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 1u3h_1_H DATA FIRST_RESID 1 DATA SEQUENCE GDSERHFVVQ FQPFcYFTNG TQRIRYVTRY IYNREEYLRF DSDVGEYRAV DATA SEQUENCE TELGRPDAEY YNKQXXYLER TRAELDTVcR YNYETEVPTS LRRLEQPNVV DATA SEQUENCE ISLSRTEALN HHNTLVcSVT DFYPAKIKVR WFRNGQEETV GVSSTQLIRN DATA SEQUENCE GDWTFQVLVM LEMTPRRGEV YTcHVEHPSL KSPITVEWRA 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 0.000 174.982 174.900 0.137 0.000 0.946 1 G CA 0.000 45.262 45.100 0.270 0.000 0.502 2 D N 0.696 121.163 120.400 0.112 0.000 2.110 2 D HA -0.040 4.600 4.640 -0.000 0.000 0.202 2 D C 2.298 178.628 176.300 0.049 0.000 0.975 2 D CA 1.951 55.993 54.000 0.070 0.000 0.839 2 D CB 0.495 41.331 40.800 0.061 0.000 0.996 2 D HN 0.524 nan 8.370 nan 0.000 0.464 3 S N -1.626 114.097 115.700 0.038 0.000 3.084 3 S HA 0.105 4.575 4.470 -0.000 0.000 0.262 3 S C 1.247 175.854 174.600 0.011 0.000 1.081 3 S CA -0.329 57.885 58.200 0.023 0.000 0.855 3 S CB 1.333 64.543 63.200 0.017 0.000 0.857 3 S HN -0.080 nan 8.310 nan 0.000 0.449 4 E N 1.251 121.448 120.200 -0.006 0.000 2.712 4 E HA 0.265 4.615 4.350 -0.000 0.000 0.221 4 E C -0.773 175.784 176.600 -0.072 0.000 0.943 4 E CA -0.107 56.278 56.400 -0.025 0.000 1.259 4 E CB 0.793 30.474 29.700 -0.032 0.000 1.167 4 E HN 0.489 nan 8.360 nan 0.000 0.569 5 R N 1.020 121.462 120.500 -0.097 0.000 2.483 5 R HA 0.061 4.401 4.340 -0.000 0.000 0.329 5 R C -0.035 175.922 176.300 -0.572 0.000 0.961 5 R CA 0.269 56.187 56.100 -0.303 0.000 1.041 5 R CB -0.244 29.973 30.300 -0.139 0.000 0.930 5 R HN 0.037 nan 8.270 nan 0.000 0.413 6 H N 2.797 121.435 119.070 -0.721 0.000 2.457 6 H HA 0.414 4.970 4.556 -0.000 0.000 0.335 6 H C -1.101 173.737 175.328 -0.818 0.000 1.115 6 H CA -0.612 55.085 56.048 -0.585 0.000 1.219 6 H CB 0.593 30.192 29.762 -0.272 0.000 1.471 6 H HN 0.351 nan 8.280 nan 0.000 0.491 7 F N 3.300 123.017 119.950 -0.390 0.000 2.577 7 F HA 0.643 5.170 4.527 -0.000 0.000 0.318 7 F C -0.666 174.958 175.800 -0.293 0.000 1.065 7 F CA -0.966 56.891 58.000 -0.238 0.000 0.929 7 F CB 1.806 40.759 39.000 -0.078 0.000 1.237 7 F HN 0.410 nan 8.300 nan 0.000 0.468 8 V N 1.675 121.571 119.914 -0.031 0.000 3.264 8 V HA 0.849 4.969 4.120 -0.000 0.000 0.294 8 V C -1.833 174.261 176.094 0.000 0.000 1.429 8 V CA -0.740 61.553 62.300 -0.012 0.000 1.053 8 V CB 2.498 34.329 31.823 0.014 0.000 1.128 8 V HN 0.840 nan 8.190 nan 0.000 0.452 9 V N 1.903 121.872 119.914 0.091 0.000 3.040 9 V HA 0.804 4.924 4.120 -0.000 0.000 0.312 9 V C -1.201 174.973 176.094 0.133 0.000 1.115 9 V CA -0.614 61.792 62.300 0.176 0.000 0.998 9 V CB 2.052 34.032 31.823 0.263 0.000 1.042 9 V HN 0.961 nan 8.190 nan 0.000 0.433 10 Q N 1.776 121.662 119.800 0.144 0.000 2.271 10 Q HA 0.538 4.878 4.340 -0.000 0.000 0.268 10 Q C -2.013 174.029 176.000 0.070 0.000 1.021 10 Q CA -0.324 55.532 55.803 0.089 0.000 0.802 10 Q CB 3.096 31.864 28.738 0.050 0.000 1.282 10 Q HN 0.826 nan 8.270 nan 0.000 0.431 11 F N 2.634 122.511 119.950 -0.121 0.000 2.426 11 F HA 0.352 4.879 4.527 -0.000 0.000 0.348 11 F C -0.773 174.912 175.800 -0.191 0.000 1.124 11 F CA -0.239 57.608 58.000 -0.255 0.000 1.008 11 F CB 1.186 40.021 39.000 -0.275 0.000 1.139 11 F HN 0.388 nan 8.300 nan 0.000 0.452 12 Q N 8.678 127.999 119.800 -0.799 0.000 2.464 12 Q HA 0.322 4.662 4.340 -0.000 0.000 0.256 12 Q C -2.662 172.796 176.000 -0.904 0.000 1.020 12 Q CA -2.027 53.362 55.803 -0.690 0.000 0.716 12 Q CB 2.127 30.739 28.738 -0.210 0.000 1.230 12 Q HN 0.397 nan 8.270 nan 0.000 0.494 13 P HA 0.353 nan 4.420 nan 0.000 0.288 13 P C -1.067 175.792 177.300 -0.734 0.000 1.267 13 P CA -0.328 62.380 63.100 -0.654 0.000 0.815 13 P CB 0.839 32.337 31.700 -0.337 0.000 0.989 14 F N 1.124 120.959 119.950 -0.191 0.000 2.556 14 F HA 0.352 4.879 4.527 -0.000 0.000 0.314 14 F C -0.106 175.547 175.800 -0.245 0.000 1.106 14 F CA -0.460 57.350 58.000 -0.317 0.000 0.911 14 F CB 1.643 40.343 39.000 -0.499 0.000 1.190 14 F HN 0.218 nan 8.300 nan 0.000 0.448 15 c N 3.236 121.703 118.600 -0.222 0.000 2.335 15 c HA 0.429 4.999 4.570 -0.000 0.000 0.318 15 c C -0.897 172.789 174.090 -0.673 0.000 1.150 15 c CA -1.101 55.024 56.329 -0.340 0.000 1.466 15 c CB -0.883 41.432 42.510 -0.325 0.000 2.024 15 c HN 0.581 nan 8.230 nan 0.000 0.429 16 Y N 2.704 122.828 120.300 -0.293 0.000 2.504 16 Y HA 0.462 5.012 4.550 -0.000 0.000 0.351 16 Y C 0.225 175.939 175.900 -0.311 0.000 0.988 16 Y CA -0.214 57.766 58.100 -0.200 0.000 1.239 16 Y CB 0.053 38.471 38.460 -0.070 0.000 1.128 16 Y HN 0.523 nan 8.280 nan 0.000 0.525 17 F N 1.391 121.471 119.950 0.217 0.000 2.404 17 F HA 0.555 5.082 4.527 -0.000 0.000 0.339 17 F C 0.373 176.234 175.800 0.101 0.000 1.105 17 F CA -0.700 57.365 58.000 0.110 0.000 1.087 17 F CB 1.581 40.644 39.000 0.105 0.000 1.143 17 F HN 0.205 nan 8.300 nan 0.000 0.491 18 T N 3.361 118.046 114.554 0.219 0.000 2.881 18 T HA 0.226 4.576 4.350 -0.000 0.000 0.290 18 T C -0.516 174.239 174.700 0.092 0.000 1.000 18 T CA -0.919 61.264 62.100 0.138 0.000 0.978 18 T CB 1.104 70.025 68.868 0.088 0.000 0.997 18 T HN 0.674 nan 8.240 nan 0.000 0.443 19 N N 2.503 121.252 118.700 0.082 0.000 2.614 19 N HA -0.235 4.505 4.740 -0.000 0.000 0.276 19 N C 0.825 176.350 175.510 0.024 0.000 1.119 19 N CA 1.801 54.883 53.050 0.053 0.000 0.742 19 N CB -1.051 37.458 38.487 0.037 0.000 0.900 19 N HN 1.378 nan 8.380 nan 0.000 0.549 20 G N 1.678 110.489 108.800 0.019 0.000 2.561 20 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.289 20 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.289 20 G C 0.693 175.396 174.900 -0.329 0.000 1.169 20 G CA 1.731 46.770 45.100 -0.102 0.000 0.980 20 G HN 1.283 nan 8.290 nan 0.000 0.550 21 T N -1.296 113.097 114.554 -0.269 0.000 3.134 21 T HA 0.420 4.770 4.350 -0.000 0.000 0.260 21 T C 1.696 176.374 174.700 -0.036 0.000 1.027 21 T CA 1.110 63.092 62.100 -0.197 0.000 0.913 21 T CB 0.714 69.465 68.868 -0.194 0.000 1.046 21 T HN 0.637 nan 8.240 nan 0.000 0.553 22 Q N 1.434 121.222 119.800 -0.020 0.000 1.891 22 Q HA -0.014 4.326 4.340 -0.000 0.000 0.214 22 Q C 1.274 177.290 176.000 0.026 0.000 0.995 22 Q CA 1.042 56.850 55.803 0.008 0.000 0.866 22 Q CB -0.018 28.727 28.738 0.011 0.000 0.931 22 Q HN 0.431 nan 8.270 nan 0.000 0.422 23 R N 0.800 121.322 120.500 0.036 0.000 2.308 23 R HA 0.387 4.727 4.340 -0.000 0.000 0.305 23 R C -1.038 175.298 176.300 0.060 0.000 1.053 23 R CA 0.074 56.199 56.100 0.042 0.000 0.957 23 R CB 0.379 30.701 30.300 0.037 0.000 1.022 23 R HN 0.214 nan 8.270 nan 0.000 0.461 24 I N 4.744 125.343 120.570 0.049 0.000 2.529 24 I HA 0.277 4.447 4.170 -0.000 0.000 0.284 24 I C -0.608 175.538 176.117 0.049 0.000 1.088 24 I CA -0.633 60.682 61.300 0.025 0.000 1.062 24 I CB 2.043 40.065 38.000 0.036 0.000 1.218 24 I HN 0.557 nan 8.210 nan 0.000 0.442 25 R N 5.391 125.934 120.500 0.073 0.000 2.338 25 R HA 0.420 4.760 4.340 -0.000 0.000 0.317 25 R C -1.797 174.666 176.300 0.271 0.000 0.968 25 R CA -0.534 55.653 56.100 0.145 0.000 0.849 25 R CB 1.465 31.821 30.300 0.093 0.000 1.128 25 R HN 0.505 nan 8.270 nan 0.000 0.448 26 Y N 4.891 125.266 120.300 0.125 0.000 2.334 26 Y HA 0.426 4.976 4.550 -0.000 0.000 0.336 26 Y C -1.451 174.595 175.900 0.243 0.000 0.960 26 Y CA -0.746 57.452 58.100 0.163 0.000 1.164 26 Y CB 1.231 39.795 38.460 0.173 0.000 1.155 26 Y HN 0.263 nan 8.280 nan 0.000 0.478 27 V N 5.384 125.278 119.914 -0.033 0.000 2.604 27 V HA 0.536 4.656 4.120 -0.000 0.000 0.305 27 V C -0.392 175.611 176.094 -0.151 0.000 1.043 27 V CA -0.719 61.545 62.300 -0.060 0.000 0.888 27 V CB 2.087 33.995 31.823 0.142 0.000 0.995 27 V HN 0.791 nan 8.190 nan 0.000 0.429 28 T N 5.045 119.562 114.554 -0.062 0.000 2.809 28 T HA 0.526 4.876 4.350 -0.000 0.000 0.284 28 T C -0.441 174.349 174.700 0.150 0.000 0.992 28 T CA -0.538 61.559 62.100 -0.006 0.000 0.957 28 T CB 0.668 69.677 68.868 0.234 0.000 0.942 28 T HN 0.595 nan 8.240 nan 0.000 0.439 29 R N 2.640 123.122 120.500 -0.030 0.000 2.437 29 R HA 0.448 4.788 4.340 -0.000 0.000 0.310 29 R C -1.362 174.893 176.300 -0.076 0.000 0.955 29 R CA -0.785 55.340 56.100 0.043 0.000 0.851 29 R CB 1.506 31.834 30.300 0.045 0.000 1.161 29 R HN 0.502 nan 8.270 nan 0.000 0.446 30 Y N 3.076 123.288 120.300 -0.147 0.000 2.369 30 Y HA 0.360 4.910 4.550 -0.000 0.000 0.337 30 Y C -0.081 175.452 175.900 -0.613 0.000 0.961 30 Y CA -0.810 57.092 58.100 -0.331 0.000 1.186 30 Y CB 0.898 39.031 38.460 -0.545 0.000 1.139 30 Y HN 0.368 nan 8.280 nan 0.000 0.494 31 I N 3.350 123.835 120.570 -0.142 0.000 2.493 31 I HA 0.177 4.347 4.170 -0.000 0.000 0.298 31 I C 0.284 176.616 176.117 0.358 0.000 0.998 31 I CA -0.735 60.593 61.300 0.046 0.000 1.137 31 I CB 1.060 39.097 38.000 0.063 0.000 1.310 31 I HN 0.557 nan 8.210 nan 0.000 0.445 32 Y N 5.574 126.114 120.300 0.401 0.000 2.280 32 Y HA 0.117 4.667 4.550 -0.000 0.000 0.267 32 Y C 1.496 177.535 175.900 0.232 0.000 1.070 32 Y CA 1.416 59.748 58.100 0.386 0.000 1.079 32 Y CB -0.033 38.614 38.460 0.313 0.000 1.026 32 Y HN 0.570 nan 8.280 nan 0.000 0.479 33 N N -0.413 118.115 118.700 -0.286 0.000 2.523 33 N HA 0.053 4.793 4.740 -0.000 0.000 0.209 33 N C 1.179 176.650 175.510 -0.066 0.000 1.039 33 N CA 1.055 53.902 53.050 -0.337 0.000 1.002 33 N CB 0.033 38.305 38.487 -0.357 0.000 1.270 33 N HN 0.221 nan 8.380 nan 0.000 0.481 34 R N 0.661 121.165 120.500 0.008 0.000 2.549 34 R HA 0.255 4.595 4.340 -0.000 0.000 0.361 34 R C -0.650 175.697 176.300 0.077 0.000 0.969 34 R CA -0.012 56.111 56.100 0.037 0.000 1.158 34 R CB 0.649 30.964 30.300 0.026 0.000 1.456 34 R HN 0.062 nan 8.270 nan 0.000 0.540 35 E N 1.079 121.360 120.200 0.134 0.000 2.151 35 E HA 0.082 4.432 4.350 -0.000 0.000 0.275 35 E C -1.271 175.447 176.600 0.197 0.000 0.936 35 E CA -0.521 55.983 56.400 0.174 0.000 0.777 35 E CB 1.239 31.079 29.700 0.233 0.000 1.108 35 E HN 0.242 nan 8.360 nan 0.000 0.401 36 E N 4.589 124.858 120.200 0.115 0.000 2.180 36 E HA -0.007 4.343 4.350 -0.000 0.000 0.283 36 E C -0.265 176.391 176.600 0.094 0.000 1.061 36 E CA -0.133 56.295 56.400 0.046 0.000 0.861 36 E CB 0.359 30.072 29.700 0.021 0.000 1.056 36 E HN 0.632 nan 8.360 nan 0.000 0.407 37 Y N 3.647 124.033 120.300 0.143 0.000 2.535 37 Y HA 0.326 4.876 4.550 0.000 0.000 0.266 37 Y C -0.389 175.545 175.900 0.057 0.000 1.088 37 Y CA -0.603 57.553 58.100 0.094 0.000 1.285 37 Y CB 0.364 38.877 38.460 0.088 0.000 1.166 37 Y HN 0.380 nan 8.280 nan 0.000 0.525 38 L N 1.158 122.275 121.223 -0.177 0.000 2.327 38 L HA 0.716 5.056 4.340 -0.000 0.000 0.258 38 L C -1.030 175.857 176.870 0.028 0.000 1.024 38 L CA -1.367 53.434 54.840 -0.064 0.000 0.825 38 L CB 2.348 44.255 42.059 -0.253 0.000 1.386 38 L HN 0.240 nan 8.230 nan 0.000 0.417 39 R N 2.561 123.142 120.500 0.136 0.000 2.633 39 R HA 0.317 4.657 4.340 -0.000 0.000 0.255 39 R C -2.333 174.117 176.300 0.250 0.000 1.106 39 R CA -0.562 55.675 56.100 0.229 0.000 0.959 39 R CB 1.052 31.406 30.300 0.090 0.000 1.259 39 R HN 0.571 nan 8.270 nan 0.000 0.453 40 F N 3.694 123.699 119.950 0.092 0.000 2.443 40 F HA 0.507 5.034 4.527 -0.000 0.000 0.335 40 F C -0.994 174.711 175.800 -0.157 0.000 1.104 40 F CA -0.458 57.415 58.000 -0.212 0.000 1.013 40 F CB 1.534 40.164 39.000 -0.617 0.000 1.136 40 F HN 0.433 nan 8.300 nan 0.000 0.470 41 D N 3.230 122.879 120.400 -1.252 0.000 2.686 41 D HA 0.124 4.764 4.640 -0.000 0.000 0.249 41 D C 0.612 176.354 176.300 -0.930 0.000 1.260 41 D CA 0.052 53.594 54.000 -0.764 0.000 0.910 41 D CB 2.127 42.694 40.800 -0.388 0.000 1.323 41 D HN 0.647 nan 8.370 nan 0.000 0.561 42 S N 2.899 118.323 115.700 -0.459 0.000 2.402 42 S HA -0.235 4.235 4.470 -0.000 0.000 0.233 42 S C 1.198 175.724 174.600 -0.124 0.000 1.030 42 S CA 1.248 59.389 58.200 -0.098 0.000 1.003 42 S CB -0.021 63.306 63.200 0.213 0.000 0.813 42 S HN 0.418 nan 8.310 nan 0.000 0.477 43 D N 0.806 121.121 120.400 -0.141 0.000 2.178 43 D HA 0.024 4.664 4.640 -0.000 0.000 0.202 43 D C 1.891 178.115 176.300 -0.127 0.000 0.974 43 D CA 0.814 54.750 54.000 -0.106 0.000 0.841 43 D CB -0.188 40.551 40.800 -0.102 0.000 0.953 43 D HN 0.376 nan 8.370 nan 0.000 0.478 44 V N -1.010 118.781 119.914 -0.205 0.000 2.500 44 V HA 0.173 4.293 4.120 -0.000 0.000 0.243 44 V C 1.751 177.749 176.094 -0.160 0.000 1.039 44 V CA 1.229 63.424 62.300 -0.174 0.000 1.053 44 V CB -0.042 31.658 31.823 -0.205 0.000 0.695 44 V HN 0.393 nan 8.190 nan 0.000 0.463 45 G N 0.977 109.617 108.800 -0.266 0.000 2.131 45 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.223 45 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.223 45 G C 0.051 174.951 174.900 0.000 0.000 0.990 45 G CA 0.411 45.450 45.100 -0.102 0.000 0.671 45 G HN 0.761 nan 8.290 nan 0.000 0.521 46 E N -1.208 118.878 120.200 -0.190 0.000 2.392 46 E HA 0.402 4.752 4.350 -0.000 0.000 0.281 46 E C -1.385 175.236 176.600 0.035 0.000 1.088 46 E CA -1.073 55.377 56.400 0.084 0.000 0.850 46 E CB 0.327 30.096 29.700 0.114 0.000 1.267 46 E HN 0.143 nan 8.360 nan 0.000 0.438 47 Y N 1.601 122.083 120.300 0.303 0.000 2.496 47 Y HA 0.263 4.813 4.550 0.000 0.000 0.334 47 Y C 0.624 176.569 175.900 0.074 0.000 1.080 47 Y CA 0.190 58.412 58.100 0.204 0.000 1.355 47 Y CB 0.597 39.189 38.460 0.220 0.000 1.193 47 Y HN 0.144 nan 8.280 nan 0.000 0.523 48 R N 2.068 122.674 120.500 0.177 0.000 2.740 48 R HA 0.706 5.046 4.340 -0.000 0.000 0.282 48 R C -0.751 175.594 176.300 0.075 0.000 0.969 48 R CA -1.194 54.961 56.100 0.091 0.000 0.918 48 R CB 1.904 32.223 30.300 0.032 0.000 1.175 48 R HN 0.682 nan 8.270 nan 0.000 0.464 49 A N 2.161 125.015 122.820 0.058 0.000 2.354 49 A HA 0.252 4.572 4.320 -0.000 0.000 0.281 49 A C 1.142 178.759 177.584 0.056 0.000 1.174 49 A CA -0.471 51.600 52.037 0.057 0.000 0.828 49 A CB 0.503 19.532 19.000 0.048 0.000 1.099 49 A HN 0.536 nan 8.150 nan 0.000 0.516 50 V N 2.410 122.366 119.914 0.069 0.000 2.488 50 V HA -0.004 4.116 4.120 -0.000 0.000 0.246 50 V C 1.472 177.605 176.094 0.065 0.000 1.046 50 V CA 2.200 64.534 62.300 0.057 0.000 1.053 50 V CB -0.783 31.073 31.823 0.055 0.000 0.679 50 V HN 1.047 nan 8.190 nan 0.000 0.458 51 T N -4.241 110.369 114.554 0.093 0.000 2.883 51 T HA 0.305 4.655 4.350 -0.000 0.000 0.296 51 T C 0.715 175.455 174.700 0.067 0.000 1.117 51 T CA -0.261 61.888 62.100 0.081 0.000 1.006 51 T CB 2.156 71.085 68.868 0.102 0.000 1.191 51 T HN 0.040 nan 8.240 nan 0.000 0.508 52 E N 0.269 120.494 120.200 0.042 0.000 2.208 52 E HA -0.201 4.149 4.350 -0.000 0.000 0.202 52 E C 1.526 178.126 176.600 0.001 0.000 1.014 52 E CA 1.493 57.904 56.400 0.019 0.000 0.819 52 E CB -0.213 29.493 29.700 0.011 0.000 0.735 52 E HN 0.731 nan 8.360 nan 0.000 0.469 53 L N -0.346 120.881 121.223 0.007 0.000 2.265 53 L HA -0.078 4.262 4.340 -0.000 0.000 0.215 53 L C 1.991 178.802 176.870 -0.098 0.000 1.117 53 L CA 1.267 56.068 54.840 -0.065 0.000 0.782 53 L CB -0.238 41.788 42.059 -0.056 0.000 0.914 53 L HN 0.197 nan 8.230 nan 0.000 0.441 54 G N -1.765 107.059 108.800 0.039 0.000 3.233 54 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.234 54 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.234 54 G C 1.326 176.237 174.900 0.018 0.000 1.137 54 G CA -0.311 44.841 45.100 0.085 0.000 0.763 54 G HN 0.145 nan 8.290 nan 0.000 0.549 55 R N 1.246 121.746 120.500 0.001 0.000 2.094 55 R HA -0.054 4.286 4.340 -0.000 0.000 0.239 55 R C -0.144 176.156 176.300 0.000 0.000 1.137 55 R CA 1.737 57.839 56.100 0.004 0.000 0.943 55 R CB -0.992 29.306 30.300 -0.003 0.000 0.850 55 R HN 0.267 nan 8.270 nan 0.000 0.433 56 P HA -0.083 nan 4.420 nan 0.000 0.223 56 P C 0.020 177.337 177.300 0.028 0.000 1.144 56 P CA 1.240 64.331 63.100 -0.015 0.000 0.783 56 P CB 0.127 31.793 31.700 -0.056 0.000 0.771 57 D N -1.498 118.913 120.400 0.018 0.000 2.324 57 D HA 0.085 4.725 4.640 -0.000 0.000 0.212 57 D C 1.935 178.294 176.300 0.098 0.000 0.984 57 D CA 0.644 54.693 54.000 0.080 0.000 0.885 57 D CB -0.379 40.300 40.800 -0.202 0.000 0.996 57 D HN -0.035 nan 8.370 nan 0.000 0.505 58 A N 1.981 124.814 122.820 0.022 0.000 1.870 58 A HA -0.334 3.986 4.320 -0.000 0.000 0.219 58 A C 2.072 179.746 177.584 0.150 0.000 1.286 58 A CA 2.356 54.437 52.037 0.073 0.000 0.682 58 A CB -0.999 18.044 19.000 0.071 0.000 0.844 58 A HN 0.291 nan 8.150 nan 0.000 0.460 59 E N -1.823 118.456 120.200 0.132 0.000 2.026 59 E HA -0.302 4.048 4.350 -0.000 0.000 0.206 59 E C 1.957 178.641 176.600 0.140 0.000 1.028 59 E CA 2.008 58.483 56.400 0.125 0.000 0.845 59 E CB -0.465 29.297 29.700 0.103 0.000 0.772 59 E HN 0.642 nan 8.360 nan 0.000 0.462 60 Y N -0.044 120.289 120.300 0.056 0.000 2.102 60 Y HA -0.323 4.227 4.550 0.000 0.000 0.280 60 Y C 2.089 177.951 175.900 -0.063 0.000 1.178 60 Y CA 2.250 60.347 58.100 -0.005 0.000 1.146 60 Y CB -0.623 37.848 38.460 0.018 0.000 0.968 60 Y HN 0.248 nan 8.280 nan 0.000 0.504 61 Y N 0.248 120.466 120.300 -0.137 0.000 2.293 61 Y HA -0.208 4.342 4.550 -0.000 0.000 0.291 61 Y C 2.359 178.226 175.900 -0.055 0.000 1.137 61 Y CA 1.688 59.665 58.100 -0.206 0.000 1.202 61 Y CB -0.605 37.574 38.460 -0.469 0.000 0.990 61 Y HN 0.239 nan 8.280 nan 0.000 0.537 62 N N -0.038 118.785 118.700 0.204 0.000 2.396 62 N HA -0.097 4.643 4.740 -0.000 0.000 0.180 62 N C 1.442 176.975 175.510 0.038 0.000 1.028 62 N CA 0.915 54.100 53.050 0.225 0.000 0.893 62 N CB -0.001 38.611 38.487 0.208 0.000 0.967 62 N HN 0.450 nan 8.380 nan 0.000 0.440 63 K N 0.574 120.900 120.400 -0.123 0.000 2.020 63 K HA 0.027 4.347 4.320 -0.000 0.000 0.206 63 K C 0.962 177.364 176.600 -0.329 0.000 1.038 63 K CA 0.547 56.713 56.287 -0.202 0.000 0.947 63 K CB -0.005 32.346 32.500 -0.248 0.000 0.744 63 K HN 0.089 nan 8.250 nan 0.000 0.442 68 L N 1.135 122.522 121.223 0.274 0.000 2.030 68 L HA -0.367 3.973 4.340 -0.000 0.000 0.222 68 L C 2.369 179.285 176.870 0.077 0.000 1.082 68 L CA 2.634 57.588 54.840 0.190 0.000 0.785 68 L CB -0.131 42.032 42.059 0.174 0.000 0.895 68 L HN 0.435 nan 8.230 nan 0.000 0.439 69 E N -0.876 119.363 120.200 0.064 0.000 2.110 69 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 69 E C 2.314 178.929 176.600 0.025 0.000 0.988 69 E CA 0.813 57.237 56.400 0.039 0.000 0.804 69 E CB 0.164 29.880 29.700 0.027 0.000 0.745 69 E HN 0.411 nan 8.360 nan 0.000 0.458 70 R N -0.368 120.158 120.500 0.044 0.000 2.057 70 R HA -0.047 4.293 4.340 -0.000 0.000 0.229 70 R C 2.460 178.759 176.300 -0.002 0.000 1.136 70 R CA 1.619 57.740 56.100 0.034 0.000 0.952 70 R CB -0.798 29.547 30.300 0.075 0.000 0.848 70 R HN 0.164 nan 8.270 nan 0.000 0.430 71 T N 1.386 115.919 114.554 -0.035 0.000 2.720 71 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 71 T C 1.906 176.469 174.700 -0.228 0.000 1.037 71 T CA 1.443 63.443 62.100 -0.167 0.000 1.144 71 T CB -0.186 68.372 68.868 -0.516 0.000 0.864 71 T HN 0.297 nan 8.240 nan 0.000 0.444 72 R N 1.090 121.441 120.500 -0.248 0.000 2.091 72 R HA -0.042 4.298 4.340 -0.000 0.000 0.238 72 R C 2.834 179.146 176.300 0.021 0.000 1.136 72 R CA 1.416 57.501 56.100 -0.025 0.000 0.959 72 R CB -0.574 29.769 30.300 0.070 0.000 0.856 72 R HN 0.386 nan 8.270 nan 0.000 0.437 73 A N 1.393 124.206 122.820 -0.011 0.000 1.940 73 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 73 A C 1.874 179.421 177.584 -0.063 0.000 1.176 73 A CA 1.521 53.547 52.037 -0.017 0.000 0.631 73 A CB -0.416 18.576 19.000 -0.014 0.000 0.814 73 A HN 0.365 nan 8.150 nan 0.000 0.446 74 E N -0.490 119.648 120.200 -0.104 0.000 2.219 74 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 74 E C 1.830 178.201 176.600 -0.381 0.000 0.998 74 E CA 1.041 57.314 56.400 -0.211 0.000 0.818 74 E CB -0.398 29.180 29.700 -0.205 0.000 0.741 74 E HN 0.689 nan 8.360 nan 0.000 0.477 75 L N 0.863 121.857 121.223 -0.382 0.000 2.189 75 L HA -0.250 4.090 4.340 -0.000 0.000 0.214 75 L C 1.509 178.313 176.870 -0.110 0.000 1.097 75 L CA 1.500 56.157 54.840 -0.305 0.000 0.764 75 L CB 0.079 42.131 42.059 -0.012 0.000 0.900 75 L HN 0.085 nan 8.230 nan 0.000 0.436 76 D N -1.718 118.648 120.400 -0.056 0.000 2.566 76 D HA -0.060 4.580 4.640 -0.000 0.000 0.253 76 D C 2.058 178.385 176.300 0.045 0.000 0.992 76 D CA 1.585 55.597 54.000 0.020 0.000 0.940 76 D CB 0.031 40.848 40.800 0.027 0.000 1.095 76 D HN 0.406 nan 8.370 nan 0.000 0.480 77 T N -1.010 113.536 114.554 -0.014 0.000 3.072 77 T HA 0.011 4.361 4.350 -0.000 0.000 0.266 77 T C 1.813 176.501 174.700 -0.019 0.000 1.127 77 T CA 0.741 62.813 62.100 -0.046 0.000 1.107 77 T CB 0.047 68.856 68.868 -0.098 0.000 0.910 77 T HN -0.096 nan 8.240 nan 0.000 0.513 78 V N -0.415 119.501 119.914 0.004 0.000 3.097 78 V HA 0.101 4.221 4.120 -0.000 0.000 0.223 78 V C 2.874 179.057 176.094 0.149 0.000 1.199 78 V CA 0.341 62.676 62.300 0.058 0.000 1.260 78 V CB -0.561 31.236 31.823 -0.044 0.000 1.155 78 V HN 0.498 nan 8.190 nan 0.000 0.509 79 c N 0.773 119.402 118.600 0.049 0.000 2.440 79 c HA -0.172 4.398 4.570 -0.000 0.000 0.282 79 c C 2.884 177.233 174.090 0.431 0.000 1.223 79 c CA 1.976 58.446 56.329 0.234 0.000 1.744 79 c CB -1.056 41.456 42.510 0.003 0.000 2.061 79 c HN 0.606 nan 8.230 nan 0.000 0.456 80 R N -0.625 120.050 120.500 0.290 0.000 2.091 80 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 80 R C 2.267 178.695 176.300 0.212 0.000 1.136 80 R CA 2.099 58.345 56.100 0.244 0.000 0.959 80 R CB -0.687 29.702 30.300 0.148 0.000 0.856 80 R HN 0.697 nan 8.270 nan 0.000 0.437 81 Y N 1.491 121.853 120.300 0.103 0.000 2.114 81 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 81 Y C 1.876 177.829 175.900 0.088 0.000 1.143 81 Y CA 2.129 60.274 58.100 0.076 0.000 1.135 81 Y CB -0.401 38.086 38.460 0.045 0.000 0.980 81 Y HN 0.160 nan 8.280 nan 0.000 0.499 82 N N -0.479 118.326 118.700 0.174 0.000 2.149 82 N HA -0.247 4.493 4.740 -0.000 0.000 0.188 82 N C 1.421 176.918 175.510 -0.023 0.000 1.019 82 N CA 1.459 54.551 53.050 0.070 0.000 0.857 82 N CB -0.942 37.661 38.487 0.193 0.000 0.997 82 N HN 0.522 nan 8.380 nan 0.000 0.426 83 Y N 1.939 122.165 120.300 -0.123 0.000 2.688 83 Y HA -0.114 4.436 4.550 -0.000 0.000 0.311 83 Y C 1.167 176.918 175.900 -0.248 0.000 1.185 83 Y CA 0.294 58.211 58.100 -0.304 0.000 1.336 83 Y CB -0.324 37.749 38.460 -0.645 0.000 1.015 83 Y HN -0.066 nan 8.280 nan 0.000 0.522 84 E N -0.638 119.388 120.200 -0.290 0.000 2.792 84 E HA -0.389 3.961 4.350 -0.000 0.000 0.280 84 E C 1.963 178.410 176.600 -0.256 0.000 1.152 84 E CA 2.891 59.066 56.400 -0.376 0.000 1.431 84 E CB -0.847 28.334 29.700 -0.865 0.000 1.258 84 E HN 0.667 nan 8.360 nan 0.000 0.375 85 T N -4.459 109.959 114.554 -0.226 0.000 2.999 85 T HA 0.145 4.495 4.350 -0.000 0.000 0.247 85 T C 1.407 176.012 174.700 -0.159 0.000 1.012 85 T CA 0.236 62.245 62.100 -0.152 0.000 1.048 85 T CB 0.164 68.976 68.868 -0.092 0.000 1.020 85 T HN -0.045 nan 8.240 nan 0.000 0.478 86 E N 1.599 121.666 120.200 -0.221 0.000 2.051 86 E HA 0.070 4.420 4.350 -0.000 0.000 0.189 86 E C 2.472 178.897 176.600 -0.291 0.000 0.979 86 E CA 0.666 56.896 56.400 -0.284 0.000 0.803 86 E CB -0.737 28.668 29.700 -0.492 0.000 0.761 86 E HN 0.330 nan 8.360 nan 0.000 0.451 87 V N 2.653 122.378 119.914 -0.316 0.000 2.278 87 V HA -0.204 3.916 4.120 -0.000 0.000 0.251 87 V C -0.544 175.470 176.094 -0.133 0.000 1.062 87 V CA 2.347 64.519 62.300 -0.212 0.000 1.038 87 V CB -1.496 30.247 31.823 -0.133 0.000 0.646 87 V HN 0.251 nan 8.190 nan 0.000 0.447 88 P HA 0.015 nan 4.420 nan 0.000 0.255 88 P C 0.962 178.200 177.300 -0.104 0.000 1.248 88 P CA 1.452 64.495 63.100 -0.096 0.000 0.807 88 P CB 0.239 31.886 31.700 -0.088 0.000 1.150 89 T N -2.795 111.684 114.554 -0.125 0.000 3.518 89 T HA 0.027 4.377 4.350 -0.000 0.000 0.211 89 T C 2.073 176.692 174.700 -0.135 0.000 0.940 89 T CA 1.045 63.055 62.100 -0.149 0.000 1.307 89 T CB -0.947 67.810 68.868 -0.184 0.000 1.392 89 T HN 0.043 nan 8.240 nan 0.000 0.382 90 S N 2.200 117.836 115.700 -0.107 0.000 2.368 90 S HA 0.042 4.512 4.470 -0.000 0.000 0.225 90 S C 2.100 176.776 174.600 0.126 0.000 1.030 90 S CA 1.066 59.291 58.200 0.041 0.000 0.999 90 S CB -1.233 62.091 63.200 0.206 0.000 0.844 90 S HN 0.463 nan 8.310 nan 0.000 0.459 91 L N 0.477 121.701 121.223 0.000 0.000 2.551 91 L HA 0.203 4.543 4.340 -0.000 0.000 0.228 91 L C 2.710 179.602 176.870 0.038 0.000 1.153 91 L CA 0.762 55.605 54.840 0.004 0.000 0.851 91 L CB -0.325 41.652 42.059 -0.137 0.000 0.959 91 L HN 0.302 nan 8.230 nan 0.000 0.451 92 R N 0.149 120.665 120.500 0.027 0.000 2.437 92 R HA 0.114 4.454 4.340 -0.000 0.000 0.257 92 R C 0.902 177.238 176.300 0.060 0.000 0.927 92 R CA -0.300 55.816 56.100 0.027 0.000 1.078 92 R CB 0.435 30.725 30.300 -0.018 0.000 1.161 92 R HN 0.077 nan 8.270 nan 0.000 0.529 93 R N 1.301 121.866 120.500 0.108 0.000 2.401 93 R HA 0.192 4.532 4.340 -0.000 0.000 0.299 93 R C -1.126 175.348 176.300 0.291 0.000 1.064 93 R CA 0.226 56.397 56.100 0.118 0.000 1.000 93 R CB 0.382 30.664 30.300 -0.030 0.000 0.973 93 R HN 0.115 nan 8.270 nan 0.000 0.438 94 L N 4.424 125.774 121.223 0.212 0.000 2.439 94 L HA 0.403 4.743 4.340 -0.000 0.000 0.270 94 L C -0.906 176.108 176.870 0.241 0.000 0.972 94 L CA -0.685 54.315 54.840 0.267 0.000 0.836 94 L CB 2.111 44.273 42.059 0.172 0.000 1.255 94 L HN 0.635 nan 8.230 nan 0.000 0.404 95 E N 3.315 123.717 120.200 0.338 0.000 2.256 95 E HA 0.344 4.694 4.350 -0.000 0.000 0.268 95 E C -1.211 175.536 176.600 0.245 0.000 0.877 95 E CA -0.693 55.854 56.400 0.244 0.000 0.757 95 E CB 2.655 32.493 29.700 0.230 0.000 1.183 95 E HN 0.495 nan 8.360 nan 0.000 0.418 96 Q N 2.368 122.260 119.800 0.154 0.000 2.288 96 Q HA 0.307 4.647 4.340 -0.000 0.000 0.254 96 Q C -2.216 173.809 176.000 0.040 0.000 0.932 96 Q CA -1.732 54.126 55.803 0.092 0.000 0.902 96 Q CB 0.456 29.239 28.738 0.075 0.000 1.203 96 Q HN 0.030 nan 8.270 nan 0.000 0.415 97 P HA -0.113 nan 4.420 nan 0.000 0.265 97 P C -0.827 176.476 177.300 0.004 0.000 1.193 97 P CA 0.288 63.356 63.100 -0.054 0.000 0.765 97 P CB 0.485 32.008 31.700 -0.295 0.000 0.823 98 N N 2.434 121.170 118.700 0.059 0.000 2.426 98 N HA 0.252 4.992 4.740 -0.000 0.000 0.275 98 N C -1.360 174.166 175.510 0.027 0.000 1.019 98 N CA -0.201 52.874 53.050 0.041 0.000 0.941 98 N CB 0.876 39.398 38.487 0.057 0.000 1.123 98 N HN -0.005 nan 8.380 nan 0.000 0.486 99 V N 3.856 123.772 119.914 0.004 0.000 2.376 99 V HA 0.392 4.512 4.120 -0.000 0.000 0.287 99 V C 0.038 176.139 176.094 0.012 0.000 1.015 99 V CA -0.845 61.449 62.300 -0.011 0.000 0.834 99 V CB 1.308 33.099 31.823 -0.053 0.000 1.001 99 V HN 0.446 nan 8.190 nan 0.000 0.428 100 V N 4.399 124.330 119.914 0.029 0.000 2.876 100 V HA 0.730 4.850 4.120 -0.000 0.000 0.312 100 V C -0.868 175.273 176.094 0.078 0.000 1.085 100 V CA -0.641 61.695 62.300 0.060 0.000 0.945 100 V CB 2.181 34.044 31.823 0.067 0.000 1.017 100 V HN 0.666 nan 8.190 nan 0.000 0.428 101 I N 4.759 125.408 120.570 0.132 0.000 2.412 101 I HA 0.735 4.905 4.170 -0.000 0.000 0.296 101 I C 0.212 176.425 176.117 0.160 0.000 0.987 101 I CA -0.196 61.206 61.300 0.169 0.000 1.180 101 I CB 2.094 40.259 38.000 0.275 0.000 1.340 101 I HN 1.006 nan 8.210 nan 0.000 0.455 102 S N 6.209 121.953 115.700 0.074 0.000 2.595 102 S HA 0.738 5.208 4.470 -0.000 0.000 0.281 102 S C -1.100 173.442 174.600 -0.097 0.000 1.117 102 S CA -0.837 57.389 58.200 0.042 0.000 0.873 102 S CB 2.273 65.504 63.200 0.053 0.000 1.108 102 S HN 0.423 nan 8.310 nan 0.000 0.477 103 L N 1.236 122.408 121.223 -0.085 0.000 2.331 103 L HA 0.718 5.058 4.340 -0.000 0.000 0.275 103 L C 0.257 177.076 176.870 -0.085 0.000 1.022 103 L CA 0.069 54.802 54.840 -0.179 0.000 0.812 103 L CB 2.035 44.027 42.059 -0.111 0.000 1.257 103 L HN 0.863 nan 8.230 nan 0.000 0.435 104 S N 4.184 119.819 115.700 -0.109 0.000 2.588 104 S HA 0.481 4.951 4.470 -0.000 0.000 0.245 104 S C 0.213 174.779 174.600 -0.056 0.000 1.021 104 S CA -0.476 57.685 58.200 -0.065 0.000 1.006 104 S CB -0.251 62.911 63.200 -0.064 0.000 0.830 104 S HN 0.580 nan 8.310 nan 0.000 0.468 105 R N -0.056 120.413 120.500 -0.052 0.000 3.768 105 R HA 0.367 4.706 4.340 -0.000 0.000 0.220 105 R C -0.809 175.471 176.300 -0.032 0.000 1.021 105 R CA -0.664 55.405 56.100 -0.053 0.000 0.793 105 R CB -0.236 30.020 30.300 -0.073 0.000 1.507 105 R HN 0.025 nan 8.270 nan 0.000 0.397 106 T N 1.814 116.335 114.554 -0.055 0.000 2.875 106 T HA 0.174 4.524 4.350 -0.000 0.000 0.284 106 T C -0.367 174.368 174.700 0.057 0.000 0.995 106 T CA -0.319 61.770 62.100 -0.019 0.000 1.060 106 T CB 1.305 70.128 68.868 -0.076 0.000 0.967 106 T HN 0.288 nan 8.240 nan 0.000 0.476 107 E N 1.808 122.063 120.200 0.092 0.000 1.893 107 E HA 0.509 4.859 4.350 -0.000 0.000 0.269 107 E C -0.404 176.281 176.600 0.141 0.000 1.129 107 E CA -0.357 56.127 56.400 0.139 0.000 0.904 107 E CB -0.374 29.403 29.700 0.128 0.000 1.077 107 E HN 0.720 nan 8.360 nan 0.000 0.407 108 A N 3.775 126.707 122.820 0.186 0.000 2.548 108 A HA 0.529 4.849 4.320 -0.000 0.000 0.262 108 A C 0.130 177.781 177.584 0.111 0.000 1.271 108 A CA -0.689 51.445 52.037 0.161 0.000 0.839 108 A CB 0.634 19.791 19.000 0.261 0.000 1.381 108 A HN 0.559 nan 8.150 nan 0.000 0.468 109 L N -0.255 120.996 121.223 0.048 0.000 2.607 109 L HA 0.279 4.618 4.340 -0.000 0.000 0.228 109 L C -0.089 176.780 176.870 -0.002 0.000 1.123 109 L CA 0.470 55.327 54.840 0.029 0.000 0.890 109 L CB -0.016 42.049 42.059 0.010 0.000 1.103 109 L HN 0.689 nan 8.230 nan 0.000 0.468 110 N N -0.218 118.444 118.700 -0.063 0.000 3.392 110 N HA 0.274 5.014 4.740 -0.000 0.000 0.223 110 N C -1.422 173.919 175.510 -0.282 0.000 1.137 110 N CA -0.263 52.716 53.050 -0.118 0.000 0.991 110 N CB 0.741 39.151 38.487 -0.127 0.000 1.602 110 N HN -0.039 nan 8.380 nan 0.000 0.702 111 H N 0.388 119.457 119.070 -0.001 0.000 2.967 111 H HA 0.249 4.805 4.556 -0.000 0.000 0.318 111 H C -1.240 174.070 175.328 -0.030 0.000 1.375 111 H CA -0.463 55.589 56.048 0.007 0.000 1.132 111 H CB 1.290 31.064 29.762 0.020 0.000 1.848 111 H HN 0.428 nan 8.280 nan 0.000 0.524 112 H N 2.563 121.716 119.070 0.139 0.000 2.821 112 H HA 0.265 4.821 4.556 -0.000 0.000 0.262 112 H C -0.419 174.892 175.328 -0.029 0.000 1.402 112 H CA -0.041 56.022 56.048 0.025 0.000 1.293 112 H CB -0.196 29.576 29.762 0.017 0.000 1.533 112 H HN 0.464 nan 8.280 nan 0.000 0.528 113 N N 1.401 120.114 118.700 0.022 0.000 3.061 113 N HA 0.351 5.091 4.740 -0.000 0.000 0.346 113 N C -0.563 174.872 175.510 -0.125 0.000 1.392 113 N CA -0.592 52.426 53.050 -0.052 0.000 0.762 113 N CB 1.094 39.524 38.487 -0.094 0.000 1.367 113 N HN 0.187 nan 8.380 nan 0.000 0.607 114 T N 0.931 115.373 114.554 -0.186 0.000 3.011 114 T HA 0.423 4.773 4.350 -0.000 0.000 0.303 114 T C -0.239 174.266 174.700 -0.325 0.000 0.997 114 T CA -0.531 61.427 62.100 -0.237 0.000 1.007 114 T CB 1.049 69.833 68.868 -0.140 0.000 1.017 114 T HN 0.169 nan 8.240 nan 0.000 0.443 115 L N 2.888 123.821 121.223 -0.484 0.000 2.350 115 L HA 0.714 5.054 4.340 -0.000 0.000 0.275 115 L C -0.400 176.368 176.870 -0.169 0.000 1.099 115 L CA -0.939 53.602 54.840 -0.498 0.000 0.808 115 L CB 1.259 42.812 42.059 -0.843 0.000 1.149 115 L HN 0.320 nan 8.230 nan 0.000 0.442 116 V N 1.895 121.825 119.914 0.026 0.000 2.531 116 V HA 0.196 4.316 4.120 -0.000 0.000 0.301 116 V C -0.512 175.742 176.094 0.267 0.000 1.034 116 V CA -0.634 61.769 62.300 0.171 0.000 0.865 116 V CB 1.945 33.810 31.823 0.070 0.000 0.995 116 V HN 0.879 nan 8.190 nan 0.000 0.424 117 c N 5.070 123.866 118.600 0.327 0.000 2.223 117 c HA 0.571 5.141 4.570 -0.000 0.000 0.324 117 c C 0.772 174.888 174.090 0.043 0.000 1.196 117 c CA -0.352 56.022 56.329 0.074 0.000 1.628 117 c CB -0.667 41.662 42.510 -0.302 0.000 2.229 117 c HN 0.892 nan 8.230 nan 0.000 0.486 118 S N 4.517 120.247 115.700 0.050 0.000 2.430 118 S HA 0.391 4.861 4.470 -0.000 0.000 0.289 118 S C -0.230 174.402 174.600 0.053 0.000 1.143 118 S CA -0.408 57.828 58.200 0.061 0.000 1.067 118 S CB 0.995 64.234 63.200 0.065 0.000 0.964 118 S HN 0.646 nan 8.310 nan 0.000 0.485 119 V N 4.575 124.540 119.914 0.086 0.000 2.284 119 V HA 0.396 4.516 4.120 -0.000 0.000 0.274 119 V C 0.567 176.844 176.094 0.306 0.000 1.023 119 V CA -0.613 61.751 62.300 0.107 0.000 0.808 119 V CB 0.595 32.418 31.823 -0.001 0.000 1.035 119 V HN 0.984 nan 8.190 nan 0.000 0.445 120 T N -0.384 114.312 114.554 0.237 0.000 2.949 120 T HA 0.523 4.873 4.350 -0.000 0.000 0.287 120 T C 0.046 174.880 174.700 0.223 0.000 1.034 120 T CA -0.421 61.809 62.100 0.217 0.000 1.018 120 T CB 1.724 70.654 68.868 0.103 0.000 1.135 120 T HN 0.562 nan 8.240 nan 0.000 0.532 121 D N -0.212 120.240 120.400 0.086 0.000 2.945 121 D HA -0.142 4.498 4.640 -0.000 0.000 0.225 121 D C -0.157 176.227 176.300 0.140 0.000 1.158 121 D CA 1.073 55.108 54.000 0.059 0.000 0.805 121 D CB -1.995 38.845 40.800 0.066 0.000 1.098 121 D HN 0.655 nan 8.370 nan 0.000 0.426 122 F N -0.915 119.077 119.950 0.070 0.000 2.450 122 F HA 0.752 5.279 4.527 0.000 0.000 0.328 122 F C -0.317 175.687 175.800 0.340 0.000 1.068 122 F CA -1.294 56.732 58.000 0.043 0.000 1.007 122 F CB 1.082 39.889 39.000 -0.321 0.000 1.251 122 F HN -0.099 nan 8.300 nan 0.000 0.492 123 Y N 1.610 122.213 120.300 0.505 0.000 2.465 123 Y HA 0.388 4.938 4.550 -0.000 0.000 0.323 123 Y C -2.872 173.373 175.900 0.575 0.000 1.191 123 Y CA -1.974 56.451 58.100 0.541 0.000 1.082 123 Y CB 2.128 40.785 38.460 0.329 0.000 1.334 123 Y HN 0.531 nan 8.280 nan 0.000 0.449 124 P HA 0.253 nan 4.420 nan 0.000 0.318 124 P C 0.072 177.406 177.300 0.056 0.000 1.309 124 P CA 0.691 63.533 63.100 -0.430 0.000 0.736 124 P CB 0.730 32.183 31.700 -0.411 0.000 1.440 125 A N -0.546 122.118 122.820 -0.260 0.000 1.865 125 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 125 A C 1.353 178.919 177.584 -0.030 0.000 1.191 125 A CA 1.311 53.097 52.037 -0.418 0.000 0.623 125 A CB -1.427 17.223 19.000 -0.583 0.000 0.826 125 A HN 0.560 nan 8.150 nan 0.000 0.444 126 K N 0.017 120.390 120.400 -0.046 0.000 2.476 126 K HA 0.143 4.463 4.320 -0.000 0.000 0.273 126 K C -0.789 175.835 176.600 0.039 0.000 1.056 126 K CA 0.755 57.024 56.287 -0.031 0.000 1.150 126 K CB -0.277 32.174 32.500 -0.082 0.000 0.838 126 K HN 0.484 nan 8.250 nan 0.000 0.486 127 I N 2.643 123.214 120.570 0.002 0.000 2.882 127 I HA 0.256 4.426 4.170 -0.000 0.000 0.298 127 I C -2.004 174.078 176.117 -0.060 0.000 1.462 127 I CA -0.768 60.500 61.300 -0.053 0.000 1.000 127 I CB 1.770 39.596 38.000 -0.291 0.000 1.340 127 I HN 0.626 nan 8.210 nan 0.000 0.462 128 K N 5.607 125.968 120.400 -0.066 0.000 2.482 128 K HA 0.773 5.093 4.320 -0.000 0.000 0.251 128 K C -2.256 174.323 176.600 -0.035 0.000 0.936 128 K CA -0.549 55.721 56.287 -0.028 0.000 0.791 128 K CB 2.183 34.690 32.500 0.011 0.000 1.213 128 K HN 0.394 nan 8.250 nan 0.000 0.428 129 V N 4.304 124.198 119.914 -0.032 0.000 2.638 129 V HA 0.597 4.717 4.120 -0.000 0.000 0.306 129 V C -0.661 175.407 176.094 -0.043 0.000 1.052 129 V CA -0.843 61.421 62.300 -0.060 0.000 0.885 129 V CB 1.777 33.538 31.823 -0.102 0.000 0.999 129 V HN 0.819 nan 8.190 nan 0.000 0.424 130 R N 2.197 122.676 120.500 -0.036 0.000 2.808 130 R HA 0.543 4.883 4.340 -0.000 0.000 0.272 130 R C -1.913 174.326 176.300 -0.102 0.000 0.995 130 R CA -0.688 55.382 56.100 -0.050 0.000 0.917 130 R CB 2.643 32.928 30.300 -0.024 0.000 1.217 130 R HN 0.637 nan 8.270 nan 0.000 0.471 131 W N 1.311 122.518 121.300 -0.155 0.000 2.573 131 W HA 0.503 5.163 4.660 -0.000 0.000 0.326 131 W C -0.813 175.508 176.519 -0.329 0.000 1.049 131 W CA -0.330 56.971 57.345 -0.073 0.000 1.220 131 W CB 1.218 30.662 29.460 -0.026 0.000 1.373 131 W HN 0.309 nan 8.180 nan 0.000 0.507 132 F N 1.950 122.150 119.950 0.418 0.000 2.563 132 F HA 0.537 5.064 4.527 -0.000 0.000 0.316 132 F C -0.077 175.832 175.800 0.182 0.000 1.076 132 F CA -1.371 56.761 58.000 0.220 0.000 0.921 132 F CB 2.129 41.202 39.000 0.122 0.000 1.209 132 F HN 0.106 nan 8.300 nan 0.000 0.462 133 R N 2.412 123.024 120.500 0.187 0.000 2.435 133 R HA 0.353 4.693 4.340 -0.000 0.000 0.308 133 R C -0.705 175.565 176.300 -0.049 0.000 0.975 133 R CA -0.421 55.608 56.100 -0.119 0.000 0.867 133 R CB 0.419 30.600 30.300 -0.200 0.000 1.171 133 R HN 0.793 nan 8.270 nan 0.000 0.470 134 N N 3.315 121.969 118.700 -0.077 0.000 2.725 134 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 134 N C 0.575 176.104 175.510 0.032 0.000 1.031 134 N CA 1.605 54.639 53.050 -0.027 0.000 0.720 134 N CB -1.083 37.375 38.487 -0.050 0.000 0.930 134 N HN 1.117 nan 8.380 nan 0.000 0.543 135 G N -1.602 107.246 108.800 0.080 0.000 2.189 135 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.267 135 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.267 135 G C -0.133 174.894 174.900 0.210 0.000 0.975 135 G CA 0.650 45.791 45.100 0.069 0.000 0.644 135 G HN 0.474 nan 8.290 nan 0.000 0.537 136 Q N 0.344 120.299 119.800 0.259 0.000 2.282 136 Q HA 0.441 4.781 4.340 -0.000 0.000 0.260 136 Q C 0.012 176.158 176.000 0.242 0.000 0.964 136 Q CA -0.562 55.389 55.803 0.246 0.000 0.880 136 Q CB 1.585 30.380 28.738 0.096 0.000 1.286 136 Q HN 0.582 nan 8.270 nan 0.000 0.445 137 E N 1.890 122.129 120.200 0.064 0.000 2.344 137 E HA 0.015 4.365 4.350 -0.000 0.000 0.270 137 E C -0.631 175.847 176.600 -0.204 0.000 1.021 137 E CA 0.066 56.208 56.400 -0.430 0.000 0.887 137 E CB 0.693 30.091 29.700 -0.503 0.000 0.997 137 E HN 0.262 nan 8.360 nan 0.000 0.429 138 E N 2.432 122.518 120.200 -0.190 0.000 2.134 138 E HA 0.097 4.447 4.350 -0.000 0.000 0.278 138 E C 0.264 176.829 176.600 -0.058 0.000 0.959 138 E CA -0.067 56.293 56.400 -0.068 0.000 0.783 138 E CB 1.723 31.418 29.700 -0.009 0.000 1.095 138 E HN 0.646 nan 8.360 nan 0.000 0.399 139 T N -1.806 112.719 114.554 -0.047 0.000 2.959 139 T HA 0.082 4.432 4.350 -0.000 0.000 0.254 139 T C 1.667 176.356 174.700 -0.018 0.000 1.003 139 T CA -0.042 62.041 62.100 -0.029 0.000 0.950 139 T CB 0.139 68.987 68.868 -0.034 0.000 1.090 139 T HN 0.121 nan 8.240 nan 0.000 0.503 140 V N 2.189 122.089 119.914 -0.023 0.000 2.229 140 V HA 0.144 4.264 4.120 -0.000 0.000 0.243 140 V C 2.368 178.449 176.094 -0.023 0.000 1.042 140 V CA 2.072 64.360 62.300 -0.019 0.000 1.000 140 V CB -1.013 30.800 31.823 -0.016 0.000 0.637 140 V HN 0.672 nan 8.190 nan 0.000 0.446 141 G N 0.246 109.022 108.800 -0.040 0.000 3.709 141 G HA2 0.405 4.364 3.960 -0.000 0.000 0.272 141 G HA3 0.405 4.364 3.960 -0.000 0.000 0.272 141 G C -0.428 174.429 174.900 -0.073 0.000 1.259 141 G CA 0.075 45.146 45.100 -0.047 0.000 1.512 141 G HN 0.239 nan 8.290 nan 0.000 0.625 142 V N 1.074 120.967 119.914 -0.036 0.000 2.487 142 V HA 0.731 4.851 4.120 -0.000 0.000 0.298 142 V C -0.182 175.931 176.094 0.032 0.000 1.028 142 V CA -0.701 61.599 62.300 -0.001 0.000 0.860 142 V CB 1.670 33.523 31.823 0.050 0.000 0.991 142 V HN 0.517 nan 8.190 nan 0.000 0.427 143 S N 2.708 118.440 115.700 0.053 0.000 2.546 143 S HA 0.818 5.288 4.470 -0.000 0.000 0.272 143 S C -0.628 174.019 174.600 0.078 0.000 1.140 143 S CA -0.501 57.730 58.200 0.052 0.000 0.920 143 S CB 2.053 65.268 63.200 0.026 0.000 1.083 143 S HN 1.035 nan 8.310 nan 0.000 0.476 144 S N 1.137 116.879 115.700 0.070 0.000 2.566 144 S HA 0.820 5.290 4.470 -0.000 0.000 0.298 144 S C 0.294 174.927 174.600 0.056 0.000 1.083 144 S CA -0.336 57.909 58.200 0.075 0.000 0.978 144 S CB 1.097 64.341 63.200 0.073 0.000 1.073 144 S HN 1.379 nan 8.310 nan 0.000 0.491 145 T N 0.210 114.800 114.554 0.060 0.000 2.726 145 T HA 0.343 4.693 4.350 -0.000 0.000 0.294 145 T C 0.259 174.988 174.700 0.049 0.000 1.013 145 T CA -0.402 61.728 62.100 0.051 0.000 0.996 145 T CB -0.046 68.856 68.868 0.056 0.000 1.016 145 T HN 0.760 nan 8.240 nan 0.000 0.529 146 Q N -0.539 119.285 119.800 0.040 0.000 2.308 146 Q HA 0.432 4.772 4.340 -0.000 0.000 0.207 146 Q C -0.293 175.735 176.000 0.046 0.000 1.035 146 Q CA -1.009 54.814 55.803 0.033 0.000 1.008 146 Q CB 0.509 29.260 28.738 0.023 0.000 1.168 146 Q HN 0.577 nan 8.270 nan 0.000 0.565 147 L N 1.461 122.702 121.223 0.030 0.000 2.499 147 L HA 0.086 4.426 4.340 -0.000 0.000 0.273 147 L C -0.874 176.044 176.870 0.080 0.000 1.195 147 L CA 1.044 55.904 54.840 0.033 0.000 0.882 147 L CB 0.122 42.126 42.059 -0.091 0.000 1.133 147 L HN 0.362 nan 8.230 nan 0.000 0.483 148 I N 5.864 126.506 120.570 0.120 0.000 2.321 148 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 148 I C 0.251 176.473 176.117 0.175 0.000 0.998 148 I CA -0.572 60.795 61.300 0.111 0.000 1.227 148 I CB 0.989 39.030 38.000 0.067 0.000 1.368 148 I HN 0.573 nan 8.210 nan 0.000 0.466 149 R N 5.510 126.094 120.500 0.138 0.000 2.216 149 R HA 0.239 4.578 4.340 -0.000 0.000 0.332 149 R C 0.369 176.604 176.300 -0.109 0.000 1.056 149 R CA -0.084 56.025 56.100 0.016 0.000 0.901 149 R CB 0.478 30.803 30.300 0.042 0.000 1.039 149 R HN 0.643 nan 8.270 nan 0.000 0.456 150 N N 2.372 120.943 118.700 -0.215 0.000 2.457 150 N HA 0.016 4.756 4.740 -0.000 0.000 0.180 150 N C 0.875 176.299 175.510 -0.144 0.000 1.050 150 N CA 0.591 53.551 53.050 -0.150 0.000 0.906 150 N CB 0.369 38.766 38.487 -0.149 0.000 0.968 150 N HN 0.931 nan 8.380 nan 0.000 0.445 151 G N 1.626 110.299 108.800 -0.212 0.000 2.179 151 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 151 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 151 G C 0.340 175.156 174.900 -0.140 0.000 0.977 151 G CA 0.738 45.728 45.100 -0.183 0.000 0.641 151 G HN 0.591 nan 8.290 nan 0.000 0.533 152 D N -1.625 118.708 120.400 -0.112 0.000 2.462 152 D HA 0.257 4.897 4.640 -0.000 0.000 0.221 152 D C 0.696 177.084 176.300 0.146 0.000 1.173 152 D CA -0.607 53.412 54.000 0.031 0.000 0.831 152 D CB -0.640 40.159 40.800 -0.002 0.000 1.001 152 D HN 0.738 nan 8.370 nan 0.000 0.499 153 W N 0.506 121.649 121.300 -0.262 0.000 3.540 153 W HA -0.203 4.457 4.660 -0.000 0.000 0.350 153 W C -0.098 176.211 176.519 -0.350 0.000 1.347 153 W CA 0.706 57.842 57.345 -0.349 0.000 0.688 153 W CB -2.618 26.605 29.460 -0.395 0.000 2.457 153 W HN 0.307 nan 8.180 nan 0.000 1.244 154 T N -3.286 111.103 114.554 -0.275 0.000 2.843 154 T HA 0.855 5.205 4.350 -0.000 0.000 0.302 154 T C -0.684 173.622 174.700 -0.658 0.000 1.232 154 T CA -0.948 60.992 62.100 -0.267 0.000 1.009 154 T CB 2.495 71.294 68.868 -0.116 0.000 1.254 154 T HN -0.021 nan 8.240 nan 0.000 0.504 155 F N 0.362 120.049 119.950 -0.438 0.000 2.640 155 F HA 0.775 5.302 4.527 -0.000 0.000 0.324 155 F C -0.090 175.223 175.800 -0.813 0.000 1.077 155 F CA -0.782 56.823 58.000 -0.658 0.000 0.965 155 F CB 2.332 40.770 39.000 -0.937 0.000 1.351 155 F HN 0.959 nan 8.300 nan 0.000 0.487 156 Q N 0.093 119.765 119.800 -0.214 0.000 2.482 156 Q HA 0.799 5.139 4.340 -0.000 0.000 0.286 156 Q C -2.332 173.781 176.000 0.189 0.000 1.007 156 Q CA -1.082 54.748 55.803 0.045 0.000 0.801 156 Q CB 2.893 31.664 28.738 0.054 0.000 1.455 156 Q HN 0.599 nan 8.270 nan 0.000 0.398 157 V N 2.173 122.260 119.914 0.288 0.000 2.851 157 V HA 0.578 4.698 4.120 -0.000 0.000 0.307 157 V C -1.874 174.306 176.094 0.144 0.000 1.129 157 V CA -0.634 61.789 62.300 0.206 0.000 0.932 157 V CB 2.027 33.993 31.823 0.239 0.000 1.024 157 V HN 0.817 nan 8.190 nan 0.000 0.426 158 L N 6.420 127.706 121.223 0.106 0.000 2.329 158 L HA 0.783 5.123 4.340 -0.000 0.000 0.279 158 L C -0.943 175.989 176.870 0.104 0.000 1.014 158 L CA -0.969 53.928 54.840 0.095 0.000 0.814 158 L CB 1.997 44.105 42.059 0.081 0.000 1.257 158 L HN 0.419 nan 8.230 nan 0.000 0.424 159 V N 3.184 123.180 119.914 0.136 0.000 2.483 159 V HA 0.459 4.579 4.120 -0.000 0.000 0.297 159 V C -0.127 176.188 176.094 0.369 0.000 1.027 159 V CA -0.473 61.954 62.300 0.211 0.000 0.855 159 V CB 1.698 33.621 31.823 0.168 0.000 0.995 159 V HN 0.662 nan 8.190 nan 0.000 0.424 160 M N 5.496 125.239 119.600 0.238 0.000 2.478 160 M HA 0.693 5.173 4.480 -0.000 0.000 0.327 160 M C -0.830 175.439 176.300 -0.052 0.000 1.187 160 M CA -0.525 54.841 55.300 0.111 0.000 1.022 160 M CB 1.616 34.229 32.600 0.021 0.000 1.629 160 M HN 0.552 nan 8.290 nan 0.000 0.461 161 L N 2.401 123.416 121.223 -0.346 0.000 2.446 161 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 161 L C -1.145 175.469 176.870 -0.426 0.000 0.975 161 L CA -0.349 54.148 54.840 -0.572 0.000 0.848 161 L CB 1.312 42.559 42.059 -1.353 0.000 1.225 161 L HN 0.541 nan 8.230 nan 0.000 0.410 162 E N 5.776 125.830 120.200 -0.243 0.000 2.265 162 E HA 0.448 4.798 4.350 -0.000 0.000 0.272 162 E C -0.386 176.085 176.600 -0.215 0.000 1.067 162 E CA 0.090 56.398 56.400 -0.155 0.000 0.900 162 E CB 0.841 30.532 29.700 -0.015 0.000 1.017 162 E HN 0.699 nan 8.360 nan 0.000 0.431 163 M N -0.388 119.042 119.600 -0.283 0.000 2.779 163 M HA 0.572 5.052 4.480 -0.000 0.000 0.277 163 M C -0.590 175.533 176.300 -0.295 0.000 1.284 163 M CA -0.801 54.320 55.300 -0.298 0.000 0.801 163 M CB 1.447 33.789 32.600 -0.429 0.000 1.712 163 M HN -0.066 nan 8.290 nan 0.000 0.453 164 T N 1.651 116.092 114.554 -0.189 0.000 3.009 164 T HA 0.537 4.887 4.350 -0.000 0.000 0.346 164 T C -2.865 171.846 174.700 0.018 0.000 1.092 164 T CA -0.856 61.170 62.100 -0.123 0.000 1.080 164 T CB 0.720 69.496 68.868 -0.153 0.000 1.037 164 T HN 0.586 nan 8.240 nan 0.000 0.487 165 P HA 0.165 nan 4.420 nan 0.000 0.265 165 P C -0.253 177.146 177.300 0.166 0.000 1.187 165 P CA -0.061 63.160 63.100 0.201 0.000 0.766 165 P CB 1.251 33.105 31.700 0.258 0.000 0.820 166 R N 0.913 121.534 120.500 0.202 0.000 2.962 166 R HA 0.422 4.762 4.340 -0.000 0.000 0.256 166 R C 0.163 176.522 176.300 0.099 0.000 1.199 166 R CA -1.172 54.995 56.100 0.112 0.000 1.012 166 R CB 1.075 31.425 30.300 0.082 0.000 1.289 166 R HN 0.484 nan 8.270 nan 0.000 0.462 167 R N -0.051 120.482 120.500 0.055 0.000 2.491 167 R HA 0.263 4.603 4.340 -0.000 0.000 0.283 167 R C 0.474 176.794 176.300 0.034 0.000 1.072 167 R CA 0.569 56.691 56.100 0.037 0.000 1.048 167 R CB 0.239 30.550 30.300 0.019 0.000 0.983 167 R HN 0.790 nan 8.270 nan 0.000 0.450 168 G N 1.684 110.499 108.800 0.025 0.000 2.280 168 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.282 168 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.282 168 G C 0.015 174.930 174.900 0.024 0.000 1.000 168 G CA 0.959 46.069 45.100 0.017 0.000 0.751 168 G HN 0.817 nan 8.290 nan 0.000 0.515 169 E N -0.391 119.841 120.200 0.053 0.000 2.259 169 E HA 0.451 4.801 4.350 -0.000 0.000 0.281 169 E C -0.051 176.583 176.600 0.057 0.000 1.037 169 E CA -0.579 55.834 56.400 0.022 0.000 0.854 169 E CB 0.884 30.622 29.700 0.064 0.000 1.051 169 E HN 0.068 nan 8.360 nan 0.000 0.409 170 V N 5.799 125.693 119.914 -0.033 0.000 2.384 170 V HA 0.247 4.367 4.120 -0.000 0.000 0.287 170 V C -0.945 175.161 176.094 0.021 0.000 1.020 170 V CA -0.644 61.702 62.300 0.076 0.000 0.850 170 V CB 0.557 32.422 31.823 0.069 0.000 0.987 170 V HN 0.591 nan 8.190 nan 0.000 0.436 171 Y N 2.164 122.666 120.300 0.337 0.000 2.361 171 Y HA 0.672 5.222 4.550 -0.000 0.000 0.332 171 Y C 0.718 176.905 175.900 0.478 0.000 1.101 171 Y CA -0.462 57.886 58.100 0.413 0.000 1.137 171 Y CB 2.130 40.833 38.460 0.405 0.000 1.207 171 Y HN 0.557 nan 8.280 nan 0.000 0.463 172 T N 1.887 116.831 114.554 0.650 0.000 2.916 172 T HA 0.277 4.627 4.350 -0.000 0.000 0.298 172 T C -1.428 173.455 174.700 0.305 0.000 1.031 172 T CA -0.617 61.744 62.100 0.435 0.000 0.993 172 T CB 1.220 70.266 68.868 0.296 0.000 1.045 172 T HN 0.744 nan 8.240 nan 0.000 0.454 173 c N 3.811 122.397 118.600 -0.024 0.000 2.264 173 c HA 0.603 5.173 4.570 -0.000 0.000 0.324 173 c C -0.126 173.925 174.090 -0.065 0.000 1.267 173 c CA -0.428 55.682 56.329 -0.365 0.000 1.618 173 c CB -1.337 40.801 42.510 -0.619 0.000 2.278 173 c HN 1.048 nan 8.230 nan 0.000 0.499 174 H N 3.558 122.598 119.070 -0.050 0.000 2.504 174 H HA 0.681 5.237 4.556 -0.000 0.000 0.322 174 H C -0.883 174.418 175.328 -0.044 0.000 1.055 174 H CA -0.150 55.909 56.048 0.019 0.000 1.231 174 H CB 1.122 31.015 29.762 0.217 0.000 1.417 174 H HN 0.531 nan 8.280 nan 0.000 0.472 175 V N 5.423 125.195 119.914 -0.237 0.000 2.531 175 V HA 0.274 4.394 4.120 -0.000 0.000 0.301 175 V C -0.454 175.534 176.094 -0.177 0.000 1.034 175 V CA -0.783 61.414 62.300 -0.171 0.000 0.865 175 V CB 1.732 33.442 31.823 -0.189 0.000 0.995 175 V HN 0.838 nan 8.190 nan 0.000 0.424 176 E N 2.698 122.852 120.200 -0.077 0.000 2.187 176 E HA 0.683 5.033 4.350 -0.000 0.000 0.268 176 E C -1.391 175.210 176.600 0.000 0.000 0.896 176 E CA -0.706 55.674 56.400 -0.033 0.000 0.766 176 E CB 2.335 32.050 29.700 0.025 0.000 1.142 176 E HN 0.810 nan 8.360 nan 0.000 0.408 177 H N 2.166 121.168 119.070 -0.113 0.000 3.085 177 H HA 0.236 4.792 4.556 -0.000 0.000 0.356 177 H C -2.435 172.864 175.328 -0.049 0.000 1.178 177 H CA -1.757 54.223 56.048 -0.114 0.000 1.214 177 H CB 1.861 31.516 29.762 -0.178 0.000 1.881 177 H HN 0.225 nan 8.280 nan 0.000 0.538 178 P HA -0.173 nan 4.420 nan 0.000 0.219 178 P C 0.801 178.000 177.300 -0.168 0.000 1.144 178 P CA 1.974 64.874 63.100 -0.333 0.000 0.806 178 P CB 0.211 31.691 31.700 -0.367 0.000 0.771 179 S N -2.498 113.162 115.700 -0.067 0.000 2.575 179 S HA 0.110 4.580 4.470 -0.000 0.000 0.215 179 S C 0.507 175.176 174.600 0.115 0.000 0.966 179 S CA -0.117 58.168 58.200 0.142 0.000 0.911 179 S CB -0.679 62.730 63.200 0.348 0.000 0.780 179 S HN 0.012 nan 8.310 nan 0.000 0.514 180 L N 1.249 122.519 121.223 0.079 0.000 2.329 180 L HA 0.513 4.853 4.340 -0.000 0.000 0.279 180 L C 1.003 177.878 176.870 0.009 0.000 1.014 180 L CA -0.718 54.147 54.840 0.041 0.000 0.814 180 L CB 1.793 43.869 42.059 0.029 0.000 1.257 180 L HN -0.026 nan 8.230 nan 0.000 0.424 181 K N 0.477 120.879 120.400 0.004 0.000 2.211 181 K HA 0.139 4.459 4.320 -0.000 0.000 0.201 181 K C 0.215 176.810 176.600 -0.009 0.000 1.052 181 K CA 0.468 56.754 56.287 -0.002 0.000 0.973 181 K CB 0.422 32.922 32.500 0.000 0.000 0.766 181 K HN 0.513 nan 8.250 nan 0.000 0.466 182 S N 0.758 116.448 115.700 -0.017 0.000 2.599 182 S HA 0.429 4.899 4.470 -0.000 0.000 0.294 182 S C -2.681 171.881 174.600 -0.062 0.000 1.094 182 S CA -1.319 56.864 58.200 -0.029 0.000 0.931 182 S CB 2.080 65.263 63.200 -0.029 0.000 1.093 182 S HN -0.120 nan 8.310 nan 0.000 0.488 183 P HA 0.335 nan 4.420 nan 0.000 0.275 183 P C -0.875 176.275 177.300 -0.250 0.000 1.228 183 P CA -0.262 62.695 63.100 -0.239 0.000 0.786 183 P CB 0.353 31.788 31.700 -0.441 0.000 0.927 184 I N 1.983 122.403 120.570 -0.249 0.000 2.472 184 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 184 I C 0.433 176.412 176.117 -0.229 0.000 1.016 184 I CA 0.111 61.303 61.300 -0.180 0.000 1.348 184 I CB 1.098 39.021 38.000 -0.129 0.000 1.417 184 I HN 0.384 nan 8.210 nan 0.000 0.521 185 T N 3.062 117.534 114.554 -0.136 0.000 2.928 185 T HA 0.652 5.002 4.350 -0.000 0.000 0.296 185 T C -0.801 173.885 174.700 -0.023 0.000 1.000 185 T CA -0.698 61.351 62.100 -0.084 0.000 0.989 185 T CB 1.372 70.210 68.868 -0.050 0.000 1.005 185 T HN 0.177 nan 8.240 nan 0.000 0.442 186 V N 3.022 122.938 119.914 0.002 0.000 2.628 186 V HA 0.580 4.700 4.120 -0.000 0.000 0.306 186 V C -0.154 176.016 176.094 0.127 0.000 1.045 186 V CA -0.877 61.453 62.300 0.051 0.000 0.905 186 V CB 1.802 33.650 31.823 0.041 0.000 0.997 186 V HN 0.982 nan 8.190 nan 0.000 0.436 187 E N 2.216 122.512 120.200 0.160 0.000 2.221 187 E HA 0.486 4.836 4.350 -0.000 0.000 0.268 187 E C -1.635 175.162 176.600 0.329 0.000 0.933 187 E CA -0.635 55.909 56.400 0.239 0.000 0.809 187 E CB 2.812 32.605 29.700 0.156 0.000 1.190 187 E HN 0.665 nan 8.360 nan 0.000 0.406 188 W N 1.855 123.289 121.300 0.223 0.000 2.781 188 W HA 0.405 5.065 4.660 -0.000 0.000 0.333 188 W C -1.145 175.507 176.519 0.221 0.000 1.047 188 W CA -0.542 56.927 57.345 0.206 0.000 1.236 188 W CB 1.303 30.905 29.460 0.236 0.000 1.394 188 W HN 0.367 nan 8.180 nan 0.000 0.466 189 R N 4.161 124.354 120.500 -0.513 0.000 2.494 189 R HA 0.727 5.067 4.340 -0.000 0.000 0.305 189 R C 0.365 176.049 176.300 -1.027 0.000 0.959 189 R CA -0.699 55.145 56.100 -0.428 0.000 0.864 189 R CB 1.789 31.954 30.300 -0.224 0.000 1.159 189 R HN 0.528 nan 8.270 nan 0.000 0.446 190 A N 0.000 122.493 122.820 -0.544 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 190 A CA 0.000 51.829 52.037 -0.347 0.000 0.836 190 A CB 0.000 19.103 19.000 0.172 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486