0.000 1.164 75 Y CB 1.174 38.928 38.460 -1.177 0.000 1.155 75 Y HN 0.631 nan 8.280 nan 0.000 0.478 76 Q N 6.092 125.333 119.800 -0.932 0.000 2.472 76 Q HA 0.213 4.555 4.340 0.004 0.000 0.227 76 Q C -0.444 174.977 176.000 -0.966 0.000 1.156 76 Q CA 0.177 55.587 55.803 -0.655 0.000 0.924 76 Q CB -0.055 28.512 28.738 -0.285 0.000 1.354 76 Q HN 0.858 nan 8.270 nan 0.000 0.525 77 F N 1.670 121.122 119.950 -0.831 0.000 2.014 77 F HA -0.211 4.318 4.527 0.003 0.000 0.299 77 F C 0.851 176.425 175.800 -0.376 0.000 1.224 77 F CA 1.025 58.661 58.000 -0.606 0.000 1.200 77 F CB 0.036 38.947 39.000 -0.148 0.000 0.948 77 F HN 0.357 nan 8.300 nan 0.000 0.520 78 L N 0.951 122.172 121.223 -0.004 0.000 2.296 78 L HA 0.307 4.649 4.340 0.004 0.000 0.286 78 L C -0.379 176.415 176.870 -0.126 0.000 1.023 78 L CA -0.279 54.493 54.840 -0.114 0.000 0.812 78 L CB 0.834 42.777 42.059 -0.193 0.000 1.223 78 L HN 0.298 nan 8.230 nan 0.000 0.421 79 E N 4.435 124.566 120.200 -0.115 0.000 2.171 79 E HA 0.577 4.929 4.350 0.004 0.000 0.271 79 E C -1.290 175.271 176.600 -0.064 0.000 0.916 79 E CA -0.464 55.884 56.400 -0.087 0.000 0.774 79 E CB 1.442 31.089 29.700 -0.088 0.000 1.128 79 E HN 0.753 nan 8.360 nan 0.000 0.403 80 N N 2.479 121.158 118.700 -0.036 0.000 3.997 80 N HA -0.034 4.709 4.740 0.004 0.000 0.209 80 N C -0.256 175.269 175.510 0.026 0.000 1.108 80 N CA -0.600 52.444 53.050 -0.010 0.000 1.020 80 N CB 0.502 38.983 38.487 -0.011 0.000 1.628 80 N HN 0.402 nan 8.380 nan 0.000 0.588 81 D N 0.307 120.722 120.400 0.026 0.000 2.276 81 D HA -0.230 4.412 4.640 0.004 0.000 0.200 81 D C 0.111 176.458 176.300 0.078 0.000 1.004 81 D CA 1.779 55.804 54.000 0.042 0.000 0.898 81 D CB 0.247 41.064 40.800 0.029 0.000 0.906 81 D HN 0.648 nan 8.370 nan 0.000 0.457 82 D N -1.426 119.031 120.400 0.095 0.000 2.113 82 D HA 0.036 4.678 4.640 0.004 0.000 0.206 82 D C 0.326 176.777 176.300 0.253 0.000 0.979 82 D CA 0.720 54.805 54.000 0.143 0.000 0.862 82 D CB 0.074 40.953 40.800 0.131 0.000 1.013 82 D HN 0.236 nan 8.370 nan 0.000 0.455 83 F N 0.677 120.667 119.950 0.066 0.000 2.931 83 F HA 0.373 4.902 4.527 0.003 0.000 0.375 83 F C -0.858 175.016 175.800 0.123 0.000 1.243 83 F CA -0.629 57.431 58.000 0.100 0.000 1.206 83 F CB 0.759 39.805 39.000 0.078 0.000 1.643 83 F HN -0.270 nan 8.300 nan 0.000 0.593 84 S N 4.201 119.960 115.700 0.098 0.000 2.560 84 S HA 0.325 4.797 4.470 0.004 0.000 0.284 84 S C -0.914 173.700 174.600 0.023 0.000 1.327 84 S CA 0.287 58.473 58.200 -0.023 0.000 1.055 84 S CB 0.775 63.997 63.200 0.036 0.000 0.868 84 S HN 0.586 nan 8.310 nan 0.000 0.506 85 F N 0.686 120.500 119.950 -0.226 0.000 2.608 85 F HA 0.663 5.192 4.527 0.003 0.000 0.309 85 F C 0.036 175.858 175.800 0.036 0.000 1.103 85 F CA -0.129 57.828 58.000 -0.070 0.000 0.954 85 F CB 1.593 40.415 39.000 -0.296 0.000 1.267 85 F HN 0.690 nan 8.300 nan 0.000 0.444 86 G N 3.766 112.322 108.800 -0.407 0.000 2.660 86 G HA2 0.649 4.611 3.960 0.004 0.000 0.290 86 G HA3 0.649 4.611 3.960 0.004 0.000 0.290 86 G C -2.823 171.914 174.900 -0.272 0.000 1.432 86 G CA -0.793 44.191 45.100 -0.194 0.000 0.807 86 G HN 0.797 nan 8.290 nan 0.000 0.485 87 L N -0.352 120.624 121.223 -0.413 0.000 2.506 87 L HA 0.837 5.179 4.340 0.004 0.000 0.257 87 L C -0.679 176.011 176.870 -0.300 0.000 0.964 87 L CA -0.199 54.515 54.840 -0.209 0.000 0.836 87 L CB 2.724 44.822 42.059 0.065 0.000 1.384 87 L HN 0.674 nan 8.230 nan 0.000 0.410 88 T N 2.346 116.884 114.554 -0.026 0.000 2.928 88 T HA 0.716 5.068 4.350 0.004 0.000 0.296 88 T C -0.389 174.348 174.700 0.062 0.000 1.000 88 T CA -0.434 61.696 62.100 0.050 0.000 0.989 88 T CB 1.650 70.587 68.868 0.116 0.000 1.005 88 T HN 0.814 nan 8.240 nan 0.000 0.442 89 G N 0.753 109.610 108.800 0.095 0.000 2.389 89 G HA2 0.710 4.672 3.960 0.004 0.000 0.328 89 G HA3 0.710 4.672 3.960 0.004 0.000 0.328 89 G C -0.349 174.635 174.900 0.141 0.000 1.133 89 G CA -0.765 44.416 45.100 0.135 0.000 0.891 89 G HN 0.936 nan 8.290 nan 0.000 0.485 90 G N -0.675 108.217 108.800 0.153 0.000 2.667 90 G HA2 0.613 4.575 3.960 0.004 0.000 0.298 90 G HA3 0.613 4.575 3.960 0.004 0.000 0.298 90 G C -1.898 173.059 174.900 0.096 0.000 1.377 90 G CA -0.676 44.489 45.100 0.108 0.000 0.964 90 G HN 0.721 nan 8.290 nan 0.000 0.493 91 F N 1.343 121.194 119.950 -0.165 0.000 2.565 91 F HA 0.876 5.405 4.527 0.003 0.000 0.313 91 F C -0.363 175.234 175.800 -0.338 0.000 1.091 91 F CA -1.093 56.638 58.000 -0.449 0.000 0.915 91 F CB 2.094 40.775 39.000 -0.531 0.000 1.208 91 F HN 0.546 nan 8.300 nan 0.000 0.453 92 R N 3.642 123.287 120.500 -1.424 0.000 2.668 92 R HA 0.367 4.709 4.340 0.004 0.000 0.272 92 R C -2.099 173.560 176.300 -1.067 0.000 1.019 92 R CA -1.033 54.520 56.100 -0.910 0.000 0.894 92 R CB 2.132 32.095 30.300 -0.561 0.000 1.228 92 R HN 0.829 nan 8.270 nan 0.000 0.460 93 N N 1.373 119.719 118.700 -0.591 0.000 2.399 93 N HA 0.293 5.036 4.740 0.004 0.000 0.284 93 N C -1.910 173.454 175.510 -0.243 0.000 1.025 93 N CA -0.388 52.471 53.050 -0.318 0.000 0.885 93 N CB 0.876 39.332 38.487 -0.051 0.000 1.339 93 N HN 0.326 nan 8.380 nan 0.000 0.487 94 Y N 1.315 121.515 120.300 -0.168 0.000 2.350 94 Y HA 0.457 5.009 4.550 0.004 0.000 0.340 94 Y C 1.106 176.926 175.900 -0.134 0.000 1.006 94 Y CA -0.697 57.295 58.100 -0.181 0.000 1.166 94 Y CB 1.831 40.070 38.460 -0.368 0.000 1.168 94 Y HN 0.616 nan 8.280 nan 0.000 0.502 95 G N 4.044 112.858 108.800 0.023 0.000 2.873 95 G HA2 0.320 4.282 3.960 0.004 0.000 0.340 95 G HA3 0.320 4.282 3.960 0.004 0.000 0.340 95 G C -1.289 173.574 174.900 -0.063 0.000 1.171 95 G CA -0.354 44.758 45.100 0.020 0.000 1.113 95 G HN 0.539 nan 8.290 nan 0.000 0.471 96 Y N 1.102 121.318 120.300 -0.140 0.000 2.309 96 Y HA 0.344 4.896 4.550 0.004 0.000 0.327 96 Y C 0.347 175.874 175.900 -0.620 0.000 1.172 96 Y CA -0.006 57.879 58.100 -0.358 0.000 1.280 96 Y CB 1.383 39.532 38.460 -0.518 0.000 1.234 96 Y HN 0.523 nan 8.280 nan 0.000 0.512 97 H N 2.322 120.958 119.070 -0.723 0.000 2.887 97 H HA 0.266 4.824 4.556 0.004 0.000 0.300 97 H C -1.338 173.645 175.328 -0.576 0.000 1.038 97 H CA -1.056 54.578 56.048 -0.689 0.000 1.352 97 H CB 0.021 29.108 29.762 -1.125 0.000 1.473 97 H HN 0.519 nan 8.280 nan 0.000 0.503 98 Y N 1.155 121.456 120.300 0.001 0.000 2.397 98 Y HA 0.121 4.674 4.550 0.005 0.000 0.335 98 Y C 1.072 177.019 175.900 0.078 0.000 1.213 98 Y CA -0.145 57.980 58.100 0.042 0.000 1.391 98 Y CB 0.784 39.244 38.460 0.001 0.000 1.293 98 Y HN 0.391 nan 8.280 nan 0.000 0.557 99 V N 0.192 120.252 119.914 0.244 0.000 2.948 99 V HA 0.042 4.164 4.120 0.004 0.000 0.234 99 V C -0.182 176.011 176.094 0.164 0.000 1.205 99 V CA 0.708 63.129 62.300 0.201 0.000 1.234 99 V CB 0.284 32.241 31.823 0.222 0.000 1.020 99 V HN 0.674 nan 8.190 nan 0.000 0.491 100 D N 1.136 121.631 120.400 0.157 0.000 2.963 100 D HA 0.266 4.908 4.640 0.004 0.000 0.361 100 D C -0.181 176.178 176.300 0.099 0.000 1.317 100 D CA 0.012 54.081 54.000 0.115 0.000 0.832 100 D CB 0.435 41.296 40.800 0.101 0.000 1.135 100 D HN 0.452 nan 8.370 nan 0.000 0.476 101 E N 2.316 122.576 120.200 0.099 0.000 2.103 101 E HA 0.209 4.561 4.350 0.004 0.000 0.254 101 E C -2.252 174.339 176.600 -0.015 0.000 0.940 101 E CA -1.819 54.602 56.400 0.035 0.000 0.771 101 E CB 1.553 31.259 29.700 0.010 0.000 1.153 101 E HN 0.073 nan 8.360 nan 0.000 0.428 102 P HA -0.125 nan 4.420 nan 0.000 0.266 102 P C 0.859 178.126 177.300 -0.054 0.000 1.186 102 P CA 0.866 63.957 63.100 -0.016 0.000 0.767 102 P CB 0.601 32.298 31.700 -0.006 0.000 0.820 103 G N 1.015 109.785 108.800 -0.049 0.000 2.184 103 G HA2 -0.254 3.708 3.960 0.004 0.000 0.264 103 G HA3 -0.254 3.708 3.960 0.004 0.000 0.264 103 G C -0.021 174.809 174.900 -0.117 0.000 0.975 103 G CA 0.317 45.373 45.100 -0.073 0.000 0.642 103 G HN 0.632 nan 8.290 nan 0.000 0.536 104 K N -0.567 119.758 120.400 -0.125 0.000 2.482 104 K HA 0.553 4.875 4.320 0.004 0.000 0.251 104 K C -0.327 176.272 176.600 -0.002 0.000 0.936 104 K CA -0.501 55.671 56.287 -0.192 0.000 0.791 104 K CB 1.714 33.871 32.500 -0.572 0.000 1.213 104 K HN 0.054 nan 8.250 nan 0.000 0.428 105 D N -0.186 120.258 120.400 0.072 0.000 2.753 105 D HA 0.095 4.737 4.640 0.004 0.000 0.291 105 D C -0.604 175.804 176.300 0.180 0.000 1.075 105 D CA 0.373 54.449 54.000 0.125 0.000 0.946 105 D CB 1.060 41.892 40.800 0.054 0.000 1.376 105 D HN 0.321 nan 8.370 nan 0.000 0.482 106 T N -0.248 114.423 114.554 0.195 0.000 3.128 106 T HA 0.685 5.037 4.350 0.004 0.000 0.363 106 T C -1.871 172.883 174.700 0.089 0.000 1.610 106 T CA -0.697 61.413 62.100 0.017 0.000 1.126 106 T CB 1.761 70.564 68.868 -0.108 0.000 1.416 106 T HN 0.113 nan 8.240 nan 0.000 0.480 107 A N 2.456 125.313 122.820 0.062 0.000 2.556 107 A HA 0.901 5.223 4.320 0.004 0.000 0.294 107 A C -1.387 176.238 177.584 0.069 0.000 1.091 107 A CA -0.950 51.147 52.037 0.100 0.000 0.704 107 A CB 1.520 20.625 19.000 0.174 0.000 1.300 107 A HN 0.791 nan 8.150 nan 0.000 0.406 108 N N 0.654 119.394 118.700 0.067 0.000 2.577 108 N HA 0.470 5.212 4.740 0.004 0.000 0.275 108 N C -0.898 174.656 175.510 0.073 0.000 1.091 108 N CA -0.066 53.027 53.050 0.072 0.000 0.843 108 N CB 1.673 40.199 38.487 0.065 0.000 1.295 108 N HN 0.752 nan 8.380 nan 0.000 0.530 109 M N 1.746 121.388 119.600 0.071 0.000 2.336 109 M HA 0.432 4.914 4.480 0.004 0.000 0.342 109 M C -1.112 175.220 176.300 0.053 0.000 1.128 109 M CA -0.410 54.915 55.300 0.042 0.000 1.016 109 M CB 1.085 33.639 32.600 -0.076 0.000 1.665 109 M HN 0.319 nan 8.290 nan 0.000 0.445 110 Q N 2.994 122.805 119.800 0.017 0.000 2.214 110 Q HA 0.536 4.878 4.340 0.004 0.000 0.251 110 Q C -1.064 174.806 176.000 -0.216 0.000 0.936 110 Q CA -0.326 55.355 55.803 -0.202 0.000 0.894 110 Q CB 1.840 30.484 28.738 -0.157 0.000 1.252 110 Q HN 0.610 nan 8.270 nan 0.000 0.448 111 R N 1.181 121.357 120.500 -0.539 0.000 2.534 111 R HA 0.473 4.815 4.340 0.004 0.000 0.301 111 R C -1.564 174.338 176.300 -0.663 0.000 0.961 111 R CA -0.497 55.232 56.100 -0.618 0.000 0.871 111 R CB 0.895 30.821 30.300 -0.623 0.000 1.170 111 R HN 0.612 nan 8.270 nan 0.000 0.446 112 W N 3.441 124.626 121.300 -0.191 0.000 2.551 112 W HA 0.445 5.106 4.660 0.003 0.000 0.330 112 W C -0.133 176.391 176.519 0.009 0.000 1.063 112 W CA -0.540 56.786 57.345 -0.031 0.000 1.222 112 W CB 1.325 30.804 29.460 0.032 0.000 1.349 112 W HN 0.228 nan 8.180 nan 0.000 0.536 113 K N 3.442 123.975 120.400 0.223 0.000 2.397 113 K HA 0.565 4.887 4.320 0.004 0.000 0.253 113 K C -1.504 175.123 176.600 0.045 0.000 0.932 113 K CA -0.578 55.750 56.287 0.068 0.000 0.795 113 K CB 1.104 33.650 32.500 0.076 0.000 1.159 113 K HN 0.397 nan 8.250 nan 0.000 0.424 114 I N 3.323 123.865 120.570 -0.046 0.000 2.476 114 I HA 0.342 4.514 4.170 0.004 0.000 0.281 114 I C -0.798 175.303 176.117 -0.027 0.000 1.040 114 I CA -0.674 60.630 61.300 0.008 0.000 1.094 114 I CB 1.148 39.181 38.000 0.055 0.000 1.219 114 I HN 0.707 nan 8.210 nan 0.000 0.450 115 A N 9.345 132.163 122.820 -0.003 0.000 2.483 115 A HA 0.770 5.092 4.320 0.004 0.000 0.308 115 A C -2.629 174.985 177.584 0.049 0.000 1.291 115 A CA -1.276 50.770 52.037 0.014 0.000 0.774 115 A CB 0.802 19.777 19.000 -0.041 0.000 1.134 115 A HN 0.360 nan 8.150 nan 0.000 0.471 116 P HA 0.378 nan 4.420 nan 0.000 0.274 116 P C -1.113 176.215 177.300 0.045 0.000 1.231 116 P CA 0.236 63.358 63.100 0.037 0.000 0.790 116 P CB 1.343 33.139 31.700 0.160 0.000 0.951 117 D N 0.448 120.770 120.400 -0.131 0.000 2.570 117 D HA 0.666 5.308 4.640 0.004 0.000 0.244 117 D C -1.499 174.761 176.300 -0.066 0.000 1.178 117 D CA -0.694 53.193 54.000 -0.188 0.000 0.881 117 D CB 1.000 41.702 40.800 -0.164 0.000 1.453 117 D HN 0.543 nan 8.370 nan 0.000 0.447 118 W N -0.400 120.854 121.300 -0.077 0.000 3.137 118 W HA 0.638 5.300 4.660 0.003 0.000 0.324 118 W C -1.970 174.568 176.519 0.032 0.000 1.253 118 W CA -0.817 56.561 57.345 0.054 0.000 1.183 118 W CB 1.326 30.903 29.460 0.195 0.000 1.424 118 W HN 0.284 nan 8.180 nan 0.000 0.566 119 D N 2.378 123.000 120.400 0.370 0.000 2.336 119 D HA 0.300 4.942 4.640 0.004 0.000 0.248 119 D C -1.347 175.170 176.300 0.360 0.000 1.326 119 D CA -0.264 53.882 54.000 0.243 0.000 0.973 119 D CB 1.734 42.596 40.800 0.104 0.000 1.255 119 D HN 0.630 nan 8.370 nan 0.000 0.558 120 V N 1.252 121.390 119.914 0.373 0.000 2.427 120 V HA 0.586 4.708 4.120 0.004 0.000 0.286 120 V C 0.147 176.388 176.094 0.245 0.000 1.034 120 V CA -0.822 61.677 62.300 0.333 0.000 0.893 120 V CB 1.711 33.697 31.823 0.273 0.000 0.982 120 V HN 0.312 nan 8.190 nan 0.000 0.452 121 K N 2.916 123.429 120.400 0.189 0.000 2.270 121 K HA 0.398 4.720 4.320 0.004 0.000 0.276 121 K C -0.277 176.391 176.600 0.115 0.000 1.023 121 K CA -0.605 55.763 56.287 0.135 0.000 0.955 121 K CB 1.330 33.893 32.500 0.104 0.000 0.975 121 K HN 0.712 nan 8.250 nan 0.000 0.471 122 L N 2.089 123.375 121.223 0.104 0.000 2.519 122 L HA 0.139 4.481 4.340 0.004 0.000 0.194 122 L C 1.035 177.937 176.870 0.054 0.000 1.072 122 L CA 0.999 55.882 54.840 0.073 0.000 0.845 122 L CB 0.034 42.144 42.059 0.084 0.000 1.138 122 L HN 0.975 nan 8.230 nan 0.000 0.487 123 T N -5.593 108.998 114.554 0.063 0.000 2.626 123 T HA 0.223 4.575 4.350 0.004 0.000 0.279 123 T C 0.176 174.902 174.700 0.042 0.000 0.983 123 T CA -0.445 61.684 62.100 0.049 0.000 1.059 123 T CB 0.721 69.620 68.868 0.052 0.000 1.396 123 T HN 0.005 nan 8.240 nan 0.000 0.519 124 D N 0.547 120.964 120.400 0.028 0.000 2.378 124 D HA 0.053 4.696 4.640 0.004 0.000 0.227 124 D C 0.534 176.828 176.300 -0.011 0.000 1.012 124 D CA 1.267 55.274 54.000 0.012 0.000 0.905 124 D CB 0.058 40.862 40.800 0.007 0.000 0.895 124 D HN 0.767 nan 8.370 nan 0.000 0.532 125 D N -0.987 119.411 120.400 -0.002 0.000 2.502 125 D HA 0.119 4.761 4.640 0.004 0.000 0.232 125 D C 0.458 176.760 176.300 0.004 0.000 1.137 125 D CA -0.188 53.767 54.000 -0.076 0.000 0.827 125 D CB 0.542 41.268 40.800 -0.124 0.000 1.141 125 D HN -0.005 nan 8.370 nan 0.000 0.517 126 L N 1.049 122.330 121.223 0.097 0.000 2.346 126 L HA 0.607 4.949 4.340 0.004 0.000 0.276 126 L C -0.492 176.457 176.870 0.132 0.000 1.006 126 L CA -0.771 54.161 54.840 0.154 0.000 0.817 126 L CB 1.819 43.977 42.059 0.165 0.000 1.272 126 L HN -0.131 nan 8.230 nan 0.000 0.421 127 R N 2.734 123.327 120.500 0.155 0.000 2.807 127 R HA 0.446 4.788 4.340 0.004 0.000 0.276 127 R C -1.445 175.016 176.300 0.268 0.000 0.979 127 R CA -0.747 55.460 56.100 0.179 0.000 0.928 127 R CB 2.594 32.970 30.300 0.127 0.000 1.191 127 R HN 0.353 nan 8.270 nan 0.000 0.471 128 F N 3.384 123.415 119.950 0.135 0.000 2.443 128 F HA 0.335 4.864 4.527 0.003 0.000 0.369 128 F C -1.066 174.905 175.800 0.286 0.000 1.090 128 F CA -1.105 57.001 58.000 0.175 0.000 1.129 128 F CB 0.163 39.243 39.000 0.134 0.000 1.367 128 F HN 0.524 nan 8.300 nan 0.000 0.465 129 N N 2.623 121.271 118.700 -0.087 0.000 2.477 129 N HA 0.912 5.654 4.740 0.004 0.000 0.284 129 N C -0.282 174.887 175.510 -0.569 0.000 1.182 129 N CA -0.530 52.381 53.050 -0.232 0.000 0.949 129 N CB 1.971 40.366 38.487 -0.154 0.000 1.204 129 N HN 0.694 nan 8.380 nan 0.000 0.526 130 G N -1.721 106.331 108.800 -1.247 0.000 2.368 130 G HA2 0.430 4.392 3.960 0.004 0.000 0.293 130 G HA3 0.430 4.392 3.960 0.004 0.000 0.293 130 G C -2.228 171.536 174.900 -1.893 0.000 1.467 130 G CA -1.223 43.004 45.100 -1.455 0.000 0.804 130 G HN 0.715 nan 8.290 nan 0.000 0.535 131 W N 0.384 120.974 121.300 -1.184 0.000 2.883 131 W HA 0.745 5.407 4.660 0.003 0.000 0.335 131 W C -1.995 174.294 176.519 -0.385 0.000 1.083 131 W CA -1.418 55.415 57.345 -0.853 0.000 1.233 131 W CB 1.476 30.664 29.460 -0.453 0.000 1.412 131 W HN 0.636 nan 8.180 nan 0.000 0.490 132 L N 2.725 124.051 121.223 0.172 0.000 2.334 132 L HA 0.760 5.102 4.340 0.004 0.000 0.272 132 L C -0.586 176.455 176.870 0.285 0.000 1.020 132 L CA -0.275 54.739 54.840 0.290 0.000 0.812 132 L CB 2.045 44.331 42.059 0.378 0.000 1.264 132 L HN 0.483 nan 8.230 nan 0.000 0.439 133 S N 4.477 120.299 115.700 0.204 0.000 2.720 133 S HA 0.670 5.142 4.470 0.004 0.000 0.278 133 S C -1.004 173.456 174.600 -0.233 0.000 1.172 133 S CA -0.600 57.582 58.200 -0.030 0.000 1.019 133 S CB 0.496 63.712 63.200 0.027 0.000 1.049 133 S HN 0.634 nan 8.310 nan 0.000 0.483 134 M N 4.847 124.285 119.600 -0.270 0.000 2.205 134 M HA 0.512 4.994 4.480 0.004 0.000 0.344 134 M C -1.504 174.619 176.300 -0.295 0.000 1.085 134 M CA -0.311 54.886 55.300 -0.171 0.000 1.001 134 M CB 1.251 33.849 32.600 -0.004 0.000 1.626 134 M HN 0.595 nan 8.290 nan 0.000 0.442 135 Y N 1.320 121.670 120.300 0.083 0.000 2.468 135 Y HA 0.618 5.170 4.550 0.003 0.000 0.342 135 Y C -0.077 175.835 175.900 0.020 0.000 1.021 135 Y CA -1.103 56.999 58.100 0.004 0.000 1.079 135 Y CB 1.361 39.760 38.460 -0.103 0.000 1.226 135 Y HN 0.355 nan 8.280 nan 0.000 0.460 136 K N 2.474 122.978 120.400 0.174 0.000 2.292 136 K HA 0.444 4.766 4.320 0.004 0.000 0.257 136 K C -1.653 175.003 176.600 0.095 0.000 0.940 136 K CA -0.600 55.794 56.287 0.177 0.000 0.811 136 K CB 1.493 34.098 32.500 0.176 0.000 1.120 136 K HN 0.505 nan 8.250 nan 0.000 0.428 137 F N 0.565 120.608 119.950 0.156 0.000 2.425 137 F HA 0.425 4.954 4.527 0.003 0.000 0.331 137 F C 1.050 176.918 175.800 0.113 0.000 1.085 137 F CA -0.376 57.687 58.000 0.104 0.000 1.028 137 F CB 1.710 40.727 39.000 0.029 0.000 1.177 137 F HN 0.633 nan 8.300 nan 0.000 0.487 138 A N 2.072 125.057 122.820 0.275 0.000 2.284 138 A HA 0.326 4.648 4.320 0.004 0.000 0.219 138 A C 0.521 178.194 177.584 0.149 0.000 2.353 138 A CA -0.134 52.038 52.037 0.225 0.000 1.164 138 A CB -0.172 19.011 19.000 0.304 0.000 1.293 138 A HN 0.630 nan 8.150 nan 0.000 0.586 139 N N 0.680 119.457 118.700 0.128 0.000 2.434 139 N HA 0.257 4.999 4.740 0.004 0.000 0.266 139 N C -1.007 174.530 175.510 0.045 0.000 1.223 139 N CA -0.020 53.081 53.050 0.085 0.000 0.972 139 N CB 0.358 38.900 38.487 0.092 0.000 1.207 139 N HN 0.328 nan 8.380 nan 0.000 0.525 140 D N 0.111 120.527 120.400 0.027 0.000 2.751 140 D HA -0.169 4.473 4.640 0.004 0.000 0.233 140 D C 1.269 177.548 176.300 -0.035 0.000 1.149 140 D CA 0.431 54.429 54.000 -0.003 0.000 0.682 140 D CB -1.124 39.680 40.800 0.006 0.000 1.068 140 D HN 0.448 nan 8.370 nan 0.000 0.429 141 L N -0.172 121.039 121.223 -0.021 0.000 1.988 141 L HA -0.184 4.158 4.340 0.004 0.000 0.207 141 L C 2.245 179.080 176.870 -0.059 0.000 1.071 141 L CA 1.238 56.056 54.840 -0.036 0.000 0.744 141 L CB -0.449 41.609 42.059 -0.002 0.000 0.893 141 L HN 0.062 nan 8.230 nan 0.000 0.433 142 N N -0.234 118.439 118.700 -0.045 0.000 2.133 142 N HA -0.187 4.555 4.740 0.004 0.000 0.193 142 N C 1.752 177.200 175.510 -0.104 0.000 1.012 142 N CA 2.035 55.049 53.050 -0.061 0.000 0.871 142 N CB -0.659 37.801 38.487 -0.044 0.000 1.011 142 N HN 0.349 nan 8.380 nan 0.000 0.435 143 T N -1.353 113.130 114.554 -0.118 0.000 2.978 143 T HA 0.000 4.352 4.350 0.004 0.000 0.262 143 T C 1.809 176.367 174.700 -0.238 0.000 1.063 143 T CA 1.106 63.096 62.100 -0.183 0.000 1.140 143 T CB -0.025 68.761 68.868 -0.136 0.000 0.886 143 T HN 0.235 nan 8.240 nan 0.000 0.470 144 T N -0.745 113.691 114.554 -0.196 0.000 2.990 144 T HA 0.390 4.742 4.350 0.004 0.000 0.249 144 T C 1.564 176.160 174.700 -0.174 0.000 1.039 144 T CA 0.910 62.850 62.100 -0.266 0.000 1.036 144 T CB -0.039 68.651 68.868 -0.296 0.000 0.994 144 T HN 0.500 nan 8.240 nan 0.000 0.489 145 G N 0.358 109.069 108.800 -0.148 0.000 2.199 145 G HA2 -0.240 3.722 3.960 0.004 0.000 0.254 145 G HA3 -0.240 3.722 3.960 0.004 0.000 0.254 145 G C 0.069 174.828 174.900 -0.235 0.000 0.982 145 G CA 0.153 45.123 45.100 -0.217 0.000 0.632 145 G HN 0.476 nan 8.290 nan 0.000 0.529 146 Y N 0.760 120.812 120.300 -0.414 0.000 2.220 146 Y HA 0.553 5.104 4.550 0.003 0.000 0.347 146 Y C 0.936 176.656 175.900 -0.301 0.000 1.311 146 Y CA -0.211 57.601 58.100 -0.480 0.000 1.593 146 Y CB 0.558 38.587 38.460 -0.718 0.000 1.419 146 Y HN 0.615 nan 8.280 nan 0.000 0.614 147 A N 0.258 122.979 122.820 -0.166 0.000 2.356 147 A HA 0.412 4.734 4.320 0.004 0.000 0.310 147 A C 0.270 177.811 177.584 -0.072 0.000 1.075 147 A CA -0.448 51.540 52.037 -0.081 0.000 0.746 147 A CB 0.521 19.488 19.000 -0.054 0.000 1.221 147 A HN 0.773 nan 8.150 nan 0.000 0.443 148 D N 1.278 121.674 120.400 -0.007 0.000 2.221 148 D HA -0.060 4.582 4.640 0.004 0.000 0.204 148 D C 0.562 176.948 176.300 0.144 0.000 0.982 148 D CA 2.233 56.286 54.000 0.089 0.000 0.857 148 D CB -0.234 40.604 40.800 0.064 0.000 0.934 148 D HN 0.342 nan 8.370 nan 0.000 0.475 149 T N -0.838 113.664 114.554 -0.088 0.000 2.908 149 T HA 0.600 4.952 4.350 0.004 0.000 0.290 149 T C -0.510 174.022 174.700 -0.281 0.000 1.034 149 T CA -0.960 61.011 62.100 -0.215 0.000 1.010 149 T CB 2.626 71.125 68.868 -0.614 0.000 1.068 149 T HN 0.025 nan 8.240 nan 0.000 0.481 150 R N 1.028 121.524 120.500 -0.006 0.000 2.563 150 R HA 0.578 4.920 4.340 0.004 0.000 0.262 150 R C -2.105 174.403 176.300 0.346 0.000 1.128 150 R CA -0.469 55.744 56.100 0.189 0.000 0.969 150 R CB 2.098 32.655 30.300 0.428 0.000 1.251 150 R HN 0.510 nan 8.270 nan 0.000 0.442 151 V N 2.883 122.987 119.914 0.317 0.000 2.667 151 V HA 0.609 4.731 4.120 0.004 0.000 0.308 151 V C -0.862 175.364 176.094 0.220 0.000 1.048 151 V CA -0.237 62.218 62.300 0.258 0.000 0.928 151 V CB 1.882 33.843 31.823 0.230 0.000 1.004 151 V HN 0.879 nan 8.190 nan 0.000 0.444 152 E N 2.595 122.918 120.200 0.206 0.000 2.343 152 E HA 0.595 4.947 4.350 0.004 0.000 0.278 152 E C -1.642 174.995 176.600 0.061 0.000 0.910 152 E CA -0.463 56.034 56.400 0.161 0.000 0.757 152 E CB 2.359 32.332 29.700 0.455 0.000 1.218 152 E HN 0.756 nan 8.360 nan 0.000 0.435 153 T N 2.318 116.688 114.554 -0.306 0.000 3.097 153 T HA 0.294 4.646 4.350 0.004 0.000 0.332 153 T C -1.891 172.253 174.700 -0.926 0.000 1.269 153 T CA -0.599 61.160 62.100 -0.568 0.000 1.076 153 T CB 1.537 70.289 68.868 -0.194 0.000 1.209 153 T HN 0.509 nan 8.240 nan 0.000 0.474 154 E N 2.717 122.016 120.200 -1.502 0.000 2.216 154 E HA 0.603 4.955 4.350 0.004 0.000 0.260 154 E C -1.212 174.953 176.600 -0.726 0.000 0.880 154 E CA -0.537 55.339 56.400 -0.874 0.000 0.765 154 E CB 1.711 31.059 29.700 -0.587 0.000 1.174 154 E HN 0.606 nan 8.360 nan 0.000 0.417 155 T N 2.123 116.535 114.554 -0.238 0.000 2.883 155 T HA 0.860 5.212 4.350 0.004 0.000 0.301 155 T C -0.493 174.272 174.700 0.109 0.000 1.158 155 T CA 0.238 62.287 62.100 -0.085 0.000 1.007 155 T CB 1.608 70.589 68.868 0.188 0.000 1.186 155 T HN 0.711 nan 8.240 nan 0.000 0.499 156 G N 1.813 110.696 108.800 0.138 0.000 2.392 156 G HA2 0.466 4.428 3.960 0.004 0.000 0.260 156 G HA3 0.466 4.428 3.960 0.004 0.000 0.260 156 G C -2.426 172.668 174.900 0.324 0.000 1.226 156 G CA -0.654 44.613 45.100 0.278 0.000 0.913 156 G HN 0.732 nan 8.290 nan 0.000 0.483 157 L N 0.875 122.260 121.223 0.269 0.000 2.346 157 L HA 0.710 5.052 4.340 0.004 0.000 0.276 157 L C 0.098 177.095 176.870 0.212 0.000 1.006 157 L CA -0.692 54.302 54.840 0.257 0.000 0.817 157 L CB 1.658 43.850 42.059 0.222 0.000 1.272 157 L HN 0.744 nan 8.230 nan 0.000 0.421 158 Q N 2.172 122.091 119.800 0.198 0.000 2.333 158 Q HA 0.415 4.758 4.340 0.004 0.000 0.267 158 Q C -1.961 174.174 176.000 0.224 0.000 1.012 158 Q CA -0.671 55.244 55.803 0.187 0.000 0.824 158 Q CB 1.965 30.771 28.738 0.113 0.000 1.290 158 Q HN 0.594 nan 8.270 nan 0.000 0.449 159 Y N 2.072 122.449 120.300 0.128 0.000 2.350 159 Y HA 0.433 4.985 4.550 0.003 0.000 0.338 159 Y C -1.222 174.773 175.900 0.159 0.000 0.961 159 Y CA -0.489 57.673 58.100 0.102 0.000 1.100 159 Y CB 1.983 40.484 38.460 0.068 0.000 1.179 159 Y HN 0.530 nan 8.280 nan 0.000 0.454 160 T N 8.184 122.371 114.554 -0.610 0.000 2.801 160 T HA 0.185 4.537 4.350 0.004 0.000 0.306 160 T C 0.616 175.049 174.700 -0.446 0.000 1.020 160 T CA -0.268 61.637 62.100 -0.326 0.000 0.948 160 T CB 0.132 68.902 68.868 -0.164 0.000 0.962 160 T HN 0.624 nan 8.240 nan 0.000 0.465 161 F N 2.679 122.431 119.950 -0.331 0.000 2.171 161 F HA 0.020 4.550 4.527 0.003 0.000 0.300 161 F C 1.397 177.141 175.800 -0.095 0.000 1.090 161 F CA 0.740 58.658 58.000 -0.137 0.000 1.293 161 F CB -0.190 38.837 39.000 0.045 0.000 1.013 161 F HN 0.699 nan 8.300 nan 0.000 0.486 162 N N -3.147 115.628 118.700 0.125 0.000 3.856 162 N HA 0.003 4.746 4.740 0.004 0.000 0.237 162 N C -0.113 175.421 175.510 0.040 0.000 1.351 162 N CA -0.206 52.880 53.050 0.060 0.000 0.805 162 N CB 0.030 38.567 38.487 0.084 0.000 1.487 162 N HN -0.001 nan 8.380 nan 0.000 0.431 163 E N -1.527 118.686 120.200 0.022 0.000 2.331 163 E HA -0.113 4.239 4.350 0.004 0.000 0.199 163 E C 0.391 176.997 176.600 0.010 0.000 1.008 163 E CA 1.760 58.166 56.400 0.010 0.000 0.843 163 E CB -0.348 29.354 29.700 0.003 0.000 0.761 163 E HN 0.588 nan 8.360 nan 0.000 0.507 164 T N -0.191 114.373 114.554 0.017 0.000 3.040 164 T HA 0.172 4.524 4.350 0.004 0.000 0.252 164 T C 0.071 174.770 174.700 -0.000 0.000 1.064 164 T CA 0.179 62.284 62.100 0.008 0.000 1.110 164 T CB 0.619 69.490 68.868 0.006 0.000 0.921 164 T HN -0.043 nan 8.240 nan 0.000 0.480 165 V N 1.196 121.110 119.914 0.001 0.000 2.760 165 V HA 0.847 4.969 4.120 0.004 0.000 0.309 165 V C -0.781 175.323 176.094 0.017 0.000 1.077 165 V CA -1.086 61.180 62.300 -0.057 0.000 0.910 165 V CB 1.679 33.366 31.823 -0.227 0.000 1.008 165 V HN 0.354 nan 8.190 nan 0.000 0.424 166 A N 3.905 126.748 122.820 0.038 0.000 2.479 166 A HA 1.009 5.331 4.320 0.004 0.000 0.296 166 A C -1.846 175.865 177.584 0.211 0.000 1.121 166 A CA -0.668 51.467 52.037 0.162 0.000 0.743 166 A CB 1.968 21.029 19.000 0.101 0.000 1.323 166 A HN 0.875 nan 8.150 nan 0.000 0.415 167 L N 0.396 121.821 121.223 0.337 0.000 2.406 167 L HA 0.665 5.007 4.340 0.004 0.000 0.272 167 L C -0.619 176.427 176.870 0.293 0.000 0.980 167 L CA -0.119 54.924 54.840 0.338 0.000 0.831 167 L CB 1.621 43.959 42.059 0.465 0.000 1.253 167 L HN 0.747 nan 8.230 nan 0.000 0.406 168 R N 3.828 124.498 120.500 0.283 0.000 2.393 168 R HA 0.777 5.119 4.340 0.004 0.000 0.315 168 R C -1.255 175.237 176.300 0.319 0.000 0.952 168 R CA -0.749 55.516 56.100 0.275 0.000 0.842 168 R CB 2.184 32.622 30.300 0.230 0.000 1.163 168 R HN 0.510 nan 8.270 nan 0.000 0.450 169 V N 1.673 121.738 119.914 0.252 0.000 2.531 169 V HA 0.617 4.739 4.120 0.004 0.000 0.301 169 V C -1.149 175.073 176.094 0.213 0.000 1.034 169 V CA -0.651 61.779 62.300 0.217 0.000 0.865 169 V CB 1.879 33.801 31.823 0.166 0.000 0.995 169 V HN 0.667 nan 8.190 nan 0.000 0.424 170 N N 3.557 122.385 118.700 0.213 0.000 2.265 170 N HA 0.423 5.165 4.740 0.004 0.000 0.300 170 N C -1.667 173.972 175.510 0.216 0.000 1.148 170 N CA -0.358 52.817 53.050 0.209 0.000 0.772 170 N CB 2.225 40.831 38.487 0.199 0.000 1.434 170 N HN 0.938 nan 8.380 nan 0.000 0.481 171 Y N 1.674 122.027 120.300 0.089 0.000 2.350 171 Y HA 0.314 4.866 4.550 0.003 0.000 0.340 171 Y C -1.050 174.881 175.900 0.053 0.000 1.006 171 Y CA -0.594 57.548 58.100 0.070 0.000 1.166 171 Y CB 0.217 38.709 38.460 0.054 0.000 1.168 171 Y HN 0.476 nan 8.280 nan 0.000 0.502 172 Y N 7.775 127.752 120.300 -0.538 0.000 2.331 172 Y HA 0.597 5.149 4.550 0.003 0.000 0.338 172 Y C -1.919 173.551 175.900 -0.718 0.000 0.992 172 Y CA -1.098 56.698 58.100 -0.507 0.000 1.121 172 Y CB 1.122 39.427 38.460 -0.257 0.000 1.184 172 Y HN 0.708 nan 8.280 nan 0.000 0.469 173 L N 6.126 126.656 121.223 -1.155 0.000 2.408 173 L HA 0.561 4.904 4.340 0.004 0.000 0.268 173 L C -1.577 174.871 176.870 -0.703 0.000 0.986 173 L CA -0.469 53.920 54.840 -0.750 0.000 0.820 173 L CB 2.133 43.976 42.059 -0.360 0.000 1.303 173 L HN 0.756 nan 8.230 nan 0.000 0.411 174 E N 4.643 124.635 120.200 -0.346 0.000 2.373 174 E HA 0.363 4.715 4.350 0.004 0.000 0.251 174 E C -1.253 175.311 176.600 -0.061 0.000 0.923 174 E CA -0.625 55.733 56.400 -0.070 0.000 0.798 174 E CB 1.002 30.830 29.700 0.213 0.000 1.303 174 E HN 0.545 nan 8.360 nan 0.000 0.412 175 R N 2.423 122.839 120.500 -0.139 0.000 2.246 175 R HA 0.347 4.689 4.340 0.004 0.000 0.332 175 R C -0.165 175.922 176.300 -0.355 0.000 0.974 175 R CA -0.488 55.429 56.100 -0.305 0.000 0.837 175 R CB 1.706 31.949 30.300 -0.095 0.000 1.145 175 R HN 0.517 nan 8.270 nan 0.000 0.467 176 G N 3.920 112.038 108.800 -1.136 0.000 2.339 176 G HA2 0.477 4.439 3.960 0.004 0.000 0.287 176 G HA3 0.477 4.439 3.960 0.004 0.000 0.287 176 G C -0.593 174.209 174.900 -0.162 0.000 1.163 176 G CA -0.178 44.500 45.100 -0.704 0.000 0.872 176 G HN 0.480 nan 8.290 nan 0.000 0.464 177 F N -0.593 119.265 119.950 -0.152 0.000 2.668 177 F HA 0.565 5.094 4.527 0.003 0.000 0.309 177 F C -0.992 174.825 175.800 0.028 0.000 1.117 177 F CA -2.177 55.804 58.000 -0.031 0.000 0.951 177 F CB 1.045 40.042 39.000 -0.005 0.000 1.323 177 F HN 0.329 nan 8.300 nan 0.000 0.451 178 N N 2.022 120.792 118.700 0.116 0.000 2.426 178 N HA 0.381 5.123 4.740 0.004 0.000 0.275 178 N C 0.559 176.133 175.510 0.106 0.000 1.019 178 N CA -0.702 52.370 53.050 0.037 0.000 0.941 178 N CB 1.458 39.990 38.487 0.075 0.000 1.123 178 N HN 0.610 nan 8.380 nan 0.000 0.486 179 M N -0.087 119.529 119.600 0.027 0.000 2.447 179 M HA -0.008 4.474 4.480 0.004 0.000 0.264 179 M C 0.120 176.467 176.300 0.079 0.000 1.095 179 M CA 0.895 56.249 55.300 0.091 0.000 1.125 179 M CB -0.018 32.612 32.600 0.049 0.000 1.389 179 M HN 0.532 nan 8.290 nan 0.000 0.459 180 D N 3.113 123.547 120.400 0.058 0.000 2.500 180 D HA 0.048 4.690 4.640 0.004 0.000 0.219 180 D C -0.752 175.580 176.300 0.055 0.000 1.137 180 D CA -0.173 53.858 54.000 0.051 0.000 0.946 180 D CB 0.454 41.279 40.800 0.041 0.000 1.022 180 D HN 0.250 nan 8.370 nan 0.000 0.518 181 D N 1.181 121.616 120.400 0.059 0.000 2.458 181 D HA -0.095 4.547 4.640 0.004 0.000 0.243 181 D C -0.409 175.914 176.300 0.040 0.000 1.146 181 D CA -0.044 53.987 54.000 0.051 0.000 0.877 181 D CB 1.140 41.969 40.800 0.049 0.000 1.176 181 D HN -0.031 nan 8.370 nan 0.000 0.461 182 S N 1.963 117.684 115.700 0.035 0.000 2.415 182 S HA 0.381 4.853 4.470 0.004 0.000 0.313 182 S C -0.425 174.198 174.600 0.038 0.000 1.067 182 S CA -0.767 57.455 58.200 0.038 0.000 1.099 182 S CB -0.004 63.215 63.200 0.031 0.000 0.991 182 S HN 0.434 nan 8.310 nan 0.000 0.491 183 R N 2.818 123.346 120.500 0.047 0.000 2.795 183 R HA 0.526 4.868 4.340 0.004 0.000 0.275 183 R C 0.123 176.462 176.300 0.065 0.000 0.981 183 R CA -0.657 55.471 56.100 0.047 0.000 0.917 183 R CB 1.021 31.344 30.300 0.039 0.000 1.202 183 R HN 0.622 nan 8.270 nan 0.000 0.469 184 N N 0.767 119.509 118.700 0.070 0.000 2.082 184 N HA 0.080 4.822 4.740 0.004 0.000 0.228 184 N C -0.136 175.451 175.510 0.129 0.000 1.341 184 N CA -0.017 53.092 53.050 0.097 0.000 0.873 184 N CB 0.642 39.178 38.487 0.080 0.000 1.137 184 N HN 0.504 nan 8.380 nan 0.000 0.505 185 N N 0.475 119.233 118.700 0.096 0.000 2.006 185 N HA -0.096 4.646 4.740 0.004 0.000 0.196 185 N C 1.157 176.780 175.510 0.187 0.000 1.057 185 N CA 1.427 54.529 53.050 0.087 0.000 0.853 185 N CB -0.137 38.350 38.487 -0.000 0.000 1.051 185 N HN 0.064 nan 8.380 nan 0.000 0.423 186 G N 1.141 110.044 108.800 0.172 0.000 4.291 186 G HA2 0.157 4.119 3.960 0.004 0.000 0.304 186 G HA3 0.157 4.119 3.960 0.004 0.000 0.304 186 G C -0.502 174.774 174.900 0.627 0.000 1.264 186 G CA -0.269 45.035 45.100 0.340 0.000 1.039 186 G HN 0.217 nan 8.290 nan 0.000 0.578 187 E N 0.495 120.993 120.200 0.498 0.000 2.338 187 E HA 0.524 4.876 4.350 0.004 0.000 0.272 187 E C -0.579 176.186 176.600 0.275 0.000 1.029 187 E CA -0.240 56.352 56.400 0.319 0.000 0.872 187 E CB 1.061 30.970 29.700 0.347 0.000 1.015 187 E HN 0.418 nan 8.360 nan 0.000 0.417 188 F N -0.522 119.293 119.950 -0.225 0.000 2.770 188 F HA 0.542 5.071 4.527 0.003 0.000 0.313 188 F C -1.350 173.838 175.800 -1.020 0.000 1.154 188 F CA -1.032 56.481 58.000 -0.812 0.000 0.923 188 F CB 1.228 39.858 39.000 -0.616 0.000 1.301 188 F HN 0.251 nan 8.300 nan 0.000 0.449 189 S N 0.962 116.002 115.700 -1.100 0.000 2.572 189 S HA 0.779 5.251 4.470 0.004 0.000 0.274 189 S C -1.723 172.637 174.600 -0.400 0.000 1.150 189 S CA -0.197 57.562 58.200 -0.735 0.000 0.944 189 S CB 1.938 64.606 63.200 -0.888 0.000 1.071 189 S HN 0.995 nan 8.310 nan 0.000 0.479 190 T N 4.101 118.580 114.554 -0.126 0.000 2.861 190 T HA 0.592 4.944 4.350 0.004 0.000 0.287 190 T C -1.280 173.386 174.700 -0.058 0.000 1.003 190 T CA -0.511 61.548 62.100 -0.067 0.000 0.977 190 T CB 1.661 70.550 68.868 0.035 0.000 0.996 190 T HN 0.713 nan 8.240 nan 0.000 0.448 191 Q N 1.890 121.662 119.800 -0.047 0.000 2.305 191 Q HA 0.527 4.869 4.340 0.004 0.000 0.271 191 Q C -1.130 174.847 176.000 -0.037 0.000 1.046 191 Q CA -0.762 54.997 55.803 -0.074 0.000 0.798 191 Q CB 2.810 31.546 28.738 -0.004 0.000 1.286 191 Q HN 0.606 nan 8.270 nan 0.000 0.435 192 E N 1.495 121.660 120.200 -0.058 0.000 2.429 192 E HA 0.506 4.858 4.350 0.004 0.000 0.276 192 E C -1.000 175.594 176.600 -0.011 0.000 0.953 192 E CA -0.879 55.504 56.400 -0.029 0.000 0.787 192 E CB 2.140 31.808 29.700 -0.054 0.000 1.307 192 E HN 0.318 nan 8.360 nan 0.000 0.458 193 I N 1.853 122.436 120.570 0.022 0.000 2.359 193 I HA 0.361 4.533 4.170 0.004 0.000 0.294 193 I C -0.259 175.862 176.117 0.007 0.000 0.987 193 I CA -0.401 60.934 61.300 0.060 0.000 1.225 193 I CB 1.177 39.228 38.000 0.084 0.000 1.366 193 I HN 0.396 nan 8.210 nan 0.000 0.466 194 R N 4.338 124.850 120.500 0.020 0.000 2.534 194 R HA 0.808 5.150 4.340 0.004 0.000 0.301 194 R C -0.888 175.356 176.300 -0.094 0.000 0.961 194 R CA -0.736 55.311 56.100 -0.089 0.000 0.871 194 R CB 2.434 32.684 30.300 -0.083 0.000 1.170 194 R HN 0.719 nan 8.270 nan 0.000 0.446 195 A N 2.975 125.647 122.820 -0.245 0.000 2.393 195 A HA 0.736 5.058 4.320 0.004 0.000 0.306 195 A C -1.623 175.842 177.584 -0.198 0.000 1.050 195 A CA -0.602 51.385 52.037 -0.084 0.000 0.724 195 A CB 0.944 19.960 19.000 0.026 0.000 1.248 195 A HN 0.652 nan 8.150 nan 0.000 0.424 196 Y N 0.353 120.747 120.300 0.156 0.000 2.524 196 Y HA 0.623 5.175 4.550 0.003 0.000 0.347 196 Y C -0.525 175.461 175.900 0.142 0.000 1.005 196 Y CA -0.938 57.264 58.100 0.171 0.000 1.025 196 Y CB 2.274 40.801 38.460 0.112 0.000 1.275 196 Y HN 0.538 nan 8.280 nan 0.000 0.460 197 L N 5.216 126.623 121.223 0.308 0.000 2.445 197 L HA 0.575 4.918 4.340 0.004 0.000 0.252 197 L C -2.764 174.209 176.870 0.171 0.000 1.105 197 L CA -2.039 52.915 54.840 0.191 0.000 0.943 197 L CB 0.867 42.998 42.059 0.121 0.000 1.277 197 L HN 0.264 nan 8.230 nan 0.000 0.465 198 P HA 0.075 nan 4.420 nan 0.000 0.264 198 P C -0.752 176.595 177.300 0.079 0.000 1.236 198 P CA 0.499 63.669 63.100 0.115 0.000 0.811 198 P CB 0.136 31.870 31.700 0.056 0.000 0.840 199 L N 3.173 124.450 121.223 0.090 0.000 2.312 199 L HA 0.437 4.779 4.340 0.004 0.000 0.281 199 L C 0.983 177.885 176.870 0.054 0.000 1.070 199 L CA 0.081 54.954 54.840 0.055 0.000 0.805 199 L CB 1.023 43.117 42.059 0.059 0.000 1.174 199 L HN 0.193 nan 8.230 nan 0.000 0.434 200 T N 4.374 118.945 114.554 0.028 0.000 3.209 200 T HA 0.423 4.775 4.350 0.004 0.000 0.366 200 T C -0.303 174.401 174.700 0.006 0.000 1.293 200 T CA -0.267 61.842 62.100 0.015 0.000 1.417 200 T CB -0.021 68.851 68.868 0.006 0.000 1.013 200 T HN 0.312 nan 8.240 nan 0.000 0.572 201 L N 3.594 124.825 121.223 0.014 0.000 2.589 201 L HA 0.486 4.828 4.340 0.004 0.000 0.244 201 L C 1.448 178.327 176.870 0.016 0.000 1.159 201 L CA -0.149 54.692 54.840 0.002 0.000 1.074 201 L CB 0.091 42.136 42.059 -0.022 0.000 1.391 201 L HN 0.831 nan 8.230 nan 0.000 0.423 202 G N 1.864 110.663 108.800 -0.002 0.000 3.274 202 G HA2 -0.419 3.543 3.960 0.004 0.000 0.313 202 G HA3 -0.419 3.543 3.960 0.004 0.000 0.313 202 G C 0.770 175.634 174.900 -0.060 0.000 1.295 202 G CA 0.940 46.033 45.100 -0.012 0.000 1.004 202 G HN 0.584 nan 8.290 nan 0.000 0.614 203 N N 0.199 118.855 118.700 -0.073 0.000 2.348 203 N HA 0.228 4.971 4.740 0.004 0.000 0.183 203 N C 0.414 175.647 175.510 -0.461 0.000 1.094 203 N CA 0.119 52.936 53.050 -0.389 0.000 0.885 203 N CB 0.312 38.338 38.487 -0.769 0.000 1.065 203 N HN 0.620 nan 8.380 nan 0.000 0.472 204 H N 0.129 119.039 119.070 -0.267 0.000 2.757 204 H HA 0.376 4.934 4.556 0.004 0.000 0.370 204 H C -0.357 174.846 175.328 -0.208 0.000 1.172 204 H CA 0.149 56.076 56.048 -0.202 0.000 1.426 204 H CB 0.807 30.575 29.762 0.011 0.000 1.438 204 H HN -0.172 nan 8.280 nan 0.000 0.612 205 S N 0.675 116.279 115.700 -0.159 0.000 2.653 205 S HA 0.377 4.849 4.470 0.004 0.000 0.268 205 S C -1.164 173.411 174.600 -0.042 0.000 1.153 205 S CA -0.830 57.337 58.200 -0.055 0.000 1.036 205 S CB 0.717 63.914 63.200 -0.005 0.000 1.103 205 S HN 0.630 nan 8.310 nan 0.000 0.466 206 V N 1.330 121.306 119.914 0.103 0.000 2.680 206 V HA 0.969 5.091 4.120 0.004 0.000 0.309 206 V C -0.762 175.485 176.094 0.255 0.000 1.052 206 V CA -0.304 62.109 62.300 0.187 0.000 0.908 206 V CB 2.079 34.029 31.823 0.211 0.000 1.001 206 V HN 0.673 nan 8.190 nan 0.000 0.431 207 T N 6.389 121.164 114.554 0.367 0.000 2.985 207 T HA 0.557 4.909 4.350 0.004 0.000 0.315 207 T C -2.958 172.020 174.700 0.462 0.000 1.001 207 T CA -0.762 61.572 62.100 0.390 0.000 1.016 207 T CB 1.685 70.803 68.868 0.417 0.000 0.993 207 T HN 0.728 nan 8.240 nan 0.000 0.454 208 P HA 0.609 nan 4.420 nan 0.000 0.279 208 P C -1.325 176.217 177.300 0.403 0.000 1.252 208 P CA -0.523 62.776 63.100 0.332 0.000 0.811 208 P CB 0.528 32.344 31.700 0.195 0.000 1.035 209 Y N -2.760 117.609 120.300 0.116 0.000 2.713 209 Y HA 0.815 5.368 4.550 0.003 0.000 0.335 209 Y C -1.409 174.451 175.900 -0.067 0.000 1.222 209 Y CA -0.945 57.131 58.100 -0.041 0.000 1.061 209 Y CB 0.588 38.994 38.460 -0.091 0.000 1.314 209 Y HN 0.480 nan 8.280 nan 0.000 0.453 210 T N 0.891 115.374 114.554 -0.119 0.000 2.885 210 T HA 0.604 4.956 4.350 0.004 0.000 0.322 210 T C -2.032 172.587 174.700 -0.135 0.000 1.387 210 T CA -0.981 61.026 62.100 -0.154 0.000 1.041 210 T CB 1.327 70.162 68.868 -0.054 0.000 1.287 210 T HN 0.817 nan 8.240 nan 0.000 0.491 211 R N 2.822 123.230 120.500 -0.153 0.000 2.439 211 R HA 0.632 4.974 4.340 0.004 0.000 0.310 211 R C -0.893 175.301 176.300 -0.176 0.000 0.955 211 R CA -0.677 55.323 56.100 -0.167 0.000 0.853 211 R CB 1.591 31.769 30.300 -0.202 0.000 1.171 211 R HN 0.474 nan 8.270 nan 0.000 0.449 212 I N 1.751 122.258 120.570 -0.105 0.000 2.362 212 I HA 0.264 4.436 4.170 0.004 0.000 0.289 212 I C 0.813 176.890 176.117 -0.068 0.000 0.994 212 I CA -0.481 60.778 61.300 -0.069 0.000 1.158 212 I CB 2.018 40.022 38.000 0.006 0.000 1.315 212 I HN 0.671 nan 8.210 nan 0.000 0.451 213 G N 5.798 114.543 108.800 -0.092 0.000 2.365 213 G HA2 0.318 4.280 3.960 0.004 0.000 0.249 213 G HA3 0.318 4.280 3.960 0.004 0.000 0.249 213 G C 0.587 175.481 174.900 -0.010 0.000 1.288 213 G CA -0.233 44.826 45.100 -0.069 0.000 0.887 213 G HN 0.604 nan 8.290 nan 0.000 0.524 214 L N 1.360 122.590 121.223 0.010 0.000 2.051 214 L HA 0.269 4.611 4.340 0.004 0.000 0.202 214 L C 0.812 177.709 176.870 0.045 0.000 1.097 214 L CA 0.890 55.758 54.840 0.046 0.000 0.762 214 L CB 0.031 42.142 42.059 0.086 0.000 0.913 214 L HN 0.475 nan 8.230 nan 0.000 0.447 215 D N -1.287 119.141 120.400 0.046 0.000 2.671 215 D HA 0.458 5.101 4.640 0.004 0.000 0.232 215 D C -1.188 175.127 176.300 0.025 0.000 1.114 215 D CA -0.511 53.525 54.000 0.060 0.000 0.858 215 D CB 1.514 42.379 40.800 0.107 0.000 1.544 215 D HN -0.071 nan 8.370 nan 0.000 0.471 216 R N 2.397 122.916 120.500 0.032 0.000 2.533 216 R HA 0.527 4.870 4.340 0.004 0.000 0.288 216 R C -1.038 175.299 176.300 0.062 0.000 1.039 216 R CA -0.983 55.090 56.100 -0.046 0.000 0.909 216 R CB 1.930 32.171 30.300 -0.098 0.000 1.195 216 R HN 0.507 nan 8.270 nan 0.000 0.438 217 W N 0.668 121.919 121.300 -0.083 0.000 3.031 217 W HA 0.772 5.433 4.660 0.003 0.000 0.337 217 W C -1.295 175.119 176.519 -0.175 0.000 1.187 217 W CA -1.027 56.240 57.345 -0.130 0.000 1.166 217 W CB 1.536 30.931 29.460 -0.108 0.000 1.437 217 W HN 0.488 nan 8.180 nan 0.000 0.551 218 S N -0.729 115.002 115.700 0.051 0.000 2.911 218 S HA 0.430 4.902 4.470 0.004 0.000 0.319 218 S C -0.287 174.220 174.600 -0.154 0.000 1.154 218 S CA -0.688 57.287 58.200 -0.375 0.000 0.857 218 S CB 1.640 64.367 63.200 -0.790 0.000 1.279 218 S HN 0.570 nan 8.310 nan 0.000 0.593 219 N N -0.690 117.678 118.700 -0.554 0.000 2.159 219 N HA 0.216 4.958 4.740 0.004 0.000 0.217 219 N C -0.069 175.489 175.510 0.079 0.000 1.223 219 N CA -0.127 52.880 53.050 -0.072 0.000 0.896 219 N CB 0.673 39.338 38.487 0.297 0.000 1.064 219 N HN 0.602 nan 8.380 nan 0.000 0.518 220 W N -0.038 121.323 121.300 0.102 0.000 4.485 220 W HA 0.314 4.976 4.660 0.003 0.000 0.171 220 W C 0.165 176.775 176.519 0.151 0.000 3.441 220 W CA -0.019 57.380 57.345 0.090 0.000 1.218 220 W CB -1.134 28.346 29.460 0.032 0.000 2.098 220 W HN -0.249 nan 8.180 nan 0.000 0.366 221 D N 0.011 120.669 120.400 0.429 0.000 2.398 221 D HA 0.065 4.707 4.640 0.004 0.000 0.250 221 D C -0.189 176.339 176.300 0.379 0.000 1.287 221 D CA 0.683 54.895 54.000 0.354 0.000 0.992 221 D CB -0.109 40.892 40.800 0.335 0.000 1.071 221 D HN 0.268 nan 8.370 nan 0.000 0.514 222 W N 1.867 123.245 121.300 0.130 0.000 5.465 222 W HA 0.104 4.766 4.660 0.003 0.000 0.160 222 W C -0.284 176.278 176.519 0.072 0.000 1.373 222 W CA -0.090 57.318 57.345 0.104 0.000 1.891 222 W CB 0.620 30.133 29.460 0.089 0.000 0.552 222 W HN 0.091 nan 8.180 nan 0.000 1.112 223 Q N 1.634 121.660 119.800 0.378 0.000 2.961 223 Q HA 0.214 4.556 4.340 0.004 0.000 0.223 223 Q C -2.017 174.091 176.000 0.180 0.000 0.859 223 Q CA 0.036 55.974 55.803 0.225 0.000 0.771 223 Q CB 1.430 30.322 28.738 0.256 0.000 1.389 223 Q HN 0.135 nan 8.270 nan 0.000 0.460 224 D N 1.690 122.176 120.400 0.143 0.000 2.323 224 D HA 0.268 4.910 4.640 0.004 0.000 0.242 224 D C -1.202 175.174 176.300 0.127 0.000 1.347 224 D CA -0.142 53.933 54.000 0.125 0.000 0.988 224 D CB 0.823 41.671 40.800 0.080 0.000 1.314 224 D HN 0.068 nan 8.370 nan 0.000 0.564 225 D N 2.662 123.160 120.400 0.163 0.000 2.340 225 D HA 0.362 5.004 4.640 0.004 0.000 0.240 225 D C 0.559 176.954 176.300 0.157 0.000 1.001 225 D CA -0.559 53.533 54.000 0.154 0.000 0.888 225 D CB 2.342 43.261 40.800 0.199 0.000 1.310 225 D HN 0.345 nan 8.370 nan 0.000 0.474 226 I N 0.263 120.907 120.570 0.124 0.000 3.378 226 I HA -0.019 4.153 4.170 0.004 0.000 0.284 226 I C 0.630 176.844 176.117 0.162 0.000 1.157 226 I CA 0.145 61.530 61.300 0.142 0.000 1.193 226 I CB 0.674 38.754 38.000 0.133 0.000 1.461 226 I HN 0.274 nan 8.210 nan 0.000 0.674 227 E N 3.747 124.067 120.200 0.200 0.000 2.145 227 E HA 0.495 4.847 4.350 0.004 0.000 0.262 227 E C -1.146 175.594 176.600 0.234 0.000 0.883 227 E CA -0.597 55.958 56.400 0.258 0.000 0.748 227 E CB 0.993 30.896 29.700 0.338 0.000 1.140 227 E HN 0.382 nan 8.360 nan 0.000 0.417 228 R N 1.923 122.500 120.500 0.129 0.000 2.765 228 R HA 0.096 4.438 4.340 0.004 0.000 0.277 228 R C -1.485 174.730 176.300 -0.142 0.000 1.028 228 R CA -0.643 55.505 56.100 0.080 0.000 0.860 228 R CB 0.693 31.101 30.300 0.179 0.000 1.270 228 R HN 0.625 nan 8.270 nan 0.000 0.484 229 E N 0.835 120.966 120.200 -0.115 0.000 1.701 229 E HA 0.004 4.357 4.350 0.004 0.000 0.353 229 E C -0.222 176.124 176.600 -0.423 0.000 0.620 229 E CA 1.697 57.974 56.400 -0.205 0.000 1.322 229 E CB -0.427 29.219 29.700 -0.089 0.000 0.440 229 E HN 0.665 nan 8.360 nan 0.000 0.397 230 G N 2.616 111.258 108.800 -0.263 0.000 2.717 230 G HA2 0.371 4.333 3.960 0.004 0.000 0.300 230 G HA3 0.371 4.333 3.960 0.004 0.000 0.300 230 G C -1.190 173.339 174.900 -0.617 0.000 1.424 230 G CA -0.601 44.346 45.100 -0.256 0.000 1.033 230 G HN 0.547 nan 8.290 nan 0.000 0.577 231 H N 1.105 119.806 119.070 -0.615 0.000 3.779 231 H HA -0.085 4.473 4.556 0.003 0.000 0.397 231 H C -1.805 173.098 175.328 -0.708 0.000 1.320 231 H CA 0.579 56.287 56.048 -0.566 0.000 1.518 231 H CB -0.957 28.632 29.762 -0.288 0.000 1.411 231 H HN 0.659 nan 8.280 nan 0.000 0.467 232 D N 3.524 123.300 120.400 -1.041 0.000 2.977 232 D HA 0.342 4.984 4.640 0.004 0.000 0.220 232 D C -0.467 175.170 176.300 -1.105 0.000 1.267 232 D CA -0.209 53.302 54.000 -0.815 0.000 0.884 232 D CB 1.761 42.292 40.800 -0.449 0.000 1.667 232 D HN 0.080 nan 8.370 nan 0.000 0.536 233 F N 0.659 120.354 119.950 -0.425 0.000 2.576 233 F HA 0.284 4.813 4.527 0.003 0.000 0.313 233 F C 0.718 176.193 175.800 -0.542 0.000 1.078 233 F CA -1.139 56.555 58.000 -0.510 0.000 0.921 233 F CB 1.422 40.037 39.000 -0.642 0.000 1.232 233 F HN -0.006 nan 8.300 nan 0.000 0.459 234 N N 2.749 121.165 118.700 -0.473 0.000 2.411 234 N HA 0.143 4.885 4.740 0.004 0.000 0.265 234 N C -0.718 174.151 175.510 -1.068 0.000 1.266 234 N CA 0.175 52.720 53.050 -0.843 0.000 0.889 234 N CB 0.210 37.893 38.487 -1.339 0.000 1.069 234 N HN 0.606 nan 8.380 nan 0.000 0.476 235 R N -0.681 119.403 120.500 -0.692 0.000 2.707 235 R HA 0.729 5.071 4.340 0.004 0.000 0.272 235 R C -1.309 174.882 176.300 -0.182 0.000 1.011 235 R CA -1.105 54.744 56.100 -0.419 0.000 0.893 235 R CB 0.810 30.961 30.300 -0.249 0.000 1.233 235 R HN 0.113 nan 8.270 nan 0.000 0.464 236 V N -1.050 118.900 119.914 0.059 0.000 2.555 236 V HA 0.998 5.120 4.120 0.004 0.000 0.302 236 V C -0.025 175.964 176.094 -0.175 0.000 1.038 236 V CA -0.121 62.172 62.300 -0.012 0.000 0.887 236 V CB 1.248 33.209 31.823 0.230 0.000 0.991 236 V HN 1.066 nan 8.190 nan 0.000 0.434 237 G N 2.484 110.936 108.800 -0.579 0.000 2.684 237 G HA2 0.686 4.648 3.960 0.004 0.000 0.290 237 G HA3 0.686 4.648 3.960 0.004 0.000 0.290 237 G C -2.228 172.608 174.900 -0.107 0.000 1.425 237 G CA -0.843 44.023 45.100 -0.390 0.000 0.822 237 G HN 1.031 nan 8.290 nan 0.000 0.482 238 L N 0.229 121.654 121.223 0.336 0.000 2.410 238 L HA 0.852 5.194 4.340 0.004 0.000 0.270 238 L C -1.704 175.508 176.870 0.569 0.000 0.983 238 L CA -1.156 53.951 54.840 0.445 0.000 0.822 238 L CB 1.829 44.066 42.059 0.298 0.000 1.285 238 L HN 0.548 nan 8.230 nan 0.000 0.409 239 F N 5.162 125.363 119.950 0.418 0.000 2.482 239 F HA 0.549 5.078 4.527 0.004 0.000 0.331 239 F C -1.650 174.334 175.800 0.307 0.000 1.115 239 F CA -0.553 57.649 58.000 0.336 0.000 0.955 239 F CB 1.203 40.352 39.000 0.248 0.000 1.136 239 F HN 0.545 nan 8.300 nan 0.000 0.452 240 Y N 4.151 123.953 120.300 -0.829 0.000 2.487 240 Y HA 0.780 5.332 4.550 0.003 0.000 0.337 240 Y C -0.472 174.773 175.900 -1.091 0.000 1.076 240 Y CA -0.690 56.996 58.100 -0.690 0.000 1.115 240 Y CB 2.112 40.416 38.460 -0.259 0.000 1.235 240 Y HN 0.854 nan 8.280 nan 0.000 0.468 241 G N 3.375 111.454 108.800 -1.201 0.000 2.766 241 G HA2 0.407 4.369 3.960 0.004 0.000 0.297 241 G HA3 0.407 4.369 3.960 0.004 0.000 0.297 241 G C -2.803 171.728 174.900 -0.615 0.000 1.431 241 G CA -0.599 44.115 45.100 -0.644 0.000 1.042 241 G HN 0.599 nan 8.290 nan 0.000 0.542 242 Y N 1.751 121.765 120.300 -0.476 0.000 2.386 242 Y HA 0.564 5.116 4.550 0.003 0.000 0.334 242 Y C -1.447 174.209 175.900 -0.406 0.000 1.002 242 Y CA -0.880 56.900 58.100 -0.533 0.000 1.068 242 Y CB 2.490 40.604 38.460 -0.577 0.000 1.203 242 Y HN 0.508 nan 8.280 nan 0.000 0.443 243 D N 5.102 125.059 120.400 -0.739 0.000 2.425 243 D HA 0.184 4.826 4.640 0.004 0.000 0.240 243 D C -0.218 175.765 176.300 -0.528 0.000 1.080 243 D CA -0.295 53.469 54.000 -0.392 0.000 0.836 243 D CB 0.783 41.450 40.800 -0.223 0.000 1.125 243 D HN 0.528 nan 8.370 nan 0.000 0.525 244 F N 2.071 121.989 119.950 -0.054 0.000 2.367 244 F HA -0.036 4.494 4.527 0.003 0.000 0.298 244 F C 2.046 177.850 175.800 0.006 0.000 1.094 244 F CA 0.108 58.128 58.000 0.033 0.000 1.409 244 F CB 0.104 39.197 39.000 0.155 0.000 1.064 244 F HN 0.374 nan 8.300 nan 0.000 0.528 245 Q N 0.095 119.998 119.800 0.172 0.000 2.342 245 Q HA -0.265 4.077 4.340 0.004 0.000 0.196 245 Q C 1.034 177.114 176.000 0.133 0.000 0.629 245 Q CA 1.064 56.928 55.803 0.103 0.000 1.365 245 Q CB -2.248 26.520 28.738 0.050 0.000 1.406 245 Q HN 0.373 nan 8.270 nan 0.000 0.840 246 N N -0.311 118.508 118.700 0.198 0.000 2.139 246 N HA -0.225 4.518 4.740 0.004 0.000 0.199 246 N C 1.497 177.097 175.510 0.151 0.000 1.003 246 N CA 3.009 56.177 53.050 0.198 0.000 0.892 246 N CB -0.472 38.153 38.487 0.229 0.000 1.039 246 N HN 0.835 nan 8.380 nan 0.000 0.461 247 G N -0.902 107.957 108.800 0.099 0.000 2.218 247 G HA2 -0.227 3.735 3.960 0.004 0.000 0.216 247 G HA3 -0.227 3.735 3.960 0.004 0.000 0.216 247 G C -0.216 174.704 174.900 0.034 0.000 0.994 247 G CA 0.107 45.156 45.100 -0.086 0.000 0.637 247 G HN 0.332 nan 8.290 nan 0.000 0.505 248 L N 3.082 124.479 121.223 0.290 0.000 2.283 248 L HA 0.774 5.116 4.340 0.004 0.000 0.287 248 L C 0.144 177.294 176.870 0.466 0.000 1.073 248 L CA -0.194 54.876 54.840 0.383 0.000 0.822 248 L CB 1.189 43.394 42.059 0.242 0.000 1.186 248 L HN 0.102 nan 8.230 nan 0.000 0.436 249 S N 3.603 119.517 115.700 0.357 0.000 2.578 249 S HA 0.834 5.306 4.470 0.004 0.000 0.301 249 S C -0.554 174.256 174.600 0.351 0.000 1.091 249 S CA -0.492 57.913 58.200 0.342 0.000 1.032 249 S CB 1.961 65.278 63.200 0.195 0.000 1.064 249 S HN 0.600 nan 8.310 nan 0.000 0.508 250 V N -0.249 119.875 119.914 0.349 0.000 3.155 250 V HA 1.050 5.172 4.120 0.004 0.000 0.313 250 V C -0.525 175.698 176.094 0.216 0.000 1.162 250 V CA -0.827 61.646 62.300 0.289 0.000 1.048 250 V CB 1.625 33.637 31.823 0.315 0.000 1.092 250 V HN 1.017 nan 8.190 nan 0.000 0.447 251 S N 1.000 116.828 115.700 0.214 0.000 2.547 251 S HA 0.873 5.345 4.470 0.004 0.000 0.270 251 S C -1.675 173.029 174.600 0.174 0.000 1.150 251 S CA -0.741 57.556 58.200 0.162 0.000 0.850 251 S CB 1.599 65.005 63.200 0.345 0.000 1.118 251 S HN 1.042 nan 8.310 nan 0.000 0.461 252 L N 1.195 122.482 121.223 0.107 0.000 2.422 252 L HA 0.775 5.117 4.340 0.004 0.000 0.264 252 L C -0.514 176.465 176.870 0.182 0.000 0.984 252 L CA -0.206 54.718 54.840 0.139 0.000 0.819 252 L CB 1.956 44.075 42.059 0.101 0.000 1.330 252 L HN 1.010 nan 8.230 nan 0.000 0.410 253 E N 1.390 121.741 120.200 0.252 0.000 2.308 253 E HA 0.540 4.893 4.350 0.004 0.000 0.275 253 E C -2.141 174.647 176.600 0.312 0.000 0.890 253 E CA -0.645 55.991 56.400 0.393 0.000 0.754 253 E CB 2.228 32.271 29.700 0.572 0.000 1.207 253 E HN 0.483 nan 8.360 nan 0.000 0.426 254 Y N 2.405 122.861 120.300 0.261 0.000 2.534 254 Y HA 0.757 5.310 4.550 0.004 0.000 0.345 254 Y C -1.895 174.203 175.900 0.330 0.000 1.031 254 Y CA -0.463 57.768 58.100 0.218 0.000 1.022 254 Y CB 2.117 40.659 38.460 0.137 0.000 1.292 254 Y HN 0.609 nan 8.280 nan 0.000 0.459 255 A N 5.552 128.171 122.820 -0.335 0.000 2.488 255 A HA 0.608 4.930 4.320 0.004 0.000 0.295 255 A C -2.429 175.063 177.584 -0.154 0.000 1.045 255 A CA -0.528 51.473 52.037 -0.059 0.000 0.703 255 A CB 0.691 19.793 19.000 0.170 0.000 1.271 255 A HN 0.778 nan 8.150 nan 0.000 0.400 256 F N 1.890 121.821 119.950 -0.033 0.000 2.443 256 F HA 0.684 5.214 4.527 0.004 0.000 0.335 256 F C 0.038 175.928 175.800 0.151 0.000 1.104 256 F CA -0.160 57.898 58.000 0.096 0.000 1.013 256 F CB 1.365 40.534 39.000 0.283 0.000 1.136 256 F HN 0.665 nan 8.300 nan 0.000 0.470 257 E N 5.122 124.934 120.200 -0.648 0.000 2.288 257 E HA 0.450 4.803 4.350 0.004 0.000 0.268 257 E C -1.783 174.471 176.600 -0.576 0.000 0.885 257 E CA -0.900 55.191 56.400 -0.514 0.000 0.767 257 E CB 2.152 31.631 29.700 -0.368 0.000 1.220 257 E HN 0.684 nan 8.360 nan 0.000 0.427 258 W N 0.500 121.548 121.300 -0.421 0.000 3.032 258 W HA 0.572 5.234 4.660 0.004 0.000 0.341 258 W C -1.324 175.103 176.519 -0.153 0.000 1.202 258 W CA -1.059 56.115 57.345 -0.285 0.000 1.132 258 W CB 1.214 30.603 29.460 -0.118 0.000 1.465 258 W HN 0.452 nan 8.180 nan 0.000 0.576 259 Q N 2.237 122.080 119.800 0.072 0.000 2.294 259 Q HA 0.189 4.532 4.340 0.004 0.000 0.264 259 Q C -1.149 174.874 176.000 0.039 0.000 0.992 259 Q CA -0.632 55.160 55.803 -0.018 0.000 0.747 259 Q CB 1.657 30.331 28.738 -0.105 0.000 1.262 259 Q HN 0.522 nan 8.270 nan 0.000 0.452 260 D N 2.170 122.652 120.400 0.137 0.000 2.423 260 D HA 0.117 4.759 4.640 0.004 0.000 0.238 260 D C -0.959 175.360 176.300 0.032 0.000 1.142 260 D CA 0.994 55.081 54.000 0.145 0.000 0.884 260 D CB 0.574 41.484 40.800 0.183 0.000 1.199 260 D HN 0.615 nan 8.370 nan 0.000 0.438 261 H N 0.071 119.238 119.070 0.162 0.000 2.942 261 H HA 0.311 4.870 4.556 0.003 0.000 0.316 261 H C -0.665 174.750 175.328 0.146 0.000 1.323 261 H CA -0.908 55.244 56.048 0.174 0.000 1.144 261 H CB 1.681 31.516 29.762 0.122 0.000 1.866 261 H HN 0.363 nan 8.280 nan 0.000 0.545 262 D N 0.055 120.669 120.400 0.358 0.000 2.571 262 D HA 0.077 4.719 4.640 0.004 0.000 0.239 262 D C 0.285 176.666 176.300 0.135 0.000 1.267 262 D CA 0.121 54.247 54.000 0.211 0.000 0.823 262 D CB 0.753 41.679 40.800 0.211 0.000 1.056 262 D HN 0.496 nan 8.370 nan 0.000 0.494 263 E N 0.606 120.849 120.200 0.072 0.000 2.546 263 E HA 0.145 4.498 4.350 0.004 0.000 0.307 263 E C 1.642 178.249 176.600 0.012 0.000 0.688 263 E CA 0.493 56.883 56.400 -0.016 0.000 1.855 263 E CB 0.038 29.646 29.700 -0.153 0.000 1.494 263 E HN 0.160 nan 8.360 nan 0.000 0.550 264 G N -0.651 108.148 108.800 -0.002 0.000 2.743 264 G HA2 -0.026 3.936 3.960 0.004 0.000 0.206 264 G HA3 -0.026 3.936 3.960 0.004 0.000 0.206 264 G C 0.624 175.541 174.900 0.028 0.000 1.115 264 G CA 0.271 45.379 45.100 0.013 0.000 0.782 264 G HN 0.243 nan 8.290 nan 0.000 0.524 265 D N -1.220 119.200 120.400 0.033 0.000 3.269 265 D HA 0.311 4.953 4.640 0.004 0.000 0.119 265 D C -0.934 175.432 176.300 0.109 0.000 1.465 265 D CA 0.211 54.248 54.000 0.061 0.000 1.424 265 D CB 0.818 41.643 40.800 0.041 0.000 2.075 265 D HN -0.008 nan 8.370 nan 0.000 0.311 266 S N 0.206 115.966 115.700 0.101 0.000 2.542 266 S HA 0.354 4.827 4.470 0.004 0.000 0.276 266 S C -1.956 172.705 174.600 0.101 0.000 1.148 266 S CA -0.807 57.490 58.200 0.162 0.000 0.886 266 S CB 2.044 65.339 63.200 0.158 0.000 1.109 266 S HN 0.216 nan 8.310 nan 0.000 0.458 267 D N 2.416 122.888 120.400 0.121 0.000 2.308 267 D HA 0.389 5.031 4.640 0.004 0.000 0.251 267 D C -0.384 175.850 176.300 -0.110 0.000 1.127 267 D CA 0.067 54.039 54.000 -0.047 0.000 0.876 267 D CB 0.785 41.580 40.800 -0.008 0.000 1.176 267 D HN 0.305 nan 8.370 nan 0.000 0.446 268 K N 1.904 122.112 120.400 -0.320 0.000 2.443 268 K HA 0.501 4.823 4.320 0.004 0.000 0.252 268 K C -0.860 175.333 176.600 -0.678 0.000 0.933 268 K CA -0.652 55.436 56.287 -0.331 0.000 0.792 268 K CB 1.811 34.288 32.500 -0.038 0.000 1.185 268 K HN 0.240 nan 8.250 nan 0.000 0.425 269 F N 1.264 120.780 119.950 -0.723 0.000 2.561 269 F HA 0.403 4.932 4.527 0.003 0.000 0.321 269 F C 0.403 175.783 175.800 -0.699 0.000 1.065 269 F CA -0.995 56.659 58.000 -0.577 0.000 0.934 269 F CB 1.656 40.377 39.000 -0.464 0.000 1.215 269 F HN 0.341 nan 8.300 nan 0.000 0.471 270 H N 1.263 120.420 119.070 0.145 0.000 2.495 270 H HA 0.236 4.794 4.556 0.004 0.000 0.348 270 H C -1.678 173.726 175.328 0.127 0.000 1.113 270 H CA -0.722 55.389 56.048 0.106 0.000 1.195 270 H CB 2.318 32.180 29.762 0.166 0.000 1.521 270 H HN 0.732 nan 8.280 nan 0.000 0.509 271 Y N 1.551 121.828 120.300 -0.039 0.000 2.364 271 Y HA 0.576 5.128 4.550 0.004 0.000 0.340 271 Y C -1.290 174.591 175.900 -0.031 0.000 0.975 271 Y CA -0.717 57.375 58.100 -0.014 0.000 1.089 271 Y CB 1.146 39.603 38.460 -0.005 0.000 1.192 271 Y HN 0.755 nan 8.280 nan 0.000 0.454 272 A N 3.445 125.962 122.820 -0.505 0.000 2.413 272 A HA 0.899 5.221 4.320 0.004 0.000 0.307 272 A C -0.677 176.505 177.584 -0.669 0.000 1.087 272 A CA -0.438 51.352 52.037 -0.412 0.000 0.750 272 A CB 1.486 20.454 19.000 -0.053 0.000 1.296 272 A HN 1.289 nan 8.150 nan 0.000 0.423 273 G N 0.337 108.920 108.800 -0.362 0.000 2.029 273 G HA2 0.542 4.504 3.960 0.004 0.000 0.293 273 G HA3 0.542 4.504 3.960 0.004 0.000 0.293 273 G C -1.301 173.635 174.900 0.060 0.000 1.362 273 G CA -0.243 44.743 45.100 -0.189 0.000 1.226 273 G HN 0.928 nan 8.290 nan 0.000 0.599 274 V N 1.257 121.238 119.914 0.113 0.000 2.532 274 V HA 0.924 5.046 4.120 0.004 0.000 0.295 274 V C 0.904 177.125 176.094 0.211 0.000 1.041 274 V CA 0.098 62.499 62.300 0.169 0.000 0.926 274 V CB 1.551 33.471 31.823 0.162 0.000 0.992 274 V HN 0.926 nan 8.190 nan 0.000 0.457 275 G N 2.265 111.202 108.800 0.229 0.000 2.605 275 G HA2 0.706 4.669 3.960 0.004 0.000 0.296 275 G HA3 0.706 4.669 3.960 0.004 0.000 0.296 275 G C -1.692 173.349 174.900 0.235 0.000 1.304 275 G CA -0.621 44.630 45.100 0.252 0.000 0.941 275 G HN 0.564 nan 8.290 nan 0.000 0.475 276 V N 1.266 121.319 119.914 0.232 0.000 2.709 276 V HA 0.539 4.661 4.120 0.004 0.000 0.308 276 V C -0.749 175.491 176.094 0.243 0.000 1.062 276 V CA -1.059 61.373 62.300 0.221 0.000 0.901 276 V CB 1.992 33.912 31.823 0.162 0.000 1.003 276 V HN 0.794 nan 8.190 nan 0.000 0.425 277 N N 2.553 121.416 118.700 0.272 0.000 2.240 277 N HA 0.453 5.195 4.740 0.004 0.000 0.302 277 N C -2.149 173.550 175.510 0.315 0.000 1.106 277 N CA -0.322 52.900 53.050 0.287 0.000 0.778 277 N CB 2.686 41.366 38.487 0.322 0.000 1.431 277 N HN 0.711 nan 8.380 nan 0.000 0.479 278 Y N 1.714 122.129 120.300 0.192 0.000 2.346 278 Y HA 0.348 4.900 4.550 0.003 0.000 0.332 278 Y C -0.518 175.570 175.900 0.313 0.000 0.985 278 Y CA -0.491 57.759 58.100 0.249 0.000 1.112 278 Y CB 1.028 39.635 38.460 0.245 0.000 1.170 278 Y HN 0.484 nan 8.280 nan 0.000 0.447 279 S N 5.760 121.289 115.700 -0.285 0.000 2.646 279 S HA 0.883 5.355 4.470 0.004 0.000 0.276 279 S C -0.920 173.558 174.600 -0.205 0.000 1.222 279 S CA -0.346 57.716 58.200 -0.231 0.000 1.014 279 S CB 1.662 64.778 63.200 -0.140 0.000 0.991 279 S HN 0.844 nan 8.310 nan 0.000 0.533 280 F N 0.000 119.984 119.950 0.057 0.000 2.286 280 F HA 0.000 4.529 4.527 0.003 0.000 0.279 280 F CA 0.000 58.100 58.000 0.167 0.000 1.383 280 F CB 0.000 39.124 39.000 0.207 0.000 1.145 280 F HN 0.000 nan 8.300 nan 0.000 0.574