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 2iwt_1_B DATA FIRST_RESID 0 DATA SEQUENCE AADPPPVHDT DGHELRADAN YYVLSANRAH GGGLTMAPGH GRHcPLFVSQ DATA SEQUENCE DPNGQHDGFP VRITPYGVAP SDKIIRLSTD VRISFRAYTT cLQSTEWHID DATA SEQUENCE SELAAGRRHV ITGPVKDPSP SGRENAFRIE KYSGAEVHEY KLMSSGDWCQ DATA SEQUENCE DLGVFRDLKG GAWFLGATEP YHVVVFKKAP PA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.589 177.584 0.008 0.000 1.274 0 A CA 0.000 52.043 52.037 0.010 0.000 0.836 0 A CB 0.000 19.005 19.000 0.008 0.000 0.831 1 A N 0.428 123.251 122.820 0.006 0.000 1.872 1 A HA 0.177 4.491 4.320 -0.010 0.000 0.214 1 A C 0.714 178.300 177.584 0.003 0.000 1.187 1 A CA 1.311 53.350 52.037 0.004 0.000 0.614 1 A CB -0.395 18.607 19.000 0.003 0.000 0.826 1 A HN 0.479 nan 8.150 nan 0.000 0.442 2 D N 0.705 121.107 120.400 0.003 0.000 2.362 2 D HA 0.345 4.979 4.640 -0.010 0.000 0.242 2 D C -2.398 173.902 176.300 0.001 0.000 1.132 2 D CA -0.859 53.141 54.000 -0.000 0.000 0.907 2 D CB 0.075 40.874 40.800 -0.003 0.000 1.195 2 D HN 0.076 nan 8.370 nan 0.000 0.429 3 P HA 0.138 nan 4.420 nan 0.000 0.268 3 P C -2.334 174.962 177.300 -0.006 0.000 1.205 3 P CA -0.800 62.299 63.100 -0.003 0.000 0.771 3 P CB 0.038 31.731 31.700 -0.011 0.000 0.858 4 P HA 0.255 nan 4.420 nan 0.000 0.274 4 P C -2.647 174.629 177.300 -0.039 0.000 1.246 4 P CA -1.725 61.382 63.100 0.013 0.000 0.795 4 P CB -0.480 31.256 31.700 0.059 0.000 1.006 5 P HA 0.105 nan 4.420 nan 0.000 0.274 5 P C -0.386 176.696 177.300 -0.363 0.000 1.237 5 P CA -0.095 62.865 63.100 -0.234 0.000 0.793 5 P CB 0.359 31.899 31.700 -0.266 0.000 0.977 6 V N 1.901 121.555 119.914 -0.435 0.000 2.785 6 V HA 0.232 4.346 4.120 -0.010 0.000 0.300 6 V C 0.058 175.817 176.094 -0.558 0.000 1.062 6 V CA -0.013 61.997 62.300 -0.484 0.000 1.029 6 V CB 0.361 31.759 31.823 -0.708 0.000 1.024 6 V HN 0.576 nan 8.190 nan 0.000 0.477 7 H N 0.642 119.740 119.070 0.047 0.000 2.622 7 H HA 0.503 5.052 4.556 -0.010 0.000 0.363 7 H C -0.568 174.794 175.328 0.056 0.000 1.151 7 H CA -0.883 55.211 56.048 0.077 0.000 1.184 7 H CB 1.374 31.261 29.762 0.208 0.000 1.643 7 H HN 0.855 nan 8.280 nan 0.000 0.531 8 D N -0.741 119.726 120.400 0.112 0.000 2.478 8 D HA 0.016 4.650 4.640 -0.010 0.000 0.274 8 D C 1.213 177.429 176.300 -0.141 0.000 1.234 8 D CA -0.317 53.756 54.000 0.121 0.000 1.069 8 D CB 0.086 41.056 40.800 0.283 0.000 1.113 8 D HN 0.592 nan 8.370 nan 0.000 0.571 9 T N -4.012 110.536 114.554 -0.010 0.000 3.051 9 T HA -0.067 4.277 4.350 -0.010 0.000 0.269 9 T C 0.501 175.153 174.700 -0.080 0.000 1.127 9 T CA 0.625 62.679 62.100 -0.076 0.000 1.107 9 T CB -0.264 68.660 68.868 0.093 0.000 0.898 9 T HN 0.320 nan 8.240 nan 0.000 0.517 10 D N 0.804 121.183 120.400 -0.035 0.000 2.363 10 D HA 0.276 4.910 4.640 -0.010 0.000 0.214 10 D C 1.699 177.869 176.300 -0.217 0.000 1.093 10 D CA 0.602 54.595 54.000 -0.012 0.000 0.837 10 D CB 0.217 41.127 40.800 0.184 0.000 0.948 10 D HN 0.563 nan 8.370 nan 0.000 0.507 11 G N 0.943 109.598 108.800 -0.241 0.000 2.179 11 G HA2 -0.275 3.679 3.960 -0.010 0.000 0.260 11 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.260 11 G C 0.194 175.036 174.900 -0.098 0.000 0.977 11 G CA 0.160 45.199 45.100 -0.102 0.000 0.641 11 G HN 0.463 nan 8.290 nan 0.000 0.533 12 H N 0.973 120.135 119.070 0.152 0.000 2.505 12 H HA 0.550 5.100 4.556 -0.011 0.000 0.351 12 H C 0.547 176.030 175.328 0.257 0.000 1.151 12 H CA -0.271 55.899 56.048 0.204 0.000 1.339 12 H CB 0.645 30.488 29.762 0.136 0.000 1.483 12 H HN 0.433 nan 8.280 nan 0.000 0.558 13 E N 1.265 121.660 120.200 0.326 0.000 2.392 13 E HA 0.041 4.385 4.350 -0.010 0.000 0.264 13 E C -0.560 176.027 176.600 -0.021 0.000 1.024 13 E CA -0.514 55.903 56.400 0.028 0.000 0.903 13 E CB 0.746 30.445 29.700 -0.001 0.000 0.963 13 E HN 0.182 nan 8.360 nan 0.000 0.432 14 L N 3.313 124.401 121.223 -0.224 0.000 2.380 14 L HA 0.140 4.474 4.340 -0.010 0.000 0.273 14 L C 0.418 177.202 176.870 -0.144 0.000 1.138 14 L CA 0.836 55.482 54.840 -0.323 0.000 0.832 14 L CB 0.381 42.008 42.059 -0.718 0.000 1.124 14 L HN 0.376 nan 8.230 nan 0.000 0.454 15 R N 2.229 122.753 120.500 0.040 0.000 2.664 15 R HA 0.592 4.926 4.340 -0.010 0.000 0.286 15 R C 0.419 176.742 176.300 0.037 0.000 0.967 15 R CA -0.490 55.630 56.100 0.033 0.000 0.933 15 R CB 1.313 31.650 30.300 0.060 0.000 1.146 15 R HN 0.710 nan 8.270 nan 0.000 0.468 16 A N 1.156 123.966 122.820 -0.016 0.000 2.235 16 A HA -0.082 4.232 4.320 -0.010 0.000 0.208 16 A C 0.474 178.049 177.584 -0.015 0.000 1.172 16 A CA 0.926 52.947 52.037 -0.027 0.000 0.786 16 A CB -0.244 18.729 19.000 -0.046 0.000 0.804 16 A HN 0.778 nan 8.150 nan 0.000 0.479 17 D N -1.285 119.112 120.400 -0.006 0.000 2.501 17 D HA 0.523 5.157 4.640 -0.010 0.000 0.226 17 D C 0.140 176.417 176.300 -0.039 0.000 1.198 17 D CA 0.484 54.471 54.000 -0.023 0.000 0.830 17 D CB -0.142 40.642 40.800 -0.025 0.000 1.014 17 D HN 0.275 nan 8.370 nan 0.000 0.496 18 A N -0.100 122.701 122.820 -0.030 0.000 2.485 18 A HA 0.707 5.021 4.320 -0.010 0.000 0.292 18 A C -0.991 176.468 177.584 -0.210 0.000 1.147 18 A CA -0.923 51.027 52.037 -0.146 0.000 0.750 18 A CB 1.243 20.123 19.000 -0.200 0.000 1.331 18 A HN 0.055 nan 8.150 nan 0.000 0.419 19 N N -0.485 117.960 118.700 -0.426 0.000 2.370 19 N HA 0.722 5.456 4.740 -0.010 0.000 0.303 19 N C -1.778 173.303 175.510 -0.714 0.000 1.103 19 N CA 0.037 52.866 53.050 -0.369 0.000 0.848 19 N CB 1.216 39.549 38.487 -0.258 0.000 1.235 19 N HN 0.535 nan 8.380 nan 0.000 0.496 20 Y N 0.015 120.249 120.300 -0.110 0.000 2.534 20 Y HA 0.384 4.927 4.550 -0.011 0.000 0.345 20 Y C -0.753 175.148 175.900 0.002 0.000 1.031 20 Y CA -0.883 57.192 58.100 -0.042 0.000 1.022 20 Y CB 1.099 39.639 38.460 0.133 0.000 1.292 20 Y HN 0.357 nan 8.280 nan 0.000 0.459 21 Y N 0.753 121.264 120.300 0.352 0.000 2.304 21 Y HA 0.454 4.998 4.550 -0.010 0.000 0.328 21 Y C 0.005 176.072 175.900 0.279 0.000 1.123 21 Y CA -1.137 57.143 58.100 0.300 0.000 1.218 21 Y CB 1.009 39.603 38.460 0.225 0.000 1.207 21 Y HN 0.253 nan 8.280 nan 0.000 0.495 22 V N 6.038 126.203 119.914 0.418 0.000 2.247 22 V HA 0.204 4.318 4.120 -0.010 0.000 0.262 22 V C 0.069 176.273 176.094 0.183 0.000 1.096 22 V CA -0.577 61.843 62.300 0.199 0.000 0.895 22 V CB -0.828 31.151 31.823 0.260 0.000 1.141 22 V HN 0.578 nan 8.190 nan 0.000 0.478 23 L N 2.034 123.324 121.223 0.111 0.000 2.439 23 L HA 0.433 4.767 4.340 -0.010 0.000 0.261 23 L C 0.931 177.833 176.870 0.052 0.000 1.153 23 L CA 0.041 54.948 54.840 0.113 0.000 0.808 23 L CB 1.149 43.269 42.059 0.102 0.000 1.126 23 L HN 0.519 nan 8.230 nan 0.000 0.460 24 S N 0.207 115.974 115.700 0.112 0.000 2.565 24 S HA 0.304 4.768 4.470 -0.010 0.000 0.276 24 S C 0.930 175.521 174.600 -0.014 0.000 1.326 24 S CA -0.010 58.229 58.200 0.065 0.000 1.045 24 S CB 1.471 64.817 63.200 0.244 0.000 0.918 24 S HN 0.673 nan 8.310 nan 0.000 0.505 25 A N 4.250 127.023 122.820 -0.077 0.000 1.968 25 A HA 0.046 4.360 4.320 -0.010 0.000 0.217 25 A C 1.141 178.699 177.584 -0.043 0.000 1.169 25 A CA 0.868 52.882 52.037 -0.038 0.000 0.638 25 A CB -0.358 18.626 19.000 -0.027 0.000 0.812 25 A HN 0.749 nan 8.150 nan 0.000 0.446 26 N N 0.273 118.924 118.700 -0.081 0.000 2.609 26 N HA 0.145 4.879 4.740 -0.010 0.000 0.234 26 N C 0.411 175.852 175.510 -0.116 0.000 1.001 26 N CA -0.440 52.505 53.050 -0.175 0.000 0.926 26 N CB 0.471 38.699 38.487 -0.432 0.000 1.130 26 N HN 0.167 nan 8.380 nan 0.000 0.510 27 R N 1.953 122.426 120.500 -0.045 0.000 2.341 27 R HA -0.039 4.295 4.340 -0.010 0.000 0.213 27 R C 1.079 177.396 176.300 0.029 0.000 1.082 27 R CA 0.483 56.591 56.100 0.014 0.000 1.017 27 R CB -0.376 29.931 30.300 0.012 0.000 0.860 27 R HN 0.498 nan 8.270 nan 0.000 0.473 28 A N 0.141 122.946 122.820 -0.025 0.000 2.238 28 A HA -0.037 4.277 4.320 -0.010 0.000 0.208 28 A C 0.903 178.640 177.584 0.256 0.000 1.177 28 A CA 0.427 52.500 52.037 0.060 0.000 0.804 28 A CB -0.387 18.623 19.000 0.017 0.000 0.823 28 A HN 0.423 nan 8.150 nan 0.000 0.482 29 H N -0.993 118.126 119.070 0.082 0.000 2.542 29 H HA 0.410 4.960 4.556 -0.010 0.000 0.283 29 H C 0.967 176.421 175.328 0.210 0.000 1.059 29 H CA -0.158 55.943 56.048 0.089 0.000 1.162 29 H CB 0.423 30.216 29.762 0.052 0.000 1.539 29 H HN 0.622 nan 8.280 nan 0.000 0.543 30 G N -0.215 108.786 108.800 0.335 0.000 2.408 30 G HA2 0.017 3.971 3.960 -0.010 0.000 0.682 30 G HA3 0.017 3.971 3.960 -0.010 0.000 0.682 30 G C -0.045 174.972 174.900 0.194 0.000 1.303 30 G CA -0.644 44.652 45.100 0.327 0.000 0.966 30 G HN 0.376 nan 8.290 nan 0.000 0.560 31 G N -0.901 107.979 108.800 0.134 0.000 2.782 31 G HA2 0.844 4.798 3.960 -0.010 0.000 0.201 31 G HA3 0.844 4.798 3.960 -0.010 0.000 0.201 31 G C 1.005 176.001 174.900 0.160 0.000 1.374 31 G CA 0.474 45.640 45.100 0.110 0.000 1.039 31 G HN 1.798 nan 8.290 nan 0.000 0.576 32 G N -1.495 107.390 108.800 0.140 0.000 2.570 32 G HA2 0.449 4.402 3.960 -0.010 0.000 0.276 32 G HA3 0.449 4.402 3.960 -0.010 0.000 0.276 32 G C -0.269 174.750 174.900 0.199 0.000 1.346 32 G CA -0.619 44.600 45.100 0.198 0.000 1.034 32 G HN 0.471 nan 8.290 nan 0.000 0.512 33 L N -0.914 120.489 121.223 0.299 0.000 2.344 33 L HA 0.646 4.980 4.340 -0.010 0.000 0.272 33 L C 0.681 177.663 176.870 0.186 0.000 1.035 33 L CA -0.495 54.541 54.840 0.327 0.000 0.807 33 L CB 1.947 44.333 42.059 0.545 0.000 1.237 33 L HN 0.684 nan 8.230 nan 0.000 0.442 34 T N 0.947 115.465 114.554 -0.059 0.000 2.598 34 T HA 0.591 4.935 4.350 -0.010 0.000 0.289 34 T C -1.270 173.148 174.700 -0.471 0.000 1.056 34 T CA -0.626 61.021 62.100 -0.755 0.000 1.088 34 T CB 1.488 69.735 68.868 -1.035 0.000 1.519 34 T HN 0.441 nan 8.240 nan 0.000 0.488 35 M N 1.179 120.500 119.600 -0.464 0.000 2.528 35 M HA 0.777 5.251 4.480 -0.010 0.000 0.321 35 M C -0.909 175.412 176.300 0.035 0.000 1.153 35 M CA -0.875 54.411 55.300 -0.023 0.000 0.951 35 M CB 2.114 34.784 32.600 0.117 0.000 1.705 35 M HN 0.815 nan 8.290 nan 0.000 0.451 36 A N 3.027 125.946 122.820 0.164 0.000 2.594 36 A HA 0.843 5.157 4.320 -0.010 0.000 0.296 36 A C -3.058 174.675 177.584 0.247 0.000 1.056 36 A CA -1.097 51.036 52.037 0.160 0.000 0.693 36 A CB 1.552 20.602 19.000 0.084 0.000 1.278 36 A HN 0.486 nan 8.150 nan 0.000 0.408 37 P HA 0.591 nan 4.420 nan 0.000 0.276 37 P C 0.158 177.424 177.300 -0.056 0.000 1.261 37 P CA 0.021 63.170 63.100 0.083 0.000 0.800 37 P CB 1.693 33.416 31.700 0.039 0.000 1.066 38 G N -0.903 107.680 108.800 -0.363 0.000 2.579 38 G HA2 0.403 4.357 3.960 -0.010 0.000 0.292 38 G HA3 0.403 4.357 3.960 -0.010 0.000 0.292 38 G C -1.126 173.400 174.900 -0.623 0.000 1.484 38 G CA -0.506 44.254 45.100 -0.567 0.000 0.813 38 G HN 0.634 nan 8.290 nan 0.000 0.515 39 H N -0.677 118.210 119.070 -0.305 0.000 2.748 39 H HA -0.226 4.325 4.556 -0.009 0.000 0.322 39 H C 1.825 177.051 175.328 -0.171 0.000 1.208 39 H CA 1.974 57.885 56.048 -0.229 0.000 1.151 39 H CB -1.283 28.299 29.762 -0.298 0.000 1.505 39 H HN 2.467 nan 8.280 nan 0.000 0.429 40 G N -0.581 108.167 108.800 -0.086 0.000 2.284 40 G HA2 -0.388 3.566 3.960 -0.010 0.000 0.261 40 G HA3 -0.388 3.566 3.960 -0.010 0.000 0.261 40 G C 0.670 175.443 174.900 -0.212 0.000 0.997 40 G CA 0.622 45.652 45.100 -0.118 0.000 0.621 40 G HN 0.497 nan 8.290 nan 0.000 0.534 41 R N -0.161 120.249 120.500 -0.149 0.000 2.582 41 R HA 0.522 4.856 4.340 -0.010 0.000 0.271 41 R C 0.953 177.134 176.300 -0.199 0.000 1.078 41 R CA 0.274 56.331 56.100 -0.071 0.000 1.127 41 R CB 0.311 30.663 30.300 0.087 0.000 1.038 41 R HN 0.553 nan 8.270 nan 0.000 0.500 42 H N -1.201 117.905 119.070 0.059 0.000 2.695 42 H HA 0.291 4.841 4.556 -0.010 0.000 0.267 42 H C 0.005 175.379 175.328 0.076 0.000 0.973 42 H CA 0.257 56.339 56.048 0.056 0.000 1.223 42 H CB 0.692 30.481 29.762 0.044 0.000 1.442 42 H HN 0.369 nan 8.280 nan 0.000 0.478 43 c N 1.808 120.538 118.600 0.217 0.000 3.086 43 c HA 0.413 4.977 4.570 -0.010 0.000 0.311 43 c C -2.148 172.020 174.090 0.130 0.000 1.260 43 c CA -1.362 55.058 56.329 0.152 0.000 1.426 43 c CB 2.486 45.064 42.510 0.115 0.000 1.826 43 c HN 0.253 nan 8.230 nan 0.000 0.474 44 P HA 0.349 nan 4.420 nan 0.000 0.277 44 P C -1.178 176.188 177.300 0.110 0.000 1.271 44 P CA -0.233 62.911 63.100 0.073 0.000 0.795 44 P CB 0.495 32.214 31.700 0.032 0.000 1.101 45 L N 0.073 121.369 121.223 0.121 0.000 2.417 45 L HA 0.276 4.610 4.340 -0.010 0.000 0.268 45 L C 0.663 177.630 176.870 0.162 0.000 1.158 45 L CA -0.198 54.760 54.840 0.196 0.000 0.819 45 L CB -1.078 41.088 42.059 0.179 0.000 1.112 45 L HN 0.257 nan 8.230 nan 0.000 0.458 46 F N 0.904 120.839 119.950 -0.026 0.000 2.371 46 F HA 0.315 4.840 4.527 -0.004 0.000 0.329 46 F C 0.533 176.381 175.800 0.079 0.000 1.107 46 F CA -0.656 57.294 58.000 -0.083 0.000 1.137 46 F CB 1.003 39.749 39.000 -0.422 0.000 1.214 46 F HN -0.002 nan 8.300 nan 0.000 0.536 47 V N 2.828 122.831 119.914 0.150 0.000 2.455 47 V HA 0.370 4.484 4.120 -0.010 0.000 0.273 47 V C 0.038 176.299 176.094 0.279 0.000 1.045 47 V CA -0.169 62.197 62.300 0.111 0.000 0.976 47 V CB 0.466 32.028 31.823 -0.434 0.000 0.993 47 V HN 0.856 nan 8.190 nan 0.000 0.475 48 S N 4.232 120.091 115.700 0.264 0.000 2.745 48 S HA 0.653 5.117 4.470 -0.010 0.000 0.306 48 S C -0.815 173.852 174.600 0.112 0.000 1.137 48 S CA -0.843 57.492 58.200 0.224 0.000 0.900 48 S CB 2.091 65.356 63.200 0.109 0.000 1.176 48 S HN 0.658 nan 8.310 nan 0.000 0.520 49 Q N 0.788 120.643 119.800 0.092 0.000 2.333 49 Q HA 0.254 4.588 4.340 -0.010 0.000 0.265 49 Q C -1.383 174.604 176.000 -0.022 0.000 0.989 49 Q CA -0.569 55.297 55.803 0.106 0.000 0.842 49 Q CB 1.232 30.085 28.738 0.191 0.000 1.262 49 Q HN 0.747 nan 8.270 nan 0.000 0.451 50 D N 5.760 126.118 120.400 -0.070 0.000 2.450 50 D HA 0.014 4.648 4.640 -0.010 0.000 0.247 50 D C -1.564 174.571 176.300 -0.276 0.000 1.162 50 D CA -1.479 52.413 54.000 -0.179 0.000 0.879 50 D CB 1.441 42.206 40.800 -0.057 0.000 1.163 50 D HN 0.442 nan 8.370 nan 0.000 0.472 51 P HA -0.093 nan 4.420 nan 0.000 0.233 51 P C 0.262 177.350 177.300 -0.353 0.000 1.167 51 P CA 0.161 62.699 63.100 -0.937 0.000 0.770 51 P CB 0.284 31.089 31.700 -1.493 0.000 0.837 52 N N 0.879 119.389 118.700 -0.315 0.000 2.420 52 N HA 0.107 4.840 4.740 -0.010 0.000 0.249 52 N C 1.537 176.917 175.510 -0.216 0.000 1.033 52 N CA 0.025 52.873 53.050 -0.337 0.000 0.944 52 N CB 0.614 38.668 38.487 -0.721 0.000 1.113 52 N HN -0.121 nan 8.380 nan 0.000 0.502 53 G N 2.512 111.255 108.800 -0.096 0.000 2.499 53 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.221 53 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.221 53 G C 1.093 175.968 174.900 -0.042 0.000 1.109 53 G CA 0.653 45.739 45.100 -0.023 0.000 0.749 53 G HN 0.553 nan 8.290 nan 0.000 0.568 54 Q N 0.131 119.866 119.800 -0.108 0.000 2.378 54 Q HA 0.036 4.370 4.340 -0.010 0.000 0.205 54 Q C 0.290 176.318 176.000 0.046 0.000 0.954 54 Q CA 0.320 56.094 55.803 -0.048 0.000 0.901 54 Q CB -0.034 28.670 28.738 -0.057 0.000 0.981 54 Q HN 0.706 nan 8.270 nan 0.000 0.483 55 H N 0.748 119.786 119.070 -0.052 0.000 2.610 55 H HA 0.066 4.614 4.556 -0.013 0.000 0.336 55 H C 0.217 175.489 175.328 -0.093 0.000 1.087 55 H CA -0.650 55.352 56.048 -0.076 0.000 1.405 55 H CB 1.066 30.781 29.762 -0.080 0.000 1.460 55 H HN -0.010 nan 8.280 nan 0.000 0.538 56 D N 2.603 122.964 120.400 -0.064 0.000 2.347 56 D HA 0.063 4.697 4.640 -0.010 0.000 0.213 56 D C 1.541 177.813 176.300 -0.046 0.000 0.985 56 D CA 0.967 54.827 54.000 -0.233 0.000 0.879 56 D CB 0.319 40.590 40.800 -0.882 0.000 0.919 56 D HN 0.908 nan 8.370 nan 0.000 0.526 57 G N 0.480 109.289 108.800 0.016 0.000 2.593 57 G HA2 -0.254 3.700 3.960 -0.010 0.000 0.237 57 G HA3 -0.254 3.700 3.960 -0.010 0.000 0.237 57 G C -0.600 174.504 174.900 0.341 0.000 1.312 57 G CA -0.629 44.499 45.100 0.047 0.000 0.896 57 G HN 0.079 nan 8.290 nan 0.000 0.574 58 F N 2.536 122.622 119.950 0.228 0.000 2.425 58 F HA 0.610 5.130 4.527 -0.011 0.000 0.331 58 F C -1.227 174.877 175.800 0.506 0.000 1.085 58 F CA -2.628 55.526 58.000 0.256 0.000 1.028 58 F CB 1.252 40.181 39.000 -0.120 0.000 1.177 58 F HN 0.319 nan 8.300 nan 0.000 0.487 59 P HA 0.338 nan 4.420 nan 0.000 0.277 59 P C -0.909 176.613 177.300 0.370 0.000 1.240 59 P CA -0.220 63.020 63.100 0.233 0.000 0.798 59 P CB 1.930 33.536 31.700 -0.156 0.000 0.979 60 V N -0.186 119.861 119.914 0.221 0.000 2.919 60 V HA 0.811 4.925 4.120 -0.010 0.000 0.316 60 V C -0.374 175.725 176.094 0.008 0.000 1.077 60 V CA -1.193 61.147 62.300 0.067 0.000 0.977 60 V CB 1.973 33.686 31.823 -0.184 0.000 1.039 60 V HN 0.464 nan 8.190 nan 0.000 0.441 61 R N 2.236 122.697 120.500 -0.065 0.000 2.494 61 R HA 0.746 5.080 4.340 -0.010 0.000 0.305 61 R C -1.325 174.899 176.300 -0.126 0.000 0.959 61 R CA -0.766 55.302 56.100 -0.053 0.000 0.864 61 R CB 1.140 31.414 30.300 -0.043 0.000 1.159 61 R HN 0.898 nan 8.270 nan 0.000 0.446 62 I N 3.766 124.272 120.570 -0.107 0.000 2.389 62 I HA 0.375 4.539 4.170 -0.010 0.000 0.288 62 I C -0.500 175.548 176.117 -0.114 0.000 0.999 62 I CA -0.631 60.572 61.300 -0.161 0.000 1.129 62 I CB 2.339 40.200 38.000 -0.232 0.000 1.288 62 I HN 0.578 nan 8.210 nan 0.000 0.444 63 T N 6.228 120.723 114.554 -0.098 0.000 2.812 63 T HA 0.384 4.728 4.350 -0.010 0.000 0.282 63 T C -2.581 172.090 174.700 -0.049 0.000 0.990 63 T CA -1.643 60.413 62.100 -0.073 0.000 0.960 63 T CB 1.697 70.519 68.868 -0.076 0.000 0.948 63 T HN 0.210 nan 8.240 nan 0.000 0.438 64 P HA 0.079 nan 4.420 nan 0.000 0.266 64 P C 0.038 177.356 177.300 0.030 0.000 1.195 64 P CA -0.152 62.950 63.100 0.003 0.000 0.768 64 P CB 0.496 32.189 31.700 -0.012 0.000 0.838 65 Y N 2.987 123.276 120.300 -0.018 0.000 2.145 65 Y HA -0.139 4.405 4.550 -0.011 0.000 0.286 65 Y C 2.011 177.905 175.900 -0.010 0.000 1.145 65 Y CA 2.368 60.464 58.100 -0.007 0.000 1.148 65 Y CB -0.591 37.869 38.460 0.001 0.000 0.981 65 Y HN 0.470 nan 8.280 nan 0.000 0.507 66 G N -0.661 108.241 108.800 0.171 0.000 3.048 66 G HA2 0.168 4.122 3.960 -0.010 0.000 0.151 66 G HA3 0.168 4.122 3.960 -0.010 0.000 0.151 66 G C -0.652 174.263 174.900 0.026 0.000 1.803 66 G CA 0.082 45.240 45.100 0.096 0.000 1.047 66 G HN -0.027 nan 8.290 nan 0.000 0.513 67 V N 1.419 121.344 119.914 0.019 0.000 2.498 67 V HA 0.517 4.631 4.120 -0.010 0.000 0.279 67 V C 0.863 176.953 176.094 -0.007 0.000 1.048 67 V CA -0.639 61.661 62.300 0.000 0.000 0.967 67 V CB 0.773 32.597 31.823 0.002 0.000 0.988 67 V HN 0.777 nan 8.190 nan 0.000 0.473 68 A N 7.358 130.169 122.820 -0.017 0.000 2.505 68 A HA 0.416 4.730 4.320 -0.010 0.000 0.271 68 A C -1.837 175.737 177.584 -0.018 0.000 1.112 68 A CA -0.697 51.327 52.037 -0.021 0.000 0.781 68 A CB -0.772 18.212 19.000 -0.027 0.000 1.059 68 A HN 0.754 nan 8.150 nan 0.000 0.508 69 P HA 0.050 nan 4.420 nan 0.000 0.268 69 P C 1.164 178.454 177.300 -0.017 0.000 1.208 69 P CA 0.374 63.464 63.100 -0.017 0.000 0.777 69 P CB 0.765 32.452 31.700 -0.022 0.000 0.875 70 S N 0.708 116.400 115.700 -0.013 0.000 2.419 70 S HA -0.188 4.275 4.470 -0.010 0.000 0.233 70 S C 1.238 175.830 174.600 -0.013 0.000 1.016 70 S CA 1.463 59.656 58.200 -0.012 0.000 0.974 70 S CB -0.827 62.368 63.200 -0.008 0.000 0.786 70 S HN 0.594 nan 8.310 nan 0.000 0.492 71 D N 0.749 121.140 120.400 -0.014 0.000 2.323 71 D HA 0.021 4.655 4.640 -0.010 0.000 0.209 71 D C 0.575 176.863 176.300 -0.020 0.000 0.973 71 D CA 0.230 54.221 54.000 -0.014 0.000 0.874 71 D CB -0.747 40.045 40.800 -0.013 0.000 0.930 71 D HN 0.479 nan 8.370 nan 0.000 0.521 72 K N -0.419 119.965 120.400 -0.026 0.000 3.069 72 K HA -0.132 4.181 4.320 -0.010 0.000 0.267 72 K C -0.570 176.003 176.600 -0.045 0.000 1.082 72 K CA 0.298 56.566 56.287 -0.033 0.000 0.782 72 K CB -1.016 31.469 32.500 -0.025 0.000 1.230 72 K HN 0.327 nan 8.250 nan 0.000 0.488 73 I N 1.728 122.266 120.570 -0.054 0.000 2.353 73 I HA 0.217 4.381 4.170 -0.010 0.000 0.293 73 I C 0.859 176.905 176.117 -0.117 0.000 0.992 73 I CA -0.798 60.453 61.300 -0.082 0.000 1.268 73 I CB 0.976 38.933 38.000 -0.072 0.000 1.387 73 I HN -0.027 nan 8.210 nan 0.000 0.478 74 I N 6.714 127.177 120.570 -0.178 0.000 2.416 74 I HA 0.267 4.431 4.170 -0.010 0.000 0.288 74 I C 0.657 176.631 176.117 -0.238 0.000 1.051 74 I CA -0.133 61.032 61.300 -0.226 0.000 1.375 74 I CB 0.166 37.959 38.000 -0.345 0.000 1.407 74 I HN 0.465 nan 8.210 nan 0.000 0.516 75 R N 5.366 125.757 120.500 -0.181 0.000 2.854 75 R HA 0.655 4.989 4.340 -0.010 0.000 0.271 75 R C -0.481 175.740 176.300 -0.132 0.000 0.996 75 R CA -1.126 54.884 56.100 -0.149 0.000 0.961 75 R CB 1.908 32.154 30.300 -0.090 0.000 1.182 75 R HN 0.378 nan 8.270 nan 0.000 0.479 76 L N 0.775 121.942 121.223 -0.094 0.000 2.474 76 L HA 0.003 4.337 4.340 -0.010 0.000 0.259 76 L C 0.690 177.546 176.870 -0.024 0.000 1.232 76 L CA 0.291 55.104 54.840 -0.046 0.000 0.821 76 L CB 0.365 42.437 42.059 0.022 0.000 1.108 76 L HN 0.807 nan 8.230 nan 0.000 0.495 77 S N -0.674 115.025 115.700 -0.002 0.000 3.405 77 S HA -0.181 4.283 4.470 -0.010 0.000 0.378 77 S C -0.002 174.593 174.600 -0.009 0.000 1.012 77 S CA 0.917 59.117 58.200 -0.000 0.000 1.144 77 S CB -1.457 61.746 63.200 0.004 0.000 0.903 77 S HN 0.763 nan 8.310 nan 0.000 0.470 78 T N 2.093 116.638 114.554 -0.015 0.000 2.841 78 T HA 0.302 4.645 4.350 -0.010 0.000 0.285 78 T C -0.471 174.231 174.700 0.004 0.000 0.991 78 T CA -0.839 61.253 62.100 -0.012 0.000 0.966 78 T CB 1.219 70.072 68.868 -0.025 0.000 0.962 78 T HN 0.042 nan 8.240 nan 0.000 0.438 79 D N 2.759 123.163 120.400 0.007 0.000 2.493 79 D HA 0.320 4.953 4.640 -0.010 0.000 0.240 79 D C 0.388 176.766 176.300 0.130 0.000 1.142 79 D CA 0.270 54.284 54.000 0.024 0.000 0.872 79 D CB 0.801 41.542 40.800 -0.098 0.000 1.173 79 D HN 0.419 nan 8.370 nan 0.000 0.467 80 V N -0.237 119.785 119.914 0.181 0.000 3.159 80 V HA 0.632 4.746 4.120 -0.010 0.000 0.308 80 V C -0.515 175.737 176.094 0.263 0.000 1.190 80 V CA -1.234 61.170 62.300 0.173 0.000 1.037 80 V CB 2.331 34.171 31.823 0.028 0.000 1.060 80 V HN 0.343 nan 8.190 nan 0.000 0.437 81 R N 1.301 121.885 120.500 0.139 0.000 2.589 81 R HA 0.816 5.150 4.340 -0.010 0.000 0.293 81 R C -1.220 175.041 176.300 -0.065 0.000 0.963 81 R CA -0.658 55.515 56.100 0.121 0.000 0.905 81 R CB 2.092 32.402 30.300 0.017 0.000 1.144 81 R HN 0.761 nan 8.270 nan 0.000 0.459 82 I N 1.385 121.845 120.570 -0.184 0.000 2.498 82 I HA 0.323 4.486 4.170 -0.010 0.000 0.290 82 I C -0.347 175.382 176.117 -0.647 0.000 1.032 82 I CA -0.559 60.376 61.300 -0.608 0.000 1.073 82 I CB 2.183 39.405 38.000 -1.297 0.000 1.251 82 I HN 0.655 nan 8.210 nan 0.000 0.426 83 S N 4.510 119.912 115.700 -0.496 0.000 2.546 83 S HA 0.632 5.096 4.470 -0.010 0.000 0.274 83 S C -0.926 173.594 174.600 -0.134 0.000 1.121 83 S CA -0.761 57.300 58.200 -0.233 0.000 0.887 83 S CB 1.474 64.660 63.200 -0.025 0.000 1.094 83 S HN 0.255 nan 8.310 nan 0.000 0.474 84 F N 1.868 121.918 119.950 0.166 0.000 2.443 84 F HA 0.444 4.967 4.527 -0.008 0.000 0.353 84 F C 1.498 177.364 175.800 0.109 0.000 1.101 84 F CA -0.508 57.621 58.000 0.216 0.000 1.226 84 F CB 0.693 39.914 39.000 0.368 0.000 1.140 84 F HN 0.431 nan 8.300 nan 0.000 0.557 85 R N 3.156 123.838 120.500 0.305 0.000 3.070 85 R HA 0.655 4.989 4.340 -0.010 0.000 0.252 85 R C -0.821 175.516 176.300 0.062 0.000 1.370 85 R CA -0.267 55.911 56.100 0.130 0.000 1.482 85 R CB 0.160 30.497 30.300 0.062 0.000 1.220 85 R HN 0.700 nan 8.270 nan 0.000 0.622 86 A N 1.458 124.291 122.820 0.022 0.000 2.608 86 A HA 0.307 4.621 4.320 -0.010 0.000 0.292 86 A C -1.748 175.783 177.584 -0.088 0.000 1.066 86 A CA -0.801 51.119 52.037 -0.196 0.000 0.676 86 A CB 0.892 19.473 19.000 -0.698 0.000 1.277 86 A HN 0.451 nan 8.150 nan 0.000 0.413 87 Y N 0.720 120.883 120.300 -0.228 0.000 2.411 87 Y HA 0.494 5.037 4.550 -0.013 0.000 0.333 87 Y C 0.714 176.583 175.900 -0.052 0.000 1.186 87 Y CA 1.569 59.605 58.100 -0.106 0.000 1.381 87 Y CB 0.923 39.324 38.460 -0.099 0.000 1.273 87 Y HN 0.744 nan 8.280 nan 0.000 0.546 88 T N 3.941 118.077 114.554 -0.696 0.000 2.841 88 T HA 0.203 4.547 4.350 -0.010 0.000 0.285 88 T C 0.687 175.009 174.700 -0.629 0.000 0.991 88 T CA -0.063 61.792 62.100 -0.409 0.000 0.966 88 T CB 0.680 69.450 68.868 -0.163 0.000 0.962 88 T HN 0.825 nan 8.240 nan 0.000 0.438 89 T N 0.812 115.254 114.554 -0.187 0.000 3.113 89 T HA -0.013 4.331 4.350 -0.010 0.000 0.263 89 T C 1.709 176.392 174.700 -0.028 0.000 1.143 89 T CA 0.467 62.554 62.100 -0.021 0.000 1.090 89 T CB -0.547 68.397 68.868 0.125 0.000 0.922 89 T HN 0.610 nan 8.240 nan 0.000 0.521 90 c N 1.391 119.960 118.600 -0.051 0.000 2.791 90 c HA 0.455 5.019 4.570 -0.010 0.000 0.270 90 c C 1.389 175.454 174.090 -0.042 0.000 1.257 90 c CA -0.902 55.423 56.329 -0.007 0.000 1.699 90 c CB -1.748 40.783 42.510 0.036 0.000 1.904 90 c HN 0.755 nan 8.230 nan 0.000 0.603 91 L N -0.108 121.037 121.223 -0.131 0.000 3.905 91 L HA -0.317 4.017 4.340 -0.010 0.000 0.437 91 L C 0.447 177.280 176.870 -0.063 0.000 1.152 91 L CA 0.779 55.539 54.840 -0.133 0.000 0.935 91 L CB -2.519 39.501 42.059 -0.064 0.000 1.841 91 L HN 0.572 nan 8.230 nan 0.000 0.998 92 Q N -0.811 118.966 119.800 -0.039 0.000 3.321 92 Q HA 0.506 4.840 4.340 -0.010 0.000 0.257 92 Q C 0.215 176.231 176.000 0.026 0.000 1.041 92 Q CA -0.664 55.141 55.803 0.003 0.000 0.789 92 Q CB 1.084 29.835 28.738 0.023 0.000 2.366 92 Q HN 0.193 nan 8.270 nan 0.000 0.416 93 S N 0.558 116.290 115.700 0.054 0.000 2.549 93 S HA 0.030 4.494 4.470 -0.010 0.000 0.286 93 S C 0.662 175.345 174.600 0.138 0.000 1.314 93 S CA 0.279 58.530 58.200 0.084 0.000 1.062 93 S CB 0.224 63.475 63.200 0.086 0.000 0.865 93 S HN 0.628 nan 8.310 nan 0.000 0.498 94 T N 1.169 115.822 114.554 0.166 0.000 3.105 94 T HA 0.271 4.615 4.350 -0.010 0.000 0.253 94 T C 0.354 175.249 174.700 0.325 0.000 1.047 94 T CA -0.407 61.856 62.100 0.272 0.000 0.944 94 T CB -0.126 68.915 68.868 0.288 0.000 1.016 94 T HN 0.707 nan 8.240 nan 0.000 0.544 95 E N 0.908 121.257 120.200 0.249 0.000 2.354 95 E HA 0.192 4.536 4.350 -0.010 0.000 0.269 95 E C -0.785 176.077 176.600 0.437 0.000 1.036 95 E CA -0.924 55.624 56.400 0.246 0.000 0.876 95 E CB 0.477 30.276 29.700 0.166 0.000 1.009 95 E HN 0.347 nan 8.360 nan 0.000 0.416 96 W N 4.434 125.806 121.300 0.121 0.000 2.218 96 W HA 0.186 4.841 4.660 -0.008 0.000 0.326 96 W C 0.362 177.148 176.519 0.445 0.000 1.276 96 W CA -0.278 57.165 57.345 0.164 0.000 1.210 96 W CB 0.276 29.685 29.460 -0.086 0.000 1.143 96 W HN 0.477 nan 8.180 nan 0.000 0.563 97 H N 0.963 120.340 119.070 0.513 0.000 3.046 97 H HA 0.405 4.955 4.556 -0.010 0.000 0.363 97 H C -1.402 174.122 175.328 0.328 0.000 1.203 97 H CA -1.237 55.057 56.048 0.411 0.000 1.169 97 H CB 1.102 30.992 29.762 0.214 0.000 1.851 97 H HN 0.373 nan 8.280 nan 0.000 0.546 98 I N 2.250 122.984 120.570 0.274 0.000 2.496 98 I HA 0.026 4.189 4.170 -0.010 0.000 0.285 98 I C 0.204 176.361 176.117 0.065 0.000 1.080 98 I CA 0.206 61.616 61.300 0.183 0.000 1.404 98 I CB 0.284 38.436 38.000 0.254 0.000 1.403 98 I HN 0.560 nan 8.210 nan 0.000 0.539 99 D N 4.777 125.168 120.400 -0.015 0.000 2.412 99 D HA -0.056 4.578 4.640 -0.010 0.000 0.257 99 D C 1.102 177.409 176.300 0.011 0.000 1.217 99 D CA 0.636 54.619 54.000 -0.028 0.000 0.897 99 D CB 0.976 41.754 40.800 -0.035 0.000 1.132 99 D HN 0.587 nan 8.370 nan 0.000 0.493 100 S N 2.986 118.694 115.700 0.014 0.000 2.474 100 S HA -0.084 4.380 4.470 -0.010 0.000 0.235 100 S C 0.563 175.139 174.600 -0.039 0.000 0.997 100 S CA 0.609 58.782 58.200 -0.046 0.000 0.949 100 S CB 0.092 63.272 63.200 -0.033 0.000 0.766 100 S HN 0.524 nan 8.310 nan 0.000 0.517 101 E N -0.174 120.025 120.200 -0.002 0.000 2.292 101 E HA 0.371 4.715 4.350 -0.010 0.000 0.258 101 E C -1.028 175.588 176.600 0.027 0.000 1.115 101 E CA -0.599 55.806 56.400 0.008 0.000 0.929 101 E CB 0.736 30.449 29.700 0.021 0.000 1.161 101 E HN 0.076 nan 8.360 nan 0.000 0.453 102 L N 1.506 122.743 121.223 0.024 0.000 2.679 102 L HA 0.354 4.687 4.340 -0.010 0.000 0.238 102 L C -0.822 176.061 176.870 0.021 0.000 1.330 102 L CA -0.116 54.740 54.840 0.026 0.000 0.935 102 L CB 0.178 42.243 42.059 0.009 0.000 1.243 102 L HN 0.539 nan 8.230 nan 0.000 0.484 103 A N 2.570 125.432 122.820 0.070 0.000 2.492 103 A HA 0.519 4.833 4.320 -0.010 0.000 0.254 103 A C 1.470 179.020 177.584 -0.056 0.000 1.091 103 A CA 0.393 52.449 52.037 0.032 0.000 0.768 103 A CB -0.116 18.948 19.000 0.106 0.000 1.028 103 A HN 1.789 nan 8.150 nan 0.000 0.498 104 A N 1.939 124.655 122.820 -0.173 0.000 2.847 104 A HA 0.181 4.495 4.320 -0.010 0.000 0.263 104 A C 1.984 179.471 177.584 -0.163 0.000 1.391 104 A CA 1.521 53.407 52.037 -0.252 0.000 0.866 104 A CB -1.873 16.789 19.000 -0.562 0.000 1.057 104 A HN 3.117 nan 8.150 nan 0.000 0.673 105 G N -2.197 106.542 108.800 -0.103 0.000 2.246 105 G HA2 -0.132 3.822 3.960 -0.010 0.000 0.273 105 G HA3 -0.132 3.822 3.960 -0.010 0.000 0.273 105 G C -0.097 174.732 174.900 -0.119 0.000 1.055 105 G CA 1.047 46.099 45.100 -0.080 0.000 0.851 105 G HN 1.546 nan 8.290 nan 0.000 0.500 106 R N -1.735 118.670 120.500 -0.158 0.000 2.604 106 R HA 0.565 4.899 4.340 -0.010 0.000 0.270 106 R C -0.516 175.654 176.300 -0.216 0.000 1.052 106 R CA -1.194 54.725 56.100 -0.302 0.000 0.902 106 R CB 1.269 31.055 30.300 -0.855 0.000 1.233 106 R HN 0.097 nan 8.270 nan 0.000 0.455 107 R N 1.633 122.099 120.500 -0.057 0.000 2.196 107 R HA 0.270 4.604 4.340 -0.010 0.000 0.340 107 R C -0.961 175.372 176.300 0.055 0.000 1.043 107 R CA -0.157 55.992 56.100 0.081 0.000 0.883 107 R CB 0.158 30.620 30.300 0.270 0.000 1.078 107 R HN 0.536 nan 8.270 nan 0.000 0.462 108 H N 0.591 119.759 119.070 0.163 0.000 2.525 108 H HA 0.401 4.951 4.556 -0.009 0.000 0.340 108 H C -0.463 174.880 175.328 0.025 0.000 1.168 108 H CA -0.718 55.426 56.048 0.161 0.000 1.247 108 H CB 1.414 31.272 29.762 0.160 0.000 1.568 108 H HN 0.184 nan 8.280 nan 0.000 0.536 109 V N 4.000 124.001 119.914 0.145 0.000 2.432 109 V HA 0.252 4.366 4.120 -0.010 0.000 0.275 109 V C 0.303 176.249 176.094 -0.247 0.000 1.043 109 V CA -0.220 62.066 62.300 -0.024 0.000 0.925 109 V CB 0.045 31.797 31.823 -0.117 0.000 0.985 109 V HN 0.568 nan 8.190 nan 0.000 0.466 110 I N 2.228 122.568 120.570 -0.383 0.000 3.239 110 I HA 0.888 5.052 4.170 -0.010 0.000 0.314 110 I C 0.190 176.138 176.117 -0.282 0.000 1.126 110 I CA -0.583 60.429 61.300 -0.480 0.000 0.973 110 I CB 2.569 40.143 38.000 -0.710 0.000 1.252 110 I HN 0.599 nan 8.210 nan 0.000 0.463 111 T N -0.588 113.912 114.554 -0.089 0.000 2.797 111 T HA 0.837 5.181 4.350 -0.010 0.000 0.267 111 T C 0.592 175.419 174.700 0.213 0.000 0.986 111 T CA -0.191 62.005 62.100 0.161 0.000 0.999 111 T CB 0.639 69.645 68.868 0.231 0.000 1.508 111 T HN 2.085 nan 8.240 nan 0.000 0.595 112 G N 1.273 110.197 108.800 0.208 0.000 2.698 112 G HA2 -0.024 3.930 3.960 -0.010 0.000 0.233 112 G HA3 -0.024 3.930 3.960 -0.010 0.000 0.233 112 G C -2.712 172.273 174.900 0.143 0.000 1.352 112 G CA -0.431 44.762 45.100 0.154 0.000 0.879 112 G HN 0.894 nan 8.290 nan 0.000 0.567 113 P HA 0.389 nan 4.420 nan 0.000 0.271 113 P C 0.120 177.373 177.300 -0.078 0.000 1.218 113 P CA -0.185 62.912 63.100 -0.006 0.000 0.780 113 P CB 1.012 32.714 31.700 0.003 0.000 0.901 114 V N 4.939 124.721 119.914 -0.220 0.000 2.387 114 V HA 0.026 4.140 4.120 -0.010 0.000 0.260 114 V C 1.724 177.761 176.094 -0.096 0.000 1.054 114 V CA 0.244 62.354 62.300 -0.315 0.000 0.967 114 V CB 0.091 31.710 31.823 -0.339 0.000 1.036 114 V HN 0.536 nan 8.190 nan 0.000 0.481 115 K N 2.279 122.671 120.400 -0.014 0.000 2.243 115 K HA 0.039 4.353 4.320 -0.010 0.000 0.201 115 K C 0.556 177.156 176.600 0.000 0.000 1.051 115 K CA 0.581 56.871 56.287 0.006 0.000 0.970 115 K CB 0.222 32.741 32.500 0.032 0.000 0.755 115 K HN 0.624 nan 8.250 nan 0.000 0.465 116 D N 1.434 121.837 120.400 0.004 0.000 2.502 116 D HA 0.158 4.791 4.640 -0.010 0.000 0.301 116 D C -2.386 173.901 176.300 -0.022 0.000 1.202 116 D CA -2.207 51.789 54.000 -0.007 0.000 0.878 116 D CB 0.785 41.585 40.800 0.000 0.000 1.062 116 D HN -0.052 nan 8.370 nan 0.000 0.499 117 P HA 0.074 nan 4.420 nan 0.000 0.271 117 P C -0.276 176.999 177.300 -0.042 0.000 1.233 117 P CA -0.151 62.923 63.100 -0.043 0.000 0.795 117 P CB 0.745 32.421 31.700 -0.041 0.000 0.936 118 S N -1.290 114.384 115.700 -0.044 0.000 2.599 118 S HA 0.512 4.975 4.470 -0.010 0.000 0.294 118 S C -2.114 172.464 174.600 -0.037 0.000 1.094 118 S CA -1.328 56.842 58.200 -0.050 0.000 0.931 118 S CB 1.163 64.320 63.200 -0.071 0.000 1.093 118 S HN 0.153 nan 8.310 nan 0.000 0.488 119 P HA -0.079 nan 4.420 nan 0.000 0.222 119 P C 1.273 178.562 177.300 -0.019 0.000 1.142 119 P CA 1.407 64.492 63.100 -0.025 0.000 0.788 119 P CB 0.030 31.715 31.700 -0.026 0.000 0.767 120 S N -2.527 113.159 115.700 -0.024 0.000 2.497 120 S HA 0.260 4.723 4.470 -0.010 0.000 0.221 120 S C 1.643 176.246 174.600 0.007 0.000 1.037 120 S CA 0.492 58.684 58.200 -0.013 0.000 0.920 120 S CB -0.915 62.268 63.200 -0.029 0.000 0.800 120 S HN 0.226 nan 8.310 nan 0.000 0.505 121 G N 1.778 110.579 108.800 0.001 0.000 2.198 121 G HA2 -0.257 3.697 3.960 -0.010 0.000 0.257 121 G HA3 -0.257 3.697 3.960 -0.010 0.000 0.257 121 G C 0.504 175.449 174.900 0.076 0.000 1.042 121 G CA 0.357 45.473 45.100 0.026 0.000 0.791 121 G HN 0.558 nan 8.290 nan 0.000 0.502 122 R N -0.784 119.733 120.500 0.027 0.000 2.472 122 R HA 0.215 4.549 4.340 -0.010 0.000 0.279 122 R C 1.725 178.013 176.300 -0.020 0.000 0.953 122 R CA 0.375 56.477 56.100 0.003 0.000 1.088 122 R CB 0.150 30.385 30.300 -0.107 0.000 1.197 122 R HN 0.398 nan 8.270 nan 0.000 0.536 123 E N 1.264 121.466 120.200 0.003 0.000 2.233 123 E HA -0.220 4.124 4.350 -0.010 0.000 0.199 123 E C 0.915 177.555 176.600 0.067 0.000 1.004 123 E CA 1.422 57.836 56.400 0.024 0.000 0.819 123 E CB -0.171 29.583 29.700 0.089 0.000 0.738 123 E HN 0.384 nan 8.360 nan 0.000 0.478 124 N N 0.113 118.898 118.700 0.143 0.000 2.276 124 N HA 0.135 4.869 4.740 -0.010 0.000 0.212 124 N C -0.606 175.036 175.510 0.220 0.000 1.127 124 N CA 0.218 53.432 53.050 0.272 0.000 0.834 124 N CB 0.230 38.913 38.487 0.327 0.000 1.014 124 N HN 0.068 nan 8.380 nan 0.000 0.491 125 A N 0.243 123.005 122.820 -0.098 0.000 2.274 125 A HA 0.691 5.005 4.320 -0.010 0.000 0.309 125 A C -1.040 176.289 177.584 -0.424 0.000 1.226 125 A CA -0.443 51.504 52.037 -0.150 0.000 0.853 125 A CB 0.300 19.051 19.000 -0.415 0.000 1.146 125 A HN 0.202 nan 8.150 nan 0.000 0.518 126 F N 0.611 120.630 119.950 0.115 0.000 2.640 126 F HA 0.741 5.262 4.527 -0.010 0.000 0.324 126 F C 0.497 176.324 175.800 0.046 0.000 1.077 126 F CA -0.536 57.528 58.000 0.106 0.000 0.965 126 F CB 2.269 41.356 39.000 0.145 0.000 1.351 126 F HN 0.538 nan 8.300 nan 0.000 0.487 127 R N 0.918 121.568 120.500 0.250 0.000 2.651 127 R HA 0.644 4.978 4.340 -0.010 0.000 0.278 127 R C -1.665 174.702 176.300 0.112 0.000 1.010 127 R CA -0.852 55.319 56.100 0.118 0.000 0.896 127 R CB 2.734 33.069 30.300 0.059 0.000 1.211 127 R HN 0.523 nan 8.270 nan 0.000 0.456 128 I N 2.420 123.015 120.570 0.043 0.000 2.353 128 I HA 0.318 4.482 4.170 -0.010 0.000 0.293 128 I C 0.029 176.188 176.117 0.070 0.000 0.992 128 I CA -0.357 60.971 61.300 0.046 0.000 1.268 128 I CB 1.288 39.219 38.000 -0.114 0.000 1.387 128 I HN 0.373 nan 8.210 nan 0.000 0.478 129 E N 4.745 125.039 120.200 0.156 0.000 2.416 129 E HA 0.516 4.860 4.350 -0.010 0.000 0.273 129 E C -1.170 175.604 176.600 0.291 0.000 0.935 129 E CA -1.083 55.417 56.400 0.166 0.000 0.784 129 E CB 2.435 32.179 29.700 0.073 0.000 1.301 129 E HN 0.260 nan 8.360 nan 0.000 0.454 130 K N 0.008 120.533 120.400 0.209 0.000 2.177 130 K HA 0.551 4.865 4.320 -0.010 0.000 0.238 130 K C -1.045 175.646 176.600 0.152 0.000 1.015 130 K CA -0.392 55.981 56.287 0.144 0.000 0.922 130 K CB 0.639 33.161 32.500 0.037 0.000 1.127 130 K HN 0.491 nan 8.250 nan 0.000 0.469 131 Y N -3.200 117.081 120.300 -0.031 0.000 2.670 131 Y HA 0.456 5.000 4.550 -0.010 0.000 0.334 131 Y C -0.566 175.339 175.900 0.007 0.000 1.185 131 Y CA -1.421 56.657 58.100 -0.037 0.000 1.053 131 Y CB 0.925 39.344 38.460 -0.068 0.000 1.298 131 Y HN 0.370 nan 8.280 nan 0.000 0.459 132 S N 0.985 116.756 115.700 0.118 0.000 2.509 132 S HA 0.410 4.874 4.470 -0.010 0.000 0.287 132 S C 1.073 175.684 174.600 0.018 0.000 1.248 132 S CA 1.099 59.321 58.200 0.038 0.000 1.089 132 S CB -0.922 62.327 63.200 0.081 0.000 0.900 132 S HN 2.089 nan 8.310 nan 0.000 0.496 133 G N 3.076 111.817 108.800 -0.098 0.000 2.132 133 G HA2 -0.091 3.863 3.960 -0.010 0.000 0.228 133 G HA3 -0.091 3.863 3.960 -0.010 0.000 0.228 133 G C 0.140 174.911 174.900 -0.215 0.000 1.000 133 G CA -0.066 44.981 45.100 -0.089 0.000 0.693 133 G HN 1.328 nan 8.290 nan 0.000 0.515 134 A N -0.045 122.453 122.820 -0.537 0.000 2.363 134 A HA 0.650 4.964 4.320 -0.010 0.000 0.270 134 A C 0.619 177.979 177.584 -0.373 0.000 1.121 134 A CA -0.193 51.372 52.037 -0.786 0.000 0.800 134 A CB 0.556 18.687 19.000 -1.448 0.000 1.052 134 A HN 0.290 nan 8.150 nan 0.000 0.493 135 E N 0.784 120.840 120.200 -0.239 0.000 2.374 135 E HA 0.174 4.518 4.350 -0.010 0.000 0.260 135 E C 0.222 176.695 176.600 -0.211 0.000 1.101 135 E CA -0.386 55.913 56.400 -0.168 0.000 0.907 135 E CB 1.429 31.074 29.700 -0.091 0.000 1.014 135 E HN 0.457 nan 8.360 nan 0.000 0.427 136 V N 3.324 123.112 119.914 -0.210 0.000 2.788 136 V HA -0.106 4.008 4.120 -0.010 0.000 0.307 136 V C 0.554 176.534 176.094 -0.190 0.000 1.069 136 V CA 0.972 63.112 62.300 -0.266 0.000 1.173 136 V CB -0.521 31.078 31.823 -0.373 0.000 0.925 136 V HN 0.895 nan 8.190 nan 0.000 0.492 137 H N 1.404 120.388 119.070 -0.143 0.000 3.641 137 H HA -0.137 4.412 4.556 -0.010 0.000 0.193 137 H C 0.270 175.492 175.328 -0.176 0.000 1.013 137 H CA 1.033 57.066 56.048 -0.024 0.000 1.212 137 H CB -0.766 29.039 29.762 0.072 0.000 1.089 137 H HN 0.823 nan 8.280 nan 0.000 0.339 138 E N 0.404 120.407 120.200 -0.327 0.000 2.191 138 E HA 0.557 4.901 4.350 -0.010 0.000 0.274 138 E C -0.798 175.528 176.600 -0.457 0.000 0.948 138 E CA -0.447 55.827 56.400 -0.210 0.000 0.802 138 E CB 1.894 31.579 29.700 -0.024 0.000 1.137 138 E HN 0.140 nan 8.360 nan 0.000 0.397 139 Y N 0.065 120.516 120.300 0.251 0.000 2.677 139 Y HA 0.352 4.895 4.550 -0.011 0.000 0.334 139 Y C -0.327 175.700 175.900 0.212 0.000 1.154 139 Y CA -1.211 57.063 58.100 0.290 0.000 1.070 139 Y CB 1.665 40.300 38.460 0.291 0.000 1.294 139 Y HN 0.379 nan 8.280 nan 0.000 0.475 140 K N 0.813 121.410 120.400 0.329 0.000 2.443 140 K HA 0.854 5.168 4.320 -0.010 0.000 0.251 140 K C -1.992 174.698 176.600 0.150 0.000 0.972 140 K CA -0.800 55.555 56.287 0.114 0.000 0.833 140 K CB 2.256 34.604 32.500 -0.253 0.000 1.317 140 K HN 0.619 nan 8.250 nan 0.000 0.441 141 L N 2.116 123.430 121.223 0.151 0.000 2.334 141 L HA 0.586 4.920 4.340 -0.010 0.000 0.273 141 L C -0.321 176.650 176.870 0.169 0.000 1.013 141 L CA -1.030 53.927 54.840 0.194 0.000 0.816 141 L CB 1.751 43.965 42.059 0.258 0.000 1.278 141 L HN 0.583 nan 8.230 nan 0.000 0.431 142 M N 1.184 120.908 119.600 0.206 0.000 2.501 142 M HA 0.295 4.769 4.480 -0.010 0.000 0.293 142 M C -0.635 175.826 176.300 0.267 0.000 1.192 142 M CA -0.447 54.947 55.300 0.156 0.000 0.886 142 M CB 2.436 35.056 32.600 0.033 0.000 1.710 142 M HN 0.500 nan 8.290 nan 0.000 0.457 143 S N 0.955 116.743 115.700 0.148 0.000 2.523 143 S HA 0.410 4.874 4.470 -0.010 0.000 0.275 143 S C 0.336 174.915 174.600 -0.033 0.000 1.281 143 S CA -0.289 57.932 58.200 0.034 0.000 1.050 143 S CB 0.378 63.669 63.200 0.152 0.000 0.937 143 S HN 0.753 nan 8.310 nan 0.000 0.492 144 S N 2.863 118.522 115.700 -0.069 0.000 2.977 144 S HA 0.335 4.799 4.470 -0.010 0.000 0.250 144 S C 1.004 175.578 174.600 -0.044 0.000 1.005 144 S CA -0.123 58.064 58.200 -0.022 0.000 1.081 144 S CB 0.272 63.449 63.200 -0.039 0.000 1.018 144 S HN 0.721 nan 8.310 nan 0.000 0.539 145 G N 1.886 110.679 108.800 -0.012 0.000 2.572 145 G HA2 0.081 4.035 3.960 -0.010 0.000 0.214 145 G HA3 0.081 4.035 3.960 -0.010 0.000 0.214 145 G C 0.732 175.614 174.900 -0.031 0.000 1.246 145 G CA 0.672 45.722 45.100 -0.083 0.000 0.835 145 G HN 0.511 nan 8.290 nan 0.000 0.551 146 D N -0.985 119.412 120.400 -0.004 0.000 2.431 146 D HA 0.204 4.838 4.640 -0.010 0.000 0.213 146 D C -0.128 176.241 176.300 0.115 0.000 1.130 146 D CA -0.100 53.880 54.000 -0.033 0.000 0.834 146 D CB 1.048 41.754 40.800 -0.157 0.000 0.985 146 D HN 0.472 nan 8.370 nan 0.000 0.504 147 W N -0.249 121.016 121.300 -0.060 0.000 2.926 147 W HA 0.417 5.070 4.660 -0.012 0.000 0.361 147 W C -1.946 174.547 176.519 -0.043 0.000 1.195 147 W CA -1.795 55.526 57.345 -0.040 0.000 1.177 147 W CB 0.064 29.510 29.460 -0.023 0.000 1.453 147 W HN -0.294 nan 8.180 nan 0.000 0.571 148 C N 2.444 121.722 119.300 -0.037 0.000 2.322 148 C HA 0.728 5.182 4.460 -0.010 0.000 0.324 148 C C -0.408 174.327 174.990 -0.425 0.000 1.249 148 C CA -0.230 58.672 59.018 -0.192 0.000 1.453 148 C CB 0.387 28.078 27.740 -0.082 0.000 2.145 148 C HN 0.543 nan 8.230 nan 0.000 0.466 149 Q N 2.303 121.772 119.800 -0.552 0.000 2.309 149 Q HA 0.399 4.733 4.340 -0.010 0.000 0.273 149 Q C -1.407 174.420 176.000 -0.288 0.000 1.040 149 Q CA -0.190 55.264 55.803 -0.581 0.000 0.834 149 Q CB 1.256 29.276 28.738 -1.197 0.000 1.345 149 Q HN 0.679 nan 8.270 nan 0.000 0.414 150 D N 2.840 123.135 120.400 -0.175 0.000 2.362 150 D HA 0.241 4.875 4.640 -0.010 0.000 0.242 150 D C -0.300 175.992 176.300 -0.013 0.000 1.132 150 D CA 0.220 54.183 54.000 -0.062 0.000 0.907 150 D CB 0.798 41.602 40.800 0.007 0.000 1.195 150 D HN 0.507 nan 8.370 nan 0.000 0.429 151 L N 1.008 122.274 121.223 0.071 0.000 2.309 151 L HA 0.585 4.919 4.340 -0.010 0.000 0.282 151 L C 0.996 177.910 176.870 0.072 0.000 1.036 151 L CA -0.410 54.485 54.840 0.092 0.000 0.806 151 L CB 1.666 43.833 42.059 0.179 0.000 1.220 151 L HN 0.378 nan 8.230 nan 0.000 0.429 152 G N 1.942 110.715 108.800 -0.045 0.000 3.176 152 G HA2 0.685 4.639 3.960 -0.010 0.000 0.272 152 G HA3 0.685 4.639 3.960 -0.010 0.000 0.272 152 G C -1.523 173.239 174.900 -0.228 0.000 1.349 152 G CA -0.427 44.599 45.100 -0.124 0.000 0.953 152 G HN 0.262 nan 8.290 nan 0.000 0.559 153 V N 0.268 119.985 119.914 -0.328 0.000 2.531 153 V HA 0.435 4.548 4.120 -0.010 0.000 0.301 153 V C -1.270 174.616 176.094 -0.347 0.000 1.034 153 V CA -0.602 61.525 62.300 -0.289 0.000 0.865 153 V CB 1.397 33.022 31.823 -0.330 0.000 0.995 153 V HN 0.493 nan 8.190 nan 0.000 0.424 154 F N 4.468 124.412 119.950 -0.010 0.000 2.413 154 F HA 0.558 5.079 4.527 -0.011 0.000 0.359 154 F C 0.908 176.642 175.800 -0.109 0.000 1.122 154 F CA -0.238 57.755 58.000 -0.011 0.000 1.160 154 F CB 0.672 39.763 39.000 0.150 0.000 1.146 154 F HN 0.278 nan 8.300 nan 0.000 0.514 155 R N 2.851 123.272 120.500 -0.132 0.000 2.480 155 R HA 0.293 4.626 4.340 -0.010 0.000 0.306 155 R C -1.130 175.071 176.300 -0.165 0.000 0.958 155 R CA -0.881 54.953 56.100 -0.442 0.000 0.861 155 R CB 1.639 31.290 30.300 -1.082 0.000 1.171 155 R HN 0.531 nan 8.270 nan 0.000 0.445 156 D N 5.363 125.764 120.400 0.003 0.000 2.493 156 D HA 0.055 4.689 4.640 -0.010 0.000 0.235 156 D C 0.885 177.236 176.300 0.085 0.000 1.117 156 D CA -0.407 53.624 54.000 0.051 0.000 0.930 156 D CB 0.798 41.650 40.800 0.087 0.000 1.010 156 D HN 0.436 nan 8.370 nan 0.000 0.514 157 L N 0.669 121.907 121.223 0.025 0.000 2.671 157 L HA -0.183 4.151 4.340 -0.010 0.000 0.236 157 L C 2.023 178.934 176.870 0.067 0.000 1.178 157 L CA 0.928 55.804 54.840 0.060 0.000 0.829 157 L CB -0.485 41.569 42.059 -0.009 0.000 0.956 157 L HN 0.152 nan 8.230 nan 0.000 0.455 158 K N 0.379 120.812 120.400 0.055 0.000 2.459 158 K HA 0.184 4.498 4.320 -0.010 0.000 0.193 158 K C 0.656 177.278 176.600 0.037 0.000 1.030 158 K CA 0.477 56.786 56.287 0.037 0.000 1.026 158 K CB 0.325 32.840 32.500 0.026 0.000 0.809 158 K HN 0.352 nan 8.250 nan 0.000 0.504 159 G N 0.369 109.204 108.800 0.059 0.000 3.199 159 G HA2 0.210 4.163 3.960 -0.010 0.000 0.680 159 G HA3 0.210 4.163 3.960 -0.010 0.000 0.680 159 G C -0.337 174.565 174.900 0.004 0.000 1.197 159 G CA -0.706 44.409 45.100 0.025 0.000 1.143 159 G HN 0.407 nan 8.290 nan 0.000 0.492 160 G N -0.293 108.499 108.800 -0.014 0.000 2.338 160 G HA2 0.871 4.825 3.960 -0.010 0.000 0.295 160 G HA3 0.871 4.825 3.960 -0.010 0.000 0.295 160 G C 0.036 174.837 174.900 -0.164 0.000 1.461 160 G CA 0.598 45.654 45.100 -0.074 0.000 0.817 160 G HN 2.174 nan 8.290 nan 0.000 0.556 161 A N -0.154 122.468 122.820 -0.330 0.000 2.483 161 A HA 0.544 4.858 4.320 -0.010 0.000 0.238 161 A C -0.570 176.697 177.584 -0.528 0.000 1.070 161 A CA 0.187 51.876 52.037 -0.580 0.000 0.770 161 A CB 0.077 18.587 19.000 -0.816 0.000 1.008 161 A HN 0.675 nan 8.150 nan 0.000 0.497 162 W N 1.396 122.325 121.300 -0.620 0.000 2.391 162 W HA 0.598 5.254 4.660 -0.007 0.000 0.311 162 W C -1.235 175.038 176.519 -0.411 0.000 1.087 162 W CA -0.987 56.120 57.345 -0.396 0.000 1.209 162 W CB 0.315 29.649 29.460 -0.210 0.000 1.273 162 W HN 0.404 nan 8.180 nan 0.000 0.482 163 F N 3.148 123.295 119.950 0.329 0.000 2.480 163 F HA 0.409 4.929 4.527 -0.012 0.000 0.329 163 F C 0.069 176.072 175.800 0.338 0.000 1.091 163 F CA -1.454 56.750 58.000 0.341 0.000 0.972 163 F CB 1.084 40.361 39.000 0.462 0.000 1.150 163 F HN -0.058 nan 8.300 nan 0.000 0.467 164 L N 2.585 124.068 121.223 0.435 0.000 2.331 164 L HA 0.771 5.105 4.340 -0.010 0.000 0.278 164 L C 0.043 177.091 176.870 0.296 0.000 1.106 164 L CA 0.573 55.540 54.840 0.212 0.000 0.824 164 L CB 0.273 42.354 42.059 0.037 0.000 1.142 164 L HN 0.726 nan 8.230 nan 0.000 0.443 165 G N 2.901 111.825 108.800 0.206 0.000 2.634 165 G HA2 0.609 4.563 3.960 -0.010 0.000 0.309 165 G HA3 0.609 4.563 3.960 -0.010 0.000 0.309 165 G C -1.718 173.261 174.900 0.131 0.000 1.299 165 G CA -0.309 44.962 45.100 0.284 0.000 0.798 165 G HN 0.804 nan 8.290 nan 0.000 0.490 166 A N 0.057 123.001 122.820 0.207 0.000 2.415 166 A HA 0.739 5.053 4.320 -0.010 0.000 0.309 166 A C 0.266 177.861 177.584 0.019 0.000 1.356 166 A CA 0.620 52.706 52.037 0.081 0.000 0.998 166 A CB -0.079 18.997 19.000 0.126 0.000 1.145 166 A HN 1.569 nan 8.150 nan 0.000 0.545 167 T N 1.086 115.560 114.554 -0.135 0.000 2.700 167 T HA 0.460 4.804 4.350 -0.010 0.000 0.307 167 T C -1.897 172.707 174.700 -0.161 0.000 1.580 167 T CA -0.607 61.385 62.100 -0.179 0.000 0.992 167 T CB 1.172 69.738 68.868 -0.503 0.000 1.577 167 T HN 0.521 nan 8.240 nan 0.000 0.496 168 E N 2.099 122.219 120.200 -0.133 0.000 2.277 168 E HA 0.586 4.930 4.350 -0.010 0.000 0.266 168 E C -2.219 174.286 176.600 -0.159 0.000 0.901 168 E CA -1.730 54.604 56.400 -0.109 0.000 0.782 168 E CB 1.608 31.271 29.700 -0.061 0.000 1.228 168 E HN 0.605 nan 8.360 nan 0.000 0.424 169 P HA 0.214 nan 4.420 nan 0.000 0.281 169 P C -0.548 176.609 177.300 -0.238 0.000 1.249 169 P CA -0.447 62.502 63.100 -0.251 0.000 0.810 169 P CB 0.333 31.830 31.700 -0.339 0.000 1.008 170 Y N -0.862 119.364 120.300 -0.123 0.000 2.550 170 Y HA 0.217 4.761 4.550 -0.010 0.000 0.343 170 Y C 0.648 176.517 175.900 -0.051 0.000 1.245 170 Y CA -0.605 57.436 58.100 -0.098 0.000 1.462 170 Y CB -0.251 38.137 38.460 -0.121 0.000 1.340 170 Y HN 0.425 nan 8.280 nan 0.000 0.604 171 H N 1.989 121.101 119.070 0.070 0.000 2.604 171 H HA 0.412 4.963 4.556 -0.009 0.000 0.306 171 H C -1.135 174.254 175.328 0.101 0.000 1.075 171 H CA -1.072 54.993 56.048 0.030 0.000 1.357 171 H CB 0.540 30.324 29.762 0.036 0.000 1.426 171 H HN 0.683 nan 8.280 nan 0.000 0.470 172 V N 7.704 127.499 119.914 -0.198 0.000 2.455 172 V HA 0.234 4.348 4.120 -0.010 0.000 0.273 172 V C 0.203 176.085 176.094 -0.353 0.000 1.045 172 V CA -0.137 62.071 62.300 -0.153 0.000 0.976 172 V CB 0.508 32.302 31.823 -0.048 0.000 0.993 172 V HN 0.678 nan 8.190 nan 0.000 0.475 173 V N 4.372 124.164 119.914 -0.203 0.000 3.046 173 V HA 0.966 5.080 4.120 -0.010 0.000 0.316 173 V C -0.371 175.629 176.094 -0.156 0.000 1.104 173 V CA -0.760 61.386 62.300 -0.256 0.000 1.006 173 V CB 2.180 33.822 31.823 -0.302 0.000 1.058 173 V HN 0.760 nan 8.190 nan 0.000 0.440 174 V N -0.900 118.884 119.914 -0.216 0.000 2.962 174 V HA 0.732 4.846 4.120 -0.010 0.000 0.313 174 V C -1.071 174.853 176.094 -0.282 0.000 1.099 174 V CA -0.732 61.514 62.300 -0.089 0.000 0.971 174 V CB 1.808 33.664 31.823 0.055 0.000 1.028 174 V HN 0.794 nan 8.190 nan 0.000 0.430 175 F N 2.101 122.155 119.950 0.173 0.000 2.361 175 F HA 0.598 5.120 4.527 -0.010 0.000 0.364 175 F C 0.412 176.356 175.800 0.240 0.000 1.117 175 F CA -0.404 57.688 58.000 0.154 0.000 1.071 175 F CB 1.600 40.564 39.000 -0.061 0.000 1.188 175 F HN 0.590 nan 8.300 nan 0.000 0.464 176 K N 4.130 124.793 120.400 0.439 0.000 2.263 176 K HA 0.275 4.588 4.320 -0.010 0.000 0.272 176 K C -0.168 176.678 176.600 0.411 0.000 1.033 176 K CA -0.943 55.588 56.287 0.406 0.000 0.884 176 K CB 0.729 33.455 32.500 0.376 0.000 1.107 176 K HN 0.399 nan 8.250 nan 0.000 0.460 177 K N 3.033 123.630 120.400 0.329 0.000 2.504 177 K HA -0.037 4.277 4.320 -0.010 0.000 0.278 177 K C -1.034 175.525 176.600 -0.067 0.000 1.025 177 K CA 0.418 56.707 56.287 0.005 0.000 1.093 177 K CB 0.385 32.919 32.500 0.055 0.000 0.873 177 K HN 0.611 nan 8.250 nan 0.000 0.483 178 A N 6.315 128.930 122.820 -0.343 0.000 2.312 178 A HA 0.521 4.835 4.320 -0.010 0.000 0.326 178 A C -2.376 175.091 177.584 -0.196 0.000 1.172 178 A CA -1.813 50.013 52.037 -0.351 0.000 0.821 178 A CB 0.448 18.932 19.000 -0.860 0.000 1.166 178 A HN 0.689 nan 8.150 nan 0.000 0.493 179 P HA 0.106 nan 4.420 nan 0.000 0.264 179 P C -1.333 175.927 177.300 -0.068 0.000 1.193 179 P CA -0.663 62.418 63.100 -0.032 0.000 0.763 179 P CB 0.372 32.092 31.700 0.032 0.000 0.810 180 P HA -0.087 nan 4.420 nan 0.000 0.215 180 P C -0.440 176.831 177.300 -0.047 0.000 1.157 180 P CA 1.565 64.621 63.100 -0.074 0.000 0.868 180 P CB 0.271 31.932 31.700 -0.066 0.000 0.788 181 A N 0.000 122.802 122.820 -0.030 0.000 2.254 181 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 181 A CA 0.000 nan 52.037 nan 0.000 0.836 181 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486