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_A 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 0.000 176.468 176.600 -0.220 0.000 1.382 3 E CA 0.000 56.336 56.400 -0.107 0.000 0.976 3 E CB 0.000 29.732 29.700 0.054 0.000 0.812 4 E N 2.418 122.315 120.200 -0.505 0.000 2.373 4 E HA 0.354 4.700 4.350 -0.007 0.000 0.251 4 E C -1.132 175.095 176.600 -0.622 0.000 0.923 4 E CA -0.473 55.693 56.400 -0.391 0.000 0.798 4 E CB 0.699 30.251 29.700 -0.247 0.000 1.303 4 E HN 0.450 nan 8.360 nan 0.000 0.412 5 H N 0.248 119.276 119.070 -0.070 0.000 2.946 5 H HA 0.575 5.126 4.556 -0.007 0.000 0.365 5 H C -0.463 174.781 175.328 -0.141 0.000 1.197 5 H CA -0.502 55.448 56.048 -0.162 0.000 1.131 5 H CB 2.202 31.898 29.762 -0.110 0.000 1.849 5 H HN 0.160 nan 8.280 nan 0.000 0.555 6 T N 1.977 116.474 114.554 -0.095 0.000 2.886 6 T HA 0.520 4.866 4.350 -0.007 0.000 0.292 6 T C 0.189 174.866 174.700 -0.038 0.000 1.012 6 T CA -0.576 61.486 62.100 -0.064 0.000 0.982 6 T CB 1.244 70.059 68.868 -0.089 0.000 1.018 6 T HN 0.322 nan 8.240 nan 0.000 0.451 7 I N 3.739 124.327 120.570 0.031 0.000 2.448 7 I HA 0.431 4.597 4.170 -0.007 0.000 0.281 7 I C -0.769 175.279 176.117 -0.116 0.000 1.027 7 I CA -0.744 60.592 61.300 0.060 0.000 1.111 7 I CB 1.055 39.163 38.000 0.180 0.000 1.236 7 I HN 0.503 nan 8.210 nan 0.000 0.452 8 I N 5.888 126.338 120.570 -0.199 0.000 2.377 8 I HA 0.379 4.545 4.170 -0.007 0.000 0.293 8 I C -0.224 175.533 176.117 -0.600 0.000 0.987 8 I CA -0.614 60.507 61.300 -0.297 0.000 1.185 8 I CB 1.674 39.570 38.000 -0.173 0.000 1.341 8 I HN 0.543 nan 8.210 nan 0.000 0.455 9 Q N 5.791 125.205 119.800 -0.643 0.000 2.357 9 Q HA 0.739 5.075 4.340 -0.007 0.000 0.266 9 Q C -1.560 174.180 176.000 -0.433 0.000 1.021 9 Q CA -0.628 54.678 55.803 -0.828 0.000 0.784 9 Q CB 1.778 30.061 28.738 -0.758 0.000 1.243 9 Q HN 0.857 nan 8.270 nan 0.000 0.465 10 A N 4.209 126.812 122.820 -0.361 0.000 2.350 10 A HA 0.771 5.087 4.320 -0.007 0.000 0.324 10 A C -1.077 176.403 177.584 -0.172 0.000 1.118 10 A CA -0.555 51.385 52.037 -0.162 0.000 0.783 10 A CB 1.159 20.161 19.000 0.002 0.000 1.236 10 A HN 0.901 nan 8.150 nan 0.000 0.457 11 E N 0.127 120.324 120.200 -0.003 0.000 2.430 11 E HA 0.793 5.139 4.350 -0.007 0.000 0.279 11 E C -1.142 175.610 176.600 0.254 0.000 1.003 11 E CA -0.750 55.676 56.400 0.042 0.000 0.801 11 E CB 1.849 31.563 29.700 0.023 0.000 1.313 11 E HN 1.264 nan 8.360 nan 0.000 0.459 12 F N -1.306 118.694 119.950 0.083 0.000 2.878 12 F HA 0.632 5.156 4.527 -0.005 0.000 0.322 12 F C -2.436 173.432 175.800 0.113 0.000 1.154 12 F CA -1.149 56.898 58.000 0.078 0.000 0.896 12 F CB 0.977 39.986 39.000 0.015 0.000 1.313 12 F HN 0.575 nan 8.300 nan 0.000 0.451 13 Y N 2.203 122.672 120.300 0.282 0.000 2.457 13 Y HA 0.780 5.327 4.550 -0.006 0.000 0.343 13 Y C -1.903 174.137 175.900 0.232 0.000 0.994 13 Y CA -1.205 56.977 58.100 0.138 0.000 1.031 13 Y CB 1.901 40.400 38.460 0.065 0.000 1.246 13 Y HN 0.943 nan 8.280 nan 0.000 0.449 14 L N 5.355 126.367 121.223 -0.352 0.000 2.303 14 L HA 0.820 5.156 4.340 -0.007 0.000 0.266 14 L C -1.874 174.857 176.870 -0.232 0.000 1.011 14 L CA -0.962 53.764 54.840 -0.190 0.000 0.818 14 L CB 1.999 43.952 42.059 -0.178 0.000 1.326 14 L HN 0.759 nan 8.230 nan 0.000 0.435 15 L N 2.650 123.824 121.223 -0.081 0.000 2.506 15 L HA 0.468 4.804 4.340 -0.007 0.000 0.257 15 L C -1.653 175.222 176.870 0.008 0.000 0.964 15 L CA -0.976 53.869 54.840 0.007 0.000 0.836 15 L CB 2.584 44.715 42.059 0.119 0.000 1.384 15 L HN 0.557 nan 8.230 nan 0.000 0.410 16 P HA -0.129 nan 4.420 nan 0.000 0.218 16 P C 0.529 177.860 177.300 0.052 0.000 1.149 16 P CA 1.047 64.204 63.100 0.094 0.000 0.817 16 P CB 0.215 32.003 31.700 0.147 0.000 0.785 17 D N 1.488 121.898 120.400 0.017 0.000 2.382 17 D HA -0.219 4.417 4.640 -0.007 0.000 0.194 17 D C 0.675 176.937 176.300 -0.063 0.000 1.026 17 D CA 1.413 55.401 54.000 -0.019 0.000 0.913 17 D CB -0.521 40.229 40.800 -0.083 0.000 0.894 17 D HN 0.375 nan 8.370 nan 0.000 0.453 18 K N -0.600 119.724 120.400 -0.127 0.000 3.129 18 K HA -0.222 4.094 4.320 -0.007 0.000 0.273 18 K C -0.179 176.213 176.600 -0.347 0.000 1.123 18 K CA 0.521 56.716 56.287 -0.154 0.000 0.800 18 K CB -1.266 31.276 32.500 0.070 0.000 1.238 18 K HN 0.322 nan 8.250 nan 0.000 0.492 19 R N 0.012 120.210 120.500 -0.503 0.000 2.589 19 R HA 0.580 4.916 4.340 -0.007 0.000 0.293 19 R C 0.492 176.456 176.300 -0.560 0.000 0.963 19 R CA -0.344 55.534 56.100 -0.370 0.000 0.905 19 R CB 1.892 32.093 30.300 -0.163 0.000 1.144 19 R HN 0.199 nan 8.270 nan 0.000 0.459 20 G N 0.396 108.983 108.800 -0.356 0.000 2.630 20 G HA2 0.504 4.460 3.960 -0.007 0.000 0.296 20 G HA3 0.504 4.460 3.960 -0.007 0.000 0.296 20 G C -1.410 173.198 174.900 -0.487 0.000 1.285 20 G CA -0.274 44.595 45.100 -0.385 0.000 0.958 20 G HN 0.523 nan 8.290 nan 0.000 0.479 21 E N -1.201 118.603 120.200 -0.660 0.000 2.412 21 E HA 0.621 4.967 4.350 -0.007 0.000 0.279 21 E C -2.282 174.258 176.600 -0.100 0.000 0.984 21 E CA -0.784 55.368 56.400 -0.413 0.000 0.788 21 E CB 2.746 32.047 29.700 -0.665 0.000 1.277 21 E HN 0.338 nan 8.360 nan 0.000 0.455 22 F N 3.484 123.383 119.950 -0.084 0.000 2.622 22 F HA 0.546 5.069 4.527 -0.006 0.000 0.318 22 F C -1.757 174.041 175.800 -0.002 0.000 1.135 22 F CA -0.377 57.625 58.000 0.003 0.000 1.015 22 F CB 1.419 40.447 39.000 0.047 0.000 1.275 22 F HN 0.604 nan 8.300 nan 0.000 0.457 23 M N 4.302 123.794 119.600 -0.180 0.000 2.833 23 M HA 0.693 5.168 4.480 -0.007 0.000 0.270 23 M C -2.490 173.668 176.300 -0.238 0.000 1.209 23 M CA -0.534 54.679 55.300 -0.145 0.000 0.826 23 M CB 1.965 34.537 32.600 -0.046 0.000 1.657 23 M HN 0.308 nan 8.290 nan 0.000 0.492 24 F N 1.085 120.613 119.950 -0.703 0.000 2.520 24 F HA 0.718 5.241 4.527 -0.006 0.000 0.322 24 F C -0.827 174.850 175.800 -0.205 0.000 1.103 24 F CA -0.575 57.149 58.000 -0.460 0.000 0.926 24 F CB 1.640 40.319 39.000 -0.534 0.000 1.154 24 F HN 0.746 nan 8.300 nan 0.000 0.453 25 D N 2.969 123.333 120.400 -0.060 0.000 2.498 25 D HA 0.245 4.881 4.640 -0.007 0.000 0.247 25 D C -1.862 174.531 176.300 0.156 0.000 1.070 25 D CA -0.251 53.780 54.000 0.052 0.000 0.842 25 D CB 1.924 42.722 40.800 -0.004 0.000 1.361 25 D HN 0.353 nan 8.370 nan 0.000 0.484 26 F N 3.415 123.385 119.950 0.035 0.000 2.646 26 F HA 0.250 4.773 4.527 -0.006 0.000 0.364 26 F C -0.700 175.122 175.800 0.037 0.000 1.137 26 F CA -0.653 57.365 58.000 0.030 0.000 1.085 26 F CB 0.347 39.360 39.000 0.022 0.000 1.331 26 F HN 0.290 nan 8.300 nan 0.000 0.472 27 D N 4.002 124.178 120.400 -0.372 0.000 2.775 27 D HA -0.128 4.508 4.640 -0.007 0.000 0.235 27 D C 1.144 177.390 176.300 -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 -0.275 3.681 3.960 -0.007 0.000 0.260 28 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.260 28 G C -0.199 174.744 174.900 0.072 0.000 0.977 28 G CA 0.442 45.564 45.100 0.036 0.000 0.641 28 G HN 0.527 nan 8.290 nan 0.000 0.533 29 D N 0.189 120.641 120.400 0.086 0.000 2.340 29 D HA 0.388 5.024 4.640 -0.007 0.000 0.240 29 D C -0.219 176.168 176.300 0.145 0.000 1.001 29 D CA -0.582 53.480 54.000 0.102 0.000 0.888 29 D CB 1.671 42.557 40.800 0.143 0.000 1.310 29 D HN 0.321 nan 8.370 nan 0.000 0.474 30 E N 1.490 121.760 120.200 0.118 0.000 2.316 30 E HA 0.099 4.445 4.350 -0.007 0.000 0.275 30 E C 0.782 177.560 176.600 0.296 0.000 1.029 30 E CA -0.248 56.237 56.400 0.143 0.000 0.871 30 E CB 0.761 30.512 29.700 0.085 0.000 1.022 30 E HN 0.418 nan 8.360 nan 0.000 0.418 31 I N 3.976 124.732 120.570 0.310 0.000 2.731 31 I HA 0.161 4.327 4.170 -0.007 0.000 0.260 31 I C 0.441 176.992 176.117 0.723 0.000 1.138 31 I CA 0.197 61.840 61.300 0.571 0.000 1.461 31 I CB -0.209 38.077 38.000 0.478 0.000 1.128 31 I HN 0.411 nan 8.210 nan 0.000 0.438 32 F N 0.435 120.556 119.950 0.284 0.000 2.952 32 F HA 0.489 5.012 4.527 -0.005 0.000 0.329 32 F C -1.296 174.570 175.800 0.110 0.000 1.137 32 F CA -1.377 56.678 58.000 0.092 0.000 0.889 32 F CB 0.621 39.440 39.000 -0.301 0.000 1.335 32 F HN 0.044 nan 8.300 nan 0.000 0.449 33 H N -0.508 118.563 119.070 0.002 0.000 2.960 33 H HA 0.837 5.390 4.556 -0.005 0.000 0.338 33 H C -2.064 173.315 175.328 0.086 0.000 1.261 33 H CA -1.254 54.778 56.048 -0.026 0.000 1.136 33 H CB 1.385 31.136 29.762 -0.018 0.000 1.875 33 H HN 0.716 nan 8.280 nan 0.000 0.550 34 V N 1.528 121.472 119.914 0.050 0.000 2.384 34 V HA 0.067 4.183 4.120 -0.007 0.000 0.287 34 V C -0.019 176.058 176.094 -0.029 0.000 1.020 34 V CA -0.632 61.618 62.300 -0.084 0.000 0.850 34 V CB 1.277 33.042 31.823 -0.097 0.000 0.987 34 V HN 0.727 nan 8.190 nan 0.000 0.436 35 D N 5.155 125.495 120.400 -0.101 0.000 2.367 35 D HA 0.076 4.712 4.640 -0.007 0.000 0.255 35 D C 1.248 177.548 176.300 0.001 0.000 1.300 35 D CA -0.154 53.834 54.000 -0.020 0.000 0.959 35 D CB 0.735 41.507 40.800 -0.046 0.000 1.064 35 D HN 0.269 nan 8.370 nan 0.000 0.509 36 I N 3.334 123.922 120.570 0.030 0.000 2.065 36 I HA -0.321 3.845 4.170 -0.007 0.000 0.236 36 I C 2.230 178.360 176.117 0.023 0.000 1.028 36 I CA 1.366 62.683 61.300 0.028 0.000 1.299 36 I CB -0.963 37.059 38.000 0.038 0.000 1.015 36 I HN 0.477 nan 8.210 nan 0.000 0.396 37 E N 1.209 121.426 120.200 0.028 0.000 2.048 37 E HA -0.231 4.115 4.350 -0.007 0.000 0.202 37 E C 1.881 178.491 176.600 0.015 0.000 1.021 37 E CA 1.431 57.846 56.400 0.026 0.000 0.825 37 E CB -0.454 29.265 29.700 0.030 0.000 0.756 37 E HN 0.544 nan 8.360 nan 0.000 0.454 38 K N 0.777 121.183 120.400 0.009 0.000 2.525 38 K HA 0.046 4.362 4.320 -0.007 0.000 0.192 38 K C 0.853 177.447 176.600 -0.010 0.000 1.029 38 K CA 0.363 56.650 56.287 0.000 0.000 1.029 38 K CB 0.086 32.584 32.500 -0.003 0.000 0.814 38 K HN 0.056 nan 8.250 nan 0.000 0.503 39 S N 1.687 117.380 115.700 -0.012 0.000 3.549 39 S HA -0.207 4.259 4.470 -0.007 0.000 0.366 39 S C -0.229 174.351 174.600 -0.033 0.000 1.012 39 S CA 1.277 59.465 58.200 -0.020 0.000 1.141 39 S CB -1.363 61.829 63.200 -0.013 0.000 0.910 39 S HN 0.680 nan 8.310 nan 0.000 0.471 40 E N -0.722 119.446 120.200 -0.054 0.000 2.392 40 E HA 0.645 4.991 4.350 -0.007 0.000 0.269 40 E C -0.678 175.829 176.600 -0.156 0.000 0.924 40 E CA -1.105 55.249 56.400 -0.077 0.000 0.784 40 E CB 1.252 30.918 29.700 -0.058 0.000 1.292 40 E HN 0.064 nan 8.360 nan 0.000 0.447 41 T N 1.931 116.358 114.554 -0.211 0.000 2.780 41 T HA 0.326 4.672 4.350 -0.007 0.000 0.294 41 T C -0.250 174.128 174.700 -0.537 0.000 0.949 41 T CA -0.413 61.423 62.100 -0.439 0.000 1.074 41 T CB 0.162 68.660 68.868 -0.617 0.000 0.910 41 T HN 0.292 nan 8.240 nan 0.000 0.501 42 I N 4.276 124.486 120.570 -0.600 0.000 2.354 42 I HA 0.288 4.454 4.170 -0.007 0.000 0.286 42 I C -0.427 175.480 176.117 -0.350 0.000 1.007 42 I CA -0.910 60.107 61.300 -0.471 0.000 1.167 42 I CB 0.957 38.608 38.000 -0.581 0.000 1.320 42 I HN 0.678 nan 8.210 nan 0.000 0.458 43 W N 5.247 126.583 121.300 0.059 0.000 2.218 43 W HA 0.287 4.943 4.660 -0.007 0.000 0.326 43 W C 1.654 178.207 176.519 0.056 0.000 1.276 43 W CA -0.572 56.859 57.345 0.144 0.000 1.210 43 W CB 0.537 30.047 29.460 0.084 0.000 1.143 43 W HN 0.496 nan 8.180 nan 0.000 0.563 44 R N 1.333 121.982 120.500 0.248 0.000 2.189 44 R HA 0.157 4.493 4.340 -0.007 0.000 0.218 44 R C -0.251 175.936 176.300 -0.187 0.000 1.074 44 R CA 1.094 57.233 56.100 0.064 0.000 0.991 44 R CB -0.180 30.191 30.300 0.119 0.000 0.883 44 R HN 0.535 nan 8.270 nan 0.000 0.457 45 L N 0.483 121.398 121.223 -0.515 0.000 2.438 45 L HA 0.268 4.604 4.340 -0.007 0.000 0.270 45 L C 0.264 176.894 176.870 -0.401 0.000 0.972 45 L CA -0.875 53.595 54.840 -0.616 0.000 0.831 45 L CB 2.300 43.722 42.059 -1.061 0.000 1.273 45 L HN 0.008 nan 8.230 nan 0.000 0.405 46 E N 1.405 121.507 120.200 -0.164 0.000 2.068 46 E HA -0.323 4.023 4.350 -0.007 0.000 0.207 46 E C 1.539 178.085 176.600 -0.091 0.000 1.032 46 E CA 2.340 58.698 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 0.364 120.531 120.200 -0.056 0.000 2.197 47 E HA -0.284 4.062 4.350 -0.007 0.000 0.205 47 E C 1.817 178.555 176.600 0.231 0.000 1.029 47 E CA 1.549 58.004 56.400 0.091 0.000 0.828 47 E CB -0.643 29.134 29.700 0.129 0.000 0.737 47 E HN 0.230 nan 8.360 nan 0.000 0.464 48 F N 1.543 121.434 119.950 -0.098 0.000 2.202 48 F HA -0.073 4.450 4.527 -0.008 0.000 0.301 48 F C 2.728 178.098 175.800 -0.718 0.000 1.082 48 F CA 0.474 58.334 58.000 -0.232 0.000 1.313 48 F CB -1.288 37.701 39.000 -0.018 0.000 1.024 48 F HN 0.128 nan 8.300 nan 0.000 0.495 49 A N 0.994 123.273 122.820 -0.901 0.000 1.908 49 A HA -0.243 4.073 4.320 -0.007 0.000 0.218 49 A C 2.213 179.459 177.584 -0.562 0.000 1.181 49 A CA 1.978 53.245 52.037 -1.282 0.000 0.627 49 A CB -0.838 17.644 19.000 -0.863 0.000 0.818 49 A HN 0.513 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 -0.002 4.314 4.320 -0.007 0.000 0.196 50 K C 0.591 176.938 176.600 -0.422 0.000 1.038 50 K CA 1.249 57.340 56.287 -0.327 0.000 0.967 50 K CB -0.334 31.943 32.500 -0.371 0.000 0.780 50 K HN 0.489 nan 8.250 nan 0.000 0.483 51 F N 0.558 120.351 119.950 -0.262 0.000 2.682 51 F HA 0.397 4.921 4.527 -0.006 0.000 0.308 51 F C 0.810 176.489 175.800 -0.201 0.000 1.093 51 F CA -0.535 57.345 58.000 -0.200 0.000 1.244 51 F CB 1.085 39.974 39.000 -0.185 0.000 1.052 51 F HN 0.118 nan 8.300 nan 0.000 0.573 52 A N -0.879 121.874 122.820 -0.111 0.000 2.515 52 A HA 0.848 5.164 4.320 -0.007 0.000 0.299 52 A C -0.911 176.668 177.584 -0.009 0.000 1.179 52 A CA -0.561 51.446 52.037 -0.051 0.000 0.656 52 A CB 1.068 20.081 19.000 0.021 0.000 1.306 52 A HN -0.107 nan 8.150 nan 0.000 0.459 53 S N -1.220 114.578 115.700 0.164 0.000 2.567 53 S HA 0.739 5.205 4.470 -0.007 0.000 0.270 53 S C -1.603 173.119 174.600 0.202 0.000 1.152 53 S CA -0.354 57.986 58.200 0.233 0.000 0.835 53 S CB 1.431 64.683 63.200 0.086 0.000 1.115 53 S HN 1.528 nan 8.310 nan 0.000 0.459 54 F N 1.314 121.218 119.950 -0.077 0.000 2.628 54 F HA 0.539 5.063 4.527 -0.006 0.000 0.309 54 F C -1.206 174.481 175.800 -0.187 0.000 1.108 54 F CA -0.392 57.476 58.000 -0.220 0.000 0.971 54 F CB 1.330 40.021 39.000 -0.516 0.000 1.279 54 F HN 0.469 nan 8.300 nan 0.000 0.441 55 E N 4.318 124.111 120.200 -0.678 0.000 1.993 55 E HA 0.387 4.733 4.350 -0.007 0.000 0.271 55 E C 0.579 176.937 176.600 -0.404 0.000 1.008 55 E CA 0.210 56.359 56.400 -0.419 0.000 0.814 55 E CB 1.327 30.808 29.700 -0.365 0.000 1.098 55 E HN 0.805 nan 8.360 nan 0.000 0.407 56 A N 4.824 127.646 122.820 0.002 0.000 2.032 56 A HA -0.225 4.091 4.320 -0.007 0.000 0.221 56 A C 1.807 179.372 177.584 -0.031 0.000 1.165 56 A CA 1.196 53.294 52.037 0.101 0.000 0.645 56 A CB -0.153 18.866 19.000 0.032 0.000 0.807 56 A HN 0.525 nan 8.150 nan 0.000 0.453 57 Q N -0.576 119.175 119.800 -0.081 0.000 2.170 57 Q HA -0.145 4.191 4.340 -0.007 0.000 0.203 57 Q C 2.193 178.139 176.000 -0.089 0.000 0.976 57 Q CA 1.399 57.158 55.803 -0.073 0.000 0.858 57 Q CB -0.815 27.882 28.738 -0.069 0.000 0.907 57 Q HN 0.694 nan 8.270 nan 0.000 0.433 58 G N 0.716 109.422 108.800 -0.156 0.000 2.480 58 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.216 58 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.216 58 G C 1.544 176.395 174.900 -0.082 0.000 1.200 58 G CA 1.478 46.489 45.100 -0.147 0.000 0.782 58 G HN 0.478 nan 8.290 nan 0.000 0.554 59 A N 0.634 123.357 122.820 -0.162 0.000 1.908 59 A HA 0.020 4.336 4.320 -0.007 0.000 0.218 59 A C 2.474 180.012 177.584 -0.078 0.000 1.181 59 A CA 1.540 53.357 52.037 -0.366 0.000 0.627 59 A CB -0.470 17.874 19.000 -1.093 0.000 0.818 59 A HN 0.381 nan 8.150 nan 0.000 0.445 60 L N -0.807 120.381 121.223 -0.059 0.000 2.079 60 L HA -0.232 4.104 4.340 -0.007 0.000 0.210 60 L C 3.067 179.948 176.870 0.019 0.000 1.081 60 L CA 1.032 55.870 54.840 -0.004 0.000 0.752 60 L CB -0.813 41.237 42.059 -0.014 0.000 0.896 60 L HN 0.451 nan 8.230 nan 0.000 0.433 61 A N 0.835 123.661 122.820 0.010 0.000 1.841 61 A HA -0.265 4.051 4.320 -0.007 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 0.021 0.000 0.621 61 A CB -0.829 18.180 19.000 0.015 0.000 0.835 61 A HN 0.420 nan 8.150 nan 0.000 0.445 62 N N 0.312 119.073 118.700 0.101 0.000 2.096 62 N HA -0.184 4.552 4.740 -0.007 0.000 0.195 62 N C 1.452 177.045 175.510 0.137 0.000 1.017 62 N CA 1.927 55.071 53.050 0.157 0.000 0.870 62 N CB -0.467 38.199 38.487 0.297 0.000 1.024 62 N HN 0.501 nan 8.380 nan 0.000 0.434 63 I N 0.299 120.950 120.570 0.136 0.000 2.315 63 I HA -0.103 4.063 4.170 -0.007 0.000 0.248 63 I C 2.206 178.334 176.117 0.019 0.000 1.117 63 I CA 0.741 62.110 61.300 0.115 0.000 1.404 63 I CB -1.719 36.360 38.000 0.131 0.000 1.071 63 I HN 0.042 nan 8.210 nan 0.000 0.419 64 A N 1.265 124.086 122.820 0.001 0.000 1.902 64 A HA -0.123 4.193 4.320 -0.007 0.000 0.217 64 A C 2.562 180.111 177.584 -0.059 0.000 1.181 64 A CA 1.887 53.892 52.037 -0.052 0.000 0.623 64 A CB -0.949 18.036 19.000 -0.025 0.000 0.818 64 A HN 0.244 nan 8.150 nan 0.000 0.443 65 V N 1.039 120.949 119.914 -0.007 0.000 2.231 65 V HA -0.310 3.806 4.120 -0.007 0.000 0.248 65 V C 2.125 178.213 176.094 -0.009 0.000 1.054 65 V CA 2.353 64.656 62.300 0.005 0.000 1.015 65 V CB -0.994 30.856 31.823 0.044 0.000 0.638 65 V HN 0.536 nan 8.190 nan 0.000 0.444 66 D N -0.216 120.194 120.400 0.016 0.000 2.221 66 D HA -0.158 4.478 4.640 -0.007 0.000 0.204 66 D C 2.156 178.415 176.300 -0.067 0.000 0.982 66 D CA 1.118 55.138 54.000 0.034 0.000 0.857 66 D CB -0.179 40.695 40.800 0.122 0.000 0.934 66 D HN 0.507 nan 8.370 nan 0.000 0.475 67 K N 0.884 121.129 120.400 -0.257 0.000 1.991 67 K HA -0.110 4.206 4.320 -0.007 0.000 0.212 67 K C 2.268 178.718 176.600 -0.249 0.000 1.049 67 K CA 1.340 57.288 56.287 -0.565 0.000 0.932 67 K CB -0.159 31.997 32.500 -0.574 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 4.076 4.320 -0.007 0.000 0.217 68 A C 1.829 179.393 177.584 -0.034 0.000 1.191 68 A CA 2.040 54.034 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 -0.082 118.608 118.700 -0.018 0.000 2.060 69 N HA -0.199 4.537 4.740 -0.007 0.000 0.195 69 N C 1.472 176.995 175.510 0.022 0.000 1.028 69 N CA 1.626 54.682 53.050 0.011 0.000 0.861 69 N CB -0.691 37.813 38.487 0.029 0.000 1.029 69 N HN 0.440 nan 8.380 nan 0.000 0.428 70 L N 1.387 122.627 121.223 0.029 0.000 2.131 70 L HA -0.128 4.207 4.340 -0.007 0.000 0.210 70 L C 1.312 178.209 176.870 0.045 0.000 1.092 70 L CA 1.788 56.664 54.840 0.060 0.000 0.759 70 L CB -0.584 41.547 42.059 0.120 0.000 0.903 70 L HN 0.146 nan 8.230 nan 0.000 0.435 71 D N -0.805 119.608 120.400 0.022 0.000 2.117 71 D HA -0.157 4.479 4.640 -0.007 0.000 0.197 71 D C 2.207 178.519 176.300 0.020 0.000 0.987 71 D CA 1.768 55.781 54.000 0.021 0.000 0.829 71 D CB -0.090 40.712 40.800 0.004 0.000 0.961 71 D HN 0.352 nan 8.370 nan 0.000 0.460 72 V N 2.015 121.938 119.914 0.015 0.000 2.237 72 V HA -0.267 3.849 4.120 -0.007 0.000 0.245 72 V C 2.590 178.696 176.094 0.020 0.000 1.046 72 V CA 1.335 63.644 62.300 0.015 0.000 1.007 72 V CB -0.476 31.355 31.823 0.013 0.000 0.638 72 V HN 0.166 nan 8.190 nan 0.000 0.445 73 M N -0.100 119.515 119.600 0.026 0.000 2.195 73 M HA -0.204 4.272 4.480 -0.007 0.000 0.260 73 M C 2.066 178.383 176.300 0.028 0.000 1.066 73 M CA 1.650 56.966 55.300 0.028 0.000 1.089 73 M CB -1.356 31.265 32.600 0.035 0.000 1.377 73 M HN 0.358 nan 8.290 nan 0.000 0.411 74 K N 0.481 120.900 120.400 0.032 0.000 2.057 74 K HA -0.192 4.124 4.320 -0.007 0.000 0.206 74 K C 1.967 178.583 176.600 0.026 0.000 1.050 74 K CA 1.785 58.092 56.287 0.033 0.000 0.935 74 K CB -0.085 32.438 32.500 0.039 0.000 0.715 74 K HN 0.499 nan 8.250 nan 0.000 0.439 75 E N 0.667 120.880 120.200 0.023 0.000 2.112 75 E HA -0.142 4.204 4.350 -0.007 0.000 0.190 75 E C 1.939 178.549 176.600 0.016 0.000 0.979 75 E CA 0.784 57.195 56.400 0.019 0.000 0.814 75 E CB -0.243 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 0.757 121.267 120.500 0.016 0.000 2.117 76 R HA -0.176 4.160 4.340 -0.007 0.000 0.243 76 R C 2.257 178.564 176.300 0.013 0.000 1.143 76 R CA 2.004 58.113 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 -0.662 115.047 115.700 0.015 0.000 2.388 77 S HA -0.025 4.441 4.470 -0.007 0.000 0.223 77 S C 0.649 175.257 174.600 0.014 0.000 1.034 77 S CA 0.696 58.904 58.200 0.014 0.000 0.963 77 S CB -0.821 62.389 63.200 0.017 0.000 0.827 77 S HN 0.669 nan 8.310 nan 0.000 0.481 78 N N 0.317 119.026 118.700 0.016 0.000 2.408 78 N HA 0.152 4.888 4.740 -0.007 0.000 0.293 78 N C 0.349 175.868 175.510 0.015 0.000 1.433 78 N CA 1.167 54.226 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 -2.811 115.900 118.700 0.018 0.000 2.758 79 N HA 0.172 4.908 4.740 -0.007 0.000 0.248 79 N C 1.818 177.339 175.510 0.019 0.000 1.076 79 N CA 2.709 55.770 53.050 0.018 0.000 0.696 79 N CB -2.089 nan 38.487 nan 0.000 0.979 79 N HN 2.651 nan 8.380 nan 0.000 0.550 80 T N -1.569 112.998 114.554 0.021 0.000 3.009 80 T HA 0.662 5.008 4.350 -0.007 0.000 0.258 80 T C 0.766 175.480 174.700 0.024 0.000 1.063 80 T CA 1.945 64.057 62.100 0.020 0.000 1.139 80 T CB -1.284 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 0.215 177.537 177.300 0.037 0.000 1.221 81 P CA 1.242 64.364 63.100 0.038 0.000 0.788 81 P CB -0.177 nan 31.700 nan 0.000 0.904 82 D N -1.801 118.626 120.400 0.044 0.000 4.531 82 D HA 0.564 5.199 4.640 -0.007 0.000 0.189 82 D C 0.542 176.873 176.300 0.052 0.000 1.789 82 D CA 0.698 54.723 54.000 0.041 0.000 1.038 82 D CB -0.367 nan 40.800 nan 0.000 2.493 82 D HN 0.982 nan 8.370 nan 0.000 0.453 83 A N -0.095 122.753 122.820 0.046 0.000 2.242 83 A HA 0.755 5.071 4.320 -0.007 0.000 0.304 83 A C -0.019 177.601 177.584 0.060 0.000 1.100 83 A CA 0.647 52.717 52.037 0.054 0.000 0.860 83 A CB 0.667 19.694 19.000 0.045 0.000 1.168 83 A HN 1.230 nan 8.150 nan 0.000 0.503 84 N N -1.950 116.796 118.700 0.077 0.000 2.629 84 N HA 0.546 5.282 4.740 -0.007 0.000 0.279 84 N C -1.661 173.920 175.510 0.120 0.000 1.344 84 N CA -0.751 52.355 53.050 0.093 0.000 0.789 84 N CB 1.245 39.805 38.487 0.121 0.000 1.508 84 N HN 0.294 nan 8.380 nan 0.000 0.516 85 V N 0.121 120.131 119.914 0.161 0.000 2.313 85 V HA 0.724 4.840 4.120 -0.007 0.000 0.278 85 V C 0.450 176.664 176.094 0.201 0.000 1.017 85 V CA -1.032 61.341 62.300 0.123 0.000 0.823 85 V CB 0.255 32.080 31.823 0.003 0.000 1.010 85 V HN 0.981 nan 8.190 nan 0.000 0.443 86 A N 8.525 131.451 122.820 0.177 0.000 2.483 86 A HA 0.575 4.891 4.320 -0.007 0.000 0.238 86 A C -2.016 175.541 177.584 -0.044 0.000 1.070 86 A CA -0.707 51.419 52.037 0.149 0.000 0.770 86 A CB -0.013 19.055 19.000 0.113 0.000 1.008 86 A HN 0.633 nan 8.150 nan 0.000 0.497 87 P HA 0.328 nan 4.420 nan 0.000 0.284 87 P C -1.030 176.130 177.300 -0.234 0.000 1.258 87 P CA -0.428 62.490 63.100 -0.303 0.000 0.824 87 P CB 1.170 32.423 31.700 -0.745 0.000 1.038 88 E N 0.699 120.766 120.200 -0.223 0.000 2.197 88 E HA 0.444 4.790 4.350 -0.007 0.000 0.281 88 E C -0.616 175.830 176.600 -0.256 0.000 0.995 88 E CA -0.985 55.302 56.400 -0.189 0.000 0.808 88 E CB 1.556 31.165 29.700 -0.153 0.000 1.093 88 E HN 0.157 nan 8.360 nan 0.000 0.394 89 V N 2.616 122.409 119.914 -0.201 0.000 2.628 89 V HA 0.474 4.590 4.120 -0.007 0.000 0.306 89 V C -0.354 175.674 176.094 -0.110 0.000 1.045 89 V CA -0.568 61.608 62.300 -0.207 0.000 0.905 89 V CB 2.148 33.844 31.823 -0.213 0.000 0.997 89 V HN 0.796 nan 8.190 nan 0.000 0.436 90 T N 2.298 116.809 114.554 -0.072 0.000 2.921 90 T HA 0.692 5.038 4.350 -0.007 0.000 0.297 90 T C -0.882 173.864 174.700 0.076 0.000 1.013 90 T CA -0.615 61.506 62.100 0.035 0.000 0.990 90 T CB 1.759 70.684 68.868 0.095 0.000 1.023 90 T HN 0.320 nan 8.240 nan 0.000 0.447 91 V N 4.623 124.597 119.914 0.101 0.000 2.604 91 V HA 0.861 4.977 4.120 -0.007 0.000 0.305 91 V C -0.294 175.850 176.094 0.083 0.000 1.043 91 V CA -0.864 61.492 62.300 0.094 0.000 0.888 91 V CB 1.344 33.235 31.823 0.113 0.000 0.995 91 V HN 0.979 nan 8.190 nan 0.000 0.429 92 L N 1.880 123.077 121.223 -0.043 0.000 2.775 92 L HA 0.775 5.111 4.340 -0.007 0.000 0.263 92 L C -0.332 176.414 176.870 -0.207 0.000 1.017 92 L CA -0.778 54.016 54.840 -0.078 0.000 0.891 92 L CB 2.226 44.349 42.059 0.107 0.000 1.482 92 L HN 0.588 nan 8.230 nan 0.000 0.410 93 S N 0.073 115.683 115.700 -0.150 0.000 2.564 93 S HA 0.280 4.746 4.470 -0.007 0.000 0.278 93 S C 0.759 175.366 174.600 0.013 0.000 1.333 93 S CA -0.207 57.935 58.200 -0.095 0.000 1.048 93 S CB 1.748 65.016 63.200 0.113 0.000 0.900 93 S HN 0.925 nan 8.310 nan 0.000 0.505 94 R N 1.660 122.166 120.500 0.009 0.000 2.092 94 R HA -0.035 4.301 4.340 -0.007 0.000 0.231 94 R C 0.055 176.367 176.300 0.020 0.000 1.119 94 R CA 1.335 57.446 56.100 0.017 0.000 0.970 94 R CB -0.082 30.207 30.300 -0.017 0.000 0.864 94 R HN 0.835 nan 8.270 nan 0.000 0.440 95 S N -0.451 115.265 115.700 0.027 0.000 2.588 95 S HA 0.485 4.951 4.470 -0.007 0.000 0.275 95 S C -2.857 171.780 174.600 0.062 0.000 1.130 95 S CA -1.843 56.375 58.200 0.029 0.000 0.855 95 S CB 1.994 65.190 63.200 -0.006 0.000 1.116 95 S HN -0.068 nan 8.310 nan 0.000 0.472 96 P HA 0.035 nan 4.420 nan 0.000 0.263 96 P C -0.927 176.427 177.300 0.090 0.000 1.162 96 P CA 0.019 63.177 63.100 0.097 0.000 0.758 96 P CB 0.161 31.903 31.700 0.071 0.000 0.773 97 V N 4.958 124.965 119.914 0.156 0.000 2.406 97 V HA 0.257 4.373 4.120 -0.007 0.000 0.272 97 V C 0.355 176.424 176.094 -0.042 0.000 1.043 97 V CA -0.141 62.209 62.300 0.083 0.000 0.915 97 V CB 0.680 32.658 31.823 0.258 0.000 0.988 97 V HN 0.515 nan 8.190 nan 0.000 0.466 98 N N 4.569 123.174 118.700 -0.158 0.000 2.399 98 N HA 0.459 5.195 4.740 -0.007 0.000 0.284 98 N C -0.561 174.794 175.510 -0.259 0.000 1.025 98 N CA -0.598 52.360 53.050 -0.154 0.000 0.885 98 N CB 2.540 40.984 38.487 -0.071 0.000 1.339 98 N HN 0.511 nan 8.380 nan 0.000 0.487 99 L N 1.005 122.055 121.223 -0.288 0.000 2.605 99 L HA -0.107 4.229 4.340 -0.007 0.000 0.296 99 L C 1.741 178.523 176.870 -0.147 0.000 1.255 99 L CA 0.998 55.697 54.840 -0.235 0.000 0.879 99 L CB -0.034 41.982 42.059 -0.072 0.000 1.124 99 L HN 0.937 nan 8.230 nan 0.000 0.507 100 G N 1.479 110.195 108.800 -0.139 0.000 2.377 100 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.250 100 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.250 100 G C 0.405 175.219 174.900 -0.142 0.000 1.039 100 G CA 0.457 45.490 45.100 -0.111 0.000 0.625 100 G HN 0.731 nan 8.290 nan 0.000 0.526 101 E N 2.367 122.464 120.200 -0.171 0.000 2.052 101 E HA 0.417 4.763 4.350 -0.007 0.000 0.283 101 E C -2.274 174.169 176.600 -0.261 0.000 1.071 101 E CA -2.046 54.249 56.400 -0.176 0.000 0.851 101 E CB 0.650 30.266 29.700 -0.140 0.000 1.066 101 E HN 0.185 nan 8.360 nan 0.000 0.396 102 P HA -0.079 nan 4.420 nan 0.000 0.261 102 P C -0.657 176.423 177.300 -0.367 0.000 1.165 102 P CA 0.491 63.395 63.100 -0.326 0.000 0.759 102 P CB 0.436 32.009 31.700 -0.212 0.000 0.772 103 N N 2.278 120.635 118.700 -0.571 0.000 3.102 103 N HA 0.565 5.301 4.740 -0.007 0.000 0.299 103 N C -1.345 174.033 175.510 -0.221 0.000 1.482 103 N CA -0.599 52.203 53.050 -0.413 0.000 0.785 103 N CB 1.444 39.658 38.487 -0.456 0.000 1.680 103 N HN 0.129 nan 8.380 nan 0.000 0.594 104 I N 1.621 122.201 120.570 0.017 0.000 2.533 104 I HA 0.346 4.511 4.170 -0.007 0.000 0.290 104 I C -0.624 175.483 176.117 -0.017 0.000 1.056 104 I CA -0.595 60.725 61.300 0.033 0.000 1.057 104 I CB 2.409 40.364 38.000 -0.074 0.000 1.240 104 I HN 0.268 nan 8.210 nan 0.000 0.423 105 L N 6.583 127.641 121.223 -0.275 0.000 2.307 105 L HA 0.537 4.873 4.340 -0.007 0.000 0.282 105 L C -0.504 176.313 176.870 -0.089 0.000 1.051 105 L CA -0.537 54.007 54.840 -0.493 0.000 0.804 105 L CB 1.455 42.910 42.059 -1.007 0.000 1.197 105 L HN 0.421 nan 8.230 nan 0.000 0.431 106 I N 2.763 123.379 120.570 0.075 0.000 2.378 106 I HA 0.213 4.379 4.170 -0.007 0.000 0.291 106 I C -0.469 175.820 176.117 0.287 0.000 0.992 106 I CA -0.391 61.090 61.300 0.301 0.000 1.154 106 I CB 1.924 40.102 38.000 0.297 0.000 1.315 106 I HN 0.540 nan 8.210 nan 0.000 0.448 107 c N 7.774 126.569 118.600 0.324 0.000 2.251 107 c HA 0.450 5.016 4.570 -0.007 0.000 0.323 107 c C -0.391 173.719 174.090 0.033 0.000 1.241 107 c CA -0.528 55.838 56.329 0.062 0.000 1.601 107 c CB -0.466 41.839 42.510 -0.342 0.000 2.251 107 c HN 0.599 nan 8.230 nan 0.000 0.488 108 F N 7.613 127.440 119.950 -0.206 0.000 2.334 108 F HA 0.622 5.147 4.527 -0.003 0.000 0.367 108 F C -0.270 175.339 175.800 -0.318 0.000 1.115 108 F CA -1.392 56.385 58.000 -0.373 0.000 1.116 108 F CB 0.477 39.264 39.000 -0.355 0.000 1.230 108 F HN 0.483 nan 8.300 nan 0.000 0.484 109 I N 6.048 126.311 120.570 -0.513 0.000 2.312 109 I HA 0.214 4.380 4.170 -0.007 0.000 0.291 109 I C -0.064 175.685 176.117 -0.614 0.000 1.031 109 I CA 0.149 61.119 61.300 -0.550 0.000 1.293 109 I CB 0.581 38.285 38.000 -0.494 0.000 1.403 109 I HN 0.439 nan 8.210 nan 0.000 0.484 110 D N 5.643 125.706 120.400 -0.562 0.000 2.419 110 D HA 0.310 4.946 4.640 -0.007 0.000 0.234 110 D C -0.581 175.667 176.300 -0.087 0.000 1.014 110 D CA -0.678 53.086 54.000 -0.394 0.000 0.919 110 D CB 1.609 42.067 40.800 -0.570 0.000 1.366 110 D HN 0.266 nan 8.370 nan 0.000 0.490 111 K N 1.094 121.482 120.400 -0.020 0.000 4.814 111 K HA -0.212 4.104 4.320 -0.007 0.000 0.295 111 K C -0.693 175.953 176.600 0.076 0.000 0.828 111 K CA 0.675 56.953 56.287 -0.015 0.000 0.895 111 K CB -1.472 30.993 32.500 -0.059 0.000 1.810 111 K HN 0.343 nan 8.250 nan 0.000 0.418 112 F N -2.334 117.502 119.950 -0.190 0.000 2.711 112 F HA 0.805 5.329 4.527 -0.006 0.000 0.313 112 F C -0.721 175.002 175.800 -0.130 0.000 1.141 112 F CA -1.123 56.743 58.000 -0.224 0.000 0.941 112 F CB 2.112 40.865 39.000 -0.412 0.000 1.349 112 F HN -0.043 nan 8.300 nan 0.000 0.464 113 S N 1.434 117.050 115.700 -0.140 0.000 2.608 113 S HA 0.538 5.004 4.470 -0.007 0.000 0.285 113 S C -3.201 171.431 174.600 0.053 0.000 1.108 113 S CA -0.937 57.146 58.200 -0.194 0.000 0.858 113 S CB 1.699 64.760 63.200 -0.231 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 -2.741 174.248 177.300 -0.517 0.000 1.227 114 P CA -1.053 61.831 63.100 -0.359 0.000 0.788 114 P CB -0.449 30.945 31.700 -0.511 0.000 0.926 115 P HA 0.143 nan 4.420 nan 0.000 0.237 115 P C -0.605 175.781 177.300 -1.524 0.000 1.788 115 P CA 0.193 62.230 63.100 -1.772 0.000 1.061 115 P CB 0.070 30.091 31.700 -2.797 0.000 1.967 116 V N 3.615 123.333 119.914 -0.328 0.000 2.852 116 V HA 0.416 4.532 4.120 -0.007 0.000 0.300 116 V C -0.795 175.549 176.094 0.417 0.000 1.205 116 V CA -0.621 61.769 62.300 0.149 0.000 0.940 116 V CB 2.621 34.374 31.823 -0.116 0.000 1.047 116 V HN 0.181 nan 8.190 nan 0.000 0.429 117 V N 3.110 123.287 119.914 0.438 0.000 3.159 117 V HA 0.746 4.862 4.120 -0.007 0.000 0.308 117 V C -0.783 175.390 176.094 0.131 0.000 1.190 117 V CA -0.948 61.491 62.300 0.233 0.000 1.037 117 V CB 2.538 34.396 31.823 0.058 0.000 1.060 117 V HN 0.746 nan 8.190 nan 0.000 0.437 118 N N 0.868 119.594 118.700 0.044 0.000 2.573 118 N HA 0.594 5.330 4.740 -0.007 0.000 0.262 118 N C -1.221 174.216 175.510 -0.122 0.000 1.029 118 N CA 0.024 53.073 53.050 -0.002 0.000 0.882 118 N CB 1.938 40.444 38.487 0.031 0.000 1.204 118 N HN 0.618 nan 8.380 nan 0.000 0.519 119 V N 1.534 121.311 119.914 -0.227 0.000 2.547 119 V HA 0.593 4.709 4.120 -0.007 0.000 0.299 119 V C 0.337 176.218 176.094 -0.354 0.000 1.040 119 V CA -0.296 61.733 62.300 -0.450 0.000 0.913 119 V CB 1.994 33.221 31.823 -0.993 0.000 0.992 119 V HN 0.453 nan 8.190 nan 0.000 0.449 120 T N 2.642 116.976 114.554 -0.368 0.000 2.971 120 T HA 0.371 4.717 4.350 -0.007 0.000 0.304 120 T C -1.150 173.412 174.700 -0.231 0.000 1.038 120 T CA -0.374 61.605 62.100 -0.202 0.000 1.007 120 T CB 0.977 69.798 68.868 -0.079 0.000 1.055 120 T HN 0.589 nan 8.240 nan 0.000 0.451 121 W N 3.303 124.592 121.300 -0.018 0.000 2.316 121 W HA 0.631 5.288 4.660 -0.004 0.000 0.311 121 W C -0.376 176.177 176.519 0.056 0.000 1.217 121 W CA -0.759 56.595 57.345 0.014 0.000 1.199 121 W CB 0.725 30.200 29.460 0.025 0.000 1.202 121 W HN 0.295 nan 8.180 nan 0.000 0.528 122 L N 4.608 126.065 121.223 0.389 0.000 2.349 122 L HA 0.486 4.822 4.340 -0.007 0.000 0.278 122 L C -0.026 177.034 176.870 0.317 0.000 0.996 122 L CA -1.046 53.963 54.840 0.282 0.000 0.825 122 L CB 1.698 43.876 42.059 0.199 0.000 1.243 122 L HN 0.348 nan 8.230 nan 0.000 0.412 123 R N 3.902 124.530 120.500 0.214 0.000 2.239 123 R HA 0.274 4.609 4.340 -0.007 0.000 0.332 123 R C -0.356 175.845 176.300 -0.166 0.000 0.988 123 R CA -0.365 55.763 56.100 0.047 0.000 0.859 123 R CB 0.422 30.820 30.300 0.163 0.000 1.148 123 R HN 0.695 nan 8.270 nan 0.000 0.482 124 N N 3.098 121.517 118.700 -0.469 0.000 2.735 124 N HA -0.190 4.546 4.740 -0.007 0.000 0.248 124 N C 0.525 176.030 175.510 -0.008 0.000 1.083 124 N CA 1.643 54.233 53.050 -0.766 0.000 0.703 124 N CB -1.145 36.954 38.487 -0.646 0.000 1.005 124 N HN 1.056 nan 8.380 nan 0.000 0.550 125 G N -1.937 107.023 108.800 0.267 0.000 2.162 125 G HA2 -0.360 3.596 3.960 -0.007 0.000 0.260 125 G HA3 -0.360 3.596 3.960 -0.007 0.000 0.260 125 G C -0.048 174.928 174.900 0.127 0.000 0.976 125 G CA 0.514 45.752 45.100 0.231 0.000 0.655 125 G HN 0.401 nan 8.290 nan 0.000 0.533 126 R N 0.123 120.679 120.500 0.094 0.000 2.460 126 R HA 0.496 4.832 4.340 -0.007 0.000 0.303 126 R C -2.833 173.533 176.300 0.110 0.000 0.968 126 R CA -2.625 53.523 56.100 0.081 0.000 0.889 126 R CB 0.944 31.273 30.300 0.048 0.000 1.123 126 R HN 0.040 nan 8.270 nan 0.000 0.455 127 P HA 0.076 nan 4.420 nan 0.000 0.270 127 P C -0.513 176.863 177.300 0.127 0.000 1.242 127 P CA -0.045 63.124 63.100 0.115 0.000 0.768 127 P CB 0.565 32.316 31.700 0.084 0.000 0.820 128 V N 4.039 124.059 119.914 0.177 0.000 2.370 128 V HA 0.268 4.384 4.120 -0.007 0.000 0.279 128 V C 1.317 177.510 176.094 0.164 0.000 1.029 128 V CA 0.180 62.574 62.300 0.157 0.000 0.870 128 V CB 1.183 33.102 31.823 0.161 0.000 0.984 128 V HN 0.631 nan 8.190 nan 0.000 0.451 129 T N 0.208 114.832 114.554 0.117 0.000 3.043 129 T HA 0.289 4.635 4.350 -0.007 0.000 0.272 129 T C 0.259 175.012 174.700 0.088 0.000 0.990 129 T CA -0.210 61.960 62.100 0.116 0.000 0.897 129 T CB 0.315 69.239 68.868 0.095 0.000 1.111 129 T HN 0.499 nan 8.240 nan 0.000 0.529 130 E N 1.122 121.361 120.200 0.065 0.000 2.183 130 E HA 0.531 4.877 4.350 -0.007 0.000 0.271 130 E C 0.515 177.128 176.600 0.021 0.000 0.919 130 E CA -0.305 56.120 56.400 0.042 0.000 0.781 130 E CB 1.456 31.175 29.700 0.033 0.000 1.140 130 E HN 0.475 nan 8.360 nan 0.000 0.402 131 G N 1.294 110.101 108.800 0.012 0.000 2.248 131 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.263 131 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.263 131 G C 0.009 174.888 174.900 -0.035 0.000 1.082 131 G CA 0.375 45.464 45.100 -0.018 0.000 0.863 131 G HN 0.534 nan 8.290 nan 0.000 0.495 132 V N -3.069 116.861 119.914 0.026 0.000 3.078 132 V HA 1.024 5.140 4.120 -0.007 0.000 0.311 132 V C -0.067 176.115 176.094 0.147 0.000 1.138 132 V CA 0.070 62.418 62.300 0.079 0.000 1.007 132 V CB 2.115 34.046 31.823 0.179 0.000 1.045 132 V HN 1.854 nan 8.190 nan 0.000 0.432 133 S N 1.066 116.906 115.700 0.234 0.000 2.625 133 S HA 0.873 5.339 4.470 -0.007 0.000 0.271 133 S C -1.118 173.580 174.600 0.162 0.000 1.161 133 S CA -0.239 58.087 58.200 0.210 0.000 0.820 133 S CB 2.118 65.454 63.200 0.226 0.000 1.137 133 S HN 1.721 nan 8.310 nan 0.000 0.470 134 E N -0.358 119.844 120.200 0.003 0.000 2.390 134 E HA 0.602 4.948 4.350 -0.007 0.000 0.280 134 E C -1.254 175.224 176.600 -0.203 0.000 0.992 134 E CA -1.075 55.141 56.400 -0.307 0.000 0.790 134 E CB 1.533 30.817 29.700 -0.693 0.000 1.248 134 E HN 0.722 nan 8.360 nan 0.000 0.447 135 T N -0.545 113.863 114.554 -0.243 0.000 2.927 135 T HA 0.552 4.898 4.350 -0.007 0.000 0.281 135 T C 1.103 175.622 174.700 -0.303 0.000 0.998 135 T CA -0.429 61.560 62.100 -0.186 0.000 1.019 135 T CB 1.198 70.022 68.868 -0.073 0.000 1.061 135 T HN 0.565 nan 8.240 nan 0.000 0.518 136 V N -1.375 118.324 119.914 -0.358 0.000 3.857 136 V HA 0.411 4.527 4.120 -0.007 0.000 0.275 136 V C 0.104 176.030 176.094 -0.279 0.000 0.992 136 V CA -0.860 61.221 62.300 -0.365 0.000 0.998 136 V CB -0.625 30.986 31.823 -0.354 0.000 1.234 136 V HN 0.706 nan 8.190 nan 0.000 0.438 137 F N 1.225 121.177 119.950 0.003 0.000 2.420 137 F HA 0.571 5.092 4.527 -0.010 0.000 0.352 137 F C 0.401 176.290 175.800 0.148 0.000 1.108 137 F CA -0.266 57.764 58.000 0.050 0.000 1.162 137 F CB 0.494 39.385 39.000 -0.182 0.000 1.118 137 F HN 0.232 nan 8.300 nan 0.000 0.510 138 L N 5.363 126.815 121.223 0.381 0.000 2.344 138 L HA 0.535 4.871 4.340 -0.007 0.000 0.272 138 L C -2.240 174.837 176.870 0.344 0.000 1.035 138 L CA -2.025 53.007 54.840 0.319 0.000 0.807 138 L CB 1.697 43.937 42.059 0.300 0.000 1.237 138 L HN 0.325 nan 8.230 nan 0.000 0.442 139 P HA 0.434 nan 4.420 nan 0.000 0.281 139 P C -1.163 176.129 177.300 -0.012 0.000 1.264 139 P CA -0.598 62.519 63.100 0.028 0.000 0.824 139 P CB 1.858 33.557 31.700 -0.002 0.000 1.092 140 R N 0.004 120.432 120.500 -0.119 0.000 3.029 140 R HA 0.306 4.642 4.340 -0.007 0.000 0.239 140 R C 1.016 177.267 176.300 -0.081 0.000 1.351 140 R CA -0.755 55.302 56.100 -0.072 0.000 1.052 140 R CB 0.453 30.693 30.300 -0.099 0.000 1.354 140 R HN 0.333 nan 8.270 nan 0.000 0.499 141 D N 0.784 121.154 120.400 -0.050 0.000 2.263 141 D HA -0.120 4.516 4.640 -0.007 0.000 0.208 141 D C 0.354 176.619 176.300 -0.059 0.000 0.971 141 D CA 1.384 55.356 54.000 -0.048 0.000 0.867 141 D CB 0.018 40.800 40.800 -0.030 0.000 0.929 141 D HN 0.468 nan 8.370 nan 0.000 0.492 142 D N -0.220 120.143 120.400 -0.061 0.000 2.494 142 D HA 0.008 4.644 4.640 -0.007 0.000 0.256 142 D C 0.971 177.241 176.300 -0.051 0.000 1.197 142 D CA -0.437 53.551 54.000 -0.019 0.000 1.096 142 D CB -0.428 40.421 40.800 0.082 0.000 1.191 142 D HN 0.307 nan 8.370 nan 0.000 0.608 143 H N -1.682 117.233 119.070 -0.258 0.000 2.520 143 H HA 0.481 5.032 4.556 -0.007 0.000 0.284 143 H C 0.274 175.272 175.328 -0.550 0.000 1.037 143 H CA -0.633 55.203 56.048 -0.353 0.000 1.168 143 H CB 0.055 29.676 29.762 -0.236 0.000 1.497 143 H HN -0.035 nan 8.280 nan 0.000 0.547 144 L N 0.529 121.355 121.223 -0.662 0.000 2.304 144 L HA 0.435 4.771 4.340 -0.007 0.000 0.268 144 L C -0.744 175.604 176.870 -0.871 0.000 1.010 144 L CA -1.296 53.077 54.840 -0.779 0.000 0.813 144 L CB 1.334 43.108 42.059 -0.475 0.000 1.315 144 L HN 0.109 nan 8.230 nan 0.000 0.445 145 F N -0.427 119.244 119.950 -0.465 0.000 2.557 145 F HA 0.691 5.212 4.527 -0.009 0.000 0.336 145 F C 0.110 175.838 175.800 -0.121 0.000 1.058 145 F CA -0.737 57.050 58.000 -0.355 0.000 0.988 145 F CB 1.503 40.189 39.000 -0.524 0.000 1.275 145 F HN 0.261 nan 8.300 nan 0.000 0.488 146 R N 1.161 121.843 120.500 0.303 0.000 2.795 146 R HA 0.607 4.943 4.340 -0.007 0.000 0.275 146 R C -1.694 174.828 176.300 0.370 0.000 0.981 146 R CA -0.890 55.375 56.100 0.276 0.000 0.917 146 R CB 2.055 32.494 30.300 0.232 0.000 1.202 146 R HN 0.732 nan 8.270 nan 0.000 0.469 147 K N 3.318 123.845 120.400 0.211 0.000 2.569 147 K HA 0.270 4.586 4.320 -0.007 0.000 0.259 147 K C -1.810 174.827 176.600 0.062 0.000 0.932 147 K CA -0.562 55.842 56.287 0.196 0.000 0.833 147 K CB 0.989 33.542 32.500 0.087 0.000 1.340 147 K HN 0.313 nan 8.250 nan 0.000 0.429 148 F N 2.636 122.562 119.950 -0.040 0.000 2.422 148 F HA 0.484 5.012 4.527 0.003 0.000 0.333 148 F C 0.549 176.031 175.800 -0.530 0.000 1.095 148 F CA -0.392 57.487 58.000 -0.202 0.000 1.038 148 F CB 1.214 40.016 39.000 -0.330 0.000 1.156 148 F HN 0.308 nan 8.300 nan 0.000 0.483 149 H N 1.686 120.576 119.070 -0.299 0.000 2.717 149 H HA 0.407 4.959 4.556 -0.007 0.000 0.366 149 H C -1.450 173.848 175.328 -0.050 0.000 1.132 149 H CA -0.625 55.324 56.048 -0.164 0.000 1.180 149 H CB 2.221 31.927 29.762 -0.094 0.000 1.678 149 H HN 0.511 nan 8.280 nan 0.000 0.537 150 Y N 1.223 121.836 120.300 0.522 0.000 2.536 150 Y HA 0.494 5.041 4.550 -0.005 0.000 0.347 150 Y C -0.555 175.265 175.900 -0.135 0.000 1.000 150 Y CA -0.997 57.242 58.100 0.231 0.000 1.051 150 Y CB 2.229 40.733 38.460 0.073 0.000 1.259 150 Y HN 0.420 nan 8.280 nan 0.000 0.468 151 L N 1.079 122.039 121.223 -0.438 0.000 2.505 151 L HA 0.653 4.989 4.340 -0.007 0.000 0.266 151 L C -1.091 175.521 176.870 -0.430 0.000 0.954 151 L CA -0.181 54.177 54.840 -0.803 0.000 0.852 151 L CB 2.097 42.971 42.059 -1.974 0.000 1.282 151 L HN 0.670 nan 8.230 nan 0.000 0.403 152 T N 4.720 119.136 114.554 -0.230 0.000 2.889 152 T HA 0.690 5.036 4.350 -0.007 0.000 0.291 152 T C -0.715 173.978 174.700 -0.013 0.000 0.995 152 T CA 0.059 62.100 62.100 -0.098 0.000 1.092 152 T CB 0.747 69.555 68.868 -0.100 0.000 0.954 152 T HN 0.475 nan 8.240 nan 0.000 0.506 153 F N 0.134 119.916 119.950 -0.281 0.000 2.713 153 F HA 0.664 5.189 4.527 -0.003 0.000 0.311 153 F C -2.331 173.394 175.800 -0.124 0.000 1.141 153 F CA -1.875 55.989 58.000 -0.226 0.000 0.939 153 F CB 0.881 39.618 39.000 -0.439 0.000 1.325 153 F HN 0.340 nan 8.300 nan 0.000 0.453 154 L N 3.204 124.332 121.223 -0.158 0.000 2.277 154 L HA 0.488 4.824 4.340 -0.007 0.000 0.284 154 L C -2.388 174.428 176.870 -0.090 0.000 1.028 154 L CA -1.797 52.907 54.840 -0.228 0.000 0.835 154 L CB 1.447 43.465 42.059 -0.068 0.000 1.215 154 L HN 0.415 nan 8.230 nan 0.000 0.425 155 P HA -0.036 nan 4.420 nan 0.000 0.261 155 P C -0.650 176.677 177.300 0.046 0.000 1.173 155 P CA 0.458 63.533 63.100 -0.042 0.000 0.760 155 P CB 0.722 32.223 31.700 -0.332 0.000 0.783 156 S N 1.295 117.121 115.700 0.210 0.000 2.537 156 S HA 0.357 4.823 4.470 -0.007 0.000 0.270 156 S C 0.816 175.595 174.600 0.299 0.000 1.142 156 S CA -0.513 57.802 58.200 0.192 0.000 0.870 156 S CB 0.846 64.139 63.200 0.156 0.000 1.112 156 S HN 0.310 nan 8.310 nan 0.000 0.466 157 T N 2.007 116.725 114.554 0.272 0.000 3.055 157 T HA 0.025 4.371 4.350 -0.007 0.000 0.265 157 T C 0.672 175.458 174.700 0.144 0.000 1.111 157 T CA 1.047 63.302 62.100 0.259 0.000 1.118 157 T CB -0.248 68.729 68.868 0.183 0.000 0.909 157 T HN 0.743 nan 8.240 nan 0.000 0.501 158 D N 0.684 121.149 120.400 0.108 0.000 2.379 158 D HA 0.107 4.743 4.640 -0.007 0.000 0.208 158 D C -0.201 176.102 176.300 0.005 0.000 1.065 158 D CA -0.022 54.015 54.000 0.060 0.000 0.848 158 D CB 0.195 41.017 40.800 0.036 0.000 0.949 158 D HN 0.288 nan 8.370 nan 0.000 0.509 159 D N 0.460 120.848 120.400 -0.021 0.000 2.217 159 D HA 0.443 5.079 4.640 -0.007 0.000 0.248 159 D C -0.367 175.792 176.300 -0.235 0.000 1.008 159 D CA -0.469 53.382 54.000 -0.249 0.000 0.914 159 D CB 1.056 41.705 40.800 -0.252 0.000 1.182 159 D HN -0.016 nan 8.370 nan 0.000 0.451 160 F N -0.738 119.000 119.950 -0.352 0.000 2.588 160 F HA 0.691 5.215 4.527 -0.004 0.000 0.314 160 F C -1.438 173.985 175.800 -0.628 0.000 1.069 160 F CA -1.319 56.477 58.000 -0.339 0.000 0.931 160 F CB 0.651 39.609 39.000 -0.071 0.000 1.260 160 F HN 0.191 nan 8.300 nan 0.000 0.465 161 Y N 0.049 120.459 120.300 0.183 0.000 2.524 161 Y HA 0.617 5.161 4.550 -0.009 0.000 0.344 161 Y C -0.747 175.172 175.900 0.031 0.000 1.012 161 Y CA -0.906 57.286 58.100 0.154 0.000 1.068 161 Y CB 1.957 40.514 38.460 0.161 0.000 1.249 161 Y HN 0.551 nan 8.280 nan 0.000 0.468 162 D N 0.564 121.148 120.400 0.306 0.000 2.819 162 D HA 0.243 4.879 4.640 -0.007 0.000 0.232 162 D C -1.550 174.830 176.300 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 0.550 nan 8.370 nan 0.000 0.481 163 c N 2.273 120.842 118.600 -0.051 0.000 2.271 163 c HA 0.347 4.913 4.570 -0.007 0.000 0.323 163 c C 0.001 173.914 174.090 -0.294 0.000 1.245 163 c CA -0.410 55.680 56.329 -0.398 0.000 1.548 163 c CB -0.390 41.797 42.510 -0.539 0.000 2.214 163 c HN 0.458 nan 8.230 nan 0.000 0.477 164 E N 4.394 124.414 120.200 -0.299 0.000 2.081 164 E HA 0.471 4.817 4.350 -0.007 0.000 0.276 164 E C -1.046 175.400 176.600 -0.256 0.000 0.950 164 E CA -0.187 56.091 56.400 -0.204 0.000 0.776 164 E CB 1.469 31.101 29.700 -0.115 0.000 1.094 164 E HN 0.639 nan 8.360 nan 0.000 0.402 165 V N 4.210 123.987 119.914 -0.228 0.000 2.435 165 V HA 0.290 4.406 4.120 -0.007 0.000 0.290 165 V C -0.125 175.894 176.094 -0.126 0.000 1.030 165 V CA -0.715 61.446 62.300 -0.231 0.000 0.881 165 V CB 1.838 33.486 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 0.577 5.213 4.640 -0.007 0.000 0.247 166 D C -1.290 175.085 176.300 0.125 0.000 1.070 166 D CA -0.231 53.778 54.000 0.016 0.000 0.842 166 D CB 2.107 42.919 40.800 0.021 0.000 1.361 166 D HN 0.775 nan 8.370 nan 0.000 0.484 167 H N 1.197 120.298 119.070 0.051 0.000 3.037 167 H HA 0.214 4.767 4.556 -0.007 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 0.147 0.000 1.129 167 H CB 0.551 30.329 29.762 0.026 0.000 1.861 167 H HN 0.245 nan 8.280 nan 0.000 0.546 168 W N 2.156 123.040 121.300 -0.693 0.000 2.350 168 W HA 0.034 4.687 4.660 -0.011 0.000 0.289 168 W C 2.143 178.479 176.519 -0.305 0.000 1.215 168 W CA 1.802 58.882 57.345 -0.442 0.000 1.236 168 W CB -0.776 28.426 29.460 -0.429 0.000 1.130 168 W HN 0.778 nan 8.180 nan 0.000 0.541 169 G N -0.310 108.436 108.800 -0.089 0.000 2.848 169 G HA2 0.142 4.098 3.960 -0.007 0.000 0.208 169 G HA3 0.142 4.098 3.960 -0.007 0.000 0.208 169 G C 0.321 175.304 174.900 0.139 0.000 1.152 169 G CA -0.218 44.973 45.100 0.152 0.000 0.789 169 G HN -0.008 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 4.671 4.340 -0.007 0.000 0.282 170 L C 1.078 177.958 176.870 0.017 0.000 1.036 170 L CA -0.962 53.917 54.840 0.064 0.000 0.806 170 L CB 1.678 43.776 42.059 0.065 0.000 1.220 170 L HN 0.005 nan 8.230 nan 0.000 0.429 171 E N 2.032 122.234 120.200 0.005 0.000 2.015 171 E HA -0.130 4.216 4.350 -0.007 0.000 0.191 171 E C 0.340 176.928 176.600 -0.020 0.000 0.991 171 E CA 1.182 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 0.408 120.599 120.200 -0.015 0.000 2.416 172 E HA 0.271 4.617 4.350 -0.007 0.000 0.273 172 E C -2.679 173.912 176.600 -0.016 0.000 0.935 172 E CA -2.298 54.092 56.400 -0.018 0.000 0.784 172 E CB 2.312 32.001 29.700 -0.020 0.000 1.301 172 E HN -0.265 nan 8.360 nan 0.000 0.454 173 P HA -0.096 nan 4.420 nan 0.000 0.261 173 P C -0.583 176.697 177.300 -0.034 0.000 1.165 173 P CA -0.082 63.002 63.100 -0.026 0.000 0.759 173 P CB 0.358 32.042 31.700 -0.028 0.000 0.772 174 L N 3.984 125.177 121.223 -0.051 0.000 2.399 174 L HA 0.437 4.772 4.340 -0.007 0.000 0.266 174 L C 0.517 177.346 176.870 -0.069 0.000 1.114 174 L CA -0.342 54.461 54.840 -0.060 0.000 0.804 174 L CB 0.282 42.292 42.059 -0.083 0.000 1.146 174 L HN 0.469 nan 8.230 nan 0.000 0.451 175 R N 3.326 123.798 120.500 -0.048 0.000 2.631 175 R HA 0.330 4.666 4.340 -0.007 0.000 0.289 175 R C -1.290 175.015 176.300 0.007 0.000 1.303 175 R CA -0.656 55.426 56.100 -0.029 0.000 0.989 175 R CB 0.706 31.005 30.300 -0.002 0.000 1.208 175 R HN 0.446 nan 8.270 nan 0.000 0.461 176 K N 3.069 123.468 120.400 -0.003 0.000 2.227 176 K HA 0.206 4.522 4.320 -0.007 0.000 0.280 176 K C -0.399 176.294 176.600 0.154 0.000 1.041 176 K CA -0.507 55.815 56.287 0.059 0.000 0.905 176 K CB 1.080 33.589 32.500 0.016 0.000 1.068 176 K HN 0.524 nan 8.250 nan 0.000 0.470 177 H N 1.315 120.449 119.070 0.107 0.000 2.496 177 H HA 0.366 4.916 4.556 -0.010 0.000 0.342 177 H C -1.111 174.405 175.328 0.314 0.000 1.170 177 H CA -0.299 55.850 56.048 0.170 0.000 1.274 177 H CB 1.280 31.076 29.762 0.056 0.000 1.538 177 H HN 0.683 nan 8.280 nan 0.000 0.542 178 W N 3.194 124.510 121.300 0.027 0.000 3.800 178 W HA 0.264 4.915 4.660 -0.015 0.000 0.299 178 W C -1.749 174.885 176.519 0.192 0.000 1.231 178 W CA -0.317 57.125 57.345 0.162 0.000 1.232 178 W CB 1.057 30.596 29.460 0.132 0.000 1.291 178 W HN 0.591 nan 8.180 nan 0.000 0.514 179 E N 4.223 124.058 120.200 -0.608 0.000 2.367 179 E HA 0.339 4.685 4.350 -0.007 0.000 0.273 179 E C -1.416 174.613 176.600 -0.951 0.000 0.903 179 E CA -1.269 54.826 56.400 -0.509 0.000 0.764 179 E CB 2.542 32.200 29.700 -0.071 0.000 1.252 179 E HN 0.246 nan 8.360 nan 0.000 0.446 180 F N 1.912 121.485 119.950 -0.627 0.000 2.459 180 F HA 0.230 4.753 4.527 -0.008 0.000 0.346 180 F C -0.310 175.373 175.800 -0.195 0.000 1.128 180 F CA -0.099 57.683 58.000 -0.365 0.000 1.268 180 F CB 0.561 39.563 39.000 0.003 0.000 1.161 180 F HN 0.330 nan 8.300 nan 0.000 0.583 181 E N 4.373 123.997 120.200 -0.959 0.000 2.291 181 E HA 0.193 4.539 4.350 -0.007 0.000 0.276 181 E C -1.031 174.982 176.600 -0.977 0.000 0.896 181 E CA -0.778 55.098 56.400 -0.874 0.000 0.774 181 E CB 2.015 31.499 29.700 -0.360 0.000 1.227 181 E HN 0.629 nan 8.360 nan 0.000 0.413 182 E N 0.000 119.692 120.200 -0.847 0.000 2.725 182 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 182 E CA 0.000 56.212 56.400 -0.313 0.000 0.976 182 E CB 0.000 29.613 29.700 -0.146 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440