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 3bx1_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADPPPVHDTD GHELRADANY YVLSANRAHG GGLTMAPGHG RHcPLFVSQD DATA SEQUENCE PNGQHDGFPV RITPYGVAPS DKIIRLSTDV RISFRAYTTc LQSTEWHIDS DATA SEQUENCE ELAAGRRHVI TGPVKDPSPS GRENAFRIEK YSGAEVHEYK LMScGDWcQD DATA SEQUENCE LGVFRDLKGG AWFLGATEPY HVVVFKKAPP A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 D N 2.242 122.642 120.400 -0.000 0.000 2.595 2 D HA 0.811 5.446 4.640 -0.008 0.000 0.268 2 D C -2.432 173.868 176.300 -0.001 0.000 1.181 2 D CA -1.531 52.468 54.000 -0.002 0.000 1.085 2 D CB -0.706 40.088 40.800 -0.009 0.000 1.186 2 D HN 0.265 nan 8.370 nan 0.000 0.621 3 P HA 0.260 nan 4.420 nan 0.000 0.269 3 P C -2.481 174.819 177.300 0.000 0.000 1.215 3 P CA -0.702 62.399 63.100 0.002 0.000 0.780 3 P CB -0.612 31.084 31.700 -0.007 0.000 0.898 4 P HA 0.049 nan 4.420 nan 0.000 0.266 4 P C -2.334 174.949 177.300 -0.029 0.000 1.186 4 P CA -0.522 62.602 63.100 0.040 0.000 0.767 4 P CB -0.945 30.818 31.700 0.106 0.000 0.820 5 P HA 0.044 nan 4.420 nan 0.000 0.272 5 P C -0.569 176.514 177.300 -0.362 0.000 1.240 5 P CA -0.010 62.937 63.100 -0.255 0.000 0.791 5 P CB 0.366 31.862 31.700 -0.340 0.000 0.978 6 V N 2.586 122.230 119.914 -0.449 0.000 2.607 6 V HA 0.168 4.283 4.120 -0.008 0.000 0.289 6 V C 0.557 176.299 176.094 -0.587 0.000 1.053 6 V CA -0.113 61.869 62.300 -0.529 0.000 0.996 6 V CB -0.068 31.311 31.823 -0.740 0.000 0.995 6 V HN 0.543 nan 8.190 nan 0.000 0.476 7 H N 2.166 121.139 119.070 -0.161 0.000 2.529 7 H HA 0.404 4.956 4.556 -0.007 0.000 0.348 7 H C -0.641 174.714 175.328 0.044 0.000 1.152 7 H CA -0.816 55.142 56.048 -0.151 0.000 1.202 7 H CB 2.123 31.577 29.762 -0.514 0.000 1.562 7 H HN 0.885 nan 8.280 nan 0.000 0.515 8 D N -0.582 119.923 120.400 0.176 0.000 2.478 8 D HA -0.016 4.619 4.640 -0.008 0.000 0.269 8 D C 1.289 177.737 176.300 0.247 0.000 1.232 8 D CA -0.350 53.800 54.000 0.250 0.000 1.059 8 D CB 0.259 41.243 40.800 0.306 0.000 1.104 8 D HN 0.514 nan 8.370 nan 0.000 0.566 9 T N -3.901 110.794 114.554 0.234 0.000 3.055 9 T HA -0.054 4.291 4.350 -0.008 0.000 0.265 9 T C 0.653 175.412 174.700 0.098 0.000 1.111 9 T CA 0.513 62.716 62.100 0.171 0.000 1.118 9 T CB -0.269 68.689 68.868 0.150 0.000 0.909 9 T HN 0.329 nan 8.240 nan 0.000 0.501 10 D N 1.296 121.723 120.400 0.046 0.000 2.340 10 D HA 0.216 4.851 4.640 -0.008 0.000 0.220 10 D C 1.752 177.886 176.300 -0.278 0.000 1.039 10 D CA 0.777 54.703 54.000 -0.123 0.000 0.866 10 D CB -0.031 40.654 40.800 -0.191 0.000 0.913 10 D HN 0.628 nan 8.370 nan 0.000 0.523 11 G N 0.949 109.715 108.800 -0.055 0.000 2.179 11 G HA2 -0.264 3.691 3.960 -0.008 0.000 0.260 11 G HA3 -0.264 3.691 3.960 -0.008 0.000 0.260 11 G C 0.123 175.090 174.900 0.113 0.000 0.977 11 G CA 0.037 45.157 45.100 0.032 0.000 0.641 11 G HN 0.495 nan 8.290 nan 0.000 0.533 12 H N 1.172 120.370 119.070 0.213 0.000 2.562 12 H HA 0.494 5.046 4.556 -0.007 0.000 0.352 12 H C 0.443 175.860 175.328 0.149 0.000 1.125 12 H CA -0.508 55.654 56.048 0.191 0.000 1.379 12 H CB 0.691 30.538 29.762 0.141 0.000 1.464 12 H HN 0.435 nan 8.280 nan 0.000 0.563 13 E N 2.271 122.579 120.200 0.180 0.000 2.413 13 E HA -0.001 4.344 4.350 -0.008 0.000 0.263 13 E C -0.130 176.408 176.600 -0.103 0.000 1.015 13 E CA -0.174 56.142 56.400 -0.140 0.000 0.916 13 E CB 0.795 30.401 29.700 -0.158 0.000 0.947 13 E HN 0.283 nan 8.360 nan 0.000 0.440 14 L N 3.397 124.447 121.223 -0.289 0.000 2.453 14 L HA 0.135 4.470 4.340 -0.008 0.000 0.272 14 L C 0.732 177.506 176.870 -0.159 0.000 1.182 14 L CA 0.424 55.053 54.840 -0.352 0.000 0.858 14 L CB 0.098 41.707 42.059 -0.750 0.000 1.120 14 L HN 0.382 nan 8.230 nan 0.000 0.474 15 R N 1.876 122.410 120.500 0.057 0.000 2.514 15 R HA 0.387 4.722 4.340 -0.008 0.000 0.301 15 R C 0.537 176.864 176.300 0.046 0.000 0.962 15 R CA -0.544 55.577 56.100 0.036 0.000 0.882 15 R CB 1.745 32.078 30.300 0.055 0.000 1.143 15 R HN 0.764 nan 8.270 nan 0.000 0.452 16 A N 1.814 124.616 122.820 -0.030 0.000 2.248 16 A HA -0.135 4.180 4.320 -0.008 0.000 0.210 16 A C 0.903 178.469 177.584 -0.031 0.000 1.174 16 A CA 1.422 53.432 52.037 -0.045 0.000 0.750 16 A CB -0.245 18.714 19.000 -0.067 0.000 0.780 16 A HN 0.816 nan 8.150 nan 0.000 0.478 17 D N -1.495 118.895 120.400 -0.017 0.000 2.431 17 D HA 0.432 5.068 4.640 -0.008 0.000 0.213 17 D C 0.419 176.688 176.300 -0.051 0.000 1.130 17 D CA 0.625 54.605 54.000 -0.033 0.000 0.834 17 D CB -0.093 40.688 40.800 -0.033 0.000 0.985 17 D HN 0.274 nan 8.370 nan 0.000 0.504 18 A N 0.222 123.012 122.820 -0.050 0.000 2.309 18 A HA 0.651 4.967 4.320 -0.008 0.000 0.317 18 A C -0.554 176.847 177.584 -0.306 0.000 1.134 18 A CA -0.801 51.115 52.037 -0.202 0.000 0.866 18 A CB 0.783 19.609 19.000 -0.290 0.000 1.329 18 A HN 0.144 nan 8.150 nan 0.000 0.477 19 N N -0.977 117.426 118.700 -0.495 0.000 2.370 19 N HA 0.616 5.351 4.740 -0.008 0.000 0.303 19 N C -1.995 173.064 175.510 -0.752 0.000 1.103 19 N CA -0.173 52.622 53.050 -0.424 0.000 0.848 19 N CB 1.513 39.831 38.487 -0.282 0.000 1.235 19 N HN 0.568 nan 8.380 nan 0.000 0.496 20 Y N 0.688 120.928 120.300 -0.101 0.000 2.421 20 Y HA 0.307 4.852 4.550 -0.009 0.000 0.339 20 Y C -0.802 175.093 175.900 -0.009 0.000 0.996 20 Y CA -0.962 57.132 58.100 -0.010 0.000 1.046 20 Y CB 0.823 39.353 38.460 0.117 0.000 1.226 20 Y HN 0.436 nan 8.280 nan 0.000 0.445 21 Y N 1.661 122.153 120.300 0.321 0.000 2.511 21 Y HA 0.254 4.800 4.550 -0.006 0.000 0.332 21 Y C 0.421 176.509 175.900 0.314 0.000 1.177 21 Y CA -0.472 57.805 58.100 0.296 0.000 1.422 21 Y CB 0.649 39.240 38.460 0.217 0.000 1.271 21 Y HN 0.377 nan 8.280 nan 0.000 0.550 22 V N 6.481 126.663 119.914 0.446 0.000 2.304 22 V HA 0.360 4.475 4.120 -0.008 0.000 0.262 22 V C -0.871 175.360 176.094 0.227 0.000 1.061 22 V CA -0.570 61.890 62.300 0.268 0.000 0.872 22 V CB -0.567 31.400 31.823 0.240 0.000 1.077 22 V HN 0.559 nan 8.190 nan 0.000 0.480 23 L N 5.079 126.374 121.223 0.120 0.000 2.399 23 L HA 0.556 4.891 4.340 -0.008 0.000 0.265 23 L C 0.921 177.808 176.870 0.029 0.000 1.089 23 L CA 0.340 55.244 54.840 0.107 0.000 0.802 23 L CB 1.838 43.948 42.059 0.086 0.000 1.180 23 L HN 0.705 nan 8.230 nan 0.000 0.454 24 S N 1.409 117.158 115.700 0.082 0.000 2.533 24 S HA 0.184 4.649 4.470 -0.008 0.000 0.282 24 S C 1.284 175.842 174.600 -0.069 0.000 1.304 24 S CA 0.006 58.212 58.200 0.010 0.000 1.063 24 S CB 0.970 64.258 63.200 0.147 0.000 0.881 24 S HN 0.746 nan 8.310 nan 0.000 0.493 25 A N 2.875 125.611 122.820 -0.141 0.000 1.948 25 A HA -0.133 4.182 4.320 -0.008 0.000 0.220 25 A C 1.143 178.654 177.584 -0.123 0.000 1.177 25 A CA 1.368 53.336 52.037 -0.115 0.000 0.636 25 A CB -0.367 18.559 19.000 -0.124 0.000 0.815 25 A HN 0.701 nan 8.150 nan 0.000 0.449 26 N N -1.130 117.445 118.700 -0.208 0.000 2.476 26 N HA 0.302 5.037 4.740 -0.008 0.000 0.257 26 N C 0.441 175.822 175.510 -0.216 0.000 0.970 26 N CA -0.562 52.316 53.050 -0.287 0.000 0.938 26 N CB 1.086 39.220 38.487 -0.587 0.000 1.144 26 N HN -0.030 nan 8.380 nan 0.000 0.500 27 R N 2.966 123.403 120.500 -0.104 0.000 2.159 27 R HA 0.056 4.392 4.340 -0.008 0.000 0.237 27 R C 1.493 177.791 176.300 -0.005 0.000 1.131 27 R CA 1.372 57.451 56.100 -0.035 0.000 0.982 27 R CB -0.836 29.445 30.300 -0.032 0.000 0.868 27 R HN 0.707 nan 8.270 nan 0.000 0.453 28 A N -0.247 122.554 122.820 -0.032 0.000 2.125 28 A HA -0.144 4.171 4.320 -0.008 0.000 0.219 28 A C 1.009 178.725 177.584 0.220 0.000 1.156 28 A CA 1.314 53.384 52.037 0.056 0.000 0.671 28 A CB -0.558 18.468 19.000 0.044 0.000 0.794 28 A HN 0.311 nan 8.150 nan 0.000 0.459 29 H N -0.772 118.344 119.070 0.076 0.000 2.547 29 H HA 0.373 4.924 4.556 -0.008 0.000 0.266 29 H C 1.401 176.859 175.328 0.216 0.000 0.988 29 H CA 0.134 56.259 56.048 0.128 0.000 1.147 29 H CB -0.402 29.432 29.762 0.120 0.000 1.365 29 H HN 0.672 nan 8.280 nan 0.000 0.589 30 G N -1.158 107.798 108.800 0.260 0.000 2.466 30 G HA2 0.050 4.006 3.960 -0.008 0.000 0.316 30 G HA3 0.050 4.006 3.960 -0.008 0.000 0.316 30 G C 0.387 175.361 174.900 0.124 0.000 1.270 30 G CA -0.434 44.775 45.100 0.180 0.000 0.982 30 G HN 0.605 nan 8.290 nan 0.000 0.506 31 G N -0.902 107.938 108.800 0.067 0.000 2.606 31 G HA2 0.816 4.772 3.960 -0.008 0.000 0.262 31 G HA3 0.816 4.772 3.960 -0.008 0.000 0.262 31 G C 0.877 175.856 174.900 0.131 0.000 1.394 31 G CA 0.460 45.594 45.100 0.057 0.000 1.044 31 G HN 1.786 nan 8.290 nan 0.000 0.553 32 G N -1.733 107.141 108.800 0.123 0.000 2.535 32 G HA2 0.460 4.415 3.960 -0.008 0.000 0.282 32 G HA3 0.460 4.415 3.960 -0.008 0.000 0.282 32 G C -0.849 174.182 174.900 0.217 0.000 1.350 32 G CA -0.452 44.772 45.100 0.206 0.000 1.039 32 G HN 0.348 nan 8.290 nan 0.000 0.509 33 L N 0.090 121.524 121.223 0.351 0.000 2.343 33 L HA 0.671 5.007 4.340 -0.008 0.000 0.275 33 L C 0.958 178.027 176.870 0.333 0.000 1.056 33 L CA -0.260 54.837 54.840 0.429 0.000 0.804 33 L CB 1.307 43.780 42.059 0.690 0.000 1.203 33 L HN 0.872 nan 8.230 nan 0.000 0.440 34 T N -0.803 113.822 114.554 0.119 0.000 2.587 34 T HA 0.650 4.995 4.350 -0.008 0.000 0.282 34 T C -0.590 174.003 174.700 -0.179 0.000 1.018 34 T CA -0.850 61.077 62.100 -0.289 0.000 1.120 34 T CB 1.297 69.947 68.868 -0.364 0.000 1.538 34 T HN 0.288 nan 8.240 nan 0.000 0.480 35 M N 0.645 120.198 119.600 -0.078 0.000 2.393 35 M HA 0.738 5.213 4.480 -0.008 0.000 0.299 35 M C -1.254 175.103 176.300 0.094 0.000 1.103 35 M CA -0.720 54.622 55.300 0.069 0.000 0.910 35 M CB 2.314 34.961 32.600 0.079 0.000 1.659 35 M HN 0.984 nan 8.290 nan 0.000 0.445 36 A N 3.645 126.565 122.820 0.167 0.000 2.498 36 A HA 0.946 5.262 4.320 -0.008 0.000 0.298 36 A C -2.934 174.800 177.584 0.249 0.000 1.075 36 A CA -1.718 50.403 52.037 0.140 0.000 0.714 36 A CB 1.359 20.358 19.000 -0.000 0.000 1.299 36 A HN 0.438 nan 8.150 nan 0.000 0.407 37 P HA 0.258 nan 4.420 nan 0.000 0.264 37 P C 0.723 178.028 177.300 0.008 0.000 1.193 37 P CA 0.693 63.846 63.100 0.087 0.000 0.763 37 P CB 0.917 32.560 31.700 -0.096 0.000 0.810 38 G N 1.078 109.675 108.800 -0.338 0.000 3.443 38 G HA2 -0.001 3.954 3.960 -0.008 0.000 0.252 38 G HA3 -0.001 3.954 3.960 -0.008 0.000 0.252 38 G C -0.027 174.216 174.900 -1.095 0.000 1.015 38 G CA 0.262 44.551 45.100 -1.350 0.000 0.891 38 G HN 0.651 nan 8.290 nan 0.000 0.510 39 H N 0.017 118.792 119.070 -0.492 0.000 2.429 39 H HA 0.390 4.942 4.556 -0.008 0.000 0.231 39 H C 1.272 176.540 175.328 -0.100 0.000 1.416 39 H CA 0.182 56.093 56.048 -0.227 0.000 1.443 39 H CB -0.016 29.735 29.762 -0.018 0.000 1.591 39 H HN 0.315 nan 8.280 nan 0.000 0.507 40 G N 3.809 112.426 108.800 -0.305 0.000 4.230 40 G HA2 -0.455 3.500 3.960 -0.008 0.000 0.340 40 G HA3 -0.455 3.500 3.960 -0.008 0.000 0.340 40 G C 0.427 175.225 174.900 -0.170 0.000 1.315 40 G CA 0.632 45.572 45.100 -0.266 0.000 1.033 40 G HN 0.668 nan 8.290 nan 0.000 0.741 41 R N 1.173 121.618 120.500 -0.093 0.000 2.811 41 R HA 0.450 4.786 4.340 -0.008 0.000 0.265 41 R C 1.141 177.515 176.300 0.124 0.000 1.026 41 R CA 0.947 57.101 56.100 0.091 0.000 1.142 41 R CB -0.213 30.140 30.300 0.088 0.000 1.027 41 R HN 0.724 nan 8.270 nan 0.000 0.465 42 H N -0.986 118.108 119.070 0.041 0.000 2.551 42 H HA 0.155 4.706 4.556 -0.008 0.000 0.266 42 H C -0.141 175.248 175.328 0.102 0.000 0.964 42 H CA -0.020 56.067 56.048 0.066 0.000 1.180 42 H CB 0.406 30.199 29.762 0.051 0.000 1.408 42 H HN 0.386 nan 8.280 nan 0.000 0.563 43 c N 1.681 120.416 118.600 0.224 0.000 2.626 43 c HA 0.360 4.926 4.570 -0.008 0.000 0.310 43 c C -2.170 172.027 174.090 0.178 0.000 1.191 43 c CA -1.728 54.711 56.329 0.182 0.000 1.517 43 c CB 2.269 44.861 42.510 0.137 0.000 2.102 43 c HN 0.182 nan 8.230 nan 0.000 0.479 44 P HA 0.355 nan 4.420 nan 0.000 0.277 44 P C -0.888 176.541 177.300 0.215 0.000 1.240 44 P CA -0.505 62.684 63.100 0.147 0.000 0.798 44 P CB 0.396 32.145 31.700 0.082 0.000 0.979 45 L N 2.119 123.460 121.223 0.198 0.000 2.371 45 L HA 0.305 4.641 4.340 -0.008 0.000 0.272 45 L C 0.116 177.153 176.870 0.279 0.000 1.124 45 L CA -0.138 54.867 54.840 0.275 0.000 0.816 45 L CB -0.928 41.254 42.059 0.205 0.000 1.129 45 L HN 0.251 nan 8.230 nan 0.000 0.448 46 F N 1.769 121.802 119.950 0.137 0.000 2.377 46 F HA 0.376 4.899 4.527 -0.007 0.000 0.328 46 F C 0.419 176.319 175.800 0.167 0.000 1.094 46 F CA -0.613 57.474 58.000 0.145 0.000 1.093 46 F CB 1.407 40.546 39.000 0.232 0.000 1.214 46 F HN 0.182 nan 8.300 nan 0.000 0.518 47 V N 2.916 122.955 119.914 0.208 0.000 2.488 47 V HA 0.638 4.754 4.120 -0.008 0.000 0.277 47 V C -0.322 175.893 176.094 0.201 0.000 1.046 47 V CA -0.050 62.330 62.300 0.134 0.000 0.986 47 V CB 0.467 32.102 31.823 -0.313 0.000 0.989 47 V HN 0.820 nan 8.190 nan 0.000 0.475 48 S N 4.935 120.730 115.700 0.159 0.000 2.671 48 S HA 0.573 5.038 4.470 -0.008 0.000 0.299 48 S C -0.763 173.872 174.600 0.059 0.000 1.116 48 S CA -0.806 57.424 58.200 0.050 0.000 0.912 48 S CB 1.873 64.986 63.200 -0.145 0.000 1.130 48 S HN 0.997 nan 8.310 nan 0.000 0.501 49 Q N 0.733 120.560 119.800 0.044 0.000 2.293 49 Q HA 0.240 4.576 4.340 -0.008 0.000 0.261 49 Q C -1.349 174.613 176.000 -0.064 0.000 0.960 49 Q CA -0.564 55.274 55.803 0.059 0.000 0.882 49 Q CB 1.250 30.051 28.738 0.106 0.000 1.275 49 Q HN 0.761 nan 8.270 nan 0.000 0.445 50 D N 4.949 125.292 120.400 -0.094 0.000 2.417 50 D HA 0.043 4.678 4.640 -0.008 0.000 0.250 50 D C -1.811 174.291 176.300 -0.332 0.000 1.166 50 D CA -1.580 52.298 54.000 -0.203 0.000 0.881 50 D CB 1.536 42.288 40.800 -0.081 0.000 1.164 50 D HN 0.403 nan 8.370 nan 0.000 0.467 51 P HA -0.067 nan 4.420 nan 0.000 0.223 51 P C 0.197 177.256 177.300 -0.401 0.000 1.151 51 P CA 0.375 62.915 63.100 -0.933 0.000 0.787 51 P CB 0.170 31.099 31.700 -1.286 0.000 0.788 52 N N 0.327 118.827 118.700 -0.333 0.000 2.411 52 N HA 0.073 4.808 4.740 -0.008 0.000 0.259 52 N C 1.485 176.842 175.510 -0.255 0.000 1.103 52 N CA 0.185 53.026 53.050 -0.349 0.000 0.954 52 N CB 0.567 38.657 38.487 -0.662 0.000 1.085 52 N HN -0.094 nan 8.380 nan 0.000 0.485 53 G N 2.487 111.189 108.800 -0.162 0.000 2.479 53 G HA2 -0.216 3.740 3.960 -0.008 0.000 0.220 53 G HA3 -0.216 3.740 3.960 -0.008 0.000 0.220 53 G C 1.010 175.849 174.900 -0.102 0.000 1.115 53 G CA 0.541 45.590 45.100 -0.085 0.000 0.757 53 G HN 0.544 nan 8.290 nan 0.000 0.560 54 Q N 0.146 119.835 119.800 -0.184 0.000 2.451 54 Q HA 0.054 4.390 4.340 -0.008 0.000 0.206 54 Q C -0.031 175.954 176.000 -0.026 0.000 0.947 54 Q CA 0.290 56.016 55.803 -0.129 0.000 0.937 54 Q CB 0.069 28.721 28.738 -0.143 0.000 1.025 54 Q HN 0.702 nan 8.270 nan 0.000 0.511 55 H N 0.329 119.337 119.070 -0.103 0.000 2.556 55 H HA 0.118 4.670 4.556 -0.008 0.000 0.310 55 H C -0.007 175.240 175.328 -0.135 0.000 1.057 55 H CA -0.688 55.282 56.048 -0.130 0.000 1.264 55 H CB 1.139 30.815 29.762 -0.143 0.000 1.404 55 H HN -0.071 nan 8.280 nan 0.000 0.462 56 D N 2.825 123.172 120.400 -0.088 0.000 2.317 56 D HA 0.036 4.672 4.640 -0.008 0.000 0.211 56 D C 1.606 177.904 176.300 -0.004 0.000 0.966 56 D CA 1.107 54.981 54.000 -0.208 0.000 0.876 56 D CB 0.220 40.556 40.800 -0.772 0.000 0.927 56 D HN 0.924 nan 8.370 nan 0.000 0.519 57 G N 0.014 108.787 108.800 -0.044 0.000 2.598 57 G HA2 -0.262 3.693 3.960 -0.008 0.000 0.244 57 G HA3 -0.262 3.693 3.960 -0.008 0.000 0.244 57 G C -0.473 174.452 174.900 0.041 0.000 1.302 57 G CA -0.580 44.456 45.100 -0.106 0.000 0.903 57 G HN 0.107 nan 8.290 nan 0.000 0.575 58 F N 2.858 122.946 119.950 0.230 0.000 2.379 58 F HA 0.558 5.081 4.527 -0.007 0.000 0.332 58 F C -1.134 174.915 175.800 0.416 0.000 1.096 58 F CA -1.906 56.240 58.000 0.244 0.000 1.105 58 F CB 1.173 40.133 39.000 -0.066 0.000 1.189 58 F HN 0.291 nan 8.300 nan 0.000 0.515 59 P HA 0.179 nan 4.420 nan 0.000 0.274 59 P C -0.768 176.675 177.300 0.239 0.000 1.237 59 P CA -0.154 62.961 63.100 0.024 0.000 0.793 59 P CB 1.414 32.943 31.700 -0.284 0.000 0.977 60 V N 2.177 122.150 119.914 0.099 0.000 2.715 60 V HA 0.483 4.598 4.120 -0.008 0.000 0.310 60 V C 0.205 176.260 176.094 -0.064 0.000 1.054 60 V CA -0.774 61.507 62.300 -0.032 0.000 0.928 60 V CB 1.883 33.629 31.823 -0.128 0.000 1.007 60 V HN 0.493 nan 8.190 nan 0.000 0.437 61 R N 4.642 125.061 120.500 -0.135 0.000 2.338 61 R HA 0.656 4.991 4.340 -0.008 0.000 0.317 61 R C -1.371 174.813 176.300 -0.193 0.000 0.968 61 R CA -0.179 55.852 56.100 -0.115 0.000 0.849 61 R CB 0.984 31.222 30.300 -0.103 0.000 1.128 61 R HN 0.649 nan 8.270 nan 0.000 0.448 62 I N 4.445 124.917 120.570 -0.162 0.000 2.389 62 I HA 0.384 4.549 4.170 -0.008 0.000 0.288 62 I C -0.444 175.570 176.117 -0.171 0.000 0.999 62 I CA -0.580 60.580 61.300 -0.233 0.000 1.129 62 I CB 2.144 39.947 38.000 -0.328 0.000 1.288 62 I HN 0.782 nan 8.210 nan 0.000 0.444 63 T N 3.199 117.663 114.554 -0.150 0.000 2.900 63 T HA 0.577 4.922 4.350 -0.008 0.000 0.295 63 T C -2.907 171.739 174.700 -0.090 0.000 1.044 63 T CA -2.484 59.547 62.100 -0.115 0.000 0.995 63 T CB 1.986 70.789 68.868 -0.108 0.000 1.072 63 T HN 0.083 nan 8.240 nan 0.000 0.473 64 P HA 0.164 nan 4.420 nan 0.000 0.269 64 P C -0.980 176.322 177.300 0.003 0.000 1.209 64 P CA -0.385 62.701 63.100 -0.023 0.000 0.776 64 P CB 0.105 31.787 31.700 -0.031 0.000 0.876 65 Y N 2.532 122.805 120.300 -0.045 0.000 2.465 65 Y HA 0.351 4.897 4.550 -0.006 0.000 0.331 65 Y C 1.399 177.277 175.900 -0.036 0.000 1.102 65 Y CA 2.048 60.127 58.100 -0.035 0.000 1.358 65 Y CB -0.235 38.207 38.460 -0.031 0.000 1.213 65 Y HN 0.813 nan 8.280 nan 0.000 0.525 66 G N 2.740 111.553 108.800 0.021 0.000 2.418 66 G HA2 -0.186 3.770 3.960 -0.008 0.000 0.206 66 G HA3 -0.186 3.770 3.960 -0.008 0.000 0.206 66 G C -0.711 174.173 174.900 -0.027 0.000 1.202 66 G CA -0.318 44.799 45.100 0.028 0.000 1.061 66 G HN 0.876 nan 8.290 nan 0.000 0.563 67 V N 0.677 120.582 119.914 -0.016 0.000 3.949 67 V HA 0.747 4.862 4.120 -0.008 0.000 0.195 67 V C 2.028 178.105 176.094 -0.028 0.000 1.114 67 V CA 1.722 64.005 62.300 -0.028 0.000 1.384 67 V CB -0.034 31.773 31.823 -0.026 0.000 1.685 67 V HN 2.540 nan 8.190 nan 0.000 0.492 68 A N 1.851 124.659 122.820 -0.021 0.000 2.555 68 A HA 0.373 4.688 4.320 -0.008 0.000 0.233 68 A C -1.961 175.606 177.584 -0.028 0.000 1.060 68 A CA -0.409 51.614 52.037 -0.023 0.000 0.759 68 A CB -1.344 17.645 19.000 -0.018 0.000 0.995 68 A HN 0.635 nan 8.150 nan 0.000 0.506 69 P HA -0.099 nan 4.420 nan 0.000 0.261 69 P C 1.059 178.345 177.300 -0.022 0.000 1.133 69 P CA 0.856 63.940 63.100 -0.026 0.000 0.756 69 P CB 0.234 31.919 31.700 -0.024 0.000 0.726 70 S N 2.351 118.038 115.700 -0.022 0.000 2.427 70 S HA -0.243 4.222 4.470 -0.008 0.000 0.231 70 S C 1.111 175.696 174.600 -0.025 0.000 1.045 70 S CA 2.163 60.350 58.200 -0.022 0.000 1.154 70 S CB -0.376 62.811 63.200 -0.022 0.000 1.093 70 S HN 0.765 nan 8.310 nan 0.000 0.422 71 D N -1.836 118.545 120.400 -0.031 0.000 2.480 71 D HA 0.216 4.851 4.640 -0.008 0.000 0.243 71 D C 0.107 176.383 176.300 -0.039 0.000 1.120 71 D CA -0.068 53.912 54.000 -0.033 0.000 0.835 71 D CB -0.230 40.548 40.800 -0.036 0.000 1.204 71 D HN 0.303 nan 8.370 nan 0.000 0.513 72 K N 0.056 120.429 120.400 -0.045 0.000 3.209 72 K HA -0.132 4.184 4.320 -0.008 0.000 0.289 72 K C -0.589 175.970 176.600 -0.067 0.000 1.191 72 K CA 0.390 56.646 56.287 -0.052 0.000 0.851 72 K CB -0.978 31.498 32.500 -0.040 0.000 1.242 72 K HN 0.304 nan 8.250 nan 0.000 0.480 73 I N 2.232 122.756 120.570 -0.076 0.000 2.371 73 I HA 0.147 4.312 4.170 -0.008 0.000 0.290 73 I C 0.914 176.946 176.117 -0.142 0.000 1.028 73 I CA -0.604 60.632 61.300 -0.107 0.000 1.345 73 I CB 0.589 38.530 38.000 -0.099 0.000 1.407 73 I HN -0.032 nan 8.210 nan 0.000 0.501 74 I N 7.340 127.788 120.570 -0.203 0.000 2.416 74 I HA 0.229 4.395 4.170 -0.008 0.000 0.288 74 I C 0.746 176.706 176.117 -0.263 0.000 1.051 74 I CA -0.096 61.055 61.300 -0.249 0.000 1.375 74 I CB 0.100 37.881 38.000 -0.365 0.000 1.407 74 I HN 0.475 nan 8.210 nan 0.000 0.516 75 R N 5.046 125.426 120.500 -0.200 0.000 2.828 75 R HA 0.661 4.996 4.340 -0.008 0.000 0.264 75 R C -0.538 175.670 176.300 -0.153 0.000 1.022 75 R CA -1.059 54.940 56.100 -0.169 0.000 1.021 75 R CB 1.769 32.005 30.300 -0.105 0.000 1.163 75 R HN 0.407 nan 8.270 nan 0.000 0.494 76 L N 1.005 122.160 121.223 -0.113 0.000 2.464 76 L HA 0.053 4.389 4.340 -0.008 0.000 0.264 76 L C 0.414 177.265 176.870 -0.032 0.000 1.199 76 L CA 0.291 55.093 54.840 -0.063 0.000 0.818 76 L CB 0.826 42.892 42.059 0.012 0.000 1.102 76 L HN 0.834 nan 8.230 nan 0.000 0.473 77 S N -0.187 115.507 115.700 -0.011 0.000 3.587 77 S HA -0.164 4.302 4.470 -0.008 0.000 0.337 77 S C 0.017 174.606 174.600 -0.018 0.000 1.119 77 S CA 0.884 59.082 58.200 -0.003 0.000 0.976 77 S CB -1.419 61.786 63.200 0.008 0.000 0.922 77 S HN 0.819 nan 8.310 nan 0.000 0.503 78 T N 2.032 116.569 114.554 -0.029 0.000 2.881 78 T HA 0.335 4.681 4.350 -0.008 0.000 0.290 78 T C -0.608 174.080 174.700 -0.019 0.000 1.000 78 T CA -0.752 61.329 62.100 -0.031 0.000 0.978 78 T CB 1.256 70.095 68.868 -0.048 0.000 0.997 78 T HN 0.050 nan 8.240 nan 0.000 0.443 79 D N 2.773 123.163 120.400 -0.017 0.000 2.450 79 D HA 0.305 4.940 4.640 -0.008 0.000 0.247 79 D C 0.299 176.654 176.300 0.090 0.000 1.162 79 D CA 0.299 54.302 54.000 0.005 0.000 0.879 79 D CB 0.635 41.386 40.800 -0.082 0.000 1.163 79 D HN 0.373 nan 8.370 nan 0.000 0.472 80 V N 0.260 120.251 119.914 0.128 0.000 3.040 80 V HA 0.628 4.743 4.120 -0.008 0.000 0.312 80 V C -0.185 176.043 176.094 0.222 0.000 1.115 80 V CA -1.217 61.156 62.300 0.121 0.000 0.998 80 V CB 2.308 34.117 31.823 -0.023 0.000 1.042 80 V HN 0.296 nan 8.190 nan 0.000 0.433 81 R N 1.838 122.396 120.500 0.097 0.000 2.428 81 R HA 0.788 5.124 4.340 -0.008 0.000 0.294 81 R C -1.065 175.152 176.300 -0.139 0.000 1.000 81 R CA -0.561 55.572 56.100 0.056 0.000 0.960 81 R CB 1.810 32.073 30.300 -0.062 0.000 1.076 81 R HN 0.752 nan 8.270 nan 0.000 0.475 82 I N 1.316 121.723 120.570 -0.272 0.000 2.498 82 I HA 0.287 4.453 4.170 -0.008 0.000 0.290 82 I C -0.342 175.366 176.117 -0.680 0.000 1.032 82 I CA -0.460 60.424 61.300 -0.693 0.000 1.073 82 I CB 2.132 39.295 38.000 -1.395 0.000 1.251 82 I HN 0.658 nan 8.210 nan 0.000 0.426 83 S N 4.813 120.192 115.700 -0.534 0.000 2.564 83 S HA 0.648 5.113 4.470 -0.008 0.000 0.274 83 S C -0.941 173.530 174.600 -0.215 0.000 1.124 83 S CA -0.728 57.293 58.200 -0.299 0.000 0.869 83 S CB 1.538 64.677 63.200 -0.102 0.000 1.105 83 S HN 0.250 nan 8.310 nan 0.000 0.472 84 F N 2.069 122.041 119.950 0.037 0.000 2.443 84 F HA 0.442 4.964 4.527 -0.008 0.000 0.353 84 F C 1.331 177.066 175.800 -0.108 0.000 1.101 84 F CA -0.593 57.436 58.000 0.048 0.000 1.226 84 F CB 0.838 39.919 39.000 0.137 0.000 1.140 84 F HN 0.416 nan 8.300 nan 0.000 0.557 85 R N 3.350 123.921 120.500 0.119 0.000 2.308 85 R HA 0.653 4.988 4.340 -0.008 0.000 0.325 85 R C -0.613 175.568 176.300 -0.198 0.000 1.161 85 R CA -0.279 55.787 56.100 -0.057 0.000 1.022 85 R CB -0.113 30.185 30.300 -0.003 0.000 1.091 85 R HN 0.672 nan 8.270 nan 0.000 0.497 86 A N 2.810 125.345 122.820 -0.476 0.000 2.597 86 A HA 0.611 4.927 4.320 -0.008 0.000 0.292 86 A C -1.882 175.199 177.584 -0.838 0.000 1.057 86 A CA -0.784 50.854 52.037 -0.664 0.000 0.674 86 A CB 1.171 19.521 19.000 -1.084 0.000 1.278 86 A HN 0.463 nan 8.150 nan 0.000 0.416 87 Y N 0.402 120.566 120.300 -0.226 0.000 2.393 87 Y HA 0.694 5.239 4.550 -0.009 0.000 0.341 87 Y C 0.883 176.727 175.900 -0.093 0.000 0.988 87 Y CA 0.148 58.182 58.100 -0.109 0.000 1.078 87 Y CB 2.592 41.013 38.460 -0.067 0.000 1.203 87 Y HN 0.869 nan 8.280 nan 0.000 0.453 88 T N -3.341 111.237 114.554 0.041 0.000 2.906 88 T HA 0.259 4.604 4.350 -0.008 0.000 0.295 88 T C 0.785 175.521 174.700 0.059 0.000 1.061 88 T CA -0.337 61.782 62.100 0.032 0.000 1.000 88 T CB 1.459 70.337 68.868 0.016 0.000 1.103 88 T HN 0.683 nan 8.240 nan 0.000 0.486 89 T N -1.491 113.097 114.554 0.057 0.000 3.007 89 T HA -0.070 4.275 4.350 -0.008 0.000 0.270 89 T C 1.942 176.669 174.700 0.044 0.000 1.107 89 T CA 0.945 63.072 62.100 0.045 0.000 1.118 89 T CB -1.132 67.755 68.868 0.032 0.000 0.889 89 T HN 0.707 nan 8.240 nan 0.000 0.506 90 c N 0.612 119.247 118.600 0.058 0.000 2.446 90 c HA 0.318 4.884 4.570 -0.008 0.000 0.279 90 c C 1.388 175.509 174.090 0.052 0.000 1.366 90 c CA -0.533 55.832 56.329 0.061 0.000 1.763 90 c CB -1.621 40.936 42.510 0.079 0.000 1.929 90 c HN 0.719 nan 8.230 nan 0.000 0.509 91 L N 0.429 121.682 121.223 0.050 0.000 3.795 91 L HA -0.255 4.080 4.340 -0.008 0.000 0.489 91 L C -0.029 176.867 176.870 0.044 0.000 1.259 91 L CA 0.676 55.545 54.840 0.049 0.000 0.765 91 L CB -1.853 40.235 42.059 0.047 0.000 1.519 91 L HN 0.590 nan 8.230 nan 0.000 0.842 92 Q N -1.322 118.503 119.800 0.043 0.000 2.605 92 Q HA 0.571 4.907 4.340 -0.008 0.000 0.296 92 Q C 0.001 176.025 176.000 0.041 0.000 1.056 92 Q CA -0.957 54.873 55.803 0.046 0.000 0.778 92 Q CB 1.982 30.757 28.738 0.062 0.000 1.497 92 Q HN 0.183 nan 8.270 nan 0.000 0.443 93 S N -0.229 115.500 115.700 0.048 0.000 2.561 93 S HA -0.063 4.403 4.470 -0.008 0.000 0.294 93 S C 0.536 175.188 174.600 0.087 0.000 1.294 93 S CA 0.617 58.851 58.200 0.057 0.000 1.055 93 S CB 0.199 63.441 63.200 0.070 0.000 0.819 93 S HN 0.611 nan 8.310 nan 0.000 0.503 94 T N 3.044 117.648 114.554 0.082 0.000 3.044 94 T HA 0.185 4.531 4.350 -0.008 0.000 0.260 94 T C 0.346 175.183 174.700 0.227 0.000 1.019 94 T CA -0.245 61.941 62.100 0.143 0.000 0.921 94 T CB -0.101 68.784 68.868 0.029 0.000 1.053 94 T HN 0.752 nan 8.240 nan 0.000 0.533 95 E N 0.821 121.126 120.200 0.174 0.000 2.384 95 E HA 0.058 4.403 4.350 -0.008 0.000 0.266 95 E C -0.710 176.122 176.600 0.387 0.000 1.012 95 E CA -0.635 55.885 56.400 0.199 0.000 0.901 95 E CB 0.453 30.231 29.700 0.131 0.000 0.967 95 E HN 0.238 nan 8.360 nan 0.000 0.435 96 W N 3.776 125.103 121.300 0.044 0.000 2.190 96 W HA 0.191 4.848 4.660 -0.006 0.000 0.330 96 W C 0.244 176.987 176.519 0.374 0.000 1.299 96 W CA -0.013 57.383 57.345 0.084 0.000 1.215 96 W CB -0.100 29.237 29.460 -0.206 0.000 1.147 96 W HN 0.593 nan 8.180 nan 0.000 0.563 97 H N 0.339 119.682 119.070 0.454 0.000 3.016 97 H HA 0.657 5.208 4.556 -0.008 0.000 0.362 97 H C -1.665 173.823 175.328 0.267 0.000 1.233 97 H CA -1.261 55.021 56.048 0.390 0.000 1.124 97 H CB 1.230 31.104 29.762 0.186 0.000 1.850 97 H HN 0.432 nan 8.280 nan 0.000 0.549 98 I N 2.008 122.673 120.570 0.158 0.000 2.488 98 I HA 0.225 4.390 4.170 -0.008 0.000 0.299 98 I C -0.522 175.630 176.117 0.058 0.000 0.984 98 I CA -0.819 60.514 61.300 0.056 0.000 1.250 98 I CB 0.971 38.975 38.000 0.007 0.000 1.389 98 I HN 0.947 nan 8.210 nan 0.000 0.488 99 D N 4.948 125.358 120.400 0.018 0.000 2.382 99 D HA 0.040 4.675 4.640 -0.008 0.000 0.240 99 D C 0.022 176.350 176.300 0.046 0.000 1.146 99 D CA -0.228 53.806 54.000 0.057 0.000 0.897 99 D CB 0.774 41.599 40.800 0.042 0.000 1.197 99 D HN 0.370 nan 8.370 nan 0.000 0.432 100 S N -0.078 115.650 115.700 0.046 0.000 2.561 100 S HA -0.112 4.353 4.470 -0.008 0.000 0.294 100 S C 1.132 175.731 174.600 -0.002 0.000 1.294 100 S CA -0.141 58.061 58.200 0.004 0.000 1.055 100 S CB 0.178 63.386 63.200 0.013 0.000 0.819 100 S HN 0.511 nan 8.310 nan 0.000 0.503 101 E N 1.697 121.846 120.200 -0.085 0.000 2.160 101 E HA -0.154 4.192 4.350 -0.008 0.000 0.195 101 E C 1.395 178.090 176.600 0.159 0.000 0.991 101 E CA 1.184 57.524 56.400 -0.100 0.000 0.810 101 E CB -0.084 29.293 29.700 -0.538 0.000 0.742 101 E HN 0.704 nan 8.360 nan 0.000 0.466 102 L N -2.705 118.574 121.223 0.094 0.000 2.693 102 L HA 0.486 4.821 4.340 -0.008 0.000 0.235 102 L C 0.744 177.666 176.870 0.086 0.000 1.127 102 L CA -0.190 54.725 54.840 0.126 0.000 0.914 102 L CB -0.538 41.577 42.059 0.095 0.000 1.193 102 L HN -0.210 nan 8.230 nan 0.000 0.502 103 A N 1.533 124.395 122.820 0.070 0.000 2.445 103 A HA 0.607 4.922 4.320 -0.008 0.000 0.242 103 A C 0.760 178.380 177.584 0.060 0.000 1.075 103 A CA 0.364 52.434 52.037 0.054 0.000 0.777 103 A CB 0.287 19.314 19.000 0.045 0.000 1.013 103 A HN 0.524 nan 8.150 nan 0.000 0.493 104 A N 0.962 123.807 122.820 0.043 0.000 2.351 104 A HA 0.700 5.016 4.320 -0.008 0.000 0.257 104 A C 1.032 178.636 177.584 0.033 0.000 1.087 104 A CA 0.690 52.749 52.037 0.037 0.000 0.798 104 A CB -0.215 18.800 19.000 0.025 0.000 1.033 104 A HN 2.879 nan 8.150 nan 0.000 0.488 105 G N 0.588 109.407 108.800 0.031 0.000 2.409 105 G HA2 0.007 3.963 3.960 -0.008 0.000 0.421 105 G HA3 0.007 3.963 3.960 -0.008 0.000 0.421 105 G C -0.364 174.551 174.900 0.024 0.000 1.259 105 G CA -0.376 44.737 45.100 0.022 0.000 1.011 105 G HN 0.933 nan 8.290 nan 0.000 0.497 106 R N -0.149 120.347 120.500 -0.007 0.000 2.707 106 R HA 0.561 4.897 4.340 -0.008 0.000 0.270 106 R C 0.472 176.724 176.300 -0.080 0.000 1.083 106 R CA -0.128 55.936 56.100 -0.061 0.000 1.182 106 R CB 0.424 30.564 30.300 -0.268 0.000 1.084 106 R HN 0.495 nan 8.270 nan 0.000 0.528 107 R N 1.169 121.625 120.500 -0.074 0.000 2.343 107 R HA 0.274 4.610 4.340 -0.008 0.000 0.320 107 R C -0.776 175.445 176.300 -0.132 0.000 0.956 107 R CA -0.565 55.516 56.100 -0.031 0.000 0.836 107 R CB 1.342 31.691 30.300 0.082 0.000 1.151 107 R HN 0.603 nan 8.270 nan 0.000 0.450 108 H N -0.259 118.903 119.070 0.154 0.000 2.676 108 H HA 0.409 4.960 4.556 -0.008 0.000 0.352 108 H C -0.488 174.861 175.328 0.034 0.000 1.193 108 H CA -0.816 55.337 56.048 0.175 0.000 1.243 108 H CB 1.712 31.627 29.762 0.255 0.000 1.751 108 H HN 0.146 nan 8.280 nan 0.000 0.567 109 V N 3.851 123.860 119.914 0.157 0.000 2.347 109 V HA 0.279 4.394 4.120 -0.008 0.000 0.280 109 V C 0.092 176.046 176.094 -0.232 0.000 1.021 109 V CA -0.414 61.862 62.300 -0.039 0.000 0.847 109 V CB 0.333 32.110 31.823 -0.076 0.000 0.990 109 V HN 0.521 nan 8.190 nan 0.000 0.444 110 I N 1.383 121.691 120.570 -0.436 0.000 3.108 110 I HA 0.733 4.899 4.170 -0.008 0.000 0.312 110 I C -0.326 175.597 176.117 -0.323 0.000 1.095 110 I CA -0.496 60.478 61.300 -0.542 0.000 1.000 110 I CB 2.522 39.998 38.000 -0.873 0.000 1.229 110 I HN 0.394 nan 8.210 nan 0.000 0.454 111 T N 0.947 115.429 114.554 -0.120 0.000 2.948 111 T HA 0.759 5.105 4.350 -0.008 0.000 0.285 111 T C 0.051 174.838 174.700 0.146 0.000 1.019 111 T CA 0.762 62.925 62.100 0.105 0.000 1.013 111 T CB 1.424 70.394 68.868 0.170 0.000 1.117 111 T HN 1.405 nan 8.240 nan 0.000 0.533 112 G N 2.172 111.087 108.800 0.192 0.000 2.512 112 G HA2 -0.076 3.879 3.960 -0.008 0.000 0.210 112 G HA3 -0.076 3.879 3.960 -0.008 0.000 0.210 112 G C -2.951 172.038 174.900 0.149 0.000 1.295 112 G CA -0.832 44.359 45.100 0.151 0.000 0.934 112 G HN 0.715 nan 8.290 nan 0.000 0.554 113 P HA 0.486 nan 4.420 nan 0.000 0.278 113 P C -0.003 177.275 177.300 -0.037 0.000 1.238 113 P CA -0.312 62.799 63.100 0.019 0.000 0.794 113 P CB 1.237 32.949 31.700 0.021 0.000 0.955 114 V N 4.724 124.511 119.914 -0.212 0.000 2.387 114 V HA 0.051 4.166 4.120 -0.008 0.000 0.260 114 V C 1.672 177.694 176.094 -0.120 0.000 1.054 114 V CA 0.001 62.079 62.300 -0.369 0.000 0.967 114 V CB 0.146 31.692 31.823 -0.462 0.000 1.036 114 V HN 0.526 nan 8.190 nan 0.000 0.481 115 K N 2.983 123.367 120.400 -0.027 0.000 2.062 115 K HA -0.033 4.282 4.320 -0.008 0.000 0.205 115 K C 0.608 177.207 176.600 -0.001 0.000 1.051 115 K CA 1.035 57.326 56.287 0.007 0.000 0.941 115 K CB 0.164 32.686 32.500 0.038 0.000 0.719 115 K HN 0.819 nan 8.250 nan 0.000 0.440 116 D N 1.174 121.574 120.400 -0.000 0.000 2.440 116 D HA 0.224 4.859 4.640 -0.008 0.000 0.252 116 D C -2.695 173.593 176.300 -0.020 0.000 1.180 116 D CA -2.208 51.788 54.000 -0.007 0.000 0.894 116 D CB 1.419 42.222 40.800 0.005 0.000 1.111 116 D HN -0.197 nan 8.370 nan 0.000 0.544 117 P HA 0.096 nan 4.420 nan 0.000 0.268 117 P C -0.275 177.003 177.300 -0.035 0.000 1.208 117 P CA -0.380 62.693 63.100 -0.046 0.000 0.777 117 P CB 0.913 32.586 31.700 -0.045 0.000 0.875 118 S N 1.689 117.361 115.700 -0.047 0.000 2.645 118 S HA 0.263 4.728 4.470 -0.008 0.000 0.266 118 S C -1.088 173.485 174.600 -0.046 0.000 1.258 118 S CA -1.379 56.791 58.200 -0.051 0.000 0.990 118 S CB -0.131 63.020 63.200 -0.082 0.000 0.967 118 S HN 0.393 nan 8.310 nan 0.000 0.556 119 P HA -0.092 nan 4.420 nan 0.000 0.216 119 P C 1.505 178.779 177.300 -0.045 0.000 1.153 119 P CA 1.333 64.412 63.100 -0.036 0.000 0.848 119 P CB -0.362 31.320 31.700 -0.030 0.000 0.787 120 S N -0.332 115.330 115.700 -0.064 0.000 2.419 120 S HA -0.034 4.431 4.470 -0.008 0.000 0.235 120 S C 1.862 176.418 174.600 -0.074 0.000 1.019 120 S CA 1.273 59.425 58.200 -0.080 0.000 0.982 120 S CB -1.930 61.199 63.200 -0.118 0.000 0.789 120 S HN 0.385 nan 8.310 nan 0.000 0.490 121 G N 2.525 111.288 108.800 -0.061 0.000 2.233 121 G HA2 -0.326 3.630 3.960 -0.008 0.000 0.270 121 G HA3 -0.326 3.630 3.960 -0.008 0.000 0.270 121 G C 0.399 175.282 174.900 -0.028 0.000 1.011 121 G CA 0.499 45.577 45.100 -0.037 0.000 0.762 121 G HN 0.894 nan 8.290 nan 0.000 0.511 122 R N -0.354 120.089 120.500 -0.094 0.000 2.776 122 R HA 0.276 4.611 4.340 -0.008 0.000 0.391 122 R C 1.023 177.224 176.300 -0.164 0.000 1.116 122 R CA 0.154 56.173 56.100 -0.136 0.000 1.056 122 R CB 0.142 30.235 30.300 -0.345 0.000 1.369 122 R HN 0.387 nan 8.270 nan 0.000 0.590 123 E N 1.349 121.488 120.200 -0.102 0.000 2.409 123 E HA -0.165 4.180 4.350 -0.008 0.000 0.198 123 E C 0.450 177.018 176.600 -0.054 0.000 1.024 123 E CA 0.761 57.100 56.400 -0.101 0.000 0.861 123 E CB -0.067 29.640 29.700 0.011 0.000 0.788 123 E HN 0.515 nan 8.360 nan 0.000 0.521 124 N N 1.539 120.289 118.700 0.082 0.000 2.336 124 N HA 0.050 4.785 4.740 -0.008 0.000 0.189 124 N C 0.001 175.692 175.510 0.302 0.000 1.113 124 N CA 0.176 53.398 53.050 0.287 0.000 0.858 124 N CB 0.185 38.855 38.487 0.305 0.000 0.970 124 N HN 0.103 nan 8.380 nan 0.000 0.471 125 A N 0.479 123.300 122.820 0.001 0.000 2.276 125 A HA 0.621 4.937 4.320 -0.008 0.000 0.300 125 A C -0.927 176.485 177.584 -0.287 0.000 1.235 125 A CA -0.511 51.503 52.037 -0.038 0.000 0.867 125 A CB -0.010 18.745 19.000 -0.407 0.000 1.137 125 A HN 0.189 nan 8.150 nan 0.000 0.527 126 F N 0.889 120.872 119.950 0.055 0.000 2.618 126 F HA 0.772 5.293 4.527 -0.009 0.000 0.332 126 F C 0.596 176.398 175.800 0.004 0.000 1.061 126 F CA -0.717 57.310 58.000 0.045 0.000 0.974 126 F CB 2.134 41.191 39.000 0.095 0.000 1.310 126 F HN 0.501 nan 8.300 nan 0.000 0.491 127 R N 0.639 121.266 120.500 0.210 0.000 2.673 127 R HA 0.646 4.982 4.340 -0.008 0.000 0.281 127 R C -1.664 174.701 176.300 0.108 0.000 0.991 127 R CA -0.611 55.549 56.100 0.100 0.000 0.896 127 R CB 2.172 32.498 30.300 0.044 0.000 1.201 127 R HN 0.508 nan 8.270 nan 0.000 0.457 128 I N 2.568 123.164 120.570 0.043 0.000 2.354 128 I HA 0.347 4.512 4.170 -0.008 0.000 0.292 128 I C -0.252 175.902 176.117 0.063 0.000 0.989 128 I CA -0.453 60.875 61.300 0.046 0.000 1.188 128 I CB 1.411 39.351 38.000 -0.099 0.000 1.342 128 I HN 0.316 nan 8.210 nan 0.000 0.457 129 E N 5.360 125.654 120.200 0.157 0.000 2.317 129 E HA 0.355 4.700 4.350 -0.008 0.000 0.270 129 E C -0.912 175.885 176.600 0.329 0.000 0.885 129 E CA -1.111 55.395 56.400 0.176 0.000 0.760 129 E CB 2.553 32.312 29.700 0.099 0.000 1.227 129 E HN 0.253 nan 8.360 nan 0.000 0.434 130 K N 1.979 122.566 120.400 0.313 0.000 2.368 130 K HA 0.045 4.361 4.320 -0.008 0.000 0.282 130 K C -0.580 176.158 176.600 0.230 0.000 1.035 130 K CA -0.133 56.340 56.287 0.310 0.000 0.973 130 K CB -0.005 32.622 32.500 0.212 0.000 0.957 130 K HN 0.564 nan 8.250 nan 0.000 0.474 131 Y N 3.317 123.666 120.300 0.082 0.000 2.613 131 Y HA 0.125 4.670 4.550 -0.008 0.000 0.354 131 Y C 0.179 176.131 175.900 0.087 0.000 1.063 131 Y CA -0.680 57.479 58.100 0.099 0.000 1.384 131 Y CB 0.026 38.589 38.460 0.173 0.000 1.199 131 Y HN 0.467 nan 8.280 nan 0.000 0.517 132 S N 3.321 118.986 115.700 -0.058 0.000 2.568 132 S HA 0.346 4.812 4.470 -0.008 0.000 0.282 132 S C 1.341 175.810 174.600 -0.219 0.000 1.338 132 S CA -0.022 58.114 58.200 -0.107 0.000 1.045 132 S CB 0.747 63.942 63.200 -0.008 0.000 0.873 132 S HN 1.896 nan 8.310 nan 0.000 0.516 133 G N 1.051 109.743 108.800 -0.179 0.000 2.196 133 G HA2 -0.061 3.894 3.960 -0.008 0.000 0.268 133 G HA3 -0.061 3.894 3.960 -0.008 0.000 0.268 133 G C 0.294 175.019 174.900 -0.291 0.000 0.975 133 G CA 0.459 45.453 45.100 -0.177 0.000 0.648 133 G HN 1.646 nan 8.290 nan 0.000 0.538 134 A N -0.890 121.605 122.820 -0.542 0.000 2.347 134 A HA 0.809 5.124 4.320 -0.008 0.000 0.301 134 A C 0.278 177.665 177.584 -0.329 0.000 1.163 134 A CA -0.399 51.281 52.037 -0.596 0.000 0.860 134 A CB 0.942 19.146 19.000 -1.326 0.000 1.367 134 A HN 0.158 nan 8.150 nan 0.000 0.461 135 E N -0.246 119.867 120.200 -0.144 0.000 2.409 135 E HA 0.301 4.646 4.350 -0.008 0.000 0.257 135 E C 1.377 177.913 176.600 -0.108 0.000 1.150 135 E CA 0.850 57.194 56.400 -0.095 0.000 0.942 135 E CB 0.927 30.598 29.700 -0.048 0.000 0.979 135 E HN 1.459 nan 8.360 nan 0.000 0.447 136 V N 1.924 121.753 119.914 -0.143 0.000 0.690 136 V HA -0.345 3.770 4.120 -0.008 0.000 0.092 136 V C -0.006 176.003 176.094 -0.141 0.000 0.785 136 V CA 2.414 64.577 62.300 -0.229 0.000 3.100 136 V CB -0.678 31.032 31.823 -0.188 0.000 0.192 136 V HN 0.906 nan 8.190 nan 0.000 0.093 137 H N 1.835 120.801 119.070 -0.174 0.000 2.624 137 H HA 0.644 5.195 4.556 -0.007 0.000 0.233 137 H C -0.283 174.726 175.328 -0.532 0.000 1.376 137 H CA 0.215 56.130 56.048 -0.222 0.000 1.137 137 H CB 0.119 29.903 29.762 0.037 0.000 1.867 137 H HN 0.787 nan 8.280 nan 0.000 0.547 138 E N 0.788 120.634 120.200 -0.591 0.000 2.248 138 E HA 0.411 4.757 4.350 -0.008 0.000 0.267 138 E C -1.041 175.280 176.600 -0.464 0.000 0.877 138 E CA -0.778 55.402 56.400 -0.368 0.000 0.759 138 E CB 2.467 32.178 29.700 0.018 0.000 1.182 138 E HN 0.153 nan 8.360 nan 0.000 0.418 139 Y N 0.506 120.886 120.300 0.133 0.000 2.581 139 Y HA 0.312 4.858 4.550 -0.007 0.000 0.345 139 Y C -0.156 175.777 175.900 0.056 0.000 1.036 139 Y CA -1.200 56.993 58.100 0.156 0.000 1.042 139 Y CB 1.639 40.218 38.460 0.198 0.000 1.289 139 Y HN 0.354 nan 8.280 nan 0.000 0.471 140 K N 1.581 122.130 120.400 0.249 0.000 2.166 140 K HA 0.819 5.135 4.320 -0.008 0.000 0.245 140 K C -1.565 175.114 176.600 0.132 0.000 0.967 140 K CA -0.730 55.604 56.287 0.078 0.000 0.863 140 K CB 1.666 34.042 32.500 -0.207 0.000 1.107 140 K HN 0.617 nan 8.250 nan 0.000 0.436 141 L N 2.935 124.240 121.223 0.137 0.000 2.309 141 L HA 0.497 4.832 4.340 -0.008 0.000 0.282 141 L C -0.214 176.763 176.870 0.178 0.000 1.036 141 L CA -0.898 54.066 54.840 0.206 0.000 0.806 141 L CB 1.323 43.557 42.059 0.292 0.000 1.220 141 L HN 0.636 nan 8.230 nan 0.000 0.429 142 M N 1.632 121.347 119.600 0.192 0.000 2.644 142 M HA 0.484 4.959 4.480 -0.008 0.000 0.304 142 M C -0.584 175.821 176.300 0.176 0.000 1.215 142 M CA -0.594 54.794 55.300 0.147 0.000 0.871 142 M CB 2.297 34.934 32.600 0.061 0.000 1.740 142 M HN 0.449 nan 8.290 nan 0.000 0.464 143 S N 0.615 116.350 115.700 0.058 0.000 2.519 143 S HA 0.662 5.128 4.470 -0.008 0.000 0.309 143 S C -1.501 172.997 174.600 -0.170 0.000 1.100 143 S CA -0.503 57.610 58.200 -0.144 0.000 1.059 143 S CB 0.830 63.888 63.200 -0.236 0.000 1.008 143 S HN 0.801 nan 8.310 nan 0.000 0.478 144 c N 4.112 122.581 118.600 -0.218 0.000 2.369 144 c HA 0.863 5.428 4.570 -0.008 0.000 0.322 144 c C 1.234 175.150 174.090 -0.290 0.000 1.258 144 c CA -0.363 55.835 56.329 -0.218 0.000 1.487 144 c CB 0.487 42.920 42.510 -0.128 0.000 2.165 144 c HN 1.087 nan 8.230 nan 0.000 0.483 145 G N 1.439 110.012 108.800 -0.380 0.000 2.844 145 G HA2 0.189 4.145 3.960 -0.008 0.000 0.204 145 G HA3 0.189 4.145 3.960 -0.008 0.000 0.204 145 G C 0.458 175.190 174.900 -0.280 0.000 1.815 145 G CA 0.159 45.042 45.100 -0.360 0.000 0.739 145 G HN 0.513 nan 8.290 nan 0.000 0.807 146 D N -0.129 120.078 120.400 -0.321 0.000 2.317 146 D HA 0.127 4.762 4.640 -0.008 0.000 0.211 146 D C 0.310 176.682 176.300 0.120 0.000 0.966 146 D CA 0.519 54.475 54.000 -0.073 0.000 0.876 146 D CB 0.177 41.008 40.800 0.050 0.000 0.927 146 D HN 0.438 nan 8.370 nan 0.000 0.519 147 W N -0.923 120.362 121.300 -0.026 0.000 3.032 147 W HA 0.576 5.233 4.660 -0.007 0.000 0.341 147 W C -1.121 175.383 176.519 -0.024 0.000 1.202 147 W CA -1.178 56.155 57.345 -0.020 0.000 1.132 147 W CB 0.406 29.859 29.460 -0.011 0.000 1.465 147 W HN -0.403 nan 8.180 nan 0.000 0.576 148 c N 2.290 121.032 118.600 0.236 0.000 2.341 148 c HA 0.603 5.168 4.570 -0.008 0.000 0.338 148 c C -0.276 173.959 174.090 0.241 0.000 1.257 148 c CA -0.170 56.227 56.329 0.113 0.000 1.883 148 c CB 0.680 43.235 42.510 0.076 0.000 2.334 148 c HN 0.585 nan 8.230 nan 0.000 0.524 149 Q N 2.518 122.407 119.800 0.148 0.000 2.310 149 Q HA 0.362 4.697 4.340 -0.008 0.000 0.270 149 Q C -1.030 175.039 176.000 0.117 0.000 1.025 149 Q CA -0.072 55.848 55.803 0.194 0.000 0.772 149 Q CB 0.814 29.689 28.738 0.227 0.000 1.253 149 Q HN 0.673 nan 8.270 nan 0.000 0.450 150 D N 3.364 123.822 120.400 0.096 0.000 2.372 150 D HA 0.231 4.866 4.640 -0.008 0.000 0.243 150 D C -0.287 176.083 176.300 0.116 0.000 1.121 150 D CA 0.169 54.202 54.000 0.056 0.000 0.898 150 D CB 0.835 41.613 40.800 -0.037 0.000 1.202 150 D HN 0.529 nan 8.370 nan 0.000 0.428 151 L N 1.053 122.362 121.223 0.144 0.000 2.307 151 L HA 0.611 4.946 4.340 -0.008 0.000 0.284 151 L C 0.950 177.929 176.870 0.182 0.000 1.023 151 L CA -0.560 54.378 54.840 0.164 0.000 0.810 151 L CB 1.759 43.951 42.059 0.222 0.000 1.231 151 L HN 0.346 nan 8.230 nan 0.000 0.423 152 G N 2.039 110.882 108.800 0.072 0.000 3.140 152 G HA2 0.697 4.652 3.960 -0.008 0.000 0.271 152 G HA3 0.697 4.652 3.960 -0.008 0.000 0.271 152 G C -1.425 173.413 174.900 -0.104 0.000 1.370 152 G CA -0.504 44.603 45.100 0.012 0.000 1.014 152 G HN 0.244 nan 8.290 nan 0.000 0.541 153 V N 0.388 120.189 119.914 -0.188 0.000 2.444 153 V HA 0.337 4.453 4.120 -0.008 0.000 0.294 153 V C -1.093 174.868 176.094 -0.222 0.000 1.022 153 V CA -0.595 61.607 62.300 -0.164 0.000 0.850 153 V CB 1.326 33.017 31.823 -0.221 0.000 0.992 153 V HN 0.509 nan 8.190 nan 0.000 0.426 154 F N 4.945 124.891 119.950 -0.008 0.000 2.512 154 F HA 0.332 4.854 4.527 -0.008 0.000 0.350 154 F C 1.268 176.974 175.800 -0.157 0.000 1.212 154 F CA 0.038 58.030 58.000 -0.014 0.000 1.099 154 F CB -0.014 39.092 39.000 0.177 0.000 1.238 154 F HN 0.335 nan 8.300 nan 0.000 0.600 155 R N 1.946 122.278 120.500 -0.281 0.000 2.490 155 R HA 0.143 4.478 4.340 -0.008 0.000 0.280 155 R C -0.076 176.043 176.300 -0.302 0.000 1.077 155 R CA -0.902 54.694 56.100 -0.840 0.000 1.065 155 R CB 0.426 30.027 30.300 -1.164 0.000 1.003 155 R HN 0.598 nan 8.270 nan 0.000 0.470 156 D N 1.740 122.088 120.400 -0.087 0.000 2.622 156 D HA -0.115 4.520 4.640 -0.008 0.000 0.227 156 D C -0.525 175.810 176.300 0.059 0.000 1.159 156 D CA -0.091 54.002 54.000 0.155 0.000 0.865 156 D CB 0.319 41.306 40.800 0.312 0.000 1.207 156 D HN 0.134 nan 8.370 nan 0.000 0.492 157 L N 1.143 122.404 121.223 0.063 0.000 2.584 157 L HA 0.136 4.471 4.340 -0.008 0.000 0.272 157 L C 1.518 178.442 176.870 0.090 0.000 1.195 157 L CA 0.467 55.349 54.840 0.069 0.000 0.920 157 L CB -0.333 41.752 42.059 0.044 0.000 1.173 157 L HN 0.674 nan 8.230 nan 0.000 0.489 158 K N 2.503 122.954 120.400 0.085 0.000 2.585 158 K HA 0.292 4.608 4.320 -0.008 0.000 0.198 158 K C 0.957 177.609 176.600 0.087 0.000 1.403 158 K CA 0.511 56.842 56.287 0.075 0.000 1.021 158 K CB -0.335 32.192 32.500 0.045 0.000 1.558 158 K HN 0.544 nan 8.250 nan 0.000 0.524 159 G N 0.111 108.952 108.800 0.068 0.000 2.905 159 G HA2 0.296 4.251 3.960 -0.008 0.000 0.233 159 G HA3 0.296 4.251 3.960 -0.008 0.000 0.233 159 G C 0.352 175.293 174.900 0.069 0.000 1.243 159 G CA 0.510 45.647 45.100 0.061 0.000 0.856 159 G HN 0.982 nan 8.290 nan 0.000 0.594 160 G N -1.665 107.161 108.800 0.044 0.000 2.627 160 G HA2 0.499 4.454 3.960 -0.008 0.000 0.680 160 G HA3 0.499 4.454 3.960 -0.008 0.000 0.680 160 G C -0.036 174.882 174.900 0.029 0.000 1.341 160 G CA 0.029 45.162 45.100 0.055 0.000 0.835 160 G HN 2.065 nan 8.290 nan 0.000 0.643 161 A N 1.235 123.983 122.820 -0.119 0.000 2.475 161 A HA 0.511 4.827 4.320 -0.008 0.000 0.239 161 A C -0.144 177.273 177.584 -0.278 0.000 1.087 161 A CA 0.526 52.335 52.037 -0.380 0.000 0.779 161 A CB 0.192 18.752 19.000 -0.734 0.000 1.036 161 A HN 1.253 nan 8.150 nan 0.000 0.506 162 W N 0.868 121.840 121.300 -0.547 0.000 2.294 162 W HA 0.565 5.220 4.660 -0.008 0.000 0.314 162 W C -1.207 175.098 176.519 -0.356 0.000 1.044 162 W CA -0.841 56.316 57.345 -0.312 0.000 1.284 162 W CB 0.182 29.539 29.460 -0.171 0.000 1.231 162 W HN 0.389 nan 8.180 nan 0.000 0.419 163 F N 3.554 123.690 119.950 0.311 0.000 2.399 163 F HA 0.366 4.888 4.527 -0.008 0.000 0.334 163 F C 0.384 176.389 175.800 0.341 0.000 1.097 163 F CA -1.125 57.060 58.000 0.310 0.000 1.076 163 F CB 0.804 39.991 39.000 0.311 0.000 1.162 163 F HN -0.048 nan 8.300 nan 0.000 0.495 164 L N 2.508 123.979 121.223 0.412 0.000 2.397 164 L HA 0.735 5.070 4.340 -0.008 0.000 0.271 164 L C 0.158 177.234 176.870 0.343 0.000 1.148 164 L CA 0.625 55.609 54.840 0.240 0.000 0.825 164 L CB 0.366 42.456 42.059 0.052 0.000 1.117 164 L HN 0.750 nan 8.230 nan 0.000 0.456 165 G N 2.574 111.501 108.800 0.211 0.000 2.427 165 G HA2 0.511 4.466 3.960 -0.008 0.000 0.306 165 G HA3 0.511 4.466 3.960 -0.008 0.000 0.306 165 G C -1.701 173.219 174.900 0.033 0.000 1.280 165 G CA -0.290 44.935 45.100 0.208 0.000 0.837 165 G HN 0.802 nan 8.290 nan 0.000 0.482 166 A N 0.310 123.170 122.820 0.067 0.000 2.807 166 A HA 0.700 5.015 4.320 -0.008 0.000 0.307 166 A C 0.298 177.818 177.584 -0.108 0.000 1.532 166 A CA 0.677 52.736 52.037 0.037 0.000 1.215 166 A CB -0.459 18.617 19.000 0.127 0.000 1.127 166 A HN 1.523 nan 8.150 nan 0.000 0.543 167 T N 0.704 115.112 114.554 -0.242 0.000 2.889 167 T HA 0.512 4.858 4.350 -0.008 0.000 0.315 167 T C -1.564 173.034 174.700 -0.169 0.000 1.291 167 T CA -0.525 61.365 62.100 -0.350 0.000 1.028 167 T CB 1.474 69.778 68.868 -0.940 0.000 1.235 167 T HN 0.716 nan 8.240 nan 0.000 0.491 168 E N 3.519 123.648 120.200 -0.118 0.000 2.272 168 E HA 0.611 4.956 4.350 -0.008 0.000 0.269 168 E C -2.257 174.277 176.600 -0.110 0.000 0.877 168 E CA -1.962 54.407 56.400 -0.052 0.000 0.755 168 E CB 1.424 31.132 29.700 0.013 0.000 1.192 168 E HN 0.527 nan 8.360 nan 0.000 0.422 169 P HA 0.010 nan 4.420 nan 0.000 0.265 169 P C -0.755 176.448 177.300 -0.161 0.000 1.193 169 P CA 0.259 63.235 63.100 -0.207 0.000 0.765 169 P CB -0.126 31.428 31.700 -0.242 0.000 0.823 170 Y N -0.194 120.087 120.300 -0.032 0.000 2.281 170 Y HA 0.349 4.895 4.550 -0.007 0.000 0.337 170 Y C 0.552 176.460 175.900 0.014 0.000 1.304 170 Y CA -0.985 57.112 58.100 -0.005 0.000 1.465 170 Y CB 0.186 38.663 38.460 0.027 0.000 1.350 170 Y HN 0.435 nan 8.280 nan 0.000 0.575 171 H N 1.031 120.225 119.070 0.206 0.000 2.597 171 H HA 0.473 5.024 4.556 -0.008 0.000 0.303 171 H C -1.432 173.964 175.328 0.114 0.000 1.057 171 H CA -0.923 55.185 56.048 0.100 0.000 1.261 171 H CB 0.500 30.317 29.762 0.091 0.000 1.397 171 H HN 0.664 nan 8.280 nan 0.000 0.461 172 V N 7.512 127.260 119.914 -0.277 0.000 2.432 172 V HA 0.298 4.414 4.120 -0.008 0.000 0.275 172 V C 0.022 175.844 176.094 -0.454 0.000 1.043 172 V CA -0.364 61.709 62.300 -0.378 0.000 0.925 172 V CB 0.916 32.354 31.823 -0.641 0.000 0.985 172 V HN 0.699 nan 8.190 nan 0.000 0.466 173 V N 4.160 123.864 119.914 -0.350 0.000 3.046 173 V HA 0.951 5.067 4.120 -0.008 0.000 0.316 173 V C -0.319 175.601 176.094 -0.290 0.000 1.104 173 V CA -0.786 61.296 62.300 -0.363 0.000 1.006 173 V CB 1.958 33.540 31.823 -0.402 0.000 1.058 173 V HN 0.721 nan 8.190 nan 0.000 0.440 174 V N -0.990 118.748 119.914 -0.294 0.000 3.001 174 V HA 0.750 4.865 4.120 -0.008 0.000 0.314 174 V C -1.066 174.849 176.094 -0.299 0.000 1.099 174 V CA -0.767 61.424 62.300 -0.182 0.000 0.989 174 V CB 1.891 33.711 31.823 -0.004 0.000 1.040 174 V HN 0.766 nan 8.190 nan 0.000 0.434 175 F N 1.556 121.620 119.950 0.190 0.000 2.375 175 F HA 0.613 5.136 4.527 -0.006 0.000 0.361 175 F C 0.278 176.239 175.800 0.267 0.000 1.117 175 F CA -0.486 57.611 58.000 0.162 0.000 1.037 175 F CB 1.613 40.563 39.000 -0.084 0.000 1.192 175 F HN 0.570 nan 8.300 nan 0.000 0.452 176 K N 4.080 124.774 120.400 0.490 0.000 2.240 176 K HA 0.295 4.611 4.320 -0.008 0.000 0.271 176 K C -0.180 176.718 176.600 0.497 0.000 1.018 176 K CA -0.837 55.716 56.287 0.444 0.000 0.874 176 K CB 0.914 33.634 32.500 0.368 0.000 1.098 176 K HN 0.547 nan 8.250 nan 0.000 0.458 177 K N 2.646 123.285 120.400 0.399 0.000 2.491 177 K HA -0.024 4.291 4.320 -0.008 0.000 0.279 177 K C -0.851 175.793 176.600 0.075 0.000 1.026 177 K CA 0.167 56.519 56.287 0.109 0.000 1.070 177 K CB 0.459 33.025 32.500 0.111 0.000 0.887 177 K HN 0.631 nan 8.250 nan 0.000 0.481 178 A N 6.630 129.351 122.820 -0.164 0.000 2.276 178 A HA 0.376 4.691 4.320 -0.008 0.000 0.300 178 A C -2.345 175.215 177.584 -0.040 0.000 1.235 178 A CA -1.771 50.182 52.037 -0.140 0.000 0.867 178 A CB 0.335 19.006 19.000 -0.548 0.000 1.137 178 A HN 0.593 nan 8.150 nan 0.000 0.527 179 P HA 0.182 nan 4.420 nan 0.000 0.264 179 P C -2.518 174.792 177.300 0.016 0.000 1.193 179 P CA -0.407 62.730 63.100 0.062 0.000 0.763 179 P CB 0.129 31.888 31.700 0.099 0.000 0.810 180 P HA 0.286 nan 4.420 nan 0.000 0.293 180 P C -1.723 175.574 177.300 -0.004 0.000 1.313 180 P CA 0.102 63.187 63.100 -0.025 0.000 0.787 180 P CB 1.507 33.187 31.700 -0.034 0.000 0.910 181 A N 0.000 122.819 122.820 -0.002 0.000 2.254 181 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 181 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 181 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486