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 1d5x_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTRPRFLEQ VKHEcHFFNG TERVRFLDRY FYHQEEYVRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQKDLLEQ KRAAVDTYcR HNYGVGESFT VQRRVYPEVT DATA SEQUENCE VYPAKXXXXX XXNLLVcSVN GFYPGSIEVR WFRNGQEEKT GVVSTGLIQN DATA SEQUENCE GDWTFQTLVM LETVPRSGEV YTcQVEHPSL TSPLTVEWRA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.887 174.900 -0.022 0.000 0.946 1 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 2 D N 0.152 120.536 120.400 -0.027 0.000 2.380 2 D HA 0.600 5.240 4.640 0.000 0.000 0.254 2 D C 0.819 177.098 176.300 -0.035 0.000 1.288 2 D CA 0.926 54.908 54.000 -0.031 0.000 1.008 2 D CB 0.927 41.704 40.800 -0.039 0.000 1.099 2 D HN 0.243 nan 8.370 nan 0.000 0.537 3 T N -1.784 112.747 114.554 -0.039 0.000 3.333 3 T HA 0.048 4.398 4.350 0.000 0.000 0.289 3 T C 0.500 175.171 174.700 -0.048 0.000 0.866 3 T CA -0.498 61.578 62.100 -0.039 0.000 0.872 3 T CB 0.338 69.191 68.868 -0.026 0.000 1.227 3 T HN 0.196 nan 8.240 nan 0.000 0.676 4 R N 4.053 124.522 120.500 -0.052 0.000 2.483 4 R HA 0.112 4.452 4.340 0.000 0.000 0.329 4 R C -2.240 173.986 176.300 -0.122 0.000 0.961 4 R CA -1.009 55.053 56.100 -0.063 0.000 1.041 4 R CB -0.014 30.252 30.300 -0.058 0.000 0.930 4 R HN 0.104 nan 8.270 nan 0.000 0.413 5 P HA -0.135 nan 4.420 nan 0.000 0.263 5 P C -1.001 175.984 177.300 -0.525 0.000 1.162 5 P CA 0.770 63.742 63.100 -0.213 0.000 0.758 5 P CB 0.442 32.111 31.700 -0.051 0.000 0.773 6 R N 2.545 122.753 120.500 -0.487 0.000 2.637 6 R HA 0.564 4.904 4.340 0.000 0.000 0.291 6 R C -0.282 175.752 176.300 -0.443 0.000 0.963 6 R CA -0.669 55.100 56.100 -0.553 0.000 0.901 6 R CB 1.025 31.181 30.300 -0.240 0.000 1.160 6 R HN 0.441 nan 8.270 nan 0.000 0.457 7 F N 2.159 122.187 119.950 0.130 0.000 2.477 7 F HA 0.410 4.937 4.527 0.000 0.000 0.335 7 F C -0.059 175.805 175.800 0.107 0.000 1.130 7 F CA -1.295 56.814 58.000 0.183 0.000 0.948 7 F CB 1.593 40.698 39.000 0.175 0.000 1.154 7 F HN 0.115 nan 8.300 nan 0.000 0.439 8 L N 3.313 124.664 121.223 0.214 0.000 2.333 8 L HA 0.564 4.904 4.340 0.000 0.000 0.280 8 L C -0.809 176.122 176.870 0.101 0.000 1.004 8 L CA -0.571 54.355 54.840 0.143 0.000 0.820 8 L CB 1.574 43.729 42.059 0.161 0.000 1.247 8 L HN 0.587 nan 8.230 nan 0.000 0.416 9 E N 3.529 123.838 120.200 0.182 0.000 2.129 9 E HA 0.437 4.787 4.350 0.000 0.000 0.268 9 E C -1.441 175.293 176.600 0.224 0.000 0.900 9 E CA -0.247 56.308 56.400 0.259 0.000 0.755 9 E CB 1.033 30.899 29.700 0.277 0.000 1.117 9 E HN 0.628 nan 8.360 nan 0.000 0.410 10 Q N 2.348 122.319 119.800 0.284 0.000 2.342 10 Q HA 0.635 4.975 4.340 0.000 0.000 0.267 10 Q C -1.090 175.101 176.000 0.319 0.000 1.038 10 Q CA -1.235 54.697 55.803 0.215 0.000 0.832 10 Q CB 2.506 31.273 28.738 0.049 0.000 1.323 10 Q HN 0.361 nan 8.270 nan 0.000 0.448 11 V N 1.972 121.963 119.914 0.128 0.000 2.709 11 V HA 0.509 4.629 4.120 0.000 0.000 0.308 11 V C -0.809 175.256 176.094 -0.048 0.000 1.062 11 V CA -0.861 61.394 62.300 -0.074 0.000 0.901 11 V CB 2.129 33.788 31.823 -0.273 0.000 1.003 11 V HN 0.661 nan 8.190 nan 0.000 0.425 12 K N 2.722 123.055 120.400 -0.112 0.000 2.565 12 K HA 0.593 4.913 4.320 0.000 0.000 0.249 12 K C -1.642 174.848 176.600 -0.183 0.000 0.958 12 K CA -0.791 55.487 56.287 -0.013 0.000 0.806 12 K CB 1.848 34.468 32.500 0.198 0.000 1.194 12 K HN 0.841 nan 8.250 nan 0.000 0.434 13 H N 1.343 120.487 119.070 0.124 0.000 2.581 13 H HA 0.217 4.773 4.556 0.000 0.000 0.308 13 H C -0.751 174.742 175.328 0.275 0.000 1.040 13 H CA -0.660 55.504 56.048 0.194 0.000 1.231 13 H CB 1.008 30.984 29.762 0.357 0.000 1.396 13 H HN 0.374 nan 8.280 nan 0.000 0.467 14 E N 2.448 122.796 120.200 0.246 0.000 2.179 14 E HA 0.444 4.795 4.350 0.000 0.000 0.275 14 E C -0.697 176.056 176.600 0.255 0.000 0.945 14 E CA -0.812 55.712 56.400 0.207 0.000 0.792 14 E CB 1.878 31.699 29.700 0.201 0.000 1.125 14 E HN 0.443 nan 8.360 nan 0.000 0.397 15 c N 2.711 121.360 118.600 0.082 0.000 2.321 15 c HA 0.298 4.868 4.570 0.000 0.000 0.323 15 c C -0.654 173.201 174.090 -0.391 0.000 1.191 15 c CA -0.769 55.520 56.329 -0.067 0.000 1.455 15 c CB -0.752 41.748 42.510 -0.017 0.000 2.083 15 c HN 0.709 nan 8.230 nan 0.000 0.442 16 H N 2.303 121.150 119.070 -0.372 0.000 2.552 16 H HA 0.528 5.084 4.556 0.000 0.000 0.311 16 H C -0.625 174.243 175.328 -0.765 0.000 1.071 16 H CA 0.156 55.949 56.048 -0.425 0.000 1.307 16 H CB 0.433 30.056 29.762 -0.233 0.000 1.416 16 H HN 0.502 nan 8.280 nan 0.000 0.464 17 F N 3.251 122.966 119.950 -0.392 0.000 2.443 17 F HA 0.429 4.956 4.527 0.000 0.000 0.335 17 F C -0.562 174.877 175.800 -0.602 0.000 1.104 17 F CA -0.791 56.995 58.000 -0.357 0.000 1.013 17 F CB 0.923 39.805 39.000 -0.198 0.000 1.136 17 F HN 0.365 nan 8.300 nan 0.000 0.470 18 F N 1.901 121.942 119.950 0.153 0.000 2.477 18 F HA 0.374 4.901 4.527 0.000 0.000 0.335 18 F C -0.112 175.727 175.800 0.065 0.000 1.130 18 F CA -1.383 56.675 58.000 0.096 0.000 0.948 18 F CB 1.300 40.333 39.000 0.055 0.000 1.154 18 F HN 0.410 nan 8.300 nan 0.000 0.439 19 N N 2.633 121.456 118.700 0.205 0.000 2.641 19 N HA -0.164 4.576 4.740 0.000 0.000 0.267 19 N C 0.585 176.137 175.510 0.069 0.000 1.087 19 N CA 1.166 54.287 53.050 0.119 0.000 0.731 19 N CB -0.857 37.694 38.487 0.107 0.000 0.886 19 N HN 1.208 nan 8.380 nan 0.000 0.547 20 G N 0.178 109.003 108.800 0.041 0.000 2.543 20 G HA2 -0.388 3.572 3.960 0.000 0.000 0.286 20 G HA3 -0.388 3.572 3.960 0.000 0.000 0.286 20 G C 0.607 175.348 174.900 -0.264 0.000 1.153 20 G CA 1.325 46.373 45.100 -0.086 0.000 0.968 20 G HN 1.007 nan 8.290 nan 0.000 0.544 21 T N -0.855 113.547 114.554 -0.254 0.000 3.129 21 T HA 0.475 4.825 4.350 0.000 0.000 0.267 21 T C 1.364 176.067 174.700 0.004 0.000 1.018 21 T CA 0.999 63.013 62.100 -0.143 0.000 0.903 21 T CB 0.784 69.519 68.868 -0.222 0.000 1.067 21 T HN 0.629 nan 8.240 nan 0.000 0.549 22 E N 1.898 122.114 120.200 0.027 0.000 2.204 22 E HA -0.071 4.279 4.350 0.000 0.000 0.195 22 E C 1.327 177.975 176.600 0.080 0.000 0.990 22 E CA 0.618 57.048 56.400 0.050 0.000 0.821 22 E CB 0.178 29.910 29.700 0.052 0.000 0.750 22 E HN 0.387 nan 8.360 nan 0.000 0.477 23 R N 1.087 121.672 120.500 0.141 0.000 2.718 23 R HA 0.204 4.544 4.340 0.000 0.000 0.266 23 R C -1.387 175.057 176.300 0.241 0.000 1.776 23 R CA -0.181 56.025 56.100 0.177 0.000 1.567 23 R CB 0.727 31.134 30.300 0.178 0.000 1.336 23 R HN -0.146 nan 8.270 nan 0.000 0.619 24 V N 3.113 123.082 119.914 0.092 0.000 2.686 24 V HA 0.365 4.485 4.120 0.000 0.000 0.295 24 V C 0.385 176.500 176.094 0.034 0.000 1.055 24 V CA -0.152 62.109 62.300 -0.064 0.000 1.050 24 V CB 1.320 33.070 31.823 -0.122 0.000 0.984 24 V HN 0.528 nan 8.190 nan 0.000 0.482 25 R N 3.268 123.779 120.500 0.020 0.000 2.538 25 R HA 0.463 4.803 4.340 0.000 0.000 0.292 25 R C -1.744 174.685 176.300 0.215 0.000 1.008 25 R CA -0.610 55.578 56.100 0.147 0.000 0.896 25 R CB 1.390 31.807 30.300 0.194 0.000 1.187 25 R HN 0.598 nan 8.270 nan 0.000 0.440 26 F N 5.941 125.961 119.950 0.117 0.000 2.420 26 F HA 0.485 5.012 4.527 0.000 0.000 0.342 26 F C -1.384 174.561 175.800 0.241 0.000 1.113 26 F CA -0.857 57.261 58.000 0.196 0.000 1.059 26 F CB 0.929 40.066 39.000 0.227 0.000 1.128 26 F HN 0.227 nan 8.300 nan 0.000 0.475 27 L N 6.021 126.933 121.223 -0.518 0.000 2.356 27 L HA 0.320 4.661 4.340 0.000 0.000 0.277 27 L C -0.919 175.502 176.870 -0.748 0.000 0.996 27 L CA -0.462 54.108 54.840 -0.450 0.000 0.822 27 L CB 1.601 43.590 42.059 -0.117 0.000 1.256 27 L HN 0.584 nan 8.230 nan 0.000 0.413 28 D N 4.337 124.417 120.400 -0.534 0.000 2.460 28 D HA 0.340 4.980 4.640 0.000 0.000 0.232 28 D C -0.489 175.789 176.300 -0.037 0.000 1.079 28 D CA -0.397 53.430 54.000 -0.289 0.000 0.864 28 D CB 1.057 41.856 40.800 -0.002 0.000 1.048 28 D HN 0.474 nan 8.370 nan 0.000 0.523 29 R N 2.900 123.299 120.500 -0.168 0.000 2.514 29 R HA 0.454 4.794 4.340 0.000 0.000 0.301 29 R C -0.979 175.085 176.300 -0.393 0.000 0.962 29 R CA -0.775 55.198 56.100 -0.212 0.000 0.882 29 R CB 1.531 31.678 30.300 -0.254 0.000 1.143 29 R HN 0.264 nan 8.270 nan 0.000 0.452 30 Y N 2.026 121.947 120.300 -0.633 0.000 2.393 30 Y HA 0.491 5.041 4.550 0.000 0.000 0.341 30 Y C -0.535 174.927 175.900 -0.731 0.000 0.988 30 Y CA -1.074 56.716 58.100 -0.517 0.000 1.078 30 Y CB 1.266 39.360 38.460 -0.610 0.000 1.203 30 Y HN 0.400 nan 8.280 nan 0.000 0.453 31 F N 1.760 121.805 119.950 0.158 0.000 2.577 31 F HA 0.452 4.980 4.527 0.000 0.000 0.318 31 F C -1.099 174.976 175.800 0.458 0.000 1.065 31 F CA -1.595 56.578 58.000 0.288 0.000 0.929 31 F CB 1.425 40.522 39.000 0.162 0.000 1.237 31 F HN 0.311 nan 8.300 nan 0.000 0.468 32 Y N 3.430 124.002 120.300 0.454 0.000 2.376 32 Y HA 0.495 5.045 4.550 0.000 0.000 0.326 32 Y C 0.290 176.249 175.900 0.099 0.000 0.970 32 Y CA -0.696 57.484 58.100 0.133 0.000 1.248 32 Y CB -0.342 38.106 38.460 -0.021 0.000 1.117 32 Y HN 0.710 nan 8.280 nan 0.000 0.476 33 H N 1.830 120.848 119.070 -0.086 0.000 1.452 33 H HA -0.308 4.249 4.556 0.000 0.000 0.090 33 H C 0.919 176.276 175.328 0.050 0.000 0.627 33 H CA 1.558 57.545 56.048 -0.101 0.000 1.901 33 H CB -0.898 28.747 29.762 -0.195 0.000 2.257 33 H HN 0.755 nan 8.280 nan 0.000 0.961 34 Q N 1.797 121.728 119.800 0.218 0.000 2.360 34 Q HA 0.249 4.589 4.340 0.000 0.000 0.202 34 Q C 0.026 176.197 176.000 0.286 0.000 0.915 34 Q CA 0.485 56.386 55.803 0.164 0.000 0.943 34 Q CB 0.497 29.291 28.738 0.095 0.000 1.064 34 Q HN 0.324 nan 8.270 nan 0.000 0.511 35 E N 2.479 122.885 120.200 0.343 0.000 2.152 35 E HA 0.051 4.401 4.350 0.000 0.000 0.285 35 E C -1.194 175.662 176.600 0.426 0.000 1.043 35 E CA -0.232 56.381 56.400 0.356 0.000 0.839 35 E CB 0.923 30.816 29.700 0.321 0.000 1.069 35 E HN 0.250 nan 8.360 nan 0.000 0.399 36 E N 4.250 124.638 120.200 0.313 0.000 2.129 36 E HA -0.014 4.336 4.350 0.000 0.000 0.283 36 E C -0.164 176.461 176.600 0.042 0.000 1.080 36 E CA -0.149 56.221 56.400 -0.049 0.000 0.867 36 E CB 0.319 29.910 29.700 -0.181 0.000 1.056 36 E HN 0.748 nan 8.360 nan 0.000 0.404 37 Y N 3.409 123.692 120.300 -0.028 0.000 2.476 37 Y HA 0.341 4.891 4.550 0.000 0.000 0.283 37 Y C 0.135 176.011 175.900 -0.040 0.000 1.109 37 Y CA -0.186 57.907 58.100 -0.011 0.000 1.246 37 Y CB 0.462 38.922 38.460 -0.001 0.000 1.068 37 Y HN 0.219 nan 8.280 nan 0.000 0.552 38 V N 1.481 121.211 119.914 -0.306 0.000 3.178 38 V HA 0.728 4.848 4.120 0.000 0.000 0.302 38 V C -1.628 174.429 176.094 -0.063 0.000 1.262 38 V CA -0.980 61.234 62.300 -0.144 0.000 1.030 38 V CB 2.471 34.185 31.823 -0.183 0.000 1.074 38 V HN 0.591 nan 8.190 nan 0.000 0.438 39 R N 3.626 124.188 120.500 0.102 0.000 2.663 39 R HA 0.632 4.972 4.340 0.000 0.000 0.267 39 R C -2.401 173.947 176.300 0.079 0.000 1.038 39 R CA -0.626 55.539 56.100 0.107 0.000 0.886 39 R CB 1.488 31.758 30.300 -0.050 0.000 1.249 39 R HN 0.748 nan 8.270 nan 0.000 0.463 40 F N 2.364 122.175 119.950 -0.230 0.000 2.458 40 F HA 0.506 5.033 4.527 0.000 0.000 0.336 40 F C -1.127 174.485 175.800 -0.314 0.000 1.114 40 F CA -0.801 56.885 58.000 -0.522 0.000 0.987 40 F CB 1.825 40.235 39.000 -0.982 0.000 1.130 40 F HN 0.663 nan 8.300 nan 0.000 0.458 41 D N 3.237 123.118 120.400 -0.866 0.000 2.391 41 D HA 0.169 4.809 4.640 0.000 0.000 0.245 41 D C 0.760 176.676 176.300 -0.640 0.000 1.069 41 D CA -0.013 53.683 54.000 -0.506 0.000 0.831 41 D CB 2.195 42.797 40.800 -0.330 0.000 1.204 41 D HN 0.635 nan 8.370 nan 0.000 0.503 42 S N 2.777 118.404 115.700 -0.121 0.000 2.383 42 S HA -0.199 4.272 4.470 0.000 0.000 0.229 42 S C 0.978 175.547 174.600 -0.053 0.000 1.030 42 S CA 0.934 59.187 58.200 0.089 0.000 1.002 42 S CB -0.050 63.339 63.200 0.315 0.000 0.829 42 S HN 0.466 nan 8.310 nan 0.000 0.467 43 D N 0.740 121.094 120.400 -0.078 0.000 2.392 43 D HA 0.108 4.748 4.640 0.000 0.000 0.228 43 D C 1.492 177.720 176.300 -0.119 0.000 1.003 43 D CA 0.353 54.307 54.000 -0.077 0.000 0.917 43 D CB 0.189 40.946 40.800 -0.072 0.000 0.890 43 D HN 0.433 nan 8.370 nan 0.000 0.532 44 V N -1.249 118.540 119.914 -0.208 0.000 3.219 44 V HA 0.272 4.392 4.120 0.000 0.000 0.240 44 V C 1.922 177.881 176.094 -0.225 0.000 1.222 44 V CA 0.817 62.986 62.300 -0.217 0.000 1.181 44 V CB 0.661 32.320 31.823 -0.273 0.000 0.941 44 V HN 0.269 nan 8.190 nan 0.000 0.471 45 G N 1.401 109.992 108.800 -0.348 0.000 2.241 45 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 45 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 45 G C 0.198 175.015 174.900 -0.138 0.000 0.998 45 G CA 0.528 45.522 45.100 -0.178 0.000 0.621 45 G HN 0.707 nan 8.290 nan 0.000 0.519 46 E N -1.093 118.932 120.200 -0.292 0.000 2.445 46 E HA 0.700 5.050 4.350 0.000 0.000 0.273 46 E C -1.026 175.474 176.600 -0.168 0.000 0.961 46 E CA -1.433 54.932 56.400 -0.059 0.000 0.807 46 E CB 0.971 30.704 29.700 0.055 0.000 1.362 46 E HN 0.155 nan 8.360 nan 0.000 0.453 47 Y N 0.094 120.474 120.300 0.133 0.000 2.319 47 Y HA 0.423 4.974 4.550 0.000 0.000 0.328 47 Y C 0.076 175.996 175.900 0.034 0.000 1.133 47 Y CA -0.164 58.021 58.100 0.142 0.000 1.265 47 Y CB 1.204 39.823 38.460 0.266 0.000 1.218 47 Y HN 0.305 nan 8.280 nan 0.000 0.508 48 R N 1.702 122.286 120.500 0.140 0.000 2.534 48 R HA 0.652 4.992 4.340 0.000 0.000 0.301 48 R C -1.094 175.240 176.300 0.056 0.000 0.961 48 R CA -0.871 55.263 56.100 0.056 0.000 0.871 48 R CB 1.479 31.768 30.300 -0.018 0.000 1.170 48 R HN 0.728 nan 8.270 nan 0.000 0.446 49 A N 3.002 125.841 122.820 0.031 0.000 2.451 49 A HA 0.192 4.512 4.320 0.000 0.000 0.266 49 A C 0.797 178.389 177.584 0.013 0.000 1.119 49 A CA -0.355 51.691 52.037 0.016 0.000 0.786 49 A CB 0.388 19.387 19.000 -0.001 0.000 1.061 49 A HN 0.631 nan 8.150 nan 0.000 0.503 50 V N 2.520 122.442 119.914 0.014 0.000 2.591 50 V HA 0.008 4.128 4.120 0.000 0.000 0.249 50 V C 1.426 177.539 176.094 0.032 0.000 1.053 50 V CA 2.180 64.487 62.300 0.012 0.000 1.068 50 V CB -0.704 31.114 31.823 -0.008 0.000 0.689 50 V HN 1.081 nan 8.190 nan 0.000 0.462 51 T N -4.843 109.741 114.554 0.050 0.000 2.843 51 T HA 0.302 4.652 4.350 0.000 0.000 0.302 51 T C 0.485 175.206 174.700 0.034 0.000 1.232 51 T CA -0.560 61.571 62.100 0.052 0.000 1.009 51 T CB 1.957 70.875 68.868 0.083 0.000 1.254 51 T HN -0.020 nan 8.240 nan 0.000 0.504 52 E N 0.169 120.377 120.200 0.014 0.000 2.333 52 E HA -0.084 4.267 4.350 0.000 0.000 0.200 52 E C 1.707 178.283 176.600 -0.039 0.000 1.010 52 E CA 0.840 57.232 56.400 -0.013 0.000 0.841 52 E CB -0.194 29.496 29.700 -0.017 0.000 0.757 52 E HN 0.595 nan 8.360 nan 0.000 0.508 53 L N -0.698 120.505 121.223 -0.032 0.000 2.275 53 L HA -0.087 4.254 4.340 0.000 0.000 0.215 53 L C 2.247 179.049 176.870 -0.113 0.000 1.119 53 L CA 1.027 55.799 54.840 -0.114 0.000 0.790 53 L CB -0.130 41.847 42.059 -0.138 0.000 0.919 53 L HN 0.107 nan 8.230 nan 0.000 0.443 54 G N -1.451 107.367 108.800 0.031 0.000 2.939 54 G HA2 -0.063 3.898 3.960 0.000 0.000 0.210 54 G HA3 -0.063 3.898 3.960 0.000 0.000 0.210 54 G C 1.571 176.424 174.900 -0.078 0.000 1.160 54 G CA -0.293 44.850 45.100 0.072 0.000 0.770 54 G HN 0.135 nan 8.290 nan 0.000 0.543 55 R N 0.788 121.245 120.500 -0.072 0.000 2.112 55 R HA -0.124 4.217 4.340 0.000 0.000 0.242 55 R C -0.194 176.029 176.300 -0.128 0.000 1.137 55 R CA 2.141 58.193 56.100 -0.080 0.000 0.944 55 R CB -0.730 29.532 30.300 -0.063 0.000 0.857 55 R HN 0.284 nan 8.270 nan 0.000 0.435 56 P HA -0.151 nan 4.420 nan 0.000 0.215 56 P C 0.334 177.462 177.300 -0.286 0.000 1.157 56 P CA 1.435 64.417 63.100 -0.196 0.000 0.868 56 P CB -0.030 31.542 31.700 -0.212 0.000 0.788 57 D N -0.814 119.313 120.400 -0.455 0.000 2.144 57 D HA -0.080 4.560 4.640 0.000 0.000 0.200 57 D C 1.986 177.751 176.300 -0.891 0.000 0.978 57 D CA 1.404 54.831 54.000 -0.955 0.000 0.833 57 D CB -0.556 39.380 40.800 -1.440 0.000 0.961 57 D HN 0.075 nan 8.370 nan 0.000 0.470 58 A N 1.345 123.891 122.820 -0.456 0.000 1.902 58 A HA -0.193 4.127 4.320 0.000 0.000 0.217 58 A C 2.048 179.594 177.584 -0.062 0.000 1.181 58 A CA 1.304 53.241 52.037 -0.167 0.000 0.623 58 A CB -0.499 18.487 19.000 -0.023 0.000 0.818 58 A HN 0.177 nan 8.150 nan 0.000 0.443 59 E N -1.977 118.181 120.200 -0.071 0.000 2.204 59 E HA -0.175 4.175 4.350 0.000 0.000 0.194 59 E C 1.768 178.398 176.600 0.049 0.000 0.989 59 E CA 1.376 57.775 56.400 -0.002 0.000 0.824 59 E CB -0.209 29.484 29.700 -0.012 0.000 0.756 59 E HN 0.843 nan 8.360 nan 0.000 0.477 60 Y N -0.270 119.947 120.300 -0.139 0.000 2.262 60 Y HA -0.103 4.447 4.550 0.000 0.000 0.295 60 Y C 1.670 177.605 175.900 0.058 0.000 1.121 60 Y CA 0.851 58.906 58.100 -0.075 0.000 1.144 60 Y CB -0.263 38.108 38.460 -0.148 0.000 1.043 60 Y HN -0.003 nan 8.280 nan 0.000 0.528 61 W N 1.295 122.383 121.300 -0.354 0.000 2.358 61 W HA -0.174 4.486 4.660 0.000 0.000 0.303 61 W C 1.914 178.282 176.519 -0.251 0.000 1.208 61 W CA 1.261 58.302 57.345 -0.506 0.000 1.274 61 W CB -1.461 27.570 29.460 -0.715 0.000 1.138 61 W HN 0.177 nan 8.180 nan 0.000 0.515 62 N N 0.136 118.925 118.700 0.150 0.000 2.585 62 N HA -0.117 4.623 4.740 0.000 0.000 0.188 62 N C 1.640 177.207 175.510 0.095 0.000 1.102 62 N CA 1.487 54.657 53.050 0.199 0.000 0.920 62 N CB -0.327 38.280 38.487 0.200 0.000 0.963 62 N HN 0.188 nan 8.380 nan 0.000 0.447 63 S N -1.157 114.555 115.700 0.020 0.000 2.503 63 S HA 0.116 4.586 4.470 0.000 0.000 0.215 63 S C 0.644 175.230 174.600 -0.023 0.000 1.003 63 S CA -0.265 57.940 58.200 0.008 0.000 0.910 63 S CB 0.207 63.419 63.200 0.019 0.000 0.790 63 S HN 0.140 nan 8.310 nan 0.000 0.514 64 Q N 1.285 121.039 119.800 -0.077 0.000 2.295 64 Q HA 0.307 4.647 4.340 0.000 0.000 0.259 64 Q C 0.381 176.368 176.000 -0.022 0.000 0.976 64 Q CA -0.422 55.332 55.803 -0.081 0.000 0.923 64 Q CB 1.426 30.065 28.738 -0.164 0.000 1.185 64 Q HN 0.074 nan 8.270 nan 0.000 0.410 65 K N 2.599 122.994 120.400 -0.009 0.000 2.076 65 K HA -0.116 4.204 4.320 0.000 0.000 0.204 65 K C 0.924 177.521 176.600 -0.004 0.000 1.051 65 K CA 1.420 57.711 56.287 0.007 0.000 0.949 65 K CB 0.069 32.575 32.500 0.009 0.000 0.726 65 K HN 0.557 nan 8.250 nan 0.000 0.443 66 D N -0.309 120.079 120.400 -0.019 0.000 2.117 66 D HA -0.149 4.491 4.640 0.000 0.000 0.197 66 D C 1.713 177.986 176.300 -0.045 0.000 0.987 66 D CA 1.003 54.985 54.000 -0.029 0.000 0.829 66 D CB -0.044 40.737 40.800 -0.032 0.000 0.961 66 D HN 0.142 nan 8.370 nan 0.000 0.460 67 L N 0.164 121.353 121.223 -0.058 0.000 2.046 67 L HA -0.071 4.269 4.340 0.000 0.000 0.208 67 L C 1.973 178.812 176.870 -0.052 0.000 1.077 67 L CA 1.483 56.275 54.840 -0.080 0.000 0.747 67 L CB -0.495 41.491 42.059 -0.121 0.000 0.896 67 L HN 0.146 nan 8.230 nan 0.000 0.432 68 L N -0.748 120.482 121.223 0.011 0.000 2.046 68 L HA -0.176 4.164 4.340 0.000 0.000 0.208 68 L C 2.712 179.588 176.870 0.009 0.000 1.077 68 L CA 1.205 56.081 54.840 0.061 0.000 0.747 68 L CB -0.649 41.487 42.059 0.130 0.000 0.896 68 L HN 0.354 nan 8.230 nan 0.000 0.432 69 E N 0.350 120.549 120.200 -0.002 0.000 2.049 69 E HA -0.271 4.079 4.350 0.000 0.000 0.198 69 E C 2.128 178.695 176.600 -0.056 0.000 1.007 69 E CA 1.616 58.009 56.400 -0.012 0.000 0.809 69 E CB -0.178 29.512 29.700 -0.016 0.000 0.749 69 E HN 0.540 nan 8.360 nan 0.000 0.450 70 Q N -0.078 119.669 119.800 -0.089 0.000 2.135 70 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 70 Q C 2.099 177.964 176.000 -0.225 0.000 0.981 70 Q CA 1.156 56.875 55.803 -0.140 0.000 0.856 70 Q CB -0.057 28.599 28.738 -0.138 0.000 0.902 70 Q HN 0.081 nan 8.270 nan 0.000 0.425 71 K N 0.590 120.818 120.400 -0.286 0.000 2.155 71 K HA -0.038 4.282 4.320 0.000 0.000 0.203 71 K C 1.940 178.315 176.600 -0.376 0.000 1.052 71 K CA 0.753 56.728 56.287 -0.520 0.000 0.948 71 K CB -0.064 31.843 32.500 -0.987 0.000 0.728 71 K HN 0.180 nan 8.250 nan 0.000 0.448 72 R N 0.441 120.868 120.500 -0.122 0.000 2.148 72 R HA 0.015 4.355 4.340 0.000 0.000 0.223 72 R C 2.162 178.474 176.300 0.021 0.000 1.088 72 R CA 1.040 57.194 56.100 0.090 0.000 0.985 72 R CB -0.147 30.227 30.300 0.122 0.000 0.880 72 R HN 0.127 nan 8.270 nan 0.000 0.451 73 A N 0.854 123.639 122.820 -0.058 0.000 2.021 73 A HA 0.103 4.423 4.320 0.000 0.000 0.216 73 A C 2.283 179.808 177.584 -0.098 0.000 1.163 73 A CA 0.929 52.932 52.037 -0.056 0.000 0.676 73 A CB -0.333 18.630 19.000 -0.061 0.000 0.818 73 A HN 0.319 nan 8.150 nan 0.000 0.453 74 A N 0.526 123.208 122.820 -0.230 0.000 1.954 74 A HA -0.247 4.073 4.320 0.000 0.000 0.222 74 A C 2.335 179.818 177.584 -0.168 0.000 1.199 74 A CA 2.831 54.644 52.037 -0.373 0.000 0.657 74 A CB -1.618 16.735 19.000 -1.078 0.000 0.823 74 A HN 1.271 nan 8.150 nan 0.000 0.463 75 V N -2.223 117.651 119.914 -0.066 0.000 2.469 75 V HA -0.255 3.865 4.120 0.000 0.000 0.251 75 V C 1.664 177.790 176.094 0.054 0.000 1.064 75 V CA 2.513 64.836 62.300 0.039 0.000 1.066 75 V CB -0.753 31.118 31.823 0.081 0.000 0.667 75 V HN 0.512 nan 8.190 nan 0.000 0.461 76 D N 0.304 120.729 120.400 0.041 0.000 2.355 76 D HA -0.001 4.639 4.640 0.000 0.000 0.233 76 D C 2.353 178.704 176.300 0.086 0.000 0.997 76 D CA 1.851 55.889 54.000 0.064 0.000 0.920 76 D CB -0.662 40.164 40.800 0.043 0.000 1.063 76 D HN 0.430 nan 8.370 nan 0.000 0.465 77 T N 0.277 114.857 114.554 0.044 0.000 2.803 77 T HA -0.181 4.170 4.350 0.000 0.000 0.269 77 T C 1.562 176.326 174.700 0.108 0.000 1.052 77 T CA 1.216 63.336 62.100 0.033 0.000 1.136 77 T CB -0.049 68.797 68.868 -0.037 0.000 0.864 77 T HN 0.165 nan 8.240 nan 0.000 0.467 78 Y N -0.248 120.020 120.300 -0.054 0.000 2.453 78 Y HA 0.149 4.699 4.550 0.000 0.000 0.273 78 Y C 2.480 178.451 175.900 0.118 0.000 1.130 78 Y CA -0.372 57.714 58.100 -0.023 0.000 1.271 78 Y CB -0.647 37.700 38.460 -0.188 0.000 1.253 78 Y HN 0.116 nan 8.280 nan 0.000 0.512 79 c N 1.803 120.415 118.600 0.020 0.000 2.386 79 c HA -0.179 4.391 4.570 0.000 0.000 0.279 79 c C 2.702 176.991 174.090 0.332 0.000 1.208 79 c CA 1.774 58.155 56.329 0.087 0.000 1.747 79 c CB -1.310 41.220 42.510 0.033 0.000 2.046 79 c HN 0.534 nan 8.230 nan 0.000 0.453 80 R N -0.560 120.102 120.500 0.270 0.000 2.096 80 R HA -0.142 4.198 4.340 0.000 0.000 0.235 80 R C 2.143 178.545 176.300 0.171 0.000 1.127 80 R CA 1.782 58.030 56.100 0.247 0.000 0.968 80 R CB -0.603 29.788 30.300 0.153 0.000 0.861 80 R HN 0.735 nan 8.270 nan 0.000 0.440 81 H N 1.117 120.239 119.070 0.087 0.000 2.290 81 H HA -0.086 4.471 4.556 0.000 0.000 0.298 81 H C 1.744 177.094 175.328 0.036 0.000 1.087 81 H CA 2.073 58.155 56.048 0.056 0.000 1.291 81 H CB -0.060 29.732 29.762 0.050 0.000 1.369 81 H HN 0.073 nan 8.280 nan 0.000 0.492 82 N N -0.489 118.231 118.700 0.034 0.000 2.244 82 N HA -0.180 4.561 4.740 0.000 0.000 0.183 82 N C 1.707 177.137 175.510 -0.133 0.000 1.016 82 N CA 1.222 54.237 53.050 -0.060 0.000 0.866 82 N CB -0.684 37.763 38.487 -0.067 0.000 0.980 82 N HN 0.480 nan 8.380 nan 0.000 0.430 83 Y N 1.223 121.379 120.300 -0.239 0.000 2.097 83 Y HA -0.137 4.413 4.550 0.000 0.000 0.282 83 Y C 2.334 178.033 175.900 -0.335 0.000 1.152 83 Y CA 2.005 59.848 58.100 -0.428 0.000 1.136 83 Y CB -0.668 37.408 38.460 -0.639 0.000 0.975 83 Y HN 0.061 nan 8.280 nan 0.000 0.498 84 G N -1.168 107.617 108.800 -0.024 0.000 2.498 84 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 84 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 84 G C 1.437 176.217 174.900 -0.200 0.000 1.119 84 G CA 1.182 46.230 45.100 -0.088 0.000 0.766 84 G HN 0.393 nan 8.290 nan 0.000 0.552 85 V N 0.221 119.979 119.914 -0.259 0.000 2.825 85 V HA 0.171 4.292 4.120 0.000 0.000 0.246 85 V C 2.654 178.610 176.094 -0.230 0.000 1.068 85 V CA 1.653 63.831 62.300 -0.203 0.000 1.088 85 V CB 0.312 32.024 31.823 -0.184 0.000 0.733 85 V HN 0.398 nan 8.190 nan 0.000 0.468 86 G N -0.424 108.115 108.800 -0.436 0.000 2.939 86 G HA2 -0.035 3.925 3.960 0.000 0.000 0.216 86 G HA3 -0.035 3.925 3.960 0.000 0.000 0.216 86 G C 1.283 175.552 174.900 -1.052 0.000 1.125 86 G CA 0.574 45.151 45.100 -0.870 0.000 0.766 86 G HN 0.566 nan 8.290 nan 0.000 0.541 87 E N 1.444 121.184 120.200 -0.766 0.000 2.160 87 E HA -0.163 4.187 4.350 0.000 0.000 0.195 87 E C 2.097 178.414 176.600 -0.473 0.000 0.991 87 E CA 1.491 57.462 56.400 -0.715 0.000 0.810 87 E CB -0.307 28.967 29.700 -0.711 0.000 0.742 87 E HN 0.301 nan 8.360 nan 0.000 0.466 88 S N 0.143 115.617 115.700 -0.377 0.000 2.423 88 S HA -0.182 4.288 4.470 0.000 0.000 0.238 88 S C 1.068 175.653 174.600 -0.025 0.000 1.028 88 S CA 1.613 59.739 58.200 -0.124 0.000 1.000 88 S CB -0.445 62.785 63.200 0.050 0.000 0.797 88 S HN 0.640 nan 8.310 nan 0.000 0.487 89 F N -0.669 119.191 119.950 -0.151 0.000 2.875 89 F HA 0.444 4.971 4.527 0.000 0.000 0.334 89 F C 0.857 176.544 175.800 -0.189 0.000 1.228 89 F CA -0.106 57.795 58.000 -0.164 0.000 1.094 89 F CB -0.452 38.425 39.000 -0.206 0.000 1.239 89 F HN 0.089 nan 8.300 nan 0.000 0.509 90 T N -3.425 110.904 114.554 -0.375 0.000 3.330 90 T HA 0.140 4.490 4.350 0.000 0.000 0.240 90 T C 1.454 176.191 174.700 0.062 0.000 0.988 90 T CA 0.967 63.002 62.100 -0.109 0.000 1.253 90 T CB -0.651 68.086 68.868 -0.219 0.000 1.163 90 T HN -0.054 nan 8.240 nan 0.000 0.382 91 V N 2.242 122.071 119.914 -0.142 0.000 2.407 91 V HA -0.078 4.042 4.120 0.000 0.000 0.248 91 V C 2.497 178.582 176.094 -0.015 0.000 1.055 91 V CA 1.648 63.890 62.300 -0.097 0.000 1.049 91 V CB -0.712 30.949 31.823 -0.270 0.000 0.662 91 V HN 0.504 nan 8.190 nan 0.000 0.455 92 Q N -0.446 119.330 119.800 -0.040 0.000 2.320 92 Q HA 0.130 4.470 4.340 0.000 0.000 0.201 92 Q C 1.086 177.138 176.000 0.087 0.000 0.910 92 Q CA -0.104 55.708 55.803 0.015 0.000 0.946 92 Q CB 0.097 28.824 28.738 -0.019 0.000 1.062 92 Q HN 0.562 nan 8.270 nan 0.000 0.503 93 R N 1.186 121.780 120.500 0.157 0.000 2.442 93 R HA 0.176 4.516 4.340 0.000 0.000 0.291 93 R C -0.590 175.914 176.300 0.340 0.000 1.069 93 R CA 0.321 56.553 56.100 0.220 0.000 1.022 93 R CB 0.472 30.895 30.300 0.205 0.000 0.976 93 R HN -0.063 nan 8.270 nan 0.000 0.443 94 R N 3.252 123.912 120.500 0.266 0.000 2.533 94 R HA 0.287 4.627 4.340 0.000 0.000 0.288 94 R C -1.536 174.915 176.300 0.251 0.000 1.039 94 R CA -0.781 55.499 56.100 0.300 0.000 0.909 94 R CB 2.306 32.738 30.300 0.219 0.000 1.195 94 R HN 0.498 nan 8.270 nan 0.000 0.438 95 V N 1.254 121.344 119.914 0.294 0.000 2.524 95 V HA 0.496 4.616 4.120 0.000 0.000 0.297 95 V C -0.550 175.599 176.094 0.093 0.000 1.035 95 V CA -1.018 61.350 62.300 0.112 0.000 0.867 95 V CB 0.934 32.799 31.823 0.071 0.000 1.004 95 V HN 0.686 nan 8.190 nan 0.000 0.426 96 Y N 5.425 125.772 120.300 0.077 0.000 2.480 96 Y HA 0.790 5.340 4.550 0.000 0.000 0.338 96 Y C -2.322 173.566 175.900 -0.019 0.000 1.220 96 Y CA -2.623 55.462 58.100 -0.024 0.000 1.430 96 Y CB -0.146 38.318 38.460 0.007 0.000 1.311 96 Y HN 0.551 nan 8.280 nan 0.000 0.575 97 P HA 0.220 nan 4.420 nan 0.000 0.282 97 P C -1.237 176.208 177.300 0.241 0.000 1.259 97 P CA -0.595 62.610 63.100 0.174 0.000 0.826 97 P CB 1.629 33.288 31.700 -0.068 0.000 1.064 98 E N 0.607 120.925 120.200 0.197 0.000 2.092 98 E HA 0.328 4.678 4.350 0.000 0.000 0.271 98 E C -0.805 175.852 176.600 0.095 0.000 0.919 98 E CA -0.804 55.693 56.400 0.162 0.000 0.760 98 E CB 1.322 31.114 29.700 0.152 0.000 1.106 98 E HN 0.167 nan 8.360 nan 0.000 0.408 99 V N 3.473 123.412 119.914 0.042 0.000 2.509 99 V HA 0.343 4.463 4.120 0.000 0.000 0.284 99 V C 0.123 176.220 176.094 0.005 0.000 1.047 99 V CA -0.174 62.119 62.300 -0.012 0.000 0.952 99 V CB 1.726 33.505 31.823 -0.074 0.000 0.988 99 V HN 0.659 nan 8.190 nan 0.000 0.469 100 T N 3.832 118.383 114.554 -0.006 0.000 2.921 100 T HA 0.541 4.892 4.350 0.000 0.000 0.297 100 T C -0.782 173.877 174.700 -0.069 0.000 1.013 100 T CA -0.387 61.732 62.100 0.032 0.000 0.990 100 T CB 1.774 70.725 68.868 0.140 0.000 1.023 100 T HN 0.327 nan 8.240 nan 0.000 0.447 101 V N 4.907 124.780 119.914 -0.069 0.000 2.448 101 V HA 0.711 4.831 4.120 0.000 0.000 0.295 101 V C -1.231 174.711 176.094 -0.254 0.000 1.025 101 V CA -0.826 61.352 62.300 -0.203 0.000 0.859 101 V CB 0.899 32.682 31.823 -0.068 0.000 0.988 101 V HN 0.907 nan 8.190 nan 0.000 0.431 102 Y N 4.457 124.597 120.300 -0.267 0.000 2.534 102 Y HA 0.828 5.378 4.550 0.000 0.000 0.345 102 Y C -2.943 172.711 175.900 -0.409 0.000 1.031 102 Y CA -3.369 54.514 58.100 -0.362 0.000 1.022 102 Y CB 1.101 39.457 38.460 -0.174 0.000 1.292 102 Y HN 0.383 nan 8.280 nan 0.000 0.459 103 P HA 0.339 nan 4.420 nan 0.000 0.293 103 P C -0.750 176.548 177.300 -0.005 0.000 1.285 103 P CA 0.085 63.040 63.100 -0.242 0.000 0.775 103 P CB 0.378 31.995 31.700 -0.140 0.000 1.351 104 A N -2.878 119.938 122.820 -0.008 0.000 2.515 104 A HA 0.633 4.953 4.320 0.000 0.000 0.296 104 A C 0.065 177.674 177.584 0.042 0.000 1.094 104 A CA -0.313 51.767 52.037 0.071 0.000 0.718 104 A CB 0.313 19.335 19.000 0.037 0.000 1.307 104 A HN 0.578 nan 8.150 nan 0.000 0.408 114 L N 2.971 124.140 121.223 -0.090 0.000 2.333 114 L HA 0.548 4.888 4.340 0.000 0.000 0.280 114 L C 0.065 176.817 176.870 -0.198 0.000 1.004 114 L CA -0.666 54.094 54.840 -0.132 0.000 0.820 114 L CB 2.298 44.308 42.059 -0.080 0.000 1.247 114 L HN 0.337 nan 8.230 nan 0.000 0.416 115 L N 4.593 125.622 121.223 -0.323 0.000 2.268 115 L HA 0.376 4.716 4.340 0.000 0.000 0.289 115 L C -0.472 176.244 176.870 -0.257 0.000 1.064 115 L CA -0.498 54.091 54.840 -0.418 0.000 0.824 115 L CB 1.300 42.976 42.059 -0.639 0.000 1.202 115 L HN 0.338 nan 8.230 nan 0.000 0.433 116 V N 3.290 123.064 119.914 -0.233 0.000 2.567 116 V HA 0.191 4.311 4.120 0.000 0.000 0.289 116 V C 0.027 175.996 176.094 -0.208 0.000 1.049 116 V CA -0.601 61.569 62.300 -0.217 0.000 0.969 116 V CB 1.692 33.185 31.823 -0.549 0.000 0.995 116 V HN 0.836 nan 8.190 nan 0.000 0.471 117 c N 4.320 122.902 118.600 -0.030 0.000 2.316 117 c HA 0.643 5.213 4.570 0.000 0.000 0.324 117 c C 0.298 174.273 174.090 -0.192 0.000 1.226 117 c CA -0.281 55.916 56.329 -0.219 0.000 1.450 117 c CB 0.260 42.459 42.510 -0.518 0.000 2.123 117 c HN 0.892 nan 8.230 nan 0.000 0.454 118 S N 4.627 120.226 115.700 -0.168 0.000 2.448 118 S HA 0.617 5.087 4.470 0.000 0.000 0.320 118 S C -0.554 174.053 174.600 0.012 0.000 1.071 118 S CA -0.357 57.830 58.200 -0.022 0.000 1.113 118 S CB 0.627 63.888 63.200 0.102 0.000 0.972 118 S HN 0.701 nan 8.310 nan 0.000 0.465 119 V N 7.313 127.249 119.914 0.036 0.000 2.383 119 V HA 0.478 4.598 4.120 0.000 0.000 0.275 119 V C 0.100 176.373 176.094 0.298 0.000 1.036 119 V CA -0.757 61.584 62.300 0.068 0.000 0.889 119 V CB 1.004 32.769 31.823 -0.097 0.000 0.985 119 V HN 0.794 nan 8.190 nan 0.000 0.459 120 N N 2.823 121.699 118.700 0.293 0.000 2.453 120 N HA 0.415 5.156 4.740 0.000 0.000 0.290 120 N C 0.833 176.509 175.510 0.276 0.000 1.250 120 N CA -0.152 53.059 53.050 0.268 0.000 0.815 120 N CB 1.863 40.435 38.487 0.143 0.000 1.381 120 N HN 0.889 nan 8.380 nan 0.000 0.510 121 G N 0.817 109.665 108.800 0.079 0.000 2.424 121 G HA2 -0.244 3.716 3.960 0.000 0.000 0.290 121 G HA3 -0.244 3.716 3.960 0.000 0.000 0.290 121 G C -0.278 174.665 174.900 0.072 0.000 0.912 121 G CA 0.931 46.036 45.100 0.008 0.000 1.142 121 G HN 0.513 nan 8.290 nan 0.000 0.501 122 F N -1.913 118.095 119.950 0.097 0.000 2.557 122 F HA 0.912 5.439 4.527 0.000 0.000 0.336 122 F C -0.288 175.714 175.800 0.337 0.000 1.058 122 F CA -2.677 55.361 58.000 0.063 0.000 0.988 122 F CB 1.425 40.333 39.000 -0.153 0.000 1.275 122 F HN 0.147 nan 8.300 nan 0.000 0.488 123 Y N 0.655 121.205 120.300 0.417 0.000 2.521 123 Y HA 0.440 4.991 4.550 0.000 0.000 0.328 123 Y C -2.873 173.317 175.900 0.484 0.000 1.151 123 Y CA -2.083 56.279 58.100 0.437 0.000 1.054 123 Y CB 2.021 40.700 38.460 0.365 0.000 1.338 123 Y HN 0.382 nan 8.280 nan 0.000 0.453 124 P HA 0.200 nan 4.420 nan 0.000 0.339 124 P C 0.407 177.288 177.300 -0.699 0.000 1.413 124 P CA 1.389 63.844 63.100 -1.076 0.000 0.833 124 P CB 0.541 31.852 31.700 -0.649 0.000 2.004 125 G N -1.656 106.687 108.800 -0.763 0.000 2.576 125 G HA2 -0.055 3.905 3.960 0.000 0.000 0.210 125 G HA3 -0.055 3.905 3.960 0.000 0.000 0.210 125 G C 0.578 175.321 174.900 -0.261 0.000 1.143 125 G CA 0.309 44.996 45.100 -0.688 0.000 0.819 125 G HN 0.538 nan 8.290 nan 0.000 0.534 126 S N 0.340 115.877 115.700 -0.272 0.000 2.885 126 S HA 0.166 4.636 4.470 0.000 0.000 0.334 126 S C -0.545 173.942 174.600 -0.189 0.000 1.224 126 S CA 0.103 58.172 58.200 -0.218 0.000 1.080 126 S CB -0.226 62.824 63.200 -0.250 0.000 0.801 126 S HN 0.295 nan 8.310 nan 0.000 0.510 127 I N 4.323 124.820 120.570 -0.122 0.000 2.743 127 I HA 0.432 4.602 4.170 0.000 0.000 0.292 127 I C -1.513 174.538 176.117 -0.110 0.000 1.343 127 I CA -0.281 60.946 61.300 -0.121 0.000 1.038 127 I CB 2.292 40.173 38.000 -0.198 0.000 1.311 127 I HN 0.707 nan 8.210 nan 0.000 0.426 128 E N 6.163 126.294 120.200 -0.114 0.000 2.279 128 E HA 0.530 4.881 4.350 0.000 0.000 0.252 128 E C -1.514 175.006 176.600 -0.134 0.000 0.894 128 E CA -0.621 55.721 56.400 -0.097 0.000 0.785 128 E CB 2.295 31.956 29.700 -0.066 0.000 1.237 128 E HN 0.293 nan 8.360 nan 0.000 0.418 129 V N 4.644 124.465 119.914 -0.155 0.000 2.357 129 V HA 0.432 4.552 4.120 0.000 0.000 0.284 129 V C -0.082 175.863 176.094 -0.248 0.000 1.018 129 V CA -0.744 61.417 62.300 -0.232 0.000 0.841 129 V CB 0.924 32.597 31.823 -0.251 0.000 0.991 129 V HN 0.534 nan 8.190 nan 0.000 0.437 130 R N 3.042 123.330 120.500 -0.354 0.000 2.803 130 R HA 0.545 4.885 4.340 0.000 0.000 0.276 130 R C -1.559 174.351 176.300 -0.651 0.000 0.978 130 R CA -0.751 55.102 56.100 -0.412 0.000 0.939 130 R CB 1.825 31.875 30.300 -0.417 0.000 1.179 130 R HN 0.596 nan 8.270 nan 0.000 0.472 131 W N 1.009 121.985 121.300 -0.539 0.000 2.606 131 W HA 0.509 5.169 4.660 0.000 0.000 0.332 131 W C -0.891 175.330 176.519 -0.496 0.000 1.052 131 W CA -0.645 56.443 57.345 -0.428 0.000 1.223 131 W CB 1.592 30.964 29.460 -0.147 0.000 1.383 131 W HN 0.303 nan 8.180 nan 0.000 0.524 132 F N 2.596 122.775 119.950 0.383 0.000 2.507 132 F HA 0.382 4.909 4.527 0.000 0.000 0.328 132 F C 0.120 175.929 175.800 0.014 0.000 1.136 132 F CA -1.637 56.453 58.000 0.151 0.000 0.930 132 F CB 1.573 40.628 39.000 0.092 0.000 1.166 132 F HN 0.132 nan 8.300 nan 0.000 0.436 133 R N 2.764 123.316 120.500 0.087 0.000 2.205 133 R HA 0.229 4.569 4.340 0.000 0.000 0.342 133 R C 0.079 176.281 176.300 -0.163 0.000 1.058 133 R CA -0.067 55.884 56.100 -0.247 0.000 0.904 133 R CB -0.078 30.104 30.300 -0.197 0.000 1.089 133 R HN 0.761 nan 8.270 nan 0.000 0.471 134 N N 3.108 121.682 118.700 -0.210 0.000 2.714 134 N HA -0.240 4.501 4.740 0.000 0.000 0.252 134 N C 0.584 176.060 175.510 -0.058 0.000 1.014 134 N CA 1.660 54.648 53.050 -0.103 0.000 0.735 134 N CB -0.897 37.528 38.487 -0.104 0.000 0.924 134 N HN 1.045 nan 8.380 nan 0.000 0.540 135 G N -2.403 106.378 108.800 -0.032 0.000 2.284 135 G HA2 -0.301 3.659 3.960 0.000 0.000 0.230 135 G HA3 -0.301 3.659 3.960 0.000 0.000 0.230 135 G C -0.179 174.608 174.900 -0.188 0.000 1.021 135 G CA 0.356 45.391 45.100 -0.109 0.000 0.619 135 G HN 0.470 nan 8.290 nan 0.000 0.510 136 Q N 1.067 120.824 119.800 -0.071 0.000 2.230 136 Q HA 0.482 4.822 4.340 0.000 0.000 0.253 136 Q C 0.242 176.338 176.000 0.160 0.000 0.919 136 Q CA -0.389 55.395 55.803 -0.033 0.000 0.908 136 Q CB 1.698 30.428 28.738 -0.013 0.000 1.245 136 Q HN 0.662 nan 8.270 nan 0.000 0.437 137 E N 1.609 121.947 120.200 0.231 0.000 2.404 137 E HA -0.016 4.334 4.350 0.000 0.000 0.261 137 E C -0.722 176.026 176.600 0.248 0.000 1.074 137 E CA 0.153 56.846 56.400 0.487 0.000 0.917 137 E CB 0.666 30.630 29.700 0.440 0.000 0.965 137 E HN 0.269 nan 8.360 nan 0.000 0.433 138 E N 3.570 123.899 120.200 0.215 0.000 2.255 138 E HA 0.121 4.471 4.350 0.000 0.000 0.245 138 E C -0.550 176.110 176.600 0.100 0.000 0.909 138 E CA -0.328 56.145 56.400 0.120 0.000 0.747 138 E CB 1.351 31.104 29.700 0.088 0.000 1.215 138 E HN 0.455 nan 8.360 nan 0.000 0.424 139 K N 0.798 121.245 120.400 0.080 0.000 2.387 139 K HA 0.130 4.450 4.320 0.000 0.000 0.198 139 K C 0.115 176.743 176.600 0.045 0.000 1.022 139 K CA 0.223 56.548 56.287 0.064 0.000 1.128 139 K CB 0.559 33.093 32.500 0.057 0.000 0.853 139 K HN 0.160 nan 8.250 nan 0.000 0.523 140 T N 0.798 115.375 114.554 0.039 0.000 2.767 140 T HA 0.277 4.627 4.350 0.000 0.000 0.288 140 T C 0.449 175.155 174.700 0.009 0.000 0.963 140 T CA -0.390 61.723 62.100 0.022 0.000 1.019 140 T CB 1.492 70.371 68.868 0.018 0.000 0.923 140 T HN 0.430 nan 8.240 nan 0.000 0.468 141 G N 2.425 111.229 108.800 0.007 0.000 2.352 141 G HA2 -0.143 3.817 3.960 0.000 0.000 0.283 141 G HA3 -0.143 3.817 3.960 0.000 0.000 0.283 141 G C -0.156 174.738 174.900 -0.009 0.000 0.946 141 G CA -0.317 44.781 45.100 -0.004 0.000 1.317 141 G HN 0.807 nan 8.290 nan 0.000 0.478 142 V N 1.859 121.785 119.914 0.019 0.000 2.327 142 V HA 0.412 4.532 4.120 0.000 0.000 0.272 142 V C 0.557 176.683 176.094 0.054 0.000 1.019 142 V CA -0.508 61.820 62.300 0.047 0.000 0.814 142 V CB 1.551 33.434 31.823 0.099 0.000 1.040 142 V HN 0.880 nan 8.190 nan 0.000 0.440 143 V N 1.726 121.665 119.914 0.043 0.000 2.432 143 V HA 0.668 4.788 4.120 0.000 0.000 0.271 143 V C 0.429 176.559 176.094 0.059 0.000 1.046 143 V CA 0.010 62.336 62.300 0.043 0.000 0.945 143 V CB 1.196 33.036 31.823 0.029 0.000 0.992 143 V HN 0.678 nan 8.190 nan 0.000 0.471 144 S N 2.831 118.564 115.700 0.055 0.000 2.501 144 S HA 0.463 4.933 4.470 0.000 0.000 0.301 144 S C 0.399 175.030 174.600 0.053 0.000 1.096 144 S CA -0.222 58.013 58.200 0.058 0.000 1.063 144 S CB 1.728 64.960 63.200 0.052 0.000 1.042 144 S HN 1.044 nan 8.310 nan 0.000 0.494 145 T N 4.383 118.972 114.554 0.059 0.000 3.783 145 T HA 0.455 4.806 4.350 0.000 0.000 0.262 145 T C 1.127 175.867 174.700 0.066 0.000 1.381 145 T CA 0.552 62.687 62.100 0.058 0.000 1.155 145 T CB -1.674 67.230 68.868 0.061 0.000 1.256 145 T HN 1.129 nan 8.240 nan 0.000 0.807 146 G N 2.715 111.551 108.800 0.061 0.000 2.582 146 G HA2 -0.262 3.698 3.960 0.000 0.000 0.369 146 G HA3 -0.262 3.698 3.960 0.000 0.000 0.369 146 G C -0.128 174.830 174.900 0.097 0.000 1.370 146 G CA 0.599 45.739 45.100 0.067 0.000 0.955 146 G HN 0.993 nan 8.290 nan 0.000 0.525 147 L N 0.130 121.422 121.223 0.115 0.000 2.401 147 L HA 0.637 4.977 4.340 0.000 0.000 0.263 147 L C 0.122 177.104 176.870 0.187 0.000 1.004 147 L CA -0.592 54.356 54.840 0.181 0.000 0.881 147 L CB 0.958 43.121 42.059 0.175 0.000 1.219 147 L HN 0.499 nan 8.230 nan 0.000 0.441 148 I N 3.506 124.166 120.570 0.150 0.000 2.529 148 I HA 0.182 4.352 4.170 0.000 0.000 0.284 148 I C 0.214 176.334 176.117 0.005 0.000 1.082 148 I CA -0.015 61.325 61.300 0.068 0.000 1.406 148 I CB 1.147 39.164 38.000 0.029 0.000 1.405 148 I HN 0.657 nan 8.210 nan 0.000 0.548 149 Q N 5.946 125.674 119.800 -0.119 0.000 2.290 149 Q HA 0.247 4.587 4.340 0.000 0.000 0.259 149 Q C -0.147 175.646 176.000 -0.344 0.000 0.941 149 Q CA -0.689 54.854 55.803 -0.433 0.000 0.912 149 Q CB 1.228 29.755 28.738 -0.352 0.000 1.244 149 Q HN 0.563 nan 8.270 nan 0.000 0.441 150 N N 2.882 121.333 118.700 -0.415 0.000 2.422 150 N HA 0.068 4.808 4.740 0.000 0.000 0.181 150 N C 0.729 176.111 175.510 -0.212 0.000 1.080 150 N CA 0.979 53.879 53.050 -0.251 0.000 0.893 150 N CB 0.649 39.010 38.487 -0.210 0.000 0.973 150 N HN 0.939 nan 8.380 nan 0.000 0.456 151 G N 1.849 110.483 108.800 -0.276 0.000 2.176 151 G HA2 -0.237 3.723 3.960 0.000 0.000 0.253 151 G HA3 -0.237 3.723 3.960 0.000 0.000 0.253 151 G C -0.038 174.784 174.900 -0.130 0.000 0.979 151 G CA 0.527 45.507 45.100 -0.201 0.000 0.641 151 G HN 0.531 nan 8.290 nan 0.000 0.530 152 D N -1.760 118.569 120.400 -0.117 0.000 2.720 152 D HA 0.248 4.888 4.640 0.000 0.000 0.285 152 D C 0.588 176.970 176.300 0.137 0.000 1.359 152 D CA -0.875 53.140 54.000 0.025 0.000 0.818 152 D CB -0.867 39.926 40.800 -0.012 0.000 1.108 152 D HN 0.613 nan 8.370 nan 0.000 0.474 153 W N 0.042 121.216 121.300 -0.210 0.000 4.706 153 W HA -0.202 4.458 4.660 0.000 0.000 0.366 153 W C -0.427 175.998 176.519 -0.157 0.000 1.382 153 W CA 0.517 57.712 57.345 -0.251 0.000 0.832 153 W CB -2.469 26.777 29.460 -0.356 0.000 2.504 153 W HN 0.026 nan 8.180 nan 0.000 1.403 154 T N 0.065 114.574 114.554 -0.076 0.000 2.909 154 T HA 0.700 5.050 4.350 0.000 0.000 0.299 154 T C -0.722 173.723 174.700 -0.426 0.000 1.073 154 T CA -0.511 61.547 62.100 -0.069 0.000 0.999 154 T CB 1.656 70.473 68.868 -0.084 0.000 1.098 154 T HN -0.170 nan 8.240 nan 0.000 0.477 155 F N 1.460 121.154 119.950 -0.427 0.000 2.598 155 F HA 0.722 5.249 4.527 0.000 0.000 0.327 155 F C 0.270 175.538 175.800 -0.887 0.000 1.057 155 F CA -0.786 56.822 58.000 -0.652 0.000 0.957 155 F CB 2.102 40.613 39.000 -0.815 0.000 1.278 155 F HN 0.353 nan 8.300 nan 0.000 0.484 156 Q N 0.636 120.284 119.800 -0.254 0.000 2.377 156 Q HA 0.599 4.939 4.340 0.000 0.000 0.279 156 Q C -1.787 174.346 176.000 0.222 0.000 1.049 156 Q CA -0.582 55.235 55.803 0.024 0.000 0.825 156 Q CB 2.764 31.507 28.738 0.008 0.000 1.401 156 Q HN 0.785 nan 8.270 nan 0.000 0.404 157 T N 2.197 116.937 114.554 0.309 0.000 3.047 157 T HA 0.559 4.909 4.350 0.000 0.000 0.340 157 T C -2.109 172.676 174.700 0.141 0.000 1.421 157 T CA -0.398 61.833 62.100 0.219 0.000 1.090 157 T CB 1.088 70.106 68.868 0.251 0.000 1.292 157 T HN 0.428 nan 8.240 nan 0.000 0.480 158 L N 3.851 125.131 121.223 0.096 0.000 2.341 158 L HA 0.815 5.155 4.340 0.000 0.000 0.278 158 L C -0.675 176.228 176.870 0.055 0.000 1.005 158 L CA -0.674 54.203 54.840 0.062 0.000 0.818 158 L CB 2.183 44.286 42.059 0.074 0.000 1.259 158 L HN 0.494 nan 8.230 nan 0.000 0.418 159 V N 4.501 124.441 119.914 0.043 0.000 2.419 159 V HA 0.508 4.628 4.120 0.000 0.000 0.287 159 V C -0.101 176.170 176.094 0.295 0.000 1.017 159 V CA -0.586 61.777 62.300 0.106 0.000 0.844 159 V CB 1.515 33.351 31.823 0.021 0.000 1.011 159 V HN 0.734 nan 8.190 nan 0.000 0.429 160 M N 4.684 124.433 119.600 0.249 0.000 2.598 160 M HA 0.763 5.244 4.480 0.000 0.000 0.317 160 M C -1.266 175.044 176.300 0.017 0.000 1.201 160 M CA -0.941 54.489 55.300 0.217 0.000 0.971 160 M CB 2.161 34.782 32.600 0.034 0.000 1.657 160 M HN 0.462 nan 8.290 nan 0.000 0.470 161 L N 1.561 122.545 121.223 -0.398 0.000 2.287 161 L HA 0.439 4.779 4.340 0.000 0.000 0.287 161 L C -0.357 176.318 176.870 -0.325 0.000 1.022 161 L CA 0.122 54.600 54.840 -0.604 0.000 0.814 161 L CB 1.170 42.444 42.059 -1.307 0.000 1.217 161 L HN 0.919 nan 8.230 nan 0.000 0.420 162 E N 3.540 123.629 120.200 -0.184 0.000 2.129 162 E HA 0.404 4.755 4.350 0.000 0.000 0.283 162 E C -0.959 175.585 176.600 -0.094 0.000 1.080 162 E CA 0.076 56.410 56.400 -0.110 0.000 0.867 162 E CB 0.592 30.256 29.700 -0.060 0.000 1.056 162 E HN 0.751 nan 8.360 nan 0.000 0.404 163 T N 1.867 116.369 114.554 -0.088 0.000 2.775 163 T HA 0.245 4.595 4.350 0.000 0.000 0.320 163 T C -1.640 173.042 174.700 -0.030 0.000 1.597 163 T CA -0.635 61.443 62.100 -0.037 0.000 1.022 163 T CB 1.198 70.074 68.868 0.014 0.000 1.485 163 T HN 0.100 nan 8.240 nan 0.000 0.494 164 V N 3.959 123.879 119.914 0.010 0.000 2.220 164 V HA 0.382 4.502 4.120 0.000 0.000 0.265 164 V C -2.258 173.864 176.094 0.046 0.000 1.078 164 V CA -1.427 60.881 62.300 0.013 0.000 0.872 164 V CB 0.046 31.880 31.823 0.017 0.000 1.121 164 V HN 0.691 nan 8.190 nan 0.000 0.460 165 P HA 0.219 nan 4.420 nan 0.000 0.264 165 P C 0.250 177.599 177.300 0.081 0.000 1.193 165 P CA 0.251 63.389 63.100 0.063 0.000 0.763 165 P CB 0.701 32.327 31.700 -0.124 0.000 0.810 166 R N 1.036 121.616 120.500 0.135 0.000 2.606 166 R HA 0.536 4.876 4.340 0.000 0.000 0.249 166 R C 0.112 176.452 176.300 0.068 0.000 1.127 166 R CA -0.739 55.410 56.100 0.082 0.000 1.133 166 R CB 0.715 31.059 30.300 0.074 0.000 1.243 166 R HN 0.388 nan 8.270 nan 0.000 0.558 167 S N -0.233 115.488 115.700 0.035 0.000 2.554 167 S HA 0.398 4.868 4.470 0.000 0.000 0.278 167 S C -0.248 174.360 174.600 0.013 0.000 1.242 167 S CA -0.042 58.164 58.200 0.011 0.000 1.051 167 S CB 1.545 64.744 63.200 -0.001 0.000 0.986 167 S HN 0.837 nan 8.310 nan 0.000 0.502 168 G N 2.444 111.242 108.800 -0.004 0.000 2.438 168 G HA2 -0.169 3.791 3.960 0.000 0.000 0.272 168 G HA3 -0.169 3.791 3.960 0.000 0.000 0.272 168 G C -0.432 174.480 174.900 0.019 0.000 0.991 168 G CA 0.282 45.380 45.100 -0.004 0.000 1.348 168 G HN 0.719 nan 8.290 nan 0.000 0.483 169 E N 0.373 120.600 120.200 0.044 0.000 2.522 169 E HA 0.359 4.709 4.350 0.000 0.000 0.315 169 E C -0.243 176.431 176.600 0.123 0.000 0.917 169 E CA -0.858 55.583 56.400 0.067 0.000 0.796 169 E CB 1.628 31.402 29.700 0.124 0.000 1.323 169 E HN 0.408 nan 8.360 nan 0.000 0.397 170 V N 4.372 124.315 119.914 0.048 0.000 2.498 170 V HA 0.280 4.400 4.120 0.000 0.000 0.279 170 V C -0.677 175.485 176.094 0.114 0.000 1.048 170 V CA -0.082 62.285 62.300 0.113 0.000 0.967 170 V CB 0.254 32.120 31.823 0.072 0.000 0.988 170 V HN 0.517 nan 8.190 nan 0.000 0.473 171 Y N 2.101 122.532 120.300 0.217 0.000 2.341 171 Y HA 0.601 5.151 4.550 0.000 0.000 0.338 171 Y C 0.579 176.755 175.900 0.459 0.000 0.965 171 Y CA -0.454 57.858 58.100 0.353 0.000 1.108 171 Y CB 2.189 40.888 38.460 0.398 0.000 1.180 171 Y HN 0.607 nan 8.280 nan 0.000 0.458 172 T N 2.480 117.377 114.554 0.571 0.000 2.893 172 T HA 0.393 4.743 4.350 0.000 0.000 0.291 172 T C -1.415 173.359 174.700 0.123 0.000 1.028 172 T CA -0.576 61.760 62.100 0.394 0.000 0.995 172 T CB 1.395 70.492 68.868 0.382 0.000 1.051 172 T HN 0.708 nan 8.240 nan 0.000 0.470 173 c N 3.720 122.192 118.600 -0.214 0.000 2.344 173 c HA 0.551 5.121 4.570 0.000 0.000 0.326 173 c C -0.232 173.633 174.090 -0.375 0.000 1.201 173 c CA -0.428 55.505 56.329 -0.659 0.000 1.410 173 c CB -0.156 41.735 42.510 -1.032 0.000 2.070 173 c HN 0.908 nan 8.230 nan 0.000 0.445 174 Q N 3.557 123.130 119.800 -0.378 0.000 2.241 174 Q HA 0.676 5.016 4.340 0.000 0.000 0.254 174 Q C -1.228 174.642 176.000 -0.215 0.000 0.917 174 Q CA -0.329 55.365 55.803 -0.181 0.000 0.919 174 Q CB 1.879 30.602 28.738 -0.025 0.000 1.237 174 Q HN 0.688 nan 8.270 nan 0.000 0.434 175 V N 3.822 123.647 119.914 -0.149 0.000 2.447 175 V HA 0.249 4.369 4.120 0.000 0.000 0.292 175 V C -0.480 175.561 176.094 -0.088 0.000 1.021 175 V CA -0.652 61.554 62.300 -0.157 0.000 0.850 175 V CB 1.683 33.387 31.823 -0.198 0.000 1.005 175 V HN 0.762 nan 8.190 nan 0.000 0.426 176 E N 3.628 123.785 120.200 -0.071 0.000 2.313 176 E HA 0.472 4.822 4.350 0.000 0.000 0.272 176 E C -1.050 175.558 176.600 0.014 0.000 1.038 176 E CA -0.367 56.017 56.400 -0.027 0.000 0.863 176 E CB 1.127 30.806 29.700 -0.036 0.000 1.060 176 E HN 0.716 nan 8.360 nan 0.000 0.402 177 H N 2.880 121.899 119.070 -0.086 0.000 3.140 177 H HA 0.115 4.671 4.556 0.000 0.000 0.336 177 H C -2.387 172.921 175.328 -0.033 0.000 1.142 177 H CA -1.310 54.687 56.048 -0.085 0.000 1.308 177 H CB 1.985 31.682 29.762 -0.108 0.000 1.970 177 H HN 0.244 nan 8.280 nan 0.000 0.521 178 P HA -0.203 nan 4.420 nan 0.000 0.217 178 P C 1.404 178.720 177.300 0.027 0.000 1.151 178 P CA 2.358 65.343 63.100 -0.192 0.000 0.849 178 P CB 0.164 31.687 31.700 -0.295 0.000 0.787 179 S N -2.011 113.851 115.700 0.270 0.000 2.515 179 S HA -0.018 4.452 4.470 0.000 0.000 0.231 179 S C 0.647 175.379 174.600 0.220 0.000 0.987 179 S CA 0.377 58.766 58.200 0.316 0.000 0.936 179 S CB -1.010 62.458 63.200 0.447 0.000 0.766 179 S HN 0.017 nan 8.310 nan 0.000 0.528 180 L N 1.090 122.421 121.223 0.180 0.000 2.334 180 L HA 0.474 4.814 4.340 0.000 0.000 0.273 180 L C 1.644 178.546 176.870 0.052 0.000 1.013 180 L CA -0.277 54.619 54.840 0.093 0.000 0.816 180 L CB 1.841 43.942 42.059 0.070 0.000 1.278 180 L HN 0.206 nan 8.230 nan 0.000 0.431 181 T N -2.200 112.372 114.554 0.029 0.000 2.837 181 T HA 0.075 4.425 4.350 0.000 0.000 0.248 181 T C 0.795 175.500 174.700 0.010 0.000 1.033 181 T CA 0.292 62.403 62.100 0.018 0.000 1.150 181 T CB 0.105 68.981 68.868 0.012 0.000 0.865 181 T HN 0.469 nan 8.240 nan 0.000 0.425 182 S N 2.982 118.684 115.700 0.003 0.000 2.617 182 S HA 0.616 5.086 4.470 0.000 0.000 0.283 182 S C -2.633 171.966 174.600 -0.001 0.000 1.189 182 S CA -1.094 57.106 58.200 -0.001 0.000 1.036 182 S CB 1.249 64.445 63.200 -0.006 0.000 1.014 182 S HN 0.345 nan 8.310 nan 0.000 0.522 183 P HA 0.192 nan 4.420 nan 0.000 0.271 183 P C -0.705 176.587 177.300 -0.013 0.000 1.218 183 P CA -0.434 62.665 63.100 -0.002 0.000 0.780 183 P CB 0.412 32.118 31.700 0.011 0.000 0.901 184 L N 2.776 123.981 121.223 -0.031 0.000 2.331 184 L HA 0.394 4.734 4.340 0.000 0.000 0.278 184 L C -0.519 176.325 176.870 -0.044 0.000 1.106 184 L CA 0.331 55.143 54.840 -0.047 0.000 0.824 184 L CB 0.520 42.538 42.059 -0.068 0.000 1.142 184 L HN 0.330 nan 8.230 nan 0.000 0.443 185 T N 4.252 118.790 114.554 -0.026 0.000 2.879 185 T HA 0.460 4.810 4.350 0.000 0.000 0.290 185 T C -0.897 173.804 174.700 0.002 0.000 0.993 185 T CA -0.346 61.749 62.100 -0.007 0.000 0.975 185 T CB 1.792 70.681 68.868 0.036 0.000 0.981 185 T HN 0.307 nan 8.240 nan 0.000 0.439 186 V N 3.632 123.542 119.914 -0.007 0.000 2.349 186 V HA 0.396 4.516 4.120 0.000 0.000 0.284 186 V C 0.045 176.210 176.094 0.117 0.000 1.014 186 V CA -0.813 61.509 62.300 0.038 0.000 0.826 186 V CB 1.382 33.205 31.823 -0.000 0.000 1.009 186 V HN 0.881 nan 8.190 nan 0.000 0.431 187 E N 4.789 125.087 120.200 0.163 0.000 2.174 187 E HA 0.357 4.708 4.350 0.000 0.000 0.282 187 E C -1.556 175.233 176.600 0.314 0.000 0.992 187 E CA -0.664 55.875 56.400 0.231 0.000 0.803 187 E CB 1.415 31.210 29.700 0.159 0.000 1.090 187 E HN 0.666 nan 8.360 nan 0.000 0.396 188 W N 6.515 127.927 121.300 0.186 0.000 2.728 188 W HA 0.320 4.980 4.660 0.000 0.000 0.324 188 W C 0.011 176.653 176.519 0.205 0.000 1.012 188 W CA -0.557 56.887 57.345 0.164 0.000 1.279 188 W CB 1.025 30.581 29.460 0.159 0.000 1.289 188 W HN 0.664 nan 8.180 nan 0.000 0.418 189 R N 3.383 123.675 120.500 -0.346 0.000 2.054 189 R HA 0.560 4.900 4.340 0.000 0.000 0.223 189 R C 0.415 176.275 176.300 -0.734 0.000 1.176 189 R CA 1.266 57.210 56.100 -0.260 0.000 0.934 189 R CB -0.089 30.104 30.300 -0.178 0.000 0.828 189 R HN 0.389 nan 8.270 nan 0.000 0.441 190 A N 0.000 122.199 122.820 -1.034 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 51.487 52.037 -0.917 0.000 0.836 190 A CB 0.000 18.795 19.000 -0.341 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486