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 1r5w_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEHTIIQAEF YLLPDKRGEF MFDFDGDEIF HVDIEKSETI WRLEEFAKFA DATA SEQUENCE SFEAQGALAN IAVDKANLDV MKERSNNTPD ANVAPEVTVL SRSPVNLGEP DATA SEQUENCE NILIcFIDKF SPPVVNVTWL RNGRPVTEGV SETVFLPRDD HLFRKFHYLT DATA SEQUENCE FLPSTDDFYD cEVDHWGLEE PLRKHWEFEE 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.469 176.600 -0.219 0.000 1.382 3 E CA 0.000 56.336 56.400 -0.107 0.000 0.976 3 E CB 0.000 29.733 29.700 0.054 0.000 0.812 4 E N 2.425 122.323 120.200 -0.504 0.000 2.373 4 E HA 0.353 4.703 4.350 0.000 0.000 0.251 4 E C -1.129 175.097 176.600 -0.622 0.000 0.923 4 E CA -0.472 55.693 56.400 -0.391 0.000 0.798 4 E CB 0.695 30.247 29.700 -0.247 0.000 1.303 4 E HN 0.450 nan 8.360 nan 0.000 0.412 5 H N 0.244 119.271 119.070 -0.071 0.000 2.946 5 H HA 0.575 5.131 4.556 0.000 0.000 0.365 5 H C -0.461 174.783 175.328 -0.141 0.000 1.197 5 H CA -0.504 55.446 56.048 -0.163 0.000 1.131 5 H CB 2.201 31.896 29.762 -0.112 0.000 1.849 5 H HN 0.159 nan 8.280 nan 0.000 0.555 6 T N 1.973 116.471 114.554 -0.094 0.000 2.886 6 T HA 0.521 4.871 4.350 0.000 0.000 0.292 6 T C 0.187 174.865 174.700 -0.036 0.000 1.012 6 T CA -0.576 61.486 62.100 -0.064 0.000 0.982 6 T CB 1.243 70.058 68.868 -0.089 0.000 1.018 6 T HN 0.321 nan 8.240 nan 0.000 0.451 7 I N 3.739 124.329 120.570 0.032 0.000 2.448 7 I HA 0.432 4.602 4.170 0.000 0.000 0.281 7 I C -0.772 175.276 176.117 -0.116 0.000 1.027 7 I CA -0.748 60.588 61.300 0.060 0.000 1.111 7 I CB 1.064 39.172 38.000 0.180 0.000 1.236 7 I HN 0.504 nan 8.210 nan 0.000 0.452 8 I N 5.883 126.333 120.570 -0.199 0.000 2.377 8 I HA 0.381 4.551 4.170 0.000 0.000 0.293 8 I C -0.232 175.526 176.117 -0.600 0.000 0.987 8 I CA -0.616 60.505 61.300 -0.298 0.000 1.185 8 I CB 1.679 39.576 38.000 -0.172 0.000 1.341 8 I HN 0.543 nan 8.210 nan 0.000 0.455 9 Q N 5.782 125.195 119.800 -0.644 0.000 2.357 9 Q HA 0.739 5.080 4.340 0.000 0.000 0.266 9 Q C -1.557 174.183 176.000 -0.434 0.000 1.021 9 Q CA -0.626 54.680 55.803 -0.828 0.000 0.784 9 Q CB 1.774 30.057 28.738 -0.759 0.000 1.243 9 Q HN 0.858 nan 8.270 nan 0.000 0.465 10 A N 4.212 126.815 122.820 -0.361 0.000 2.350 10 A HA 0.769 5.089 4.320 0.000 0.000 0.324 10 A C -1.070 176.411 177.584 -0.171 0.000 1.118 10 A CA -0.554 51.386 52.037 -0.162 0.000 0.783 10 A CB 1.150 20.152 19.000 0.003 0.000 1.236 10 A HN 0.901 nan 8.150 nan 0.000 0.457 11 E N 0.137 120.335 120.200 -0.003 0.000 2.430 11 E HA 0.796 5.146 4.350 0.000 0.000 0.279 11 E C -1.136 175.618 176.600 0.255 0.000 1.003 11 E CA -0.750 55.676 56.400 0.044 0.000 0.801 11 E CB 1.853 31.568 29.700 0.025 0.000 1.313 11 E HN 1.261 nan 8.360 nan 0.000 0.459 12 F N -1.322 118.679 119.950 0.084 0.000 2.878 12 F HA 0.631 5.158 4.527 0.000 0.000 0.322 12 F C -2.436 173.432 175.800 0.113 0.000 1.154 12 F CA -1.148 56.900 58.000 0.079 0.000 0.896 12 F CB 0.979 39.989 39.000 0.017 0.000 1.313 12 F HN 0.575 nan 8.300 nan 0.000 0.451 13 Y N 2.195 122.664 120.300 0.282 0.000 2.457 13 Y HA 0.779 5.329 4.550 0.001 0.000 0.343 13 Y C -1.906 174.133 175.900 0.233 0.000 0.994 13 Y CA -1.199 56.984 58.100 0.138 0.000 1.031 13 Y CB 1.901 40.399 38.460 0.065 0.000 1.246 13 Y HN 0.943 nan 8.280 nan 0.000 0.449 14 L N 5.357 126.371 121.223 -0.348 0.000 2.303 14 L HA 0.821 5.161 4.340 0.000 0.000 0.266 14 L C -1.874 174.859 176.870 -0.229 0.000 1.011 14 L CA -0.961 53.767 54.840 -0.187 0.000 0.818 14 L CB 2.003 43.956 42.059 -0.176 0.000 1.326 14 L HN 0.759 nan 8.230 nan 0.000 0.435 15 L N 2.611 123.787 121.223 -0.079 0.000 2.506 15 L HA 0.469 4.809 4.340 0.000 0.000 0.257 15 L C -1.657 175.218 176.870 0.008 0.000 0.964 15 L CA -0.976 53.869 54.840 0.008 0.000 0.836 15 L CB 2.585 44.716 42.059 0.120 0.000 1.384 15 L HN 0.556 nan 8.230 nan 0.000 0.410 16 P HA -0.128 nan 4.420 nan 0.000 0.218 16 P C 0.527 177.858 177.300 0.052 0.000 1.149 16 P CA 1.042 64.198 63.100 0.094 0.000 0.817 16 P CB 0.215 32.002 31.700 0.146 0.000 0.785 17 D N 1.494 121.904 120.400 0.017 0.000 2.286 17 D HA -0.218 4.422 4.640 0.000 0.000 0.195 17 D C 0.672 176.935 176.300 -0.063 0.000 1.012 17 D CA 1.404 55.392 54.000 -0.020 0.000 0.901 17 D CB -0.518 40.232 40.800 -0.084 0.000 0.903 17 D HN 0.374 nan 8.370 nan 0.000 0.451 18 K N -0.597 119.727 120.400 -0.127 0.000 3.129 18 K HA -0.222 4.099 4.320 0.000 0.000 0.273 18 K C -0.183 176.208 176.600 -0.348 0.000 1.123 18 K CA 0.518 56.713 56.287 -0.154 0.000 0.800 18 K CB -1.265 31.277 32.500 0.071 0.000 1.238 18 K HN 0.320 nan 8.250 nan 0.000 0.492 19 R N 0.009 120.206 120.500 -0.506 0.000 2.589 19 R HA 0.579 4.919 4.340 0.000 0.000 0.293 19 R C 0.487 176.449 176.300 -0.563 0.000 0.963 19 R CA -0.349 55.528 56.100 -0.373 0.000 0.905 19 R CB 1.897 32.098 30.300 -0.165 0.000 1.144 19 R HN 0.199 nan 8.270 nan 0.000 0.459 20 G N 0.405 108.990 108.800 -0.359 0.000 2.630 20 G HA2 0.504 4.464 3.960 0.000 0.000 0.296 20 G HA3 0.504 4.464 3.960 0.000 0.000 0.296 20 G C -1.404 173.203 174.900 -0.489 0.000 1.285 20 G CA -0.273 44.594 45.100 -0.387 0.000 0.958 20 G HN 0.524 nan 8.290 nan 0.000 0.479 21 E N -1.195 118.608 120.200 -0.662 0.000 2.412 21 E HA 0.622 4.972 4.350 0.000 0.000 0.279 21 E C -2.282 174.259 176.600 -0.099 0.000 0.984 21 E CA -0.784 55.368 56.400 -0.413 0.000 0.788 21 E CB 2.745 32.047 29.700 -0.663 0.000 1.277 21 E HN 0.338 nan 8.360 nan 0.000 0.455 22 F N 3.485 123.385 119.950 -0.083 0.000 2.622 22 F HA 0.548 5.075 4.527 0.000 0.000 0.318 22 F C -1.761 174.038 175.800 -0.001 0.000 1.135 22 F CA -0.378 57.625 58.000 0.004 0.000 1.015 22 F CB 1.424 40.452 39.000 0.047 0.000 1.275 22 F HN 0.606 nan 8.300 nan 0.000 0.457 23 M N 4.300 123.793 119.600 -0.178 0.000 2.833 23 M HA 0.693 5.173 4.480 0.000 0.000 0.270 23 M C -2.494 173.664 176.300 -0.237 0.000 1.209 23 M CA -0.534 54.679 55.300 -0.145 0.000 0.826 23 M CB 1.951 34.525 32.600 -0.045 0.000 1.657 23 M HN 0.309 nan 8.290 nan 0.000 0.492 24 F N 1.078 120.606 119.950 -0.703 0.000 2.520 24 F HA 0.722 5.249 4.527 0.000 0.000 0.322 24 F C -0.836 174.840 175.800 -0.206 0.000 1.103 24 F CA -0.578 57.146 58.000 -0.461 0.000 0.926 24 F CB 1.648 40.324 39.000 -0.540 0.000 1.154 24 F HN 0.748 nan 8.300 nan 0.000 0.453 25 D N 2.934 123.298 120.400 -0.059 0.000 2.498 25 D HA 0.247 4.887 4.640 0.000 0.000 0.247 25 D C -1.865 174.530 176.300 0.157 0.000 1.070 25 D CA -0.250 53.782 54.000 0.053 0.000 0.842 25 D CB 1.935 42.733 40.800 -0.003 0.000 1.361 25 D HN 0.353 nan 8.370 nan 0.000 0.484 26 F N 3.399 123.369 119.950 0.035 0.000 2.646 26 F HA 0.250 4.777 4.527 0.000 0.000 0.364 26 F C -0.699 175.123 175.800 0.037 0.000 1.137 26 F CA -0.650 57.368 58.000 0.030 0.000 1.085 26 F CB 0.348 39.361 39.000 0.022 0.000 1.331 26 F HN 0.290 nan 8.300 nan 0.000 0.472 27 D N 4.001 124.179 120.400 -0.370 0.000 2.775 27 D HA -0.128 4.513 4.640 0.000 0.000 0.235 27 D C 1.143 177.388 176.300 -0.091 0.000 1.120 27 D CA 1.634 55.446 54.000 -0.312 0.000 0.708 27 D CB -1.303 39.199 40.800 -0.497 0.000 1.084 27 D HN 1.227 nan 8.370 nan 0.000 0.434 28 G N -0.804 107.980 108.800 -0.027 0.000 2.179 28 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 28 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 28 G C -0.200 174.743 174.900 0.071 0.000 0.977 28 G CA 0.441 45.563 45.100 0.036 0.000 0.641 28 G HN 0.527 nan 8.290 nan 0.000 0.533 29 D N 0.190 120.642 120.400 0.086 0.000 2.340 29 D HA 0.388 5.028 4.640 0.000 0.000 0.240 29 D C -0.218 176.169 176.300 0.146 0.000 1.001 29 D CA -0.582 53.480 54.000 0.102 0.000 0.888 29 D CB 1.669 42.555 40.800 0.143 0.000 1.310 29 D HN 0.320 nan 8.370 nan 0.000 0.474 30 E N 1.493 121.764 120.200 0.118 0.000 2.316 30 E HA 0.098 4.449 4.350 0.000 0.000 0.275 30 E C 0.780 177.558 176.600 0.297 0.000 1.029 30 E CA -0.244 56.242 56.400 0.143 0.000 0.871 30 E CB 0.760 30.511 29.700 0.086 0.000 1.022 30 E HN 0.418 nan 8.360 nan 0.000 0.418 31 I N 3.980 124.736 120.570 0.311 0.000 2.731 31 I HA 0.161 4.331 4.170 0.000 0.000 0.260 31 I C 0.442 176.993 176.117 0.723 0.000 1.138 31 I CA 0.195 61.839 61.300 0.572 0.000 1.461 31 I CB -0.205 38.081 38.000 0.477 0.000 1.128 31 I HN 0.411 nan 8.210 nan 0.000 0.438 32 F N 0.436 120.555 119.950 0.283 0.000 2.952 32 F HA 0.489 5.016 4.527 0.000 0.000 0.329 32 F C -1.298 174.567 175.800 0.108 0.000 1.137 32 F CA -1.374 56.681 58.000 0.090 0.000 0.889 32 F CB 0.625 39.444 39.000 -0.301 0.000 1.335 32 F HN 0.044 nan 8.300 nan 0.000 0.449 33 H N -0.510 118.564 119.070 0.007 0.000 2.960 33 H HA 0.835 5.392 4.556 0.000 0.000 0.338 33 H C -2.067 173.313 175.328 0.087 0.000 1.261 33 H CA -1.253 54.782 56.048 -0.023 0.000 1.136 33 H CB 1.386 31.137 29.762 -0.017 0.000 1.875 33 H HN 0.716 nan 8.280 nan 0.000 0.550 34 V N 1.534 121.478 119.914 0.050 0.000 2.384 34 V HA 0.067 4.187 4.120 0.000 0.000 0.287 34 V C -0.016 176.061 176.094 -0.028 0.000 1.020 34 V CA -0.630 61.620 62.300 -0.084 0.000 0.850 34 V CB 1.272 33.037 31.823 -0.097 0.000 0.987 34 V HN 0.727 nan 8.190 nan 0.000 0.436 35 D N 5.158 125.497 120.400 -0.101 0.000 2.367 35 D HA 0.077 4.717 4.640 0.000 0.000 0.255 35 D C 1.245 177.546 176.300 0.001 0.000 1.300 35 D CA -0.157 53.831 54.000 -0.020 0.000 0.959 35 D CB 0.737 41.510 40.800 -0.046 0.000 1.064 35 D HN 0.268 nan 8.370 nan 0.000 0.509 36 I N 3.335 123.923 120.570 0.030 0.000 2.065 36 I HA -0.321 3.849 4.170 0.000 0.000 0.236 36 I C 2.232 178.362 176.117 0.023 0.000 1.028 36 I CA 1.367 62.684 61.300 0.028 0.000 1.299 36 I CB -0.965 37.058 38.000 0.038 0.000 1.015 36 I HN 0.477 nan 8.210 nan 0.000 0.396 37 E N 1.205 121.422 120.200 0.028 0.000 2.048 37 E HA -0.231 4.119 4.350 0.000 0.000 0.202 37 E C 1.879 178.489 176.600 0.015 0.000 1.021 37 E CA 1.432 57.847 56.400 0.026 0.000 0.825 37 E CB -0.452 29.266 29.700 0.030 0.000 0.756 37 E HN 0.546 nan 8.360 nan 0.000 0.454 38 K N 0.775 121.180 120.400 0.009 0.000 2.487 38 K HA 0.047 4.368 4.320 0.000 0.000 0.192 38 K C 0.850 177.444 176.600 -0.010 0.000 1.027 38 K CA 0.359 56.647 56.287 0.000 0.000 1.054 38 K CB 0.098 32.596 32.500 -0.003 0.000 0.824 38 K HN 0.054 nan 8.250 nan 0.000 0.510 39 S N 1.692 117.385 115.700 -0.012 0.000 3.549 39 S HA -0.207 4.263 4.470 0.000 0.000 0.366 39 S C -0.228 174.352 174.600 -0.033 0.000 1.012 39 S CA 1.278 59.466 58.200 -0.020 0.000 1.141 39 S CB -1.364 61.828 63.200 -0.013 0.000 0.910 39 S HN 0.681 nan 8.310 nan 0.000 0.471 40 E N -0.720 119.448 120.200 -0.054 0.000 2.392 40 E HA 0.645 4.995 4.350 0.000 0.000 0.269 40 E C -0.675 175.831 176.600 -0.157 0.000 0.924 40 E CA -1.103 55.250 56.400 -0.077 0.000 0.784 40 E CB 1.255 30.920 29.700 -0.058 0.000 1.292 40 E HN 0.064 nan 8.360 nan 0.000 0.447 41 T N 1.936 116.363 114.554 -0.213 0.000 2.780 41 T HA 0.325 4.676 4.350 0.000 0.000 0.294 41 T C -0.247 174.129 174.700 -0.539 0.000 0.949 41 T CA -0.412 61.423 62.100 -0.441 0.000 1.074 41 T CB 0.162 68.659 68.868 -0.618 0.000 0.910 41 T HN 0.293 nan 8.240 nan 0.000 0.501 42 I N 4.280 124.489 120.570 -0.602 0.000 2.354 42 I HA 0.287 4.457 4.170 0.000 0.000 0.286 42 I C -0.419 175.486 176.117 -0.353 0.000 1.007 42 I CA -0.910 60.107 61.300 -0.473 0.000 1.167 42 I CB 0.948 38.599 38.000 -0.581 0.000 1.320 42 I HN 0.678 nan 8.210 nan 0.000 0.458 43 W N 5.242 126.577 121.300 0.057 0.000 2.218 43 W HA 0.284 4.944 4.660 0.000 0.000 0.326 43 W C 1.657 178.209 176.519 0.054 0.000 1.276 43 W CA -0.567 56.863 57.345 0.142 0.000 1.210 43 W CB 0.538 30.046 29.460 0.080 0.000 1.143 43 W HN 0.495 nan 8.180 nan 0.000 0.563 44 R N 1.316 121.964 120.500 0.246 0.000 2.189 44 R HA 0.158 4.499 4.340 0.000 0.000 0.218 44 R C -0.252 175.935 176.300 -0.188 0.000 1.074 44 R CA 1.089 57.227 56.100 0.063 0.000 0.991 44 R CB -0.180 30.191 30.300 0.119 0.000 0.883 44 R HN 0.534 nan 8.270 nan 0.000 0.457 45 L N 0.483 121.395 121.223 -0.518 0.000 2.438 45 L HA 0.269 4.609 4.340 0.000 0.000 0.270 45 L C 0.266 176.895 176.870 -0.402 0.000 0.972 45 L CA -0.876 53.594 54.840 -0.617 0.000 0.831 45 L CB 2.300 43.723 42.059 -1.059 0.000 1.273 45 L HN 0.008 nan 8.230 nan 0.000 0.405 46 E N 1.403 121.504 120.200 -0.164 0.000 2.068 46 E HA -0.323 4.027 4.350 0.000 0.000 0.207 46 E C 1.538 178.083 176.600 -0.091 0.000 1.032 46 E CA 2.341 58.700 56.400 -0.069 0.000 0.839 46 E CB -0.167 29.505 29.700 -0.047 0.000 0.758 46 E HN 0.765 nan 8.360 nan 0.000 0.457 47 E N 0.361 120.527 120.200 -0.056 0.000 2.197 47 E HA -0.283 4.067 4.350 0.000 0.000 0.205 47 E C 1.814 178.552 176.600 0.230 0.000 1.029 47 E CA 1.544 57.999 56.400 0.091 0.000 0.828 47 E CB -0.639 29.139 29.700 0.130 0.000 0.737 47 E HN 0.231 nan 8.360 nan 0.000 0.464 48 F N 1.535 121.426 119.950 -0.098 0.000 2.202 48 F HA -0.067 4.461 4.527 0.000 0.000 0.301 48 F C 2.724 178.091 175.800 -0.723 0.000 1.082 48 F CA 0.465 58.325 58.000 -0.233 0.000 1.313 48 F CB -1.283 37.707 39.000 -0.017 0.000 1.024 48 F HN 0.127 nan 8.300 nan 0.000 0.495 49 A N 0.998 123.275 122.820 -0.906 0.000 1.908 49 A HA -0.242 4.079 4.320 0.000 0.000 0.218 49 A C 2.213 179.458 177.584 -0.565 0.000 1.181 49 A CA 1.965 53.228 52.037 -1.290 0.000 0.627 49 A CB -0.835 17.643 19.000 -0.870 0.000 0.818 49 A HN 0.512 nan 8.150 nan 0.000 0.445 50 K N -1.698 118.522 120.400 -0.300 0.000 2.515 50 K HA -0.000 4.320 4.320 0.000 0.000 0.196 50 K C 0.584 176.934 176.600 -0.418 0.000 1.038 50 K CA 1.240 57.331 56.287 -0.326 0.000 0.967 50 K CB -0.332 31.946 32.500 -0.371 0.000 0.780 50 K HN 0.489 nan 8.250 nan 0.000 0.483 51 F N 0.559 120.351 119.950 -0.262 0.000 2.682 51 F HA 0.398 4.925 4.527 0.000 0.000 0.308 51 F C 0.807 176.487 175.800 -0.201 0.000 1.093 51 F CA -0.541 57.338 58.000 -0.200 0.000 1.244 51 F CB 1.088 39.977 39.000 -0.184 0.000 1.052 51 F HN 0.118 nan 8.300 nan 0.000 0.573 52 A N -0.876 121.878 122.820 -0.110 0.000 2.515 52 A HA 0.849 5.169 4.320 0.000 0.000 0.299 52 A C -0.910 176.669 177.584 -0.009 0.000 1.179 52 A CA -0.561 51.446 52.037 -0.049 0.000 0.656 52 A CB 1.071 20.085 19.000 0.022 0.000 1.306 52 A HN -0.107 nan 8.150 nan 0.000 0.459 53 S N -1.226 114.573 115.700 0.165 0.000 2.567 53 S HA 0.737 5.207 4.470 0.000 0.000 0.270 53 S C -1.606 173.116 174.600 0.203 0.000 1.152 53 S CA -0.354 57.986 58.200 0.234 0.000 0.835 53 S CB 1.426 64.678 63.200 0.087 0.000 1.115 53 S HN 1.528 nan 8.310 nan 0.000 0.459 54 F N 1.317 121.221 119.950 -0.078 0.000 2.628 54 F HA 0.540 5.067 4.527 0.000 0.000 0.309 54 F C -1.207 174.480 175.800 -0.187 0.000 1.108 54 F CA -0.391 57.477 58.000 -0.221 0.000 0.971 54 F CB 1.330 40.020 39.000 -0.517 0.000 1.279 54 F HN 0.469 nan 8.300 nan 0.000 0.441 55 E N 4.315 124.108 120.200 -0.678 0.000 1.993 55 E HA 0.388 4.738 4.350 0.000 0.000 0.271 55 E C 0.575 176.935 176.600 -0.400 0.000 1.008 55 E CA 0.208 56.358 56.400 -0.416 0.000 0.814 55 E CB 1.333 30.814 29.700 -0.365 0.000 1.098 55 E HN 0.805 nan 8.360 nan 0.000 0.407 56 A N 4.829 127.653 122.820 0.007 0.000 2.032 56 A HA -0.224 4.096 4.320 0.000 0.000 0.221 56 A C 1.805 179.372 177.584 -0.028 0.000 1.165 56 A CA 1.194 53.294 52.037 0.104 0.000 0.645 56 A CB -0.152 18.867 19.000 0.033 0.000 0.807 56 A HN 0.525 nan 8.150 nan 0.000 0.453 57 Q N -0.574 119.178 119.800 -0.080 0.000 2.170 57 Q HA -0.144 4.196 4.340 0.000 0.000 0.203 57 Q C 2.191 178.139 176.000 -0.088 0.000 0.976 57 Q CA 1.397 57.157 55.803 -0.072 0.000 0.858 57 Q CB -0.813 27.884 28.738 -0.069 0.000 0.907 57 Q HN 0.694 nan 8.270 nan 0.000 0.433 58 G N 0.712 109.420 108.800 -0.154 0.000 2.480 58 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 58 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 58 G C 1.544 176.395 174.900 -0.081 0.000 1.200 58 G CA 1.472 46.485 45.100 -0.146 0.000 0.782 58 G HN 0.478 nan 8.290 nan 0.000 0.554 59 A N 0.635 123.360 122.820 -0.159 0.000 1.908 59 A HA 0.020 4.340 4.320 0.000 0.000 0.218 59 A C 2.474 180.012 177.584 -0.077 0.000 1.181 59 A CA 1.539 53.358 52.037 -0.364 0.000 0.627 59 A CB -0.470 17.882 19.000 -1.080 0.000 0.818 59 A HN 0.381 nan 8.150 nan 0.000 0.445 60 L N -0.805 120.383 121.223 -0.058 0.000 2.079 60 L HA -0.233 4.107 4.340 0.000 0.000 0.210 60 L C 3.069 179.950 176.870 0.019 0.000 1.081 60 L CA 1.038 55.876 54.840 -0.003 0.000 0.752 60 L CB -0.812 41.239 42.059 -0.013 0.000 0.896 60 L HN 0.451 nan 8.230 nan 0.000 0.433 61 A N 0.827 123.654 122.820 0.011 0.000 1.841 61 A HA -0.265 4.055 4.320 0.000 0.000 0.216 61 A C 2.047 179.663 177.584 0.054 0.000 1.199 61 A CA 2.288 54.338 52.037 0.022 0.000 0.621 61 A CB -0.827 18.182 19.000 0.015 0.000 0.835 61 A HN 0.421 nan 8.150 nan 0.000 0.445 62 N N 0.316 119.077 118.700 0.101 0.000 2.096 62 N HA -0.184 4.556 4.740 0.000 0.000 0.195 62 N C 1.453 177.046 175.510 0.137 0.000 1.017 62 N CA 1.928 55.072 53.050 0.157 0.000 0.870 62 N CB -0.466 38.199 38.487 0.298 0.000 1.024 62 N HN 0.502 nan 8.380 nan 0.000 0.434 63 I N 0.294 120.946 120.570 0.136 0.000 2.315 63 I HA -0.102 4.068 4.170 0.000 0.000 0.248 63 I C 2.205 178.335 176.117 0.020 0.000 1.117 63 I CA 0.742 62.111 61.300 0.115 0.000 1.404 63 I CB -1.718 36.361 38.000 0.131 0.000 1.071 63 I HN 0.042 nan 8.210 nan 0.000 0.419 64 A N 1.276 124.097 122.820 0.002 0.000 1.902 64 A HA -0.123 4.197 4.320 0.000 0.000 0.217 64 A C 2.563 180.112 177.584 -0.058 0.000 1.181 64 A CA 1.889 53.895 52.037 -0.052 0.000 0.623 64 A CB -0.952 18.034 19.000 -0.024 0.000 0.818 64 A HN 0.244 nan 8.150 nan 0.000 0.443 65 V N 1.047 120.957 119.914 -0.007 0.000 2.231 65 V HA -0.312 3.809 4.120 0.000 0.000 0.248 65 V C 2.126 178.215 176.094 -0.009 0.000 1.054 65 V CA 2.358 64.662 62.300 0.006 0.000 1.015 65 V CB -0.995 30.855 31.823 0.045 0.000 0.638 65 V HN 0.538 nan 8.190 nan 0.000 0.444 66 D N -0.226 120.184 120.400 0.017 0.000 2.221 66 D HA -0.157 4.483 4.640 0.000 0.000 0.204 66 D C 2.155 178.415 176.300 -0.066 0.000 0.982 66 D CA 1.115 55.135 54.000 0.035 0.000 0.857 66 D CB -0.179 40.695 40.800 0.123 0.000 0.934 66 D HN 0.508 nan 8.370 nan 0.000 0.475 67 K N 0.888 121.134 120.400 -0.256 0.000 1.991 67 K HA -0.111 4.209 4.320 0.000 0.000 0.212 67 K C 2.268 178.718 176.600 -0.250 0.000 1.049 67 K CA 1.342 57.290 56.287 -0.565 0.000 0.932 67 K CB -0.160 31.996 32.500 -0.573 0.000 0.717 67 K HN 0.014 nan 8.250 nan 0.000 0.441 68 A N 2.080 124.812 122.820 -0.146 0.000 1.865 68 A HA -0.240 4.080 4.320 0.000 0.000 0.217 68 A C 1.830 179.393 177.584 -0.034 0.000 1.191 68 A CA 2.042 54.035 52.037 -0.072 0.000 0.623 68 A CB -0.801 18.171 19.000 -0.047 0.000 0.826 68 A HN 0.277 nan 8.150 nan 0.000 0.444 69 N N -0.084 118.606 118.700 -0.018 0.000 2.060 69 N HA -0.199 4.541 4.740 0.000 0.000 0.195 69 N C 1.471 176.994 175.510 0.022 0.000 1.028 69 N CA 1.625 54.681 53.050 0.011 0.000 0.861 69 N CB -0.689 37.816 38.487 0.029 0.000 1.029 69 N HN 0.440 nan 8.380 nan 0.000 0.428 70 L N 1.383 122.624 121.223 0.029 0.000 2.131 70 L HA -0.128 4.213 4.340 0.000 0.000 0.210 70 L C 1.312 178.209 176.870 0.044 0.000 1.092 70 L CA 1.788 56.664 54.840 0.060 0.000 0.759 70 L CB -0.585 41.546 42.059 0.120 0.000 0.903 70 L HN 0.146 nan 8.230 nan 0.000 0.435 71 D N -0.803 119.609 120.400 0.021 0.000 2.117 71 D HA -0.157 4.483 4.640 0.000 0.000 0.197 71 D C 2.207 178.519 176.300 0.020 0.000 0.987 71 D CA 1.768 55.780 54.000 0.020 0.000 0.829 71 D CB -0.089 40.713 40.800 0.004 0.000 0.961 71 D HN 0.351 nan 8.370 nan 0.000 0.460 72 V N 2.017 121.940 119.914 0.015 0.000 2.237 72 V HA -0.267 3.853 4.120 0.000 0.000 0.245 72 V C 2.590 178.696 176.094 0.020 0.000 1.046 72 V CA 1.337 63.646 62.300 0.015 0.000 1.007 72 V CB -0.475 31.355 31.823 0.013 0.000 0.638 72 V HN 0.167 nan 8.190 nan 0.000 0.445 73 M N -0.107 119.508 119.600 0.026 0.000 2.195 73 M HA -0.203 4.277 4.480 0.000 0.000 0.260 73 M C 2.066 178.382 176.300 0.028 0.000 1.066 73 M CA 1.648 56.964 55.300 0.028 0.000 1.089 73 M CB -1.354 31.267 32.600 0.035 0.000 1.377 73 M HN 0.359 nan 8.290 nan 0.000 0.411 74 K N 0.485 120.904 120.400 0.032 0.000 2.057 74 K HA -0.192 4.128 4.320 0.000 0.000 0.206 74 K C 1.968 178.583 176.600 0.026 0.000 1.050 74 K CA 1.785 58.092 56.287 0.033 0.000 0.935 74 K CB -0.084 32.440 32.500 0.039 0.000 0.715 74 K HN 0.499 nan 8.250 nan 0.000 0.439 75 E N 0.664 120.878 120.200 0.023 0.000 2.112 75 E HA -0.142 4.208 4.350 0.000 0.000 0.190 75 E C 1.940 178.549 176.600 0.016 0.000 0.979 75 E CA 0.779 57.190 56.400 0.018 0.000 0.814 75 E CB -0.244 29.466 29.700 0.016 0.000 0.762 75 E HN 0.071 nan 8.360 nan 0.000 0.460 76 R N 0.761 121.270 120.500 0.016 0.000 2.117 76 R HA -0.177 4.163 4.340 0.000 0.000 0.243 76 R C 2.253 178.561 176.300 0.013 0.000 1.143 76 R CA 2.008 58.116 56.100 0.014 0.000 0.968 76 R CB -0.285 30.023 30.300 0.014 0.000 0.863 76 R HN 0.469 nan 8.270 nan 0.000 0.444 77 S N -0.672 115.038 115.700 0.015 0.000 2.388 77 S HA -0.023 4.447 4.470 0.000 0.000 0.223 77 S C 0.647 175.255 174.600 0.014 0.000 1.034 77 S CA 0.691 58.899 58.200 0.014 0.000 0.963 77 S CB -0.817 62.393 63.200 0.017 0.000 0.827 77 S HN 0.669 nan 8.310 nan 0.000 0.481 78 N N 0.320 119.030 118.700 0.016 0.000 2.408 78 N HA 0.151 4.891 4.740 0.000 0.000 0.293 78 N C 0.347 175.866 175.510 0.015 0.000 1.433 78 N CA 1.166 54.225 53.050 0.015 0.000 0.637 78 N CB -2.850 nan 38.487 nan 0.000 0.941 78 N HN 2.222 nan 8.380 nan 0.000 0.499 79 N N -2.798 115.913 118.700 0.018 0.000 2.758 79 N HA 0.172 4.912 4.740 0.000 0.000 0.248 79 N C 1.816 177.337 175.510 0.019 0.000 1.076 79 N CA 2.708 55.769 53.050 0.018 0.000 0.696 79 N CB -2.087 nan 38.487 nan 0.000 0.979 79 N HN 2.650 nan 8.380 nan 0.000 0.550 80 T N -1.568 112.999 114.554 0.021 0.000 3.009 80 T HA 0.662 5.012 4.350 0.000 0.000 0.258 80 T C 0.767 175.481 174.700 0.024 0.000 1.063 80 T CA 1.944 64.056 62.100 0.020 0.000 1.139 80 T CB -1.282 nan 68.868 nan 0.000 0.890 80 T HN 1.728 nan 8.240 nan 0.000 0.471 81 P HA 0.529 nan 4.420 nan 0.000 0.270 81 P C 0.213 177.535 177.300 0.037 0.000 1.221 81 P CA 1.240 64.363 63.100 0.037 0.000 0.788 81 P CB -0.178 nan 31.700 nan 0.000 0.904 82 D N -1.800 118.626 120.400 0.044 0.000 4.531 82 D HA 0.566 5.206 4.640 0.000 0.000 0.189 82 D C 0.542 176.873 176.300 0.051 0.000 1.789 82 D CA 0.699 54.724 54.000 0.041 0.000 1.038 82 D CB -0.358 nan 40.800 nan 0.000 2.493 82 D HN 0.979 nan 8.370 nan 0.000 0.453 83 A N -0.110 122.738 122.820 0.046 0.000 2.242 83 A HA 0.756 5.076 4.320 0.000 0.000 0.304 83 A C -0.018 177.602 177.584 0.059 0.000 1.100 83 A CA 0.650 52.719 52.037 0.054 0.000 0.860 83 A CB 0.666 19.693 19.000 0.044 0.000 1.168 83 A HN 1.231 nan 8.150 nan 0.000 0.503 84 N N -1.988 116.758 118.700 0.076 0.000 2.629 84 N HA 0.545 5.285 4.740 0.000 0.000 0.279 84 N C -1.665 173.916 175.510 0.118 0.000 1.344 84 N CA -0.749 52.356 53.050 0.092 0.000 0.789 84 N CB 1.243 39.801 38.487 0.120 0.000 1.508 84 N HN 0.295 nan 8.380 nan 0.000 0.516 85 V N 0.120 120.130 119.914 0.159 0.000 2.313 85 V HA 0.724 4.844 4.120 0.000 0.000 0.278 85 V C 0.451 176.665 176.094 0.200 0.000 1.017 85 V CA -1.033 61.340 62.300 0.122 0.000 0.823 85 V CB 0.249 32.073 31.823 0.002 0.000 1.010 85 V HN 0.981 nan 8.190 nan 0.000 0.443 86 A N 8.516 131.443 122.820 0.177 0.000 2.483 86 A HA 0.571 4.891 4.320 0.000 0.000 0.238 86 A C -2.011 175.548 177.584 -0.043 0.000 1.070 86 A CA -0.698 51.429 52.037 0.150 0.000 0.770 86 A CB -0.015 19.053 19.000 0.113 0.000 1.008 86 A HN 0.632 nan 8.150 nan 0.000 0.497 87 P HA 0.326 nan 4.420 nan 0.000 0.284 87 P C -1.028 176.133 177.300 -0.232 0.000 1.258 87 P CA -0.427 62.493 63.100 -0.300 0.000 0.824 87 P CB 1.171 32.427 31.700 -0.740 0.000 1.038 88 E N 0.717 120.784 120.200 -0.221 0.000 2.197 88 E HA 0.442 4.792 4.350 0.000 0.000 0.281 88 E C -0.612 175.836 176.600 -0.255 0.000 0.995 88 E CA -0.982 55.305 56.400 -0.188 0.000 0.808 88 E CB 1.548 31.157 29.700 -0.152 0.000 1.093 88 E HN 0.158 nan 8.360 nan 0.000 0.394 89 V N 2.631 122.425 119.914 -0.200 0.000 2.628 89 V HA 0.472 4.592 4.120 0.000 0.000 0.306 89 V C -0.355 175.674 176.094 -0.109 0.000 1.045 89 V CA -0.565 61.611 62.300 -0.206 0.000 0.905 89 V CB 2.148 33.844 31.823 -0.212 0.000 0.997 89 V HN 0.796 nan 8.190 nan 0.000 0.436 90 T N 2.326 116.837 114.554 -0.072 0.000 2.921 90 T HA 0.694 5.044 4.350 0.000 0.000 0.297 90 T C -0.882 173.863 174.700 0.075 0.000 1.013 90 T CA -0.616 61.505 62.100 0.036 0.000 0.990 90 T CB 1.763 70.688 68.868 0.095 0.000 1.023 90 T HN 0.320 nan 8.240 nan 0.000 0.447 91 V N 4.607 124.581 119.914 0.100 0.000 2.604 91 V HA 0.862 4.983 4.120 0.000 0.000 0.305 91 V C -0.302 175.841 176.094 0.081 0.000 1.043 91 V CA -0.867 61.489 62.300 0.093 0.000 0.888 91 V CB 1.351 33.241 31.823 0.112 0.000 0.995 91 V HN 0.980 nan 8.190 nan 0.000 0.429 92 L N 1.872 123.069 121.223 -0.044 0.000 2.775 92 L HA 0.773 5.113 4.340 0.000 0.000 0.263 92 L C -0.330 176.416 176.870 -0.207 0.000 1.017 92 L CA -0.778 54.014 54.840 -0.079 0.000 0.891 92 L CB 2.224 44.347 42.059 0.107 0.000 1.482 92 L HN 0.589 nan 8.230 nan 0.000 0.410 93 S N 0.087 115.697 115.700 -0.150 0.000 2.564 93 S HA 0.277 4.748 4.470 0.000 0.000 0.278 93 S C 0.761 175.369 174.600 0.014 0.000 1.333 93 S CA -0.196 57.947 58.200 -0.094 0.000 1.048 93 S CB 1.738 65.008 63.200 0.115 0.000 0.900 93 S HN 0.926 nan 8.310 nan 0.000 0.505 94 R N 1.676 122.182 120.500 0.009 0.000 2.092 94 R HA -0.035 4.305 4.340 0.000 0.000 0.231 94 R C 0.062 176.374 176.300 0.020 0.000 1.119 94 R CA 1.339 57.449 56.100 0.018 0.000 0.970 94 R CB -0.083 30.207 30.300 -0.017 0.000 0.864 94 R HN 0.837 nan 8.270 nan 0.000 0.440 95 S N -0.460 115.256 115.700 0.027 0.000 2.588 95 S HA 0.486 4.956 4.470 0.000 0.000 0.275 95 S C -2.857 171.780 174.600 0.062 0.000 1.130 95 S CA -1.843 56.374 58.200 0.030 0.000 0.855 95 S CB 1.995 65.192 63.200 -0.006 0.000 1.116 95 S HN -0.069 nan 8.310 nan 0.000 0.472 96 P HA 0.036 nan 4.420 nan 0.000 0.263 96 P C -0.926 176.429 177.300 0.091 0.000 1.162 96 P CA 0.021 63.180 63.100 0.098 0.000 0.758 96 P CB 0.160 31.903 31.700 0.071 0.000 0.773 97 V N 4.974 124.982 119.914 0.157 0.000 2.406 97 V HA 0.255 4.375 4.120 0.000 0.000 0.272 97 V C 0.359 176.430 176.094 -0.040 0.000 1.043 97 V CA -0.138 62.213 62.300 0.085 0.000 0.915 97 V CB 0.669 32.648 31.823 0.260 0.000 0.988 97 V HN 0.515 nan 8.190 nan 0.000 0.466 98 N N 4.561 123.168 118.700 -0.156 0.000 2.399 98 N HA 0.460 5.200 4.740 0.000 0.000 0.284 98 N C -0.562 174.793 175.510 -0.258 0.000 1.025 98 N CA -0.599 52.360 53.050 -0.151 0.000 0.885 98 N CB 2.546 40.992 38.487 -0.069 0.000 1.339 98 N HN 0.511 nan 8.380 nan 0.000 0.487 99 L N 1.014 122.066 121.223 -0.286 0.000 2.573 99 L HA -0.103 4.237 4.340 0.000 0.000 0.290 99 L C 1.738 178.520 176.870 -0.147 0.000 1.247 99 L CA 0.993 55.692 54.840 -0.234 0.000 0.876 99 L CB -0.033 41.984 42.059 -0.071 0.000 1.123 99 L HN 0.938 nan 8.230 nan 0.000 0.505 100 G N 1.502 110.218 108.800 -0.140 0.000 2.377 100 G HA2 -0.335 3.625 3.960 0.000 0.000 0.250 100 G HA3 -0.335 3.625 3.960 0.000 0.000 0.250 100 G C 0.401 175.216 174.900 -0.142 0.000 1.039 100 G CA 0.448 45.482 45.100 -0.111 0.000 0.625 100 G HN 0.729 nan 8.290 nan 0.000 0.526 101 E N 2.370 122.468 120.200 -0.171 0.000 2.105 101 E HA 0.420 4.770 4.350 0.000 0.000 0.285 101 E C -2.280 174.164 176.600 -0.260 0.000 1.055 101 E CA -2.049 54.245 56.400 -0.175 0.000 0.843 101 E CB 0.661 30.277 29.700 -0.140 0.000 1.067 101 E HN 0.184 nan 8.360 nan 0.000 0.398 102 P HA -0.077 nan 4.420 nan 0.000 0.261 102 P C -0.660 176.422 177.300 -0.364 0.000 1.165 102 P CA 0.487 63.392 63.100 -0.325 0.000 0.759 102 P CB 0.437 32.010 31.700 -0.212 0.000 0.772 103 N N 2.270 120.630 118.700 -0.566 0.000 3.102 103 N HA 0.565 5.305 4.740 0.000 0.000 0.299 103 N C -1.347 174.033 175.510 -0.216 0.000 1.482 103 N CA -0.598 52.207 53.050 -0.408 0.000 0.785 103 N CB 1.446 39.665 38.487 -0.448 0.000 1.680 103 N HN 0.130 nan 8.380 nan 0.000 0.594 104 I N 1.626 122.207 120.570 0.019 0.000 2.533 104 I HA 0.345 4.515 4.170 0.000 0.000 0.290 104 I C -0.622 175.484 176.117 -0.018 0.000 1.056 104 I CA -0.595 60.725 61.300 0.034 0.000 1.057 104 I CB 2.405 40.361 38.000 -0.074 0.000 1.240 104 I HN 0.268 nan 8.210 nan 0.000 0.423 105 L N 6.587 127.644 121.223 -0.277 0.000 2.289 105 L HA 0.535 4.875 4.340 0.000 0.000 0.285 105 L C -0.497 176.319 176.870 -0.090 0.000 1.049 105 L CA -0.534 54.010 54.840 -0.494 0.000 0.804 105 L CB 1.444 42.898 42.059 -1.008 0.000 1.195 105 L HN 0.421 nan 8.230 nan 0.000 0.428 106 I N 2.783 123.397 120.570 0.074 0.000 2.378 106 I HA 0.212 4.382 4.170 0.000 0.000 0.291 106 I C -0.457 175.832 176.117 0.286 0.000 0.992 106 I CA -0.391 61.089 61.300 0.300 0.000 1.154 106 I CB 1.920 40.098 38.000 0.297 0.000 1.315 106 I HN 0.541 nan 8.210 nan 0.000 0.448 107 c N 7.784 126.577 118.600 0.323 0.000 2.251 107 c HA 0.451 5.021 4.570 0.000 0.000 0.323 107 c C -0.392 173.717 174.090 0.032 0.000 1.241 107 c CA -0.530 55.836 56.329 0.061 0.000 1.601 107 c CB -0.473 41.832 42.510 -0.341 0.000 2.251 107 c HN 0.600 nan 8.230 nan 0.000 0.488 108 F N 7.619 127.445 119.950 -0.206 0.000 2.334 108 F HA 0.623 5.150 4.527 0.000 0.000 0.367 108 F C -0.274 175.335 175.800 -0.318 0.000 1.115 108 F CA -1.394 56.382 58.000 -0.373 0.000 1.116 108 F CB 0.480 39.266 39.000 -0.356 0.000 1.230 108 F HN 0.484 nan 8.300 nan 0.000 0.484 109 I N 6.048 126.308 120.570 -0.516 0.000 2.312 109 I HA 0.215 4.385 4.170 0.000 0.000 0.291 109 I C -0.067 175.680 176.117 -0.617 0.000 1.031 109 I CA 0.147 61.116 61.300 -0.551 0.000 1.293 109 I CB 0.582 38.285 38.000 -0.496 0.000 1.403 109 I HN 0.440 nan 8.210 nan 0.000 0.484 110 D N 5.655 125.716 120.400 -0.564 0.000 2.419 110 D HA 0.309 4.949 4.640 0.000 0.000 0.234 110 D C -0.578 175.670 176.300 -0.087 0.000 1.014 110 D CA -0.676 53.088 54.000 -0.394 0.000 0.919 110 D CB 1.610 42.070 40.800 -0.567 0.000 1.366 110 D HN 0.267 nan 8.370 nan 0.000 0.490 111 K N 1.104 121.492 120.400 -0.020 0.000 4.814 111 K HA -0.212 4.108 4.320 0.000 0.000 0.295 111 K C -0.695 175.950 176.600 0.075 0.000 0.828 111 K CA 0.673 56.951 56.287 -0.016 0.000 0.895 111 K CB -1.470 30.994 32.500 -0.059 0.000 1.810 111 K HN 0.343 nan 8.250 nan 0.000 0.418 112 F N -2.340 117.497 119.950 -0.189 0.000 2.711 112 F HA 0.806 5.333 4.527 0.000 0.000 0.313 112 F C -0.718 175.005 175.800 -0.129 0.000 1.141 112 F CA -1.127 56.739 58.000 -0.223 0.000 0.941 112 F CB 2.115 40.868 39.000 -0.412 0.000 1.349 112 F HN -0.045 nan 8.300 nan 0.000 0.464 113 S N 1.439 117.051 115.700 -0.147 0.000 2.608 113 S HA 0.540 5.010 4.470 0.000 0.000 0.285 113 S C -3.201 171.429 174.600 0.050 0.000 1.108 113 S CA -0.939 57.142 58.200 -0.198 0.000 0.858 113 S CB 1.705 64.766 63.200 -0.232 0.000 1.077 113 S HN 0.728 nan 8.310 nan 0.000 0.450 114 P HA 0.235 nan 4.420 nan 0.000 0.270 114 P C -2.742 174.246 177.300 -0.520 0.000 1.227 114 P CA -1.059 61.824 63.100 -0.361 0.000 0.788 114 P CB -0.448 30.945 31.700 -0.512 0.000 0.926 115 P HA 0.142 nan 4.420 nan 0.000 0.237 115 P C -0.603 175.780 177.300 -1.529 0.000 1.788 115 P CA 0.198 62.233 63.100 -1.775 0.000 1.061 115 P CB 0.067 30.093 31.700 -2.791 0.000 1.967 116 V N 3.617 123.333 119.914 -0.331 0.000 2.852 116 V HA 0.412 4.533 4.120 0.000 0.000 0.300 116 V C -0.795 175.548 176.094 0.415 0.000 1.205 116 V CA -0.620 61.769 62.300 0.148 0.000 0.940 116 V CB 2.619 34.372 31.823 -0.116 0.000 1.047 116 V HN 0.181 nan 8.190 nan 0.000 0.429 117 V N 3.107 123.283 119.914 0.436 0.000 3.159 117 V HA 0.747 4.868 4.120 0.000 0.000 0.308 117 V C -0.779 175.392 176.094 0.129 0.000 1.190 117 V CA -0.947 61.491 62.300 0.230 0.000 1.037 117 V CB 2.539 34.394 31.823 0.054 0.000 1.060 117 V HN 0.746 nan 8.190 nan 0.000 0.437 118 N N 0.869 119.594 118.700 0.042 0.000 2.573 118 N HA 0.592 5.332 4.740 0.000 0.000 0.262 118 N C -1.222 174.214 175.510 -0.123 0.000 1.029 118 N CA 0.024 53.072 53.050 -0.003 0.000 0.882 118 N CB 1.936 40.441 38.487 0.031 0.000 1.204 118 N HN 0.618 nan 8.380 nan 0.000 0.519 119 V N 1.537 121.313 119.914 -0.229 0.000 2.547 119 V HA 0.592 4.712 4.120 0.000 0.000 0.299 119 V C 0.338 176.218 176.094 -0.356 0.000 1.040 119 V CA -0.295 61.733 62.300 -0.453 0.000 0.913 119 V CB 1.989 33.214 31.823 -0.997 0.000 0.992 119 V HN 0.452 nan 8.190 nan 0.000 0.449 120 T N 2.668 117.001 114.554 -0.368 0.000 2.971 120 T HA 0.370 4.721 4.350 0.000 0.000 0.304 120 T C -1.143 173.419 174.700 -0.231 0.000 1.038 120 T CA -0.372 61.606 62.100 -0.203 0.000 1.007 120 T CB 0.971 69.792 68.868 -0.079 0.000 1.055 120 T HN 0.589 nan 8.240 nan 0.000 0.451 121 W N 3.318 124.607 121.300 -0.018 0.000 2.316 121 W HA 0.627 5.287 4.660 0.000 0.000 0.311 121 W C -0.371 176.182 176.519 0.056 0.000 1.217 121 W CA -0.759 56.594 57.345 0.013 0.000 1.199 121 W CB 0.721 30.196 29.460 0.024 0.000 1.202 121 W HN 0.295 nan 8.180 nan 0.000 0.528 122 L N 4.638 126.095 121.223 0.390 0.000 2.349 122 L HA 0.484 4.824 4.340 0.000 0.000 0.278 122 L C -0.016 177.046 176.870 0.320 0.000 0.996 122 L CA -1.041 53.969 54.840 0.283 0.000 0.825 122 L CB 1.678 43.857 42.059 0.200 0.000 1.243 122 L HN 0.348 nan 8.230 nan 0.000 0.412 123 R N 3.925 124.555 120.500 0.218 0.000 2.239 123 R HA 0.271 4.611 4.340 0.000 0.000 0.332 123 R C -0.352 175.848 176.300 -0.165 0.000 0.988 123 R CA -0.364 55.767 56.100 0.052 0.000 0.859 123 R CB 0.416 30.816 30.300 0.168 0.000 1.148 123 R HN 0.693 nan 8.270 nan 0.000 0.482 124 N N 3.106 121.523 118.700 -0.471 0.000 2.735 124 N HA -0.190 4.550 4.740 0.000 0.000 0.248 124 N C 0.527 176.032 175.510 -0.009 0.000 1.083 124 N CA 1.638 54.225 53.050 -0.772 0.000 0.703 124 N CB -1.148 36.950 38.487 -0.648 0.000 1.005 124 N HN 1.056 nan 8.380 nan 0.000 0.550 125 G N -1.924 107.037 108.800 0.269 0.000 2.162 125 G HA2 -0.361 3.599 3.960 0.000 0.000 0.260 125 G HA3 -0.361 3.599 3.960 0.000 0.000 0.260 125 G C -0.048 174.928 174.900 0.128 0.000 0.976 125 G CA 0.521 45.760 45.100 0.231 0.000 0.655 125 G HN 0.401 nan 8.290 nan 0.000 0.533 126 R N 0.136 120.692 120.500 0.094 0.000 2.460 126 R HA 0.494 4.835 4.340 0.000 0.000 0.303 126 R C -2.829 173.537 176.300 0.111 0.000 0.968 126 R CA -2.631 53.518 56.100 0.081 0.000 0.889 126 R CB 0.939 31.268 30.300 0.049 0.000 1.123 126 R HN 0.041 nan 8.270 nan 0.000 0.455 127 P HA 0.073 nan 4.420 nan 0.000 0.270 127 P C -0.507 176.869 177.300 0.127 0.000 1.242 127 P CA -0.042 63.127 63.100 0.115 0.000 0.768 127 P CB 0.561 32.311 31.700 0.084 0.000 0.820 128 V N 4.043 124.064 119.914 0.177 0.000 2.370 128 V HA 0.266 4.386 4.120 0.000 0.000 0.279 128 V C 1.321 177.514 176.094 0.164 0.000 1.029 128 V CA 0.186 62.580 62.300 0.157 0.000 0.870 128 V CB 1.174 33.093 31.823 0.160 0.000 0.984 128 V HN 0.632 nan 8.190 nan 0.000 0.451 129 T N 0.214 114.838 114.554 0.116 0.000 3.043 129 T HA 0.289 4.639 4.350 0.000 0.000 0.272 129 T C 0.261 175.013 174.700 0.088 0.000 0.990 129 T CA -0.210 61.959 62.100 0.115 0.000 0.897 129 T CB 0.314 69.239 68.868 0.094 0.000 1.111 129 T HN 0.500 nan 8.240 nan 0.000 0.529 130 E N 1.113 121.352 120.200 0.065 0.000 2.183 130 E HA 0.531 4.881 4.350 0.000 0.000 0.271 130 E C 0.517 177.129 176.600 0.020 0.000 0.919 130 E CA -0.305 56.120 56.400 0.042 0.000 0.781 130 E CB 1.459 31.178 29.700 0.033 0.000 1.140 130 E HN 0.472 nan 8.360 nan 0.000 0.402 131 G N 1.281 110.088 108.800 0.012 0.000 2.248 131 G HA2 -0.201 3.760 3.960 0.000 0.000 0.263 131 G HA3 -0.201 3.760 3.960 0.000 0.000 0.263 131 G C 0.009 174.888 174.900 -0.036 0.000 1.082 131 G CA 0.373 45.462 45.100 -0.019 0.000 0.863 131 G HN 0.534 nan 8.290 nan 0.000 0.495 132 V N -3.058 116.870 119.914 0.025 0.000 3.078 132 V HA 1.024 5.144 4.120 0.000 0.000 0.311 132 V C -0.070 176.111 176.094 0.146 0.000 1.138 132 V CA 0.069 62.416 62.300 0.078 0.000 1.007 132 V CB 2.115 34.045 31.823 0.178 0.000 1.045 132 V HN 1.850 nan 8.190 nan 0.000 0.432 133 S N 1.099 116.938 115.700 0.232 0.000 2.596 133 S HA 0.874 5.344 4.470 0.000 0.000 0.270 133 S C -1.117 173.580 174.600 0.161 0.000 1.155 133 S CA -0.242 58.083 58.200 0.209 0.000 0.827 133 S CB 2.122 65.457 63.200 0.226 0.000 1.130 133 S HN 1.713 nan 8.310 nan 0.000 0.467 134 E N -0.349 119.851 120.200 0.001 0.000 2.390 134 E HA 0.604 4.955 4.350 0.000 0.000 0.280 134 E C -1.251 175.226 176.600 -0.205 0.000 0.992 134 E CA -1.077 55.137 56.400 -0.310 0.000 0.790 134 E CB 1.540 30.824 29.700 -0.693 0.000 1.248 134 E HN 0.719 nan 8.360 nan 0.000 0.447 135 T N -0.547 113.860 114.554 -0.244 0.000 2.927 135 T HA 0.551 4.901 4.350 0.000 0.000 0.281 135 T C 1.103 175.622 174.700 -0.302 0.000 0.998 135 T CA -0.434 61.555 62.100 -0.185 0.000 1.019 135 T CB 1.198 70.023 68.868 -0.072 0.000 1.061 135 T HN 0.563 nan 8.240 nan 0.000 0.518 136 V N -1.375 118.326 119.914 -0.356 0.000 3.857 136 V HA 0.410 4.530 4.120 0.000 0.000 0.275 136 V C 0.103 176.027 176.094 -0.282 0.000 0.992 136 V CA -0.857 61.223 62.300 -0.366 0.000 0.998 136 V CB -0.624 30.986 31.823 -0.355 0.000 1.234 136 V HN 0.705 nan 8.190 nan 0.000 0.438 137 F N 1.238 121.190 119.950 0.004 0.000 2.420 137 F HA 0.572 5.099 4.527 0.000 0.000 0.352 137 F C 0.398 176.288 175.800 0.149 0.000 1.108 137 F CA -0.267 57.764 58.000 0.051 0.000 1.162 137 F CB 0.489 39.380 39.000 -0.181 0.000 1.118 137 F HN 0.232 nan 8.300 nan 0.000 0.510 138 L N 5.376 126.827 121.223 0.381 0.000 2.344 138 L HA 0.536 4.876 4.340 0.000 0.000 0.272 138 L C -2.240 174.837 176.870 0.344 0.000 1.035 138 L CA -2.029 53.002 54.840 0.319 0.000 0.807 138 L CB 1.694 43.932 42.059 0.299 0.000 1.237 138 L HN 0.325 nan 8.230 nan 0.000 0.442 139 P HA 0.432 nan 4.420 nan 0.000 0.281 139 P C -1.162 176.130 177.300 -0.013 0.000 1.264 139 P CA -0.594 62.522 63.100 0.027 0.000 0.824 139 P CB 1.854 33.554 31.700 -0.001 0.000 1.092 140 R N 0.011 120.439 120.500 -0.120 0.000 3.029 140 R HA 0.306 4.646 4.340 0.000 0.000 0.239 140 R C 1.019 177.270 176.300 -0.081 0.000 1.351 140 R CA -0.755 55.302 56.100 -0.072 0.000 1.052 140 R CB 0.452 30.692 30.300 -0.099 0.000 1.354 140 R HN 0.333 nan 8.270 nan 0.000 0.499 141 D N 0.783 121.153 120.400 -0.050 0.000 2.263 141 D HA -0.120 4.520 4.640 0.000 0.000 0.208 141 D C 0.352 176.616 176.300 -0.059 0.000 0.971 141 D CA 1.385 55.356 54.000 -0.048 0.000 0.867 141 D CB 0.018 40.800 40.800 -0.031 0.000 0.929 141 D HN 0.467 nan 8.370 nan 0.000 0.492 142 D N -0.231 120.133 120.400 -0.061 0.000 2.494 142 D HA 0.009 4.649 4.640 0.000 0.000 0.256 142 D C 0.977 177.246 176.300 -0.051 0.000 1.197 142 D CA -0.439 53.550 54.000 -0.019 0.000 1.096 142 D CB -0.425 40.424 40.800 0.082 0.000 1.191 142 D HN 0.306 nan 8.370 nan 0.000 0.608 143 H N -1.685 117.230 119.070 -0.259 0.000 2.517 143 H HA 0.478 5.034 4.556 0.000 0.000 0.282 143 H C 0.287 175.283 175.328 -0.552 0.000 1.023 143 H CA -0.630 55.206 56.048 -0.353 0.000 1.169 143 H CB 0.063 29.683 29.762 -0.236 0.000 1.454 143 H HN -0.036 nan 8.280 nan 0.000 0.556 144 L N 0.541 121.368 121.223 -0.660 0.000 2.304 144 L HA 0.433 4.773 4.340 0.000 0.000 0.268 144 L C -0.742 175.607 176.870 -0.868 0.000 1.010 144 L CA -1.287 53.087 54.840 -0.777 0.000 0.813 144 L CB 1.325 43.099 42.059 -0.474 0.000 1.315 144 L HN 0.110 nan 8.230 nan 0.000 0.445 145 F N -0.423 119.248 119.950 -0.465 0.000 2.557 145 F HA 0.690 5.217 4.527 0.000 0.000 0.336 145 F C 0.110 175.839 175.800 -0.119 0.000 1.058 145 F CA -0.737 57.050 58.000 -0.354 0.000 0.988 145 F CB 1.513 40.200 39.000 -0.522 0.000 1.275 145 F HN 0.261 nan 8.300 nan 0.000 0.488 146 R N 1.173 121.856 120.500 0.305 0.000 2.795 146 R HA 0.609 4.949 4.340 0.000 0.000 0.275 146 R C -1.690 174.833 176.300 0.371 0.000 0.981 146 R CA -0.890 55.376 56.100 0.278 0.000 0.917 146 R CB 2.057 32.497 30.300 0.233 0.000 1.202 146 R HN 0.733 nan 8.270 nan 0.000 0.469 147 K N 3.311 123.838 120.400 0.212 0.000 2.569 147 K HA 0.271 4.591 4.320 0.000 0.000 0.259 147 K C -1.812 174.827 176.600 0.064 0.000 0.932 147 K CA -0.564 55.841 56.287 0.196 0.000 0.833 147 K CB 0.993 33.544 32.500 0.084 0.000 1.340 147 K HN 0.313 nan 8.250 nan 0.000 0.429 148 F N 2.627 122.552 119.950 -0.042 0.000 2.422 148 F HA 0.484 5.011 4.527 0.000 0.000 0.333 148 F C 0.548 176.028 175.800 -0.534 0.000 1.095 148 F CA -0.395 57.482 58.000 -0.204 0.000 1.038 148 F CB 1.218 40.021 39.000 -0.329 0.000 1.156 148 F HN 0.309 nan 8.300 nan 0.000 0.483 149 H N 1.680 120.570 119.070 -0.299 0.000 2.717 149 H HA 0.410 4.966 4.556 0.000 0.000 0.366 149 H C -1.447 173.847 175.328 -0.056 0.000 1.132 149 H CA -0.624 55.325 56.048 -0.166 0.000 1.180 149 H CB 2.226 31.931 29.762 -0.094 0.000 1.678 149 H HN 0.511 nan 8.280 nan 0.000 0.537 150 Y N 1.204 121.816 120.300 0.520 0.000 2.536 150 Y HA 0.494 5.044 4.550 0.000 0.000 0.347 150 Y C -0.560 175.257 175.900 -0.139 0.000 1.000 150 Y CA -0.997 57.240 58.100 0.229 0.000 1.051 150 Y CB 2.229 40.732 38.460 0.072 0.000 1.259 150 Y HN 0.419 nan 8.280 nan 0.000 0.468 151 L N 1.086 122.046 121.223 -0.437 0.000 2.543 151 L HA 0.650 4.990 4.340 0.000 0.000 0.265 151 L C -1.093 175.518 176.870 -0.431 0.000 0.945 151 L CA -0.180 54.177 54.840 -0.804 0.000 0.869 151 L CB 2.089 42.963 42.059 -1.976 0.000 1.294 151 L HN 0.671 nan 8.230 nan 0.000 0.405 152 T N 4.728 119.144 114.554 -0.231 0.000 2.889 152 T HA 0.689 5.039 4.350 0.000 0.000 0.291 152 T C -0.709 173.984 174.700 -0.013 0.000 0.995 152 T CA 0.062 62.102 62.100 -0.098 0.000 1.092 152 T CB 0.742 69.549 68.868 -0.101 0.000 0.954 152 T HN 0.474 nan 8.240 nan 0.000 0.506 153 F N 0.132 119.913 119.950 -0.280 0.000 2.713 153 F HA 0.665 5.192 4.527 0.000 0.000 0.311 153 F C -2.329 173.396 175.800 -0.123 0.000 1.141 153 F CA -1.886 55.978 58.000 -0.226 0.000 0.939 153 F CB 0.881 39.618 39.000 -0.438 0.000 1.325 153 F HN 0.340 nan 8.300 nan 0.000 0.453 154 L N 3.193 124.317 121.223 -0.165 0.000 2.277 154 L HA 0.488 4.828 4.340 0.000 0.000 0.284 154 L C -2.389 174.424 176.870 -0.095 0.000 1.028 154 L CA -1.798 52.904 54.840 -0.231 0.000 0.835 154 L CB 1.452 43.469 42.059 -0.070 0.000 1.215 154 L HN 0.414 nan 8.230 nan 0.000 0.425 155 P HA -0.036 nan 4.420 nan 0.000 0.261 155 P C -0.649 176.677 177.300 0.043 0.000 1.173 155 P CA 0.458 63.531 63.100 -0.045 0.000 0.760 155 P CB 0.723 32.222 31.700 -0.335 0.000 0.783 156 S N 1.287 117.111 115.700 0.206 0.000 2.537 156 S HA 0.357 4.827 4.470 0.000 0.000 0.270 156 S C 0.814 175.592 174.600 0.297 0.000 1.142 156 S CA -0.513 57.801 58.200 0.190 0.000 0.870 156 S CB 0.844 64.136 63.200 0.155 0.000 1.112 156 S HN 0.310 nan 8.310 nan 0.000 0.466 157 T N 2.005 116.722 114.554 0.271 0.000 3.055 157 T HA 0.026 4.376 4.350 0.000 0.000 0.265 157 T C 0.674 175.460 174.700 0.144 0.000 1.111 157 T CA 1.048 63.303 62.100 0.258 0.000 1.118 157 T CB -0.249 68.729 68.868 0.182 0.000 0.909 157 T HN 0.743 nan 8.240 nan 0.000 0.501 158 D N 0.689 121.154 120.400 0.108 0.000 2.379 158 D HA 0.106 4.747 4.640 0.000 0.000 0.208 158 D C -0.197 176.106 176.300 0.005 0.000 1.065 158 D CA -0.019 54.017 54.000 0.060 0.000 0.848 158 D CB 0.193 41.015 40.800 0.036 0.000 0.949 158 D HN 0.288 nan 8.370 nan 0.000 0.509 159 D N 0.456 120.844 120.400 -0.021 0.000 2.217 159 D HA 0.444 5.084 4.640 0.000 0.000 0.248 159 D C -0.365 175.793 176.300 -0.236 0.000 1.008 159 D CA -0.468 53.382 54.000 -0.250 0.000 0.914 159 D CB 1.054 41.701 40.800 -0.254 0.000 1.182 159 D HN -0.016 nan 8.370 nan 0.000 0.451 160 F N -0.747 118.990 119.950 -0.355 0.000 2.588 160 F HA 0.691 5.218 4.527 0.000 0.000 0.314 160 F C -1.442 173.980 175.800 -0.629 0.000 1.069 160 F CA -1.318 56.478 58.000 -0.341 0.000 0.931 160 F CB 0.654 39.611 39.000 -0.071 0.000 1.260 160 F HN 0.192 nan 8.300 nan 0.000 0.465 161 Y N 0.035 120.448 120.300 0.187 0.000 2.524 161 Y HA 0.618 5.168 4.550 0.000 0.000 0.344 161 Y C -0.751 175.168 175.900 0.032 0.000 1.012 161 Y CA -0.908 57.286 58.100 0.156 0.000 1.068 161 Y CB 1.965 40.522 38.460 0.162 0.000 1.249 161 Y HN 0.551 nan 8.280 nan 0.000 0.468 162 D N 0.555 121.139 120.400 0.307 0.000 2.819 162 D HA 0.241 4.882 4.640 0.000 0.000 0.232 162 D C -1.552 174.827 176.300 0.133 0.000 1.160 162 D CA -0.336 53.768 54.000 0.174 0.000 0.858 162 D CB 2.610 43.492 40.800 0.137 0.000 1.610 162 D HN 0.549 nan 8.370 nan 0.000 0.481 163 c N 2.280 120.850 118.600 -0.051 0.000 2.271 163 c HA 0.344 4.914 4.570 0.000 0.000 0.323 163 c C 0.013 173.926 174.090 -0.294 0.000 1.245 163 c CA -0.411 55.681 56.329 -0.396 0.000 1.548 163 c CB -0.403 41.784 42.510 -0.538 0.000 2.214 163 c HN 0.456 nan 8.230 nan 0.000 0.477 164 E N 4.392 124.413 120.200 -0.298 0.000 2.081 164 E HA 0.468 4.818 4.350 0.000 0.000 0.276 164 E C -1.039 175.407 176.600 -0.256 0.000 0.950 164 E CA -0.185 56.093 56.400 -0.204 0.000 0.776 164 E CB 1.454 31.085 29.700 -0.115 0.000 1.094 164 E HN 0.639 nan 8.360 nan 0.000 0.402 165 V N 4.219 123.997 119.914 -0.228 0.000 2.435 165 V HA 0.288 4.408 4.120 0.000 0.000 0.290 165 V C -0.118 175.901 176.094 -0.126 0.000 1.030 165 V CA -0.712 61.449 62.300 -0.231 0.000 0.881 165 V CB 1.832 33.480 31.823 -0.291 0.000 0.983 165 V HN 0.628 nan 8.190 nan 0.000 0.445 166 D N 1.812 122.167 120.400 -0.075 0.000 2.498 166 D HA 0.576 5.216 4.640 0.000 0.000 0.247 166 D C -1.289 175.086 176.300 0.125 0.000 1.070 166 D CA -0.232 53.778 54.000 0.016 0.000 0.842 166 D CB 2.106 42.918 40.800 0.020 0.000 1.361 166 D HN 0.775 nan 8.370 nan 0.000 0.484 167 H N 1.200 120.300 119.070 0.051 0.000 3.037 167 H HA 0.215 4.771 4.556 0.000 0.000 0.355 167 H C -0.013 175.484 175.328 0.282 0.000 1.263 167 H CA -0.616 55.520 56.048 0.148 0.000 1.129 167 H CB 0.552 30.330 29.762 0.027 0.000 1.861 167 H HN 0.245 nan 8.280 nan 0.000 0.546 168 W N 2.156 123.041 121.300 -0.693 0.000 2.350 168 W HA 0.034 4.694 4.660 0.000 0.000 0.289 168 W C 2.142 178.477 176.519 -0.307 0.000 1.215 168 W CA 1.801 58.880 57.345 -0.443 0.000 1.236 168 W CB -0.777 28.425 29.460 -0.430 0.000 1.130 168 W HN 0.778 nan 8.180 nan 0.000 0.541 169 G N -0.307 108.437 108.800 -0.092 0.000 2.848 169 G HA2 0.143 4.103 3.960 0.000 0.000 0.208 169 G HA3 0.143 4.103 3.960 0.000 0.000 0.208 169 G C 0.320 175.304 174.900 0.139 0.000 1.152 169 G CA -0.219 44.971 45.100 0.151 0.000 0.789 169 G HN -0.009 nan 8.290 nan 0.000 0.531 170 L N 0.469 121.758 121.223 0.110 0.000 2.309 170 L HA 0.335 4.675 4.340 0.000 0.000 0.282 170 L C 1.078 177.958 176.870 0.017 0.000 1.036 170 L CA -0.961 53.917 54.840 0.064 0.000 0.806 170 L CB 1.676 43.773 42.059 0.065 0.000 1.220 170 L HN 0.006 nan 8.230 nan 0.000 0.429 171 E N 2.033 122.236 120.200 0.005 0.000 2.015 171 E HA -0.131 4.219 4.350 0.000 0.000 0.191 171 E C 0.340 176.928 176.600 -0.020 0.000 0.991 171 E CA 1.183 57.575 56.400 -0.013 0.000 0.802 171 E CB 0.203 29.896 29.700 -0.012 0.000 0.759 171 E HN 0.695 nan 8.360 nan 0.000 0.447 172 E N 0.411 120.602 120.200 -0.015 0.000 2.416 172 E HA 0.271 4.621 4.350 0.000 0.000 0.273 172 E C -2.679 173.912 176.600 -0.015 0.000 0.935 172 E CA -2.300 54.089 56.400 -0.018 0.000 0.784 172 E CB 2.313 32.001 29.700 -0.019 0.000 1.301 172 E HN -0.266 nan 8.360 nan 0.000 0.454 173 P HA -0.096 nan 4.420 nan 0.000 0.261 173 P C -0.582 176.697 177.300 -0.034 0.000 1.165 173 P CA -0.080 63.004 63.100 -0.026 0.000 0.759 173 P CB 0.358 32.042 31.700 -0.027 0.000 0.772 174 L N 3.986 125.179 121.223 -0.051 0.000 2.399 174 L HA 0.438 4.778 4.340 0.000 0.000 0.266 174 L C 0.518 177.347 176.870 -0.069 0.000 1.114 174 L CA -0.344 54.460 54.840 -0.060 0.000 0.804 174 L CB 0.286 42.296 42.059 -0.082 0.000 1.146 174 L HN 0.470 nan 8.230 nan 0.000 0.451 175 R N 3.317 123.789 120.500 -0.047 0.000 2.631 175 R HA 0.329 4.670 4.340 0.000 0.000 0.289 175 R C -1.292 175.013 176.300 0.007 0.000 1.303 175 R CA -0.656 55.427 56.100 -0.029 0.000 0.989 175 R CB 0.704 31.003 30.300 -0.002 0.000 1.208 175 R HN 0.447 nan 8.270 nan 0.000 0.461 176 K N 3.064 123.462 120.400 -0.003 0.000 2.227 176 K HA 0.206 4.526 4.320 0.000 0.000 0.280 176 K C -0.397 176.295 176.600 0.154 0.000 1.041 176 K CA -0.508 55.815 56.287 0.059 0.000 0.905 176 K CB 1.081 33.591 32.500 0.016 0.000 1.068 176 K HN 0.524 nan 8.250 nan 0.000 0.470 177 H N 1.304 120.439 119.070 0.107 0.000 2.496 177 H HA 0.368 4.924 4.556 0.000 0.000 0.342 177 H C -1.113 174.404 175.328 0.315 0.000 1.170 177 H CA -0.303 55.847 56.048 0.170 0.000 1.274 177 H CB 1.287 31.082 29.762 0.056 0.000 1.538 177 H HN 0.684 nan 8.280 nan 0.000 0.542 178 W N 3.180 124.498 121.300 0.029 0.000 3.800 178 W HA 0.264 4.924 4.660 0.000 0.000 0.299 178 W C -1.752 174.884 176.519 0.194 0.000 1.231 178 W CA -0.316 57.126 57.345 0.163 0.000 1.232 178 W CB 1.056 30.595 29.460 0.132 0.000 1.291 178 W HN 0.590 nan 8.180 nan 0.000 0.514 179 E N 4.215 124.051 120.200 -0.606 0.000 2.367 179 E HA 0.339 4.689 4.350 0.000 0.000 0.273 179 E C -1.419 174.611 176.600 -0.950 0.000 0.903 179 E CA -1.269 54.826 56.400 -0.508 0.000 0.764 179 E CB 2.542 32.200 29.700 -0.070 0.000 1.252 179 E HN 0.246 nan 8.360 nan 0.000 0.446 180 F N 1.911 121.485 119.950 -0.626 0.000 2.459 180 F HA 0.231 4.758 4.527 0.000 0.000 0.346 180 F C -0.310 175.373 175.800 -0.195 0.000 1.128 180 F CA -0.098 57.684 58.000 -0.364 0.000 1.268 180 F CB 0.560 39.562 39.000 0.003 0.000 1.161 180 F HN 0.329 nan 8.300 nan 0.000 0.583 181 E N 4.376 124.005 120.200 -0.951 0.000 2.291 181 E HA 0.194 4.544 4.350 0.000 0.000 0.276 181 E C -1.032 174.983 176.600 -0.974 0.000 0.896 181 E CA -0.778 55.101 56.400 -0.868 0.000 0.774 181 E CB 2.018 31.503 29.700 -0.358 0.000 1.227 181 E HN 0.629 nan 8.360 nan 0.000 0.413 182 E N 0.000 119.693 120.200 -0.845 0.000 2.725 182 E HA 0.000 4.350 4.350 0.000 0.000 0.291 182 E CA 0.000 56.210 56.400 -0.317 0.000 0.976 182 E CB 0.000 29.610 29.700 -0.150 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440