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 2c4x_1_A DATA FIRST_RESID 2 DATA SEQUENCE PENQAPKAIF TFSPEDPVTD ENVVFNASNS IDEDGTIAYY VWDFGDGYEG DATA SEQUENCE TSTTPTITYK YKNPGTYKVK LIVTDNQGAS SSFTATIKVT SATGDNSKFN DATA SEQUENCE FEDGTLGGFT TSGTNATGVV VNTTEKAFKG ERGLKWTVTS EGEGTAELKL DATA SEQUENCE DGGTIVVPGT TXTFRIWIPS GAPIAAIQPY IXPHTPDWSE VLWNSTWKGY DATA SEQUENCE TXVKTDDWNE ITLTLPEDVD PTWPQQXGIQ VQTIDEGEFT IYVDAIDWLE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.294 177.300 -0.010 0.000 1.155 2 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 2 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 3 E N 1.769 121.963 120.200 -0.010 0.000 2.558 3 E HA -0.035 4.313 4.350 -0.003 0.000 0.255 3 E C 0.447 177.037 176.600 -0.015 0.000 0.968 3 E CA 0.291 56.684 56.400 -0.012 0.000 0.939 3 E CB 0.578 30.271 29.700 -0.011 0.000 0.921 3 E HN 0.266 nan 8.360 nan 0.000 0.477 4 N N 3.499 122.188 118.700 -0.019 0.000 2.447 4 N HA -0.109 4.630 4.740 -0.003 0.000 0.263 4 N C -0.663 174.831 175.510 -0.026 0.000 1.226 4 N CA 0.486 53.521 53.050 -0.024 0.000 0.906 4 N CB 0.489 38.959 38.487 -0.029 0.000 1.060 4 N HN 0.250 nan 8.380 nan 0.000 0.468 5 Q N 1.687 121.470 119.800 -0.027 0.000 2.286 5 Q HA 0.414 4.752 4.340 -0.003 0.000 0.257 5 Q C -0.169 175.807 176.000 -0.039 0.000 0.941 5 Q CA -0.647 55.139 55.803 -0.028 0.000 0.912 5 Q CB 0.968 29.692 28.738 -0.024 0.000 1.192 5 Q HN 0.717 nan 8.270 nan 0.000 0.410 6 A N 4.849 127.645 122.820 -0.039 0.000 2.462 6 A HA 0.350 4.668 4.320 -0.003 0.000 0.243 6 A C -2.037 175.514 177.584 -0.056 0.000 1.076 6 A CA -1.085 50.921 52.037 -0.052 0.000 0.773 6 A CB -0.242 18.732 19.000 -0.045 0.000 1.010 6 A HN 0.482 nan 8.150 nan 0.000 0.493 7 P HA 0.201 nan 4.420 nan 0.000 0.273 7 P C -0.869 176.396 177.300 -0.059 0.000 1.250 7 P CA -0.192 62.859 63.100 -0.081 0.000 0.793 7 P CB 0.523 32.144 31.700 -0.132 0.000 1.011 8 K N 0.375 120.747 120.400 -0.046 0.000 2.213 8 K HA 0.609 4.928 4.320 -0.003 0.000 0.270 8 K C -0.353 176.229 176.600 -0.031 0.000 1.002 8 K CA -0.628 55.644 56.287 -0.026 0.000 0.868 8 K CB 1.531 34.020 32.500 -0.018 0.000 1.093 8 K HN 0.461 nan 8.250 nan 0.000 0.454 9 A N 4.373 127.187 122.820 -0.010 0.000 2.288 9 A HA 0.713 5.031 4.320 -0.003 0.000 0.320 9 A C -0.756 176.778 177.584 -0.083 0.000 1.217 9 A CA -0.649 51.388 52.037 0.000 0.000 0.840 9 A CB 0.355 19.382 19.000 0.044 0.000 1.179 9 A HN 0.855 nan 8.150 nan 0.000 0.504 10 I N 2.177 122.628 120.570 -0.197 0.000 2.828 10 I HA 0.713 4.881 4.170 -0.003 0.000 0.295 10 I C -1.829 174.143 176.117 -0.241 0.000 1.459 10 I CA -0.908 59.948 61.300 -0.740 0.000 1.015 10 I CB 1.918 39.532 38.000 -0.643 0.000 1.345 10 I HN 0.822 nan 8.210 nan 0.000 0.449 11 F N 3.163 122.864 119.950 -0.416 0.000 2.645 11 F HA 0.859 5.384 4.527 -0.003 0.000 0.310 11 F C -0.904 174.991 175.800 0.159 0.000 1.102 11 F CA -0.422 57.637 58.000 0.098 0.000 0.952 11 F CB 1.423 40.729 39.000 0.511 0.000 1.326 11 F HN 0.470 nan 8.300 nan 0.000 0.456 12 T N -0.356 114.427 114.554 0.380 0.000 2.926 12 T HA 0.877 5.226 4.350 -0.003 0.000 0.289 12 T C -1.091 173.871 174.700 0.437 0.000 1.054 12 T CA -0.701 61.517 62.100 0.197 0.000 1.015 12 T CB 2.161 71.031 68.868 0.003 0.000 1.167 12 T HN 1.124 nan 8.240 nan 0.000 0.526 13 F N -1.771 118.315 119.950 0.226 0.000 2.626 13 F HA 0.877 5.403 4.527 -0.003 0.000 0.311 13 F C -0.666 175.105 175.800 -0.049 0.000 1.088 13 F CA -1.221 56.779 58.000 -0.000 0.000 0.949 13 F CB 1.711 40.558 39.000 -0.255 0.000 1.322 13 F HN 0.764 nan 8.300 nan 0.000 0.461 14 S N 2.153 117.929 115.700 0.126 0.000 2.546 14 S HA 0.693 5.161 4.470 -0.003 0.000 0.272 14 S C -3.082 171.546 174.600 0.046 0.000 1.140 14 S CA -1.349 56.896 58.200 0.075 0.000 0.920 14 S CB 1.970 65.179 63.200 0.016 0.000 1.083 14 S HN 0.615 nan 8.310 nan 0.000 0.476 15 P HA 0.300 nan 4.420 nan 0.000 0.274 15 P C 0.393 177.821 177.300 0.215 0.000 1.246 15 P CA -0.189 62.968 63.100 0.095 0.000 0.795 15 P CB 0.635 32.372 31.700 0.061 0.000 1.006 16 E N 0.600 120.899 120.200 0.165 0.000 2.153 16 E HA -0.129 4.219 4.350 -0.003 0.000 0.194 16 E C 0.293 177.071 176.600 0.296 0.000 0.988 16 E CA 1.434 57.977 56.400 0.239 0.000 0.811 16 E CB -0.180 29.570 29.700 0.083 0.000 0.746 16 E HN 0.591 nan 8.360 nan 0.000 0.466 17 D N 0.268 120.770 120.400 0.170 0.000 2.607 17 D HA 0.168 4.806 4.640 -0.003 0.000 0.318 17 D C -2.448 173.901 176.300 0.081 0.000 1.212 17 D CA -1.867 52.206 54.000 0.121 0.000 0.861 17 D CB 0.564 41.416 40.800 0.087 0.000 1.064 17 D HN -0.086 nan 8.370 nan 0.000 0.500 18 P HA 0.160 nan 4.420 nan 0.000 0.274 18 P C 0.408 177.730 177.300 0.038 0.000 1.237 18 P CA -0.451 62.680 63.100 0.052 0.000 0.793 18 P CB 1.562 33.296 31.700 0.057 0.000 0.977 19 V N -1.817 118.111 119.914 0.023 0.000 3.211 19 V HA 0.581 4.699 4.120 -0.003 0.000 0.319 19 V C 0.406 176.516 176.094 0.028 0.000 1.096 19 V CA -0.759 61.550 62.300 0.015 0.000 1.029 19 V CB 0.438 32.255 31.823 -0.010 0.000 1.137 19 V HN 0.716 nan 8.190 nan 0.000 0.453 20 T N -0.451 114.118 114.554 0.026 0.000 2.928 20 T HA 0.177 4.526 4.350 -0.003 0.000 0.305 20 T C 0.297 174.994 174.700 -0.005 0.000 1.035 20 T CA 0.686 62.805 62.100 0.031 0.000 1.145 20 T CB 0.092 68.976 68.868 0.027 0.000 0.963 20 T HN 1.075 nan 8.240 nan 0.000 0.545 21 D N -0.711 119.673 120.400 -0.026 0.000 3.079 21 D HA -0.159 4.480 4.640 -0.003 0.000 0.214 21 D C 0.127 176.384 176.300 -0.072 0.000 1.145 21 D CA 1.406 55.363 54.000 -0.072 0.000 0.958 21 D CB -0.836 39.926 40.800 -0.063 0.000 1.117 21 D HN 0.964 nan 8.370 nan 0.000 0.416 22 E N 0.651 120.823 120.200 -0.047 0.000 2.249 22 E HA 0.194 4.542 4.350 -0.003 0.000 0.280 22 E C 0.084 176.646 176.600 -0.063 0.000 1.016 22 E CA -0.567 55.806 56.400 -0.045 0.000 0.830 22 E CB 0.708 30.397 29.700 -0.018 0.000 1.081 22 E HN 0.008 nan 8.360 nan 0.000 0.395 23 N N 2.705 121.359 118.700 -0.076 0.000 2.483 23 N HA 0.040 4.778 4.740 -0.003 0.000 0.264 23 N C -0.933 174.534 175.510 -0.072 0.000 1.197 23 N CA 0.162 53.157 53.050 -0.092 0.000 0.927 23 N CB 1.195 39.630 38.487 -0.086 0.000 1.065 23 N HN 0.197 nan 8.380 nan 0.000 0.461 24 V N 3.180 123.040 119.914 -0.089 0.000 2.398 24 V HA 0.236 4.354 4.120 -0.003 0.000 0.286 24 V C 0.303 176.269 176.094 -0.213 0.000 1.026 24 V CA -0.799 61.401 62.300 -0.167 0.000 0.868 24 V CB 1.871 33.540 31.823 -0.256 0.000 0.982 24 V HN 0.273 nan 8.190 nan 0.000 0.443 25 V N 5.753 125.552 119.914 -0.191 0.000 2.364 25 V HA 0.418 4.536 4.120 -0.003 0.000 0.272 25 V C -0.363 175.628 176.094 -0.171 0.000 1.036 25 V CA -0.307 61.921 62.300 -0.121 0.000 0.880 25 V CB 0.792 32.589 31.823 -0.043 0.000 0.991 25 V HN 0.632 nan 8.190 nan 0.000 0.460 26 F N 3.793 123.715 119.950 -0.046 0.000 2.404 26 F HA 0.445 4.970 4.527 -0.003 0.000 0.345 26 F C 0.691 176.500 175.800 0.016 0.000 1.110 26 F CA -0.220 57.759 58.000 -0.035 0.000 1.130 26 F CB 0.999 39.643 39.000 -0.594 0.000 1.129 26 F HN 0.407 nan 8.300 nan 0.000 0.500 27 N N 2.425 121.363 118.700 0.397 0.000 2.573 27 N HA 0.377 5.116 4.740 -0.003 0.000 0.262 27 N C -0.438 175.314 175.510 0.403 0.000 1.029 27 N CA -0.196 53.032 53.050 0.296 0.000 0.882 27 N CB 1.657 40.249 38.487 0.176 0.000 1.204 27 N HN 0.680 nan 8.380 nan 0.000 0.519 28 A N 2.161 125.220 122.820 0.397 0.000 2.462 28 A HA 0.081 4.399 4.320 -0.003 0.000 0.261 28 A C 1.531 179.228 177.584 0.189 0.000 1.323 28 A CA 0.116 52.362 52.037 0.349 0.000 0.913 28 A CB -0.442 18.776 19.000 0.363 0.000 1.028 28 A HN 0.642 nan 8.150 nan 0.000 0.511 29 S N -0.326 115.450 115.700 0.127 0.000 2.474 29 S HA -0.143 4.325 4.470 -0.003 0.000 0.235 29 S C 1.065 175.715 174.600 0.084 0.000 0.997 29 S CA 1.380 59.632 58.200 0.088 0.000 0.949 29 S CB -0.691 62.544 63.200 0.059 0.000 0.766 29 S HN 0.704 nan 8.310 nan 0.000 0.517 30 N N 1.131 119.872 118.700 0.068 0.000 2.398 30 N HA 0.161 4.900 4.740 -0.003 0.000 0.188 30 N C -0.380 175.146 175.510 0.027 0.000 1.122 30 N CA -0.075 52.993 53.050 0.031 0.000 0.866 30 N CB 0.169 38.653 38.487 -0.006 0.000 0.970 30 N HN 0.202 nan 8.380 nan 0.000 0.462 31 S N 1.052 116.795 115.700 0.073 0.000 2.560 31 S HA 0.231 4.699 4.470 -0.003 0.000 0.284 31 S C -0.103 174.533 174.600 0.059 0.000 1.327 31 S CA 0.029 58.270 58.200 0.069 0.000 1.055 31 S CB 0.872 64.169 63.200 0.161 0.000 0.868 31 S HN 0.211 nan 8.310 nan 0.000 0.506 32 I N 1.544 122.119 120.570 0.009 0.000 2.787 32 I HA 0.296 4.464 4.170 -0.003 0.000 0.294 32 I C -1.985 174.113 176.117 -0.033 0.000 1.365 32 I CA -0.640 60.659 61.300 -0.002 0.000 1.029 32 I CB 2.255 40.258 38.000 0.005 0.000 1.313 32 I HN 0.469 nan 8.210 nan 0.000 0.431 33 D N 5.269 125.644 120.400 -0.042 0.000 2.280 33 D HA 0.247 4.886 4.640 -0.003 0.000 0.236 33 D C 0.692 176.973 176.300 -0.031 0.000 1.082 33 D CA -0.103 53.866 54.000 -0.051 0.000 0.834 33 D CB 1.373 42.130 40.800 -0.072 0.000 1.100 33 D HN 0.402 nan 8.370 nan 0.000 0.486 34 E N 2.234 122.418 120.200 -0.027 0.000 2.208 34 E HA -0.092 4.256 4.350 -0.003 0.000 0.193 34 E C 0.453 177.043 176.600 -0.017 0.000 0.988 34 E CA 0.812 57.201 56.400 -0.018 0.000 0.828 34 E CB 0.194 29.884 29.700 -0.016 0.000 0.763 34 E HN 0.637 nan 8.360 nan 0.000 0.478 35 D N -0.827 119.560 120.400 -0.023 0.000 2.535 35 D HA 0.232 4.870 4.640 -0.003 0.000 0.229 35 D C 0.781 177.067 176.300 -0.023 0.000 1.238 35 D CA -0.021 53.967 54.000 -0.020 0.000 0.824 35 D CB 0.484 41.272 40.800 -0.020 0.000 1.045 35 D HN 0.075 nan 8.370 nan 0.000 0.500 36 G N -0.349 108.434 108.800 -0.027 0.000 2.635 36 G HA2 0.527 4.486 3.960 -0.003 0.000 0.194 36 G HA3 0.527 4.486 3.960 -0.003 0.000 0.194 36 G C -1.186 173.695 174.900 -0.032 0.000 1.198 36 G CA -0.035 45.046 45.100 -0.030 0.000 0.972 36 G HN 0.385 nan 8.290 nan 0.000 0.520 37 T N -1.622 112.906 114.554 -0.043 0.000 2.906 37 T HA 0.710 5.059 4.350 -0.003 0.000 0.295 37 T C -0.548 174.099 174.700 -0.089 0.000 1.075 37 T CA -0.593 61.481 62.100 -0.043 0.000 1.005 37 T CB 1.855 70.712 68.868 -0.020 0.000 1.136 37 T HN 0.509 nan 8.240 nan 0.000 0.498 38 I N 2.197 122.704 120.570 -0.106 0.000 2.416 38 I HA 0.409 4.577 4.170 -0.003 0.000 0.288 38 I C 1.467 177.467 176.117 -0.196 0.000 1.051 38 I CA -0.569 60.595 61.300 -0.226 0.000 1.375 38 I CB 1.269 39.074 38.000 -0.326 0.000 1.407 38 I HN 0.992 nan 8.210 nan 0.000 0.516 39 A N 7.051 129.707 122.820 -0.273 0.000 1.903 39 A HA 0.086 4.404 4.320 -0.003 0.000 0.213 39 A C 0.289 177.862 177.584 -0.017 0.000 1.185 39 A CA 1.151 53.109 52.037 -0.131 0.000 0.628 39 A CB 0.056 18.980 19.000 -0.126 0.000 0.830 39 A HN 0.756 nan 8.150 nan 0.000 0.446 40 Y N -5.184 114.991 120.300 -0.208 0.000 2.689 40 Y HA 0.677 5.226 4.550 -0.003 0.000 0.333 40 Y C -1.571 174.100 175.900 -0.382 0.000 1.208 40 Y CA -2.431 55.578 58.100 -0.153 0.000 1.055 40 Y CB 0.414 38.857 38.460 -0.027 0.000 1.304 40 Y HN -0.004 nan 8.280 nan 0.000 0.455 41 Y N 0.785 121.171 120.300 0.144 0.000 2.350 41 Y HA 0.679 5.227 4.550 -0.003 0.000 0.338 41 Y C -0.802 175.037 175.900 -0.102 0.000 0.961 41 Y CA -1.337 56.709 58.100 -0.090 0.000 1.100 41 Y CB 2.225 40.655 38.460 -0.050 0.000 1.179 41 Y HN 0.552 nan 8.280 nan 0.000 0.454 42 V N 3.094 122.908 119.914 -0.166 0.000 2.448 42 V HA 0.378 4.497 4.120 -0.003 0.000 0.295 42 V C -1.142 174.699 176.094 -0.422 0.000 1.025 42 V CA -1.184 61.033 62.300 -0.138 0.000 0.859 42 V CB 0.981 32.789 31.823 -0.024 0.000 0.988 42 V HN 0.704 nan 8.190 nan 0.000 0.431 43 W N 2.305 123.424 121.300 -0.301 0.000 2.632 43 W HA 0.585 5.243 4.660 -0.003 0.000 0.328 43 W C -0.289 175.773 176.519 -0.761 0.000 1.044 43 W CA -0.450 56.490 57.345 -0.675 0.000 1.225 43 W CB 1.355 30.142 29.460 -1.121 0.000 1.396 43 W HN 0.430 nan 8.180 nan 0.000 0.499 44 D N 2.335 122.456 120.400 -0.465 0.000 2.425 44 D HA 0.210 4.848 4.640 -0.003 0.000 0.240 44 D C -0.149 175.890 176.300 -0.435 0.000 1.080 44 D CA -0.558 53.232 54.000 -0.350 0.000 0.836 44 D CB 0.899 41.619 40.800 -0.133 0.000 1.125 44 D HN 0.219 nan 8.370 nan 0.000 0.525 45 F N 1.728 121.563 119.950 -0.190 0.000 2.811 45 F HA 0.212 4.737 4.527 -0.003 0.000 0.301 45 F C 2.250 178.092 175.800 0.069 0.000 1.151 45 F CA 0.515 58.346 58.000 -0.282 0.000 1.412 45 F CB 0.150 38.596 39.000 -0.923 0.000 1.113 45 F HN 0.674 nan 8.300 nan 0.000 0.579 46 G N 0.609 109.539 108.800 0.216 0.000 2.179 46 G HA2 -0.334 3.625 3.960 -0.003 0.000 0.260 46 G HA3 -0.334 3.625 3.960 -0.003 0.000 0.260 46 G C 0.684 175.822 174.900 0.397 0.000 0.977 46 G CA 0.672 45.950 45.100 0.296 0.000 0.641 46 G HN 0.461 nan 8.290 nan 0.000 0.533 47 D N -0.972 119.630 120.400 0.338 0.000 2.433 47 D HA 0.430 5.069 4.640 -0.003 0.000 0.211 47 D C 1.676 178.047 176.300 0.117 0.000 1.114 47 D CA 0.803 54.984 54.000 0.301 0.000 0.837 47 D CB -0.217 40.726 40.800 0.238 0.000 0.984 47 D HN 1.520 nan 8.370 nan 0.000 0.505 48 G N -0.570 108.296 108.800 0.109 0.000 2.284 48 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.201 48 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.201 48 G C -0.136 174.854 174.900 0.149 0.000 0.998 48 G CA -0.395 44.736 45.100 0.052 0.000 0.651 48 G HN 0.379 nan 8.290 nan 0.000 0.489 49 Y N 1.138 121.516 120.300 0.130 0.000 2.419 49 Y HA 0.655 5.204 4.550 -0.002 0.000 0.328 49 Y C 0.567 176.558 175.900 0.151 0.000 1.162 49 Y CA -0.811 57.376 58.100 0.144 0.000 1.174 49 Y CB 1.358 39.939 38.460 0.202 0.000 1.228 49 Y HN 0.136 nan 8.280 nan 0.000 0.473 50 E N 0.471 120.845 120.200 0.289 0.000 2.393 50 E HA 0.645 4.994 4.350 -0.003 0.000 0.273 50 E C -1.046 175.647 176.600 0.155 0.000 0.918 50 E CA -0.981 55.490 56.400 0.120 0.000 0.773 50 E CB 2.789 32.513 29.700 0.040 0.000 1.275 50 E HN 0.780 nan 8.360 nan 0.000 0.451 51 G N 0.106 108.984 108.800 0.130 0.000 2.692 51 G HA2 0.594 4.553 3.960 -0.003 0.000 0.291 51 G HA3 0.594 4.553 3.960 -0.003 0.000 0.291 51 G C -1.106 173.917 174.900 0.205 0.000 1.423 51 G CA -0.515 44.695 45.100 0.184 0.000 0.843 51 G HN 0.434 nan 8.290 nan 0.000 0.486 52 T N -2.336 112.327 114.554 0.182 0.000 2.907 52 T HA 0.821 5.169 4.350 -0.003 0.000 0.292 52 T C -0.511 174.332 174.700 0.238 0.000 1.043 52 T CA -0.726 61.498 62.100 0.207 0.000 1.003 52 T CB 2.022 70.931 68.868 0.068 0.000 1.084 52 T HN 1.241 nan 8.240 nan 0.000 0.483 53 S N -0.373 115.519 115.700 0.320 0.000 2.579 53 S HA 0.573 5.042 4.470 -0.003 0.000 0.272 53 S C 0.858 175.683 174.600 0.374 0.000 1.141 53 S CA -0.067 58.301 58.200 0.281 0.000 0.843 53 S CB 1.601 64.954 63.200 0.254 0.000 1.122 53 S HN 1.151 nan 8.310 nan 0.000 0.468 54 T N -0.429 114.295 114.554 0.283 0.000 3.107 54 T HA 0.232 4.580 4.350 -0.003 0.000 0.249 54 T C 0.765 175.679 174.700 0.356 0.000 1.096 54 T CA 0.633 62.927 62.100 0.322 0.000 1.012 54 T CB -0.597 68.389 68.868 0.197 0.000 0.977 54 T HN 0.763 nan 8.240 nan 0.000 0.527 55 T N -0.730 113.958 114.554 0.224 0.000 2.912 55 T HA 0.562 4.910 4.350 -0.003 0.000 0.288 55 T C -2.479 172.017 174.700 -0.340 0.000 1.030 55 T CA -2.016 60.114 62.100 0.050 0.000 1.020 55 T CB 2.182 71.073 68.868 0.037 0.000 1.056 55 T HN -0.225 nan 8.240 nan 0.000 0.480 56 P HA 0.118 nan 4.420 nan 0.000 0.245 56 P C 0.609 177.793 177.300 -0.193 0.000 1.212 56 P CA 0.342 62.958 63.100 -0.807 0.000 0.774 56 P CB -0.247 31.222 31.700 -0.386 0.000 0.999 57 T N -2.104 112.403 114.554 -0.078 0.000 2.940 57 T HA 0.717 5.065 4.350 -0.003 0.000 0.288 57 T C -0.556 174.127 174.700 -0.028 0.000 1.033 57 T CA -0.932 61.169 62.100 0.002 0.000 1.033 57 T CB 1.776 70.649 68.868 0.007 0.000 1.079 57 T HN -0.071 nan 8.240 nan 0.000 0.496 58 I N 0.505 121.018 120.570 -0.096 0.000 2.842 58 I HA 0.531 4.699 4.170 -0.003 0.000 0.297 58 I C -1.006 175.073 176.117 -0.064 0.000 1.380 58 I CA -0.427 60.792 61.300 -0.135 0.000 1.018 58 I CB 2.434 40.228 38.000 -0.342 0.000 1.311 58 I HN 0.911 nan 8.210 nan 0.000 0.439 59 T N 4.451 118.978 114.554 -0.046 0.000 2.888 59 T HA 0.653 5.002 4.350 -0.003 0.000 0.284 59 T C -1.754 172.915 174.700 -0.051 0.000 1.017 59 T CA -0.146 61.937 62.100 -0.029 0.000 1.022 59 T CB 1.023 69.855 68.868 -0.060 0.000 1.013 59 T HN 0.461 nan 8.240 nan 0.000 0.465 60 Y N 1.763 121.917 120.300 -0.244 0.000 2.552 60 Y HA 0.559 5.107 4.550 -0.003 0.000 0.337 60 Y C -1.286 174.391 175.900 -0.371 0.000 1.094 60 Y CA -0.972 56.847 58.100 -0.469 0.000 1.028 60 Y CB 1.663 39.598 38.460 -0.875 0.000 1.321 60 Y HN 0.603 nan 8.280 nan 0.000 0.456 61 K N 4.276 124.016 120.400 -1.100 0.000 2.397 61 K HA 0.431 4.749 4.320 -0.003 0.000 0.253 61 K C -1.979 174.094 176.600 -0.877 0.000 0.932 61 K CA -0.835 55.041 56.287 -0.686 0.000 0.795 61 K CB 2.152 34.378 32.500 -0.456 0.000 1.159 61 K HN 0.484 nan 8.250 nan 0.000 0.424 62 Y N 1.820 121.930 120.300 -0.316 0.000 2.320 62 Y HA 0.102 4.651 4.550 -0.003 0.000 0.334 62 Y C 1.453 177.257 175.900 -0.160 0.000 1.055 62 Y CA -0.338 57.614 58.100 -0.247 0.000 1.143 62 Y CB 1.602 39.916 38.460 -0.244 0.000 1.193 62 Y HN 0.620 nan 8.280 nan 0.000 0.477 63 K N 1.042 121.446 120.400 0.006 0.000 2.186 63 K HA 0.096 4.415 4.320 -0.003 0.000 0.202 63 K C -0.603 176.030 176.600 0.054 0.000 1.052 63 K CA 0.782 57.068 56.287 -0.002 0.000 0.965 63 K CB 0.162 32.640 32.500 -0.037 0.000 0.746 63 K HN 0.647 nan 8.250 nan 0.000 0.457 64 N N 1.556 120.332 118.700 0.127 0.000 2.335 64 N HA 0.342 5.081 4.740 -0.003 0.000 0.304 64 N C -2.855 172.777 175.510 0.203 0.000 1.135 64 N CA -2.400 50.733 53.050 0.138 0.000 0.817 64 N CB 1.809 40.378 38.487 0.136 0.000 1.294 64 N HN -0.008 nan 8.380 nan 0.000 0.497 65 P HA 0.323 nan 4.420 nan 0.000 0.272 65 P C -0.097 177.229 177.300 0.043 0.000 1.230 65 P CA 0.029 63.183 63.100 0.090 0.000 0.788 65 P CB 0.844 32.555 31.700 0.019 0.000 0.949 66 G N -0.381 108.389 108.800 -0.049 0.000 2.359 66 G HA2 0.261 4.220 3.960 -0.003 0.000 0.293 66 G HA3 0.261 4.220 3.960 -0.003 0.000 0.293 66 G C -1.654 172.993 174.900 -0.421 0.000 1.300 66 G CA -0.642 44.271 45.100 -0.312 0.000 0.888 66 G HN 0.482 nan 8.290 nan 0.000 0.541 67 T N 1.083 115.327 114.554 -0.516 0.000 2.772 67 T HA 0.632 4.980 4.350 -0.003 0.000 0.288 67 T C -1.212 173.198 174.700 -0.485 0.000 0.994 67 T CA 0.039 61.934 62.100 -0.342 0.000 0.951 67 T CB 0.637 69.412 68.868 -0.155 0.000 0.933 67 T HN 0.392 nan 8.240 nan 0.000 0.447 68 Y N 1.721 121.965 120.300 -0.093 0.000 2.377 68 Y HA 0.450 4.999 4.550 -0.002 0.000 0.339 68 Y C 0.658 176.581 175.900 0.039 0.000 1.011 68 Y CA -1.204 56.871 58.100 -0.041 0.000 1.093 68 Y CB 1.377 39.757 38.460 -0.134 0.000 1.201 68 Y HN 0.352 nan 8.280 nan 0.000 0.455 69 K N 2.704 123.227 120.400 0.206 0.000 2.262 69 K HA 0.480 4.798 4.320 -0.003 0.000 0.282 69 K C -1.154 175.571 176.600 0.208 0.000 1.066 69 K CA -0.524 55.870 56.287 0.180 0.000 0.901 69 K CB 1.078 33.644 32.500 0.110 0.000 1.089 69 K HN 0.339 nan 8.250 nan 0.000 0.476 70 V N 4.179 124.254 119.914 0.269 0.000 2.350 70 V HA 0.207 4.325 4.120 -0.003 0.000 0.276 70 V C -0.062 176.185 176.094 0.254 0.000 1.028 70 V CA -0.691 61.732 62.300 0.205 0.000 0.860 70 V CB 0.992 32.951 31.823 0.227 0.000 0.990 70 V HN 0.636 nan 8.190 nan 0.000 0.453 71 K N 4.804 125.241 120.400 0.063 0.000 2.235 71 K HA 0.636 4.954 4.320 -0.003 0.000 0.266 71 K C -1.241 175.301 176.600 -0.097 0.000 0.980 71 K CA -0.732 55.594 56.287 0.065 0.000 0.849 71 K CB 1.551 34.056 32.500 0.009 0.000 1.098 71 K HN 0.551 nan 8.250 nan 0.000 0.445 72 L N 6.175 127.371 121.223 -0.044 0.000 2.307 72 L HA 0.517 4.855 4.340 -0.003 0.000 0.284 72 L C -1.308 175.434 176.870 -0.213 0.000 1.023 72 L CA -0.273 54.322 54.840 -0.409 0.000 0.810 72 L CB 1.129 42.863 42.059 -0.541 0.000 1.231 72 L HN 0.628 nan 8.230 nan 0.000 0.423 73 I N 5.584 125.979 120.570 -0.291 0.000 2.378 73 I HA 0.440 4.609 4.170 -0.003 0.000 0.291 73 I C -0.793 175.171 176.117 -0.255 0.000 0.992 73 I CA -0.842 60.344 61.300 -0.190 0.000 1.154 73 I CB 1.944 39.870 38.000 -0.124 0.000 1.315 73 I HN 0.285 nan 8.210 nan 0.000 0.448 74 V N 5.114 124.879 119.914 -0.249 0.000 2.459 74 V HA 0.471 4.589 4.120 -0.003 0.000 0.295 74 V C -0.070 175.794 176.094 -0.382 0.000 1.029 74 V CA -0.269 61.806 62.300 -0.375 0.000 0.874 74 V CB 1.986 33.622 31.823 -0.312 0.000 0.985 74 V HN 0.746 nan 8.190 nan 0.000 0.438 75 T N 3.762 117.972 114.554 -0.573 0.000 2.824 75 T HA 0.449 4.797 4.350 -0.003 0.000 0.282 75 T C -0.544 173.826 174.700 -0.550 0.000 0.993 75 T CA -0.685 61.063 62.100 -0.586 0.000 0.967 75 T CB 1.464 69.797 68.868 -0.890 0.000 0.960 75 T HN 0.882 nan 8.240 nan 0.000 0.441 76 D N 1.328 121.522 120.400 -0.342 0.000 2.451 76 D HA 0.101 4.739 4.640 -0.003 0.000 0.259 76 D C 1.304 177.485 176.300 -0.198 0.000 1.201 76 D CA -0.805 53.048 54.000 -0.244 0.000 1.028 76 D CB 0.480 41.185 40.800 -0.159 0.000 1.095 76 D HN 0.414 nan 8.370 nan 0.000 0.539 77 N N -0.441 118.185 118.700 -0.123 0.000 2.443 77 N HA -0.227 4.511 4.740 -0.003 0.000 0.184 77 N C 0.722 176.201 175.510 -0.052 0.000 1.037 77 N CA 0.982 53.990 53.050 -0.071 0.000 0.896 77 N CB -0.236 38.224 38.487 -0.044 0.000 0.959 77 N HN 0.578 nan 8.380 nan 0.000 0.442 78 Q N -0.948 118.814 119.800 -0.064 0.000 2.219 78 Q HA 0.248 4.587 4.340 -0.003 0.000 0.209 78 Q C 0.345 176.316 176.000 -0.049 0.000 0.854 78 Q CA 0.186 55.962 55.803 -0.045 0.000 0.960 78 Q CB 0.694 29.408 28.738 -0.040 0.000 1.116 78 Q HN 0.557 nan 8.270 nan 0.000 0.500 79 G N 0.631 109.387 108.800 -0.075 0.000 2.157 79 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.248 79 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.248 79 G C 0.212 175.063 174.900 -0.082 0.000 0.979 79 G CA 0.068 45.127 45.100 -0.069 0.000 0.650 79 G HN 0.486 nan 8.290 nan 0.000 0.529 80 A N -0.070 122.693 122.820 -0.094 0.000 2.340 80 A HA 0.868 5.186 4.320 -0.003 0.000 0.268 80 A C 0.649 178.158 177.584 -0.125 0.000 1.100 80 A CA 0.873 52.858 52.037 -0.088 0.000 0.803 80 A CB 0.859 19.817 19.000 -0.070 0.000 1.043 80 A HN 1.990 nan 8.150 nan 0.000 0.488 81 S N 0.504 116.142 115.700 -0.103 0.000 2.595 81 S HA 0.861 5.329 4.470 -0.003 0.000 0.281 81 S C -0.539 174.011 174.600 -0.083 0.000 1.117 81 S CA -0.549 57.578 58.200 -0.122 0.000 0.873 81 S CB 1.740 64.865 63.200 -0.124 0.000 1.108 81 S HN 0.848 nan 8.310 nan 0.000 0.477 82 S N 1.035 116.685 115.700 -0.084 0.000 2.599 82 S HA 0.881 5.349 4.470 -0.003 0.000 0.287 82 S C -0.789 173.796 174.600 -0.025 0.000 1.105 82 S CA -0.795 57.381 58.200 -0.039 0.000 0.899 82 S CB 1.753 64.939 63.200 -0.023 0.000 1.100 82 S HN 1.213 nan 8.310 nan 0.000 0.482 83 S N 0.864 116.576 115.700 0.020 0.000 2.568 83 S HA 0.852 5.321 4.470 -0.003 0.000 0.293 83 S C -1.297 173.400 174.600 0.162 0.000 1.089 83 S CA -0.702 57.530 58.200 0.054 0.000 0.945 83 S CB 1.345 64.554 63.200 0.016 0.000 1.077 83 S HN 0.620 nan 8.310 nan 0.000 0.485 84 F N 1.201 121.178 119.950 0.045 0.000 2.557 84 F HA 0.613 5.139 4.527 -0.002 0.000 0.316 84 F C -0.837 175.078 175.800 0.192 0.000 1.141 84 F CA -0.043 58.007 58.000 0.085 0.000 0.922 84 F CB 2.182 41.236 39.000 0.089 0.000 1.194 84 F HN 0.722 nan 8.300 nan 0.000 0.443 85 T N 5.170 119.573 114.554 -0.251 0.000 2.824 85 T HA 0.852 5.200 4.350 -0.003 0.000 0.282 85 T C -0.771 173.802 174.700 -0.212 0.000 0.993 85 T CA -0.519 61.560 62.100 -0.035 0.000 0.967 85 T CB 1.437 70.289 68.868 -0.027 0.000 0.960 85 T HN 0.788 nan 8.240 nan 0.000 0.441 86 A N 2.297 125.209 122.820 0.154 0.000 2.527 86 A HA 0.882 5.200 4.320 -0.003 0.000 0.293 86 A C -0.283 177.498 177.584 0.329 0.000 1.117 86 A CA -0.800 51.332 52.037 0.159 0.000 0.723 86 A CB 1.563 20.672 19.000 0.181 0.000 1.313 86 A HN 0.630 nan 8.150 nan 0.000 0.411 87 T N 1.080 115.808 114.554 0.290 0.000 2.824 87 T HA 0.586 4.934 4.350 -0.003 0.000 0.280 87 T C -0.657 174.224 174.700 0.302 0.000 0.995 87 T CA 0.022 62.270 62.100 0.247 0.000 1.009 87 T CB 0.684 69.640 68.868 0.147 0.000 0.955 87 T HN 0.531 nan 8.240 nan 0.000 0.452 88 I N 2.715 123.384 120.570 0.165 0.000 2.498 88 I HA 0.510 4.678 4.170 -0.003 0.000 0.290 88 I C -0.585 175.554 176.117 0.037 0.000 1.032 88 I CA -0.893 60.419 61.300 0.019 0.000 1.073 88 I CB 1.433 39.230 38.000 -0.337 0.000 1.251 88 I HN 0.396 nan 8.210 nan 0.000 0.426 89 K N 6.940 127.377 120.400 0.061 0.000 2.213 89 K HA 0.601 4.919 4.320 -0.003 0.000 0.270 89 K C -1.706 174.911 176.600 0.028 0.000 1.002 89 K CA -0.545 55.762 56.287 0.033 0.000 0.868 89 K CB 1.520 34.049 32.500 0.049 0.000 1.093 89 K HN 0.466 nan 8.250 nan 0.000 0.454 90 V N 3.745 123.676 119.914 0.027 0.000 2.448 90 V HA 0.322 4.441 4.120 -0.003 0.000 0.295 90 V C 0.069 176.188 176.094 0.041 0.000 1.025 90 V CA -0.783 61.542 62.300 0.043 0.000 0.859 90 V CB 1.489 33.350 31.823 0.065 0.000 0.988 90 V HN 1.001 nan 8.190 nan 0.000 0.431 91 T N 0.854 115.425 114.554 0.028 0.000 2.950 91 T HA 0.528 4.876 4.350 -0.003 0.000 0.288 91 T C 0.134 174.834 174.700 0.001 0.000 1.035 91 T CA -0.634 61.471 62.100 0.008 0.000 1.028 91 T CB 1.721 70.586 68.868 -0.005 0.000 1.109 91 T HN 0.518 nan 8.240 nan 0.000 0.514 92 S N 0.088 115.779 115.700 -0.015 0.000 2.549 92 S HA 0.405 4.873 4.470 -0.003 0.000 0.283 92 S C 1.541 176.120 174.600 -0.034 0.000 1.320 92 S CA -0.165 58.023 58.200 -0.021 0.000 1.058 92 S CB -0.146 63.035 63.200 -0.032 0.000 0.882 92 S HN 0.968 nan 8.310 nan 0.000 0.498 93 A N 4.104 126.908 122.820 -0.027 0.000 1.930 93 A HA 0.149 4.468 4.320 -0.003 0.000 0.217 93 A C 1.208 178.765 177.584 -0.045 0.000 1.175 93 A CA 1.526 53.542 52.037 -0.035 0.000 0.627 93 A CB -0.633 18.350 19.000 -0.028 0.000 0.815 93 A HN 0.924 nan 8.150 nan 0.000 0.443 94 T N -5.387 109.143 114.554 -0.041 0.000 2.865 94 T HA 0.615 4.963 4.350 -0.003 0.000 0.294 94 T C 0.243 174.917 174.700 -0.043 0.000 1.119 94 T CA 0.060 62.134 62.100 -0.043 0.000 1.007 94 T CB 1.264 70.112 68.868 -0.034 0.000 1.225 94 T HN 2.062 nan 8.240 nan 0.000 0.515 95 G N 0.466 109.241 108.800 -0.042 0.000 2.828 95 G HA2 0.215 4.173 3.960 -0.003 0.000 0.463 95 G HA3 0.215 4.173 3.960 -0.003 0.000 0.463 95 G C -1.159 173.713 174.900 -0.048 0.000 1.394 95 G CA 0.037 45.113 45.100 -0.039 0.000 0.862 95 G HN 1.206 nan 8.290 nan 0.000 0.540 96 D N -0.565 119.806 120.400 -0.048 0.000 2.470 96 D HA 0.306 4.945 4.640 -0.003 0.000 0.233 96 D C 0.362 176.614 176.300 -0.080 0.000 1.372 96 D CA -0.542 53.426 54.000 -0.053 0.000 0.994 96 D CB 0.199 40.981 40.800 -0.029 0.000 1.377 96 D HN 0.407 nan 8.370 nan 0.000 0.586 97 N N 0.993 119.637 118.700 -0.092 0.000 2.276 97 N HA 0.088 4.827 4.740 -0.003 0.000 0.212 97 N C -0.023 175.378 175.510 -0.181 0.000 1.127 97 N CA -0.299 52.675 53.050 -0.127 0.000 0.834 97 N CB 0.548 38.971 38.487 -0.107 0.000 1.014 97 N HN 0.139 nan 8.380 nan 0.000 0.491 98 S N 0.977 116.570 115.700 -0.179 0.000 2.566 98 S HA 0.021 4.490 4.470 -0.003 0.000 0.280 98 S C 1.376 175.739 174.600 -0.396 0.000 1.343 98 S CA -0.275 57.778 58.200 -0.246 0.000 1.036 98 S CB 0.894 63.995 63.200 -0.165 0.000 0.866 98 S HN 0.191 nan 8.310 nan 0.000 0.526 99 K N 0.784 120.834 120.400 -0.583 0.000 2.074 99 K HA -0.078 4.241 4.320 -0.003 0.000 0.209 99 K C -0.039 176.002 176.600 -0.930 0.000 1.048 99 K CA 1.521 57.280 56.287 -0.881 0.000 0.926 99 K CB -0.211 31.341 32.500 -1.579 0.000 0.713 99 K HN 0.546 nan 8.250 nan 0.000 0.444 100 F N 1.156 120.823 119.950 -0.472 0.000 2.359 100 F HA 0.138 4.663 4.527 -0.003 0.000 0.369 100 F C 0.763 176.126 175.800 -0.728 0.000 1.084 100 F CA -0.957 56.673 58.000 -0.617 0.000 1.096 100 F CB 0.828 39.555 39.000 -0.454 0.000 1.335 100 F HN 0.081 nan 8.300 nan 0.000 0.457 101 N N 0.457 118.822 118.700 -0.558 0.000 2.273 101 N HA 0.087 4.825 4.740 -0.003 0.000 0.192 101 N C 0.336 175.814 175.510 -0.054 0.000 1.132 101 N CA -0.157 52.749 53.050 -0.239 0.000 0.887 101 N CB -0.132 38.255 38.487 -0.167 0.000 1.048 101 N HN 0.264 nan 8.380 nan 0.000 0.490 102 F N -0.135 119.858 119.950 0.072 0.000 3.006 102 F HA -0.210 4.316 4.527 -0.002 0.000 0.289 102 F C 0.803 176.634 175.800 0.051 0.000 0.772 102 F CA 0.647 58.694 58.000 0.078 0.000 1.162 102 F CB -1.909 37.139 39.000 0.081 0.000 1.382 102 F HN 0.142 nan 8.300 nan 0.000 0.406 103 E N 0.651 120.919 120.200 0.112 0.000 2.427 103 E HA -0.100 4.248 4.350 -0.003 0.000 0.196 103 E C 1.755 178.392 176.600 0.062 0.000 1.028 103 E CA 1.168 57.613 56.400 0.074 0.000 0.864 103 E CB -0.244 29.468 29.700 0.021 0.000 0.813 103 E HN 0.715 nan 8.360 nan 0.000 0.514 104 D N -0.435 120.004 120.400 0.065 0.000 2.340 104 D HA 0.033 4.672 4.640 -0.003 0.000 0.220 104 D C 1.333 177.682 176.300 0.083 0.000 1.039 104 D CA 0.692 54.726 54.000 0.057 0.000 0.866 104 D CB 0.033 40.855 40.800 0.038 0.000 0.913 104 D HN 0.136 nan 8.370 nan 0.000 0.523 105 G N -0.766 108.103 108.800 0.117 0.000 2.176 105 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.253 105 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.253 105 G C 0.449 175.428 174.900 0.132 0.000 0.979 105 G CA 0.500 45.668 45.100 0.113 0.000 0.641 105 G HN 0.505 nan 8.290 nan 0.000 0.530 106 T N 0.229 114.886 114.554 0.172 0.000 2.881 106 T HA 0.548 4.897 4.350 -0.003 0.000 0.278 106 T C 1.798 176.664 174.700 0.278 0.000 0.982 106 T CA -0.304 61.910 62.100 0.189 0.000 0.989 106 T CB 1.265 70.236 68.868 0.171 0.000 1.058 106 T HN 0.113 nan 8.240 nan 0.000 0.529 107 L N 0.893 122.267 121.223 0.253 0.000 2.554 107 L HA 0.181 4.519 4.340 -0.003 0.000 0.226 107 L C 1.966 179.166 176.870 0.550 0.000 1.137 107 L CA 0.394 55.414 54.840 0.301 0.000 0.863 107 L CB -0.670 41.510 42.059 0.201 0.000 0.985 107 L HN 1.074 nan 8.230 nan 0.000 0.451 108 G N 0.250 109.349 108.800 0.497 0.000 2.225 108 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.267 108 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.267 108 G C 0.987 176.175 174.900 0.481 0.000 1.024 108 G CA 0.418 45.853 45.100 0.559 0.000 0.784 108 G HN 0.664 nan 8.290 nan 0.000 0.507 109 G N -2.249 106.733 108.800 0.302 0.000 2.199 109 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.254 109 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.254 109 G C 0.416 175.337 174.900 0.034 0.000 0.982 109 G CA 0.338 45.518 45.100 0.133 0.000 0.632 109 G HN 1.171 nan 8.290 nan 0.000 0.529 110 F N 2.437 122.427 119.950 0.068 0.000 2.529 110 F HA 0.508 5.033 4.527 -0.003 0.000 0.365 110 F C 1.395 177.178 175.800 -0.027 0.000 1.102 110 F CA 1.127 59.118 58.000 -0.014 0.000 1.271 110 F CB 1.151 40.120 39.000 -0.051 0.000 1.120 110 F HN 0.273 nan 8.300 nan 0.000 0.579 111 T N -1.369 113.240 114.554 0.091 0.000 2.864 111 T HA 0.794 5.142 4.350 -0.003 0.000 0.289 111 T C -0.383 174.325 174.700 0.012 0.000 1.082 111 T CA -0.870 61.258 62.100 0.047 0.000 1.009 111 T CB 1.723 70.610 68.868 0.032 0.000 1.234 111 T HN 0.589 nan 8.240 nan 0.000 0.526 112 T N -1.211 113.356 114.554 0.022 0.000 2.908 112 T HA 0.844 5.192 4.350 -0.003 0.000 0.290 112 T C -0.364 174.379 174.700 0.072 0.000 1.034 112 T CA -0.606 61.517 62.100 0.038 0.000 1.010 112 T CB 1.466 70.392 68.868 0.096 0.000 1.068 112 T HN 1.369 nan 8.240 nan 0.000 0.481 113 S N -0.383 115.381 115.700 0.108 0.000 2.625 113 S HA 0.981 5.449 4.470 -0.003 0.000 0.271 113 S C -0.384 174.290 174.600 0.125 0.000 1.161 113 S CA -0.536 57.719 58.200 0.091 0.000 0.820 113 S CB 1.502 64.737 63.200 0.059 0.000 1.137 113 S HN 1.842 nan 8.310 nan 0.000 0.470 114 G N -0.659 108.189 108.800 0.081 0.000 2.387 114 G HA2 0.533 4.491 3.960 -0.003 0.000 0.294 114 G HA3 0.533 4.491 3.960 -0.003 0.000 0.294 114 G C -1.580 173.343 174.900 0.038 0.000 1.509 114 G CA -0.029 45.120 45.100 0.081 0.000 0.806 114 G HN 0.999 nan 8.290 nan 0.000 0.546 115 T N -0.666 113.906 114.554 0.030 0.000 2.879 115 T HA 0.525 4.874 4.350 -0.003 0.000 0.290 115 T C 0.683 175.389 174.700 0.010 0.000 0.993 115 T CA 0.356 62.461 62.100 0.008 0.000 0.975 115 T CB 0.536 69.399 68.868 -0.008 0.000 0.981 115 T HN 1.051 nan 8.240 nan 0.000 0.439 116 N N 1.317 120.019 118.700 0.003 0.000 2.713 116 N HA -0.221 4.518 4.740 -0.003 0.000 0.251 116 N C -0.395 175.119 175.510 0.006 0.000 1.117 116 N CA 0.707 53.759 53.050 0.002 0.000 0.770 116 N CB -0.631 37.858 38.487 0.002 0.000 1.137 116 N HN 0.903 nan 8.380 nan 0.000 0.566 117 A N -0.708 122.118 122.820 0.009 0.000 2.589 117 A HA 0.669 4.988 4.320 -0.003 0.000 0.296 117 A C -0.643 176.942 177.584 0.003 0.000 1.062 117 A CA -0.337 51.700 52.037 0.000 0.000 0.686 117 A CB 1.863 20.872 19.000 0.016 0.000 1.282 117 A HN 0.032 nan 8.150 nan 0.000 0.404 118 T N 0.868 115.407 114.554 -0.025 0.000 2.848 118 T HA 0.702 5.050 4.350 -0.003 0.000 0.285 118 T C 0.126 174.813 174.700 -0.022 0.000 0.995 118 T CA -0.028 62.068 62.100 -0.006 0.000 0.970 118 T CB 1.815 70.674 68.868 -0.015 0.000 0.976 118 T HN 1.302 nan 8.240 nan 0.000 0.441 119 G N 0.712 109.556 108.800 0.074 0.000 2.420 119 G HA2 0.673 4.631 3.960 -0.003 0.000 0.331 119 G HA3 0.673 4.631 3.960 -0.003 0.000 0.331 119 G C -1.365 173.623 174.900 0.147 0.000 1.168 119 G CA -0.597 44.597 45.100 0.157 0.000 0.936 119 G HN 0.689 nan 8.290 nan 0.000 0.479 120 V N 1.654 121.651 119.914 0.137 0.000 2.735 120 V HA 0.784 4.903 4.120 -0.003 0.000 0.310 120 V C -0.948 175.245 176.094 0.165 0.000 1.061 120 V CA -0.776 61.587 62.300 0.105 0.000 0.913 120 V CB 1.999 33.840 31.823 0.029 0.000 1.005 120 V HN 0.718 nan 8.190 nan 0.000 0.428 121 V N 7.077 127.047 119.914 0.094 0.000 2.588 121 V HA 0.846 4.964 4.120 -0.003 0.000 0.304 121 V C -0.799 175.299 176.094 0.008 0.000 1.042 121 V CA 0.116 62.444 62.300 0.047 0.000 0.877 121 V CB 2.112 33.909 31.823 -0.043 0.000 0.996 121 V HN 1.193 nan 8.190 nan 0.000 0.425 122 V N 3.604 123.510 119.914 -0.015 0.000 2.962 122 V HA 0.678 4.796 4.120 -0.003 0.000 0.313 122 V C -0.375 175.700 176.094 -0.032 0.000 1.099 122 V CA -1.000 61.295 62.300 -0.009 0.000 0.971 122 V CB 2.074 33.899 31.823 0.005 0.000 1.028 122 V HN 0.861 nan 8.190 nan 0.000 0.430 123 N N 1.840 120.538 118.700 -0.004 0.000 2.470 123 N HA 0.302 5.040 4.740 -0.003 0.000 0.268 123 N C -0.571 174.962 175.510 0.038 0.000 1.136 123 N CA 0.402 53.456 53.050 0.008 0.000 0.961 123 N CB 1.354 39.881 38.487 0.065 0.000 1.067 123 N HN 1.050 nan 8.380 nan 0.000 0.468 124 T N 0.647 115.234 114.554 0.055 0.000 2.907 124 T HA 0.362 4.710 4.350 -0.003 0.000 0.292 124 T C 0.947 175.700 174.700 0.088 0.000 1.043 124 T CA -0.506 61.644 62.100 0.083 0.000 1.003 124 T CB 0.887 69.837 68.868 0.137 0.000 1.084 124 T HN 0.566 nan 8.240 nan 0.000 0.483 125 T N -0.022 114.571 114.554 0.065 0.000 3.054 125 T HA 0.301 4.649 4.350 -0.003 0.000 0.255 125 T C 1.199 175.911 174.700 0.019 0.000 1.035 125 T CA -0.022 62.105 62.100 0.046 0.000 0.941 125 T CB -0.005 68.882 68.868 0.031 0.000 1.026 125 T HN 0.677 nan 8.240 nan 0.000 0.533 126 E N 1.476 121.688 120.200 0.020 0.000 2.077 126 E HA 0.044 4.393 4.350 -0.003 0.000 0.193 126 E C 0.257 176.745 176.600 -0.188 0.000 0.989 126 E CA 0.789 57.158 56.400 -0.053 0.000 0.800 126 E CB 0.147 29.847 29.700 0.000 0.000 0.746 126 E HN 0.487 nan 8.360 nan 0.000 0.452 127 K N -0.669 119.594 120.400 -0.228 0.000 2.501 127 K HA 0.654 4.972 4.320 -0.003 0.000 0.252 127 K C -1.462 175.207 176.600 0.116 0.000 0.934 127 K CA -0.546 55.582 56.287 -0.265 0.000 0.797 127 K CB 2.518 34.419 32.500 -0.999 0.000 1.270 127 K HN -0.008 nan 8.250 nan 0.000 0.431 128 A N 1.611 124.580 122.820 0.248 0.000 2.539 128 A HA 0.509 4.827 4.320 -0.003 0.000 0.296 128 A C -0.712 176.882 177.584 0.017 0.000 1.073 128 A CA -0.653 51.525 52.037 0.235 0.000 0.700 128 A CB 0.708 19.768 19.000 0.099 0.000 1.296 128 A HN 0.799 nan 8.150 nan 0.000 0.405 129 F N 0.706 120.305 119.950 -0.586 0.000 2.262 129 F HA 0.359 4.884 4.527 -0.003 0.000 0.292 129 F C 0.667 176.212 175.800 -0.426 0.000 1.081 129 F CA 1.395 58.791 58.000 -1.008 0.000 1.355 129 F CB 0.196 38.419 39.000 -1.294 0.000 1.069 129 F HN 0.464 nan 8.300 nan 0.000 0.506 130 K N -0.125 120.133 120.400 -0.237 0.000 2.464 130 K HA 0.489 4.807 4.320 -0.003 0.000 0.253 130 K C -0.102 176.452 176.600 -0.077 0.000 0.933 130 K CA -0.177 55.988 56.287 -0.203 0.000 0.801 130 K CB 1.971 34.407 32.500 -0.106 0.000 1.271 130 K HN 0.310 nan 8.250 nan 0.000 0.430 131 G N 1.789 110.542 108.800 -0.079 0.000 2.593 131 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.237 131 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.237 131 G C 0.189 175.080 174.900 -0.015 0.000 1.312 131 G CA 0.092 45.172 45.100 -0.034 0.000 0.896 131 G HN 0.720 nan 8.290 nan 0.000 0.574 132 E N 0.359 120.566 120.200 0.012 0.000 2.452 132 E HA 0.195 4.544 4.350 -0.003 0.000 0.197 132 E C 1.277 177.908 176.600 0.052 0.000 1.022 132 E CA 0.342 56.755 56.400 0.021 0.000 0.890 132 E CB 0.403 30.113 29.700 0.017 0.000 0.918 132 E HN 0.433 nan 8.360 nan 0.000 0.496 133 R N -0.635 119.916 120.500 0.085 0.000 2.837 133 R HA 0.692 5.030 4.340 -0.003 0.000 0.271 133 R C -0.289 176.127 176.300 0.194 0.000 0.993 133 R CA -0.651 55.526 56.100 0.128 0.000 0.931 133 R CB 2.218 32.600 30.300 0.136 0.000 1.206 133 R HN 0.057 nan 8.270 nan 0.000 0.474 134 G N 0.560 109.469 108.800 0.181 0.000 2.650 134 G HA2 0.434 4.393 3.960 -0.003 0.000 0.310 134 G HA3 0.434 4.393 3.960 -0.003 0.000 0.310 134 G C -1.670 173.159 174.900 -0.118 0.000 1.270 134 G CA -0.810 44.375 45.100 0.143 0.000 0.810 134 G HN 0.251 nan 8.290 nan 0.000 0.493 135 L N 0.454 121.484 121.223 -0.321 0.000 2.334 135 L HA 0.609 4.947 4.340 -0.003 0.000 0.275 135 L C 0.025 176.862 176.870 -0.056 0.000 1.036 135 L CA -0.777 53.862 54.840 -0.335 0.000 0.807 135 L CB 1.939 43.615 42.059 -0.640 0.000 1.231 135 L HN 0.464 nan 8.230 nan 0.000 0.438 136 K N 2.250 122.600 120.400 -0.084 0.000 2.450 136 K HA 0.240 4.558 4.320 -0.003 0.000 0.257 136 K C -1.782 174.758 176.600 -0.100 0.000 0.953 136 K CA -0.571 55.592 56.287 -0.207 0.000 0.844 136 K CB 1.346 33.758 32.500 -0.146 0.000 1.103 136 K HN 0.494 nan 8.250 nan 0.000 0.429 137 W N 4.960 126.053 121.300 -0.345 0.000 2.336 137 W HA 0.349 5.007 4.660 -0.002 0.000 0.315 137 W C -1.252 175.108 176.519 -0.265 0.000 1.016 137 W CA -0.569 56.637 57.345 -0.232 0.000 1.318 137 W CB 1.125 30.492 29.460 -0.154 0.000 1.247 137 W HN 0.386 nan 8.180 nan 0.000 0.414 138 T N 5.629 120.076 114.554 -0.178 0.000 2.758 138 T HA 0.492 4.840 4.350 -0.003 0.000 0.285 138 T C -0.630 173.763 174.700 -0.512 0.000 0.981 138 T CA -0.427 61.445 62.100 -0.380 0.000 0.965 138 T CB 1.241 69.975 68.868 -0.224 0.000 0.927 138 T HN 0.120 nan 8.240 nan 0.000 0.448 139 V N 3.890 123.257 119.914 -0.912 0.000 2.417 139 V HA 0.461 4.579 4.120 -0.003 0.000 0.291 139 V C 0.230 175.872 176.094 -0.753 0.000 1.024 139 V CA -0.785 60.955 62.300 -0.933 0.000 0.861 139 V CB 1.861 32.827 31.823 -1.428 0.000 0.985 139 V HN 0.942 nan 8.190 nan 0.000 0.436 140 T N 3.375 117.703 114.554 -0.378 0.000 2.821 140 T HA 0.380 4.728 4.350 -0.003 0.000 0.307 140 T C 0.138 174.764 174.700 -0.123 0.000 1.034 140 T CA -0.405 61.568 62.100 -0.213 0.000 0.953 140 T CB 0.836 69.626 68.868 -0.130 0.000 0.968 140 T HN 0.831 nan 8.240 nan 0.000 0.462 141 S N 2.525 118.192 115.700 -0.054 0.000 2.578 141 S HA 0.432 4.901 4.470 -0.003 0.000 0.283 141 S C 0.501 175.105 174.600 0.007 0.000 1.195 141 S CA -0.845 57.360 58.200 0.008 0.000 1.050 141 S CB 1.537 64.789 63.200 0.087 0.000 1.012 141 S HN 0.490 nan 8.310 nan 0.000 0.511 142 E N 1.182 121.384 120.200 0.003 0.000 2.498 142 E HA 0.328 4.676 4.350 -0.003 0.000 0.203 142 E C 0.918 177.520 176.600 0.002 0.000 1.013 142 E CA 0.417 56.817 56.400 -0.001 0.000 0.927 142 E CB 0.722 30.419 29.700 -0.005 0.000 1.012 142 E HN 0.943 nan 8.360 nan 0.000 0.482 143 G N 1.010 109.814 108.800 0.006 0.000 2.403 143 G HA2 -0.069 3.889 3.960 -0.003 0.000 0.223 143 G HA3 -0.069 3.889 3.960 -0.003 0.000 0.223 143 G C -1.404 173.497 174.900 0.003 0.000 1.287 143 G CA -1.005 44.096 45.100 0.002 0.000 0.982 143 G HN 0.030 nan 8.290 nan 0.000 0.471 144 E N 0.796 120.996 120.200 -0.001 0.000 2.292 144 E HA 0.452 4.800 4.350 -0.003 0.000 0.265 144 E C 0.525 177.127 176.600 0.004 0.000 1.093 144 E CA 0.831 57.231 56.400 0.000 0.000 0.922 144 E CB 0.766 30.465 29.700 -0.002 0.000 1.001 144 E HN 0.978 nan 8.360 nan 0.000 0.444 145 G N 2.027 110.834 108.800 0.011 0.000 2.570 145 G HA2 0.461 4.419 3.960 -0.003 0.000 0.310 145 G HA3 0.461 4.419 3.960 -0.003 0.000 0.310 145 G C -1.059 173.861 174.900 0.034 0.000 1.266 145 G CA -0.524 44.586 45.100 0.017 0.000 0.825 145 G HN 0.319 nan 8.290 nan 0.000 0.483 146 T N -0.303 114.279 114.554 0.047 0.000 2.933 146 T HA 0.766 5.115 4.350 -0.003 0.000 0.305 146 T C -0.618 174.153 174.700 0.119 0.000 1.092 146 T CA 0.146 62.293 62.100 0.079 0.000 1.008 146 T CB 1.739 70.637 68.868 0.050 0.000 1.102 146 T HN 1.535 nan 8.240 nan 0.000 0.469 147 A N 2.163 125.103 122.820 0.200 0.000 2.414 147 A HA 0.851 5.169 4.320 -0.003 0.000 0.306 147 A C -1.179 176.704 177.584 0.497 0.000 1.054 147 A CA -0.851 51.370 52.037 0.306 0.000 0.724 147 A CB 1.298 20.456 19.000 0.264 0.000 1.267 147 A HN 0.705 nan 8.150 nan 0.000 0.418 148 E N 0.184 120.647 120.200 0.439 0.000 2.238 148 E HA 0.594 4.942 4.350 -0.003 0.000 0.267 148 E C -1.350 175.256 176.600 0.010 0.000 0.887 148 E CA -0.564 56.034 56.400 0.331 0.000 0.769 148 E CB 2.521 32.396 29.700 0.291 0.000 1.187 148 E HN 0.473 nan 8.360 nan 0.000 0.416 149 L N 3.099 124.053 121.223 -0.448 0.000 2.319 149 L HA 0.507 4.846 4.340 -0.003 0.000 0.281 149 L C -1.209 175.596 176.870 -0.108 0.000 1.005 149 L CA -0.227 54.227 54.840 -0.643 0.000 0.828 149 L CB 0.312 41.482 42.059 -1.482 0.000 1.227 149 L HN 0.569 nan 8.230 nan 0.000 0.415 150 K N 4.763 125.191 120.400 0.047 0.000 2.508 150 K HA 0.597 4.916 4.320 -0.003 0.000 0.260 150 K C -1.992 174.458 176.600 -0.252 0.000 0.949 150 K CA -0.948 55.343 56.287 0.008 0.000 0.834 150 K CB 2.184 34.756 32.500 0.120 0.000 1.365 150 K HN 0.557 nan 8.250 nan 0.000 0.437 151 L N 2.620 123.559 121.223 -0.473 0.000 2.343 151 L HA 0.382 4.721 4.340 -0.003 0.000 0.278 151 L C -1.338 175.407 176.870 -0.209 0.000 0.996 151 L CA -0.583 53.894 54.840 -0.606 0.000 0.831 151 L CB 1.628 43.035 42.059 -1.086 0.000 1.232 151 L HN 0.823 nan 8.230 nan 0.000 0.413 152 D N 4.338 124.691 120.400 -0.079 0.000 2.274 152 D HA 0.501 5.139 4.640 -0.003 0.000 0.239 152 D C 0.456 176.767 176.300 0.017 0.000 1.104 152 D CA 0.250 54.277 54.000 0.046 0.000 0.840 152 D CB 2.003 42.880 40.800 0.128 0.000 1.100 152 D HN 0.837 nan 8.370 nan 0.000 0.477 153 G N 1.766 110.583 108.800 0.029 0.000 2.743 153 G HA2 0.084 4.042 3.960 -0.003 0.000 0.192 153 G HA3 0.084 4.042 3.960 -0.003 0.000 0.192 153 G C 0.273 175.201 174.900 0.045 0.000 1.077 153 G CA -0.366 44.772 45.100 0.063 0.000 0.956 153 G HN 0.676 nan 8.290 nan 0.000 0.556 154 G N -0.454 108.357 108.800 0.018 0.000 3.271 154 G HA2 0.761 4.720 3.960 -0.003 0.000 0.174 154 G HA3 0.761 4.720 3.960 -0.003 0.000 0.174 154 G C 0.606 175.494 174.900 -0.020 0.000 1.385 154 G CA 0.601 45.699 45.100 -0.004 0.000 0.979 154 G HN 1.454 nan 8.290 nan 0.000 0.610 155 T N 0.023 114.572 114.554 -0.010 0.000 2.762 155 T HA 0.455 4.803 4.350 -0.003 0.000 0.303 155 T C 1.150 175.845 174.700 -0.008 0.000 0.977 155 T CA -0.529 61.558 62.100 -0.021 0.000 0.961 155 T CB 0.280 69.136 68.868 -0.019 0.000 0.944 155 T HN 0.244 nan 8.240 nan 0.000 0.481 156 I N 4.041 124.588 120.570 -0.038 0.000 2.385 156 I HA 0.135 4.304 4.170 -0.003 0.000 0.244 156 I C 0.786 176.808 176.117 -0.159 0.000 1.089 156 I CA 0.292 61.573 61.300 -0.032 0.000 1.410 156 I CB 0.094 38.059 38.000 -0.058 0.000 1.117 156 I HN 0.590 nan 8.210 nan 0.000 0.429 157 V N -0.843 118.901 119.914 -0.283 0.000 2.962 157 V HA 0.595 4.713 4.120 -0.003 0.000 0.313 157 V C -0.150 175.817 176.094 -0.212 0.000 1.099 157 V CA -1.139 60.927 62.300 -0.391 0.000 0.971 157 V CB 1.612 33.004 31.823 -0.719 0.000 1.028 157 V HN 0.025 nan 8.190 nan 0.000 0.430 158 V N -0.054 119.765 119.914 -0.157 0.000 2.775 158 V HA 0.550 4.668 4.120 -0.003 0.000 0.299 158 V C -2.248 173.773 176.094 -0.121 0.000 1.062 158 V CA -1.741 60.495 62.300 -0.106 0.000 1.063 158 V CB 0.184 31.971 31.823 -0.059 0.000 0.994 158 V HN 0.873 nan 8.190 nan 0.000 0.483 159 P HA 0.283 nan 4.420 nan 0.000 0.264 159 P C 0.981 178.231 177.300 -0.083 0.000 1.183 159 P CA 1.799 64.835 63.100 -0.106 0.000 0.763 159 P CB 0.632 32.264 31.700 -0.114 0.000 0.807 160 G N 1.322 110.077 108.800 -0.075 0.000 2.213 160 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.226 160 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.226 160 G C 0.232 175.107 174.900 -0.043 0.000 0.992 160 G CA -0.095 44.975 45.100 -0.050 0.000 0.632 160 G HN 0.593 nan 8.290 nan 0.000 0.511 161 T N 2.552 117.063 114.554 -0.072 0.000 2.851 161 T HA 0.537 4.885 4.350 -0.003 0.000 0.298 161 T C 0.693 175.367 174.700 -0.043 0.000 0.977 161 T CA 0.873 62.931 62.100 -0.070 0.000 1.126 161 T CB 1.535 70.290 68.868 -0.188 0.000 0.916 161 T HN 0.266 nan 8.240 nan 0.000 0.529 165 F N 1.924 121.910 119.950 0.061 0.000 2.450 165 F HA 0.776 5.301 4.527 -0.003 0.000 0.332 165 F C 0.669 176.462 175.800 -0.011 0.000 1.093 165 F CA -1.014 57.021 58.000 0.059 0.000 1.003 165 F CB 1.389 40.439 39.000 0.082 0.000 1.151 165 F HN 0.213 nan 8.300 nan 0.000 0.474 166 R N 2.957 123.539 120.500 0.137 0.000 2.393 166 R HA 0.681 5.020 4.340 -0.003 0.000 0.315 166 R C -1.428 175.157 176.300 0.474 0.000 0.952 166 R CA -0.320 55.812 56.100 0.054 0.000 0.842 166 R CB 1.197 31.119 30.300 -0.629 0.000 1.163 166 R HN 0.555 nan 8.270 nan 0.000 0.450 167 I N 1.674 122.564 120.570 0.533 0.000 2.478 167 I HA 0.283 4.451 4.170 -0.003 0.000 0.287 167 I C -0.951 175.361 176.117 0.324 0.000 1.042 167 I CA -0.743 60.839 61.300 0.470 0.000 1.067 167 I CB 1.741 39.917 38.000 0.293 0.000 1.233 167 I HN 0.530 nan 8.210 nan 0.000 0.431 168 W N 8.376 129.578 121.300 -0.164 0.000 2.387 168 W HA 0.603 5.261 4.660 -0.003 0.000 0.310 168 W C -0.878 175.571 176.519 -0.116 0.000 1.181 168 W CA -0.245 56.807 57.345 -0.488 0.000 1.333 168 W CB 0.702 29.476 29.460 -1.144 0.000 1.286 168 W HN 0.299 nan 8.180 nan 0.000 0.455 169 I N 9.899 130.277 120.570 -0.320 0.000 2.378 169 I HA 0.313 4.482 4.170 -0.003 0.000 0.291 169 I C -1.697 174.176 176.117 -0.406 0.000 0.992 169 I CA -2.319 58.878 61.300 -0.171 0.000 1.154 169 I CB 1.536 39.488 38.000 -0.080 0.000 1.315 169 I HN 0.192 nan 8.210 nan 0.000 0.448 170 P HA 0.194 nan 4.420 nan 0.000 0.279 170 P C -0.678 176.619 177.300 -0.005 0.000 1.252 170 P CA -0.469 62.587 63.100 -0.073 0.000 0.811 170 P CB 1.263 33.115 31.700 0.254 0.000 1.035 171 S N -0.783 114.904 115.700 -0.022 0.000 2.632 171 S HA 0.529 4.997 4.470 -0.003 0.000 0.271 171 S C 1.064 175.711 174.600 0.078 0.000 1.260 171 S CA 0.141 58.349 58.200 0.013 0.000 1.010 171 S CB -0.044 63.117 63.200 -0.065 0.000 0.965 171 S HN 0.922 nan 8.310 nan 0.000 0.534 172 G N -0.192 108.669 108.800 0.101 0.000 2.198 172 G HA2 0.044 4.003 3.960 -0.003 0.000 0.260 172 G HA3 0.044 4.003 3.960 -0.003 0.000 0.260 172 G C 0.224 175.141 174.900 0.028 0.000 1.025 172 G CA 0.010 45.153 45.100 0.071 0.000 0.769 172 G HN 1.476 nan 8.290 nan 0.000 0.507 173 A N 0.270 123.074 122.820 -0.026 0.000 2.304 173 A HA 0.809 5.127 4.320 -0.003 0.000 0.301 173 A C -1.049 176.247 177.584 -0.480 0.000 1.132 173 A CA -1.258 50.567 52.037 -0.352 0.000 0.819 173 A CB 0.980 19.549 19.000 -0.719 0.000 1.094 173 A HN 0.194 nan 8.150 nan 0.000 0.492 174 P HA 0.194 nan 4.420 nan 0.000 0.228 174 P C -0.629 176.396 177.300 -0.458 0.000 1.748 174 P CA 0.364 63.276 63.100 -0.314 0.000 0.909 174 P CB -0.919 30.706 31.700 -0.125 0.000 1.882 175 I N -3.554 116.584 120.570 -0.721 0.000 2.646 175 I HA 0.761 4.930 4.170 -0.003 0.000 0.299 175 I C 0.533 176.366 176.117 -0.473 0.000 1.036 175 I CA -1.135 59.755 61.300 -0.684 0.000 1.074 175 I CB 2.480 39.907 38.000 -0.956 0.000 1.258 175 I HN -0.208 nan 8.210 nan 0.000 0.430 176 A N 4.462 127.143 122.820 -0.232 0.000 1.924 176 A HA 0.824 5.143 4.320 -0.003 0.000 0.211 176 A C 1.043 178.583 177.584 -0.074 0.000 1.198 176 A CA 0.803 52.801 52.037 -0.065 0.000 0.657 176 A CB -0.168 18.848 19.000 0.026 0.000 0.852 176 A HN 1.181 nan 8.150 nan 0.000 0.454 177 A N -1.390 121.338 122.820 -0.152 0.000 2.610 177 A HA 0.700 5.018 4.320 -0.003 0.000 0.291 177 A C -1.316 176.130 177.584 -0.230 0.000 1.086 177 A CA -0.263 51.590 52.037 -0.307 0.000 0.677 177 A CB 0.684 19.444 19.000 -0.401 0.000 1.278 177 A HN 0.671 nan 8.150 nan 0.000 0.414 178 I N -0.032 120.370 120.570 -0.280 0.000 2.769 178 I HA 0.655 4.823 4.170 -0.003 0.000 0.298 178 I C -1.412 174.645 176.117 -0.099 0.000 1.128 178 I CA -0.429 60.812 61.300 -0.098 0.000 1.031 178 I CB 2.127 40.101 38.000 -0.043 0.000 1.235 178 I HN 0.878 nan 8.210 nan 0.000 0.423 179 Q N 6.206 126.042 119.800 0.059 0.000 2.331 179 Q HA 0.532 4.870 4.340 -0.003 0.000 0.249 179 Q C -2.957 173.083 176.000 0.066 0.000 0.913 179 Q CA -1.879 53.972 55.803 0.080 0.000 0.874 179 Q CB 1.791 30.667 28.738 0.231 0.000 1.384 179 Q HN 0.213 nan 8.270 nan 0.000 0.427 180 P HA 0.079 nan 4.420 nan 0.000 0.268 180 P C -1.463 175.663 177.300 -0.290 0.000 1.205 180 P CA 0.279 63.035 63.100 -0.574 0.000 0.771 180 P CB 0.040 30.967 31.700 -1.289 0.000 0.858 181 Y N 1.254 121.340 120.300 -0.357 0.000 2.588 181 Y HA 0.820 5.368 4.550 -0.003 0.000 0.343 181 Y C -1.315 174.437 175.900 -0.246 0.000 1.065 181 Y CA -1.434 56.412 58.100 -0.423 0.000 1.038 181 Y CB 1.044 39.053 38.460 -0.751 0.000 1.297 181 Y HN 0.310 nan 8.280 nan 0.000 0.467 185 H N -2.712 116.327 119.070 -0.052 0.000 3.046 185 H HA 0.700 5.255 4.556 -0.002 0.000 0.361 185 H C -0.372 174.412 175.328 -0.907 0.000 1.235 185 H CA -0.932 54.823 56.048 -0.489 0.000 1.146 185 H CB 0.777 29.997 29.762 -0.904 0.000 1.859 185 H HN 0.391 nan 8.280 nan 0.000 0.548 186 T N -0.373 113.427 114.554 -1.256 0.000 2.903 186 T HA 0.086 4.434 4.350 -0.003 0.000 0.314 186 T C -1.652 172.690 174.700 -0.598 0.000 1.078 186 T CA -1.121 60.290 62.100 -1.148 0.000 1.114 186 T CB 0.604 68.962 68.868 -0.850 0.000 0.987 186 T HN 0.479 nan 8.240 nan 0.000 0.548 187 P HA -0.150 nan 4.420 nan 0.000 0.217 187 P C 1.085 178.347 177.300 -0.064 0.000 1.151 187 P CA 1.411 64.385 63.100 -0.209 0.000 0.849 187 P CB -0.057 31.563 31.700 -0.134 0.000 0.787 188 D N -3.559 116.806 120.400 -0.059 0.000 2.328 188 D HA -0.112 4.527 4.640 -0.003 0.000 0.221 188 D C 0.044 176.475 176.300 0.219 0.000 1.072 188 D CA -0.381 53.670 54.000 0.086 0.000 0.850 188 D CB -1.034 39.785 40.800 0.033 0.000 0.922 188 D HN 0.196 nan 8.370 nan 0.000 0.516 189 W N 0.459 121.737 121.300 -0.037 0.000 3.520 189 W HA -0.313 4.346 4.660 -0.001 0.000 0.305 189 W C 1.854 178.331 176.519 -0.071 0.000 1.150 189 W CA 0.833 58.142 57.345 -0.060 0.000 0.656 189 W CB -2.577 26.821 29.460 -0.103 0.000 2.198 189 W HN 0.222 nan 8.180 nan 0.000 1.417 190 S N -1.186 114.545 115.700 0.052 0.000 2.423 190 S HA -0.051 4.417 4.470 -0.003 0.000 0.231 190 S C 0.535 175.138 174.600 0.005 0.000 1.014 190 S CA 1.324 59.537 58.200 0.022 0.000 0.965 190 S CB 0.094 63.285 63.200 -0.015 0.000 0.785 190 S HN 0.389 nan 8.310 nan 0.000 0.495 191 E N 0.203 120.357 120.200 -0.077 0.000 2.256 191 E HA 0.648 4.997 4.350 -0.003 0.000 0.268 191 E C -1.817 174.770 176.600 -0.021 0.000 0.877 191 E CA -0.743 55.639 56.400 -0.030 0.000 0.757 191 E CB 2.587 32.269 29.700 -0.030 0.000 1.183 191 E HN 0.052 nan 8.360 nan 0.000 0.418 192 V N 3.800 123.806 119.914 0.154 0.000 2.709 192 V HA 0.448 4.566 4.120 -0.003 0.000 0.308 192 V C -0.655 175.622 176.094 0.305 0.000 1.062 192 V CA -0.789 61.653 62.300 0.236 0.000 0.901 192 V CB 1.623 33.613 31.823 0.278 0.000 1.003 192 V HN 0.532 nan 8.190 nan 0.000 0.425 193 L N 3.720 125.154 121.223 0.352 0.000 2.322 193 L HA 0.539 4.877 4.340 -0.003 0.000 0.281 193 L C -0.857 176.221 176.870 0.347 0.000 1.014 193 L CA -0.317 54.708 54.840 0.309 0.000 0.815 193 L CB 1.995 44.199 42.059 0.240 0.000 1.247 193 L HN 0.686 nan 8.230 nan 0.000 0.421 194 W N 5.284 126.655 121.300 0.119 0.000 2.329 194 W HA 0.391 5.050 4.660 -0.002 0.000 0.312 194 W C -1.310 175.272 176.519 0.106 0.000 1.054 194 W CA -0.502 56.909 57.345 0.110 0.000 1.245 194 W CB 1.635 31.137 29.460 0.072 0.000 1.255 194 W HN 0.585 nan 8.180 nan 0.000 0.436 195 N N 4.543 122.987 118.700 -0.427 0.000 2.354 195 N HA 0.340 5.078 4.740 -0.003 0.000 0.287 195 N C -1.022 174.151 175.510 -0.562 0.000 1.016 195 N CA -0.143 52.701 53.050 -0.343 0.000 0.871 195 N CB 2.259 40.655 38.487 -0.151 0.000 1.299 195 N HN 0.396 nan 8.380 nan 0.000 0.482 196 S N 0.071 115.573 115.700 -0.329 0.000 2.596 196 S HA 0.505 4.973 4.470 -0.003 0.000 0.270 196 S C -1.060 173.550 174.600 0.017 0.000 1.155 196 S CA -0.638 57.449 58.200 -0.189 0.000 0.827 196 S CB 1.842 64.978 63.200 -0.108 0.000 1.130 196 S HN 0.236 nan 8.310 nan 0.000 0.467 197 T N 2.305 116.883 114.554 0.039 0.000 3.053 197 T HA 0.299 4.648 4.350 -0.003 0.000 0.363 197 T C -1.025 173.772 174.700 0.161 0.000 1.239 197 T CA -0.129 62.028 62.100 0.095 0.000 1.071 197 T CB -0.286 68.603 68.868 0.036 0.000 1.089 197 T HN 0.586 nan 8.240 nan 0.000 0.527 198 W N 4.952 126.293 121.300 0.068 0.000 2.368 198 W HA 0.343 5.001 4.660 -0.003 0.000 0.316 198 W C -0.242 176.317 176.519 0.066 0.000 1.375 198 W CA -0.384 57.014 57.345 0.089 0.000 1.261 198 W CB 0.482 30.006 29.460 0.107 0.000 1.298 198 W HN 0.147 nan 8.180 nan 0.000 0.539 199 K N 5.584 125.683 120.400 -0.502 0.000 2.413 199 K HA 0.368 4.686 4.320 -0.003 0.000 0.257 199 K C 0.167 176.194 176.600 -0.955 0.000 0.946 199 K CA -0.721 55.264 56.287 -0.503 0.000 0.823 199 K CB 1.497 33.859 32.500 -0.230 0.000 1.109 199 K HN 0.706 nan 8.250 nan 0.000 0.427 200 G N 1.103 109.337 108.800 -0.944 0.000 2.491 200 G HA2 -0.059 3.899 3.960 -0.003 0.000 0.242 200 G HA3 -0.059 3.899 3.960 -0.003 0.000 0.242 200 G C 0.539 175.294 174.900 -0.242 0.000 1.266 200 G CA -0.063 44.653 45.100 -0.640 0.000 0.844 200 G HN 0.619 nan 8.290 nan 0.000 0.571 201 Y N 1.500 121.633 120.300 -0.279 0.000 2.333 201 Y HA -0.094 4.454 4.550 -0.003 0.000 0.290 201 Y C 2.301 178.107 175.900 -0.156 0.000 1.144 201 Y CA 1.232 59.205 58.100 -0.212 0.000 1.228 201 Y CB -0.433 37.911 38.460 -0.193 0.000 0.985 201 Y HN 0.602 nan 8.280 nan 0.000 0.542 205 K N 2.932 123.248 120.400 -0.139 0.000 2.278 205 K HA 0.368 4.686 4.320 -0.003 0.000 0.289 205 K C 0.274 176.723 176.600 -0.253 0.000 1.080 205 K CA -0.143 56.048 56.287 -0.160 0.000 0.934 205 K CB 0.631 33.072 32.500 -0.098 0.000 1.093 205 K HN 0.855 nan 8.250 nan 0.000 0.459 206 T N -0.149 114.232 114.554 -0.288 0.000 2.913 206 T HA 0.067 4.415 4.350 -0.003 0.000 0.297 206 T C 0.206 174.638 174.700 -0.446 0.000 1.029 206 T CA -0.838 61.047 62.100 -0.359 0.000 1.104 206 T CB 0.686 69.363 68.868 -0.318 0.000 0.964 206 T HN 0.617 nan 8.240 nan 0.000 0.532 207 D N 0.320 120.285 120.400 -0.726 0.000 2.751 207 D HA -0.133 4.505 4.640 -0.003 0.000 0.233 207 D C -0.323 175.444 176.300 -0.887 0.000 1.149 207 D CA 1.329 54.749 54.000 -0.966 0.000 0.682 207 D CB -0.798 39.849 40.800 -0.255 0.000 1.068 207 D HN 0.799 nan 8.370 nan 0.000 0.429 208 D N -1.783 117.882 120.400 -1.224 0.000 2.622 208 D HA 0.321 4.959 4.640 -0.003 0.000 0.255 208 D C -0.996 174.952 176.300 -0.587 0.000 1.246 208 D CA -0.561 53.074 54.000 -0.608 0.000 0.795 208 D CB 0.577 41.260 40.800 -0.195 0.000 1.369 208 D HN -0.063 nan 8.370 nan 0.000 0.425 209 W N 1.378 122.716 121.300 0.062 0.000 2.266 209 W HA 0.365 5.024 4.660 -0.003 0.000 0.317 209 W C 0.731 177.290 176.519 0.066 0.000 1.310 209 W CA -0.318 57.143 57.345 0.194 0.000 1.207 209 W CB 0.519 30.233 29.460 0.424 0.000 1.199 209 W HN -0.013 nan 8.180 nan 0.000 0.544 210 N N 3.203 122.074 118.700 0.286 0.000 2.417 210 N HA 0.093 4.832 4.740 -0.003 0.000 0.274 210 N C -1.187 174.409 175.510 0.143 0.000 0.987 210 N CA -0.673 52.469 53.050 0.154 0.000 0.912 210 N CB 1.800 40.330 38.487 0.072 0.000 1.177 210 N HN 0.517 nan 8.380 nan 0.000 0.490 211 E N 3.492 123.745 120.200 0.088 0.000 2.081 211 E HA 0.338 4.687 4.350 -0.003 0.000 0.281 211 E C -0.920 175.730 176.600 0.083 0.000 0.986 211 E CA -0.345 56.080 56.400 0.041 0.000 0.796 211 E CB 0.557 30.261 29.700 0.007 0.000 1.085 211 E HN 0.471 nan 8.360 nan 0.000 0.398 212 I N 4.097 124.742 120.570 0.126 0.000 2.436 212 I HA 0.236 4.404 4.170 -0.003 0.000 0.289 212 I C 0.227 176.469 176.117 0.208 0.000 1.010 212 I CA -0.770 60.606 61.300 0.127 0.000 1.098 212 I CB 2.006 40.051 38.000 0.074 0.000 1.266 212 I HN 0.472 nan 8.210 nan 0.000 0.434 213 T N 3.906 118.558 114.554 0.164 0.000 2.934 213 T HA 0.798 5.146 4.350 -0.003 0.000 0.283 213 T C -0.749 174.054 174.700 0.172 0.000 1.005 213 T CA -0.732 61.486 62.100 0.197 0.000 1.041 213 T CB 2.129 71.077 68.868 0.133 0.000 1.042 213 T HN 0.388 nan 8.240 nan 0.000 0.505 214 L N 1.033 122.377 121.223 0.201 0.000 2.543 214 L HA 0.591 4.929 4.340 -0.003 0.000 0.265 214 L C -0.841 176.086 176.870 0.095 0.000 0.945 214 L CA -0.202 54.718 54.840 0.134 0.000 0.869 214 L CB 2.336 44.486 42.059 0.153 0.000 1.294 214 L HN 0.929 nan 8.230 nan 0.000 0.405 215 T N 5.325 119.905 114.554 0.043 0.000 2.771 215 T HA 0.483 4.831 4.350 -0.003 0.000 0.281 215 T C -0.553 174.134 174.700 -0.021 0.000 0.982 215 T CA -0.244 61.863 62.100 0.011 0.000 0.978 215 T CB 1.083 69.958 68.868 0.012 0.000 0.930 215 T HN 0.559 nan 8.240 nan 0.000 0.447 216 L N 6.862 128.054 121.223 -0.052 0.000 2.369 216 L HA 0.366 4.704 4.340 -0.003 0.000 0.279 216 L C -2.397 174.434 176.870 -0.064 0.000 1.108 216 L CA -1.779 53.018 54.840 -0.072 0.000 0.852 216 L CB 0.079 42.072 42.059 -0.110 0.000 1.169 216 L HN 0.331 nan 8.230 nan 0.000 0.452 217 P HA 0.028 nan 4.420 nan 0.000 0.267 217 P C 0.127 177.385 177.300 -0.071 0.000 1.200 217 P CA 0.045 63.113 63.100 -0.052 0.000 0.772 217 P CB 0.575 32.248 31.700 -0.045 0.000 0.855 218 E N 1.294 121.458 120.200 -0.061 0.000 2.265 218 E HA -0.210 4.138 4.350 -0.003 0.000 0.196 218 E C 0.969 177.516 176.600 -0.090 0.000 0.996 218 E CA 1.224 57.583 56.400 -0.068 0.000 0.832 218 E CB -0.099 29.570 29.700 -0.050 0.000 0.756 218 E HN 0.527 nan 8.360 nan 0.000 0.491 219 D N -0.741 119.602 120.400 -0.095 0.000 2.340 219 D HA -0.041 4.597 4.640 -0.003 0.000 0.220 219 D C 0.221 176.409 176.300 -0.187 0.000 1.039 219 D CA -0.045 53.884 54.000 -0.119 0.000 0.866 219 D CB -0.113 40.632 40.800 -0.093 0.000 0.913 219 D HN -0.089 nan 8.370 nan 0.000 0.523 220 V N 1.546 121.337 119.914 -0.204 0.000 2.655 220 V HA -0.033 4.085 4.120 -0.003 0.000 0.300 220 V C 0.720 176.579 176.094 -0.391 0.000 1.044 220 V CA -0.421 61.690 62.300 -0.314 0.000 1.095 220 V CB 0.827 32.514 31.823 -0.227 0.000 0.952 220 V HN 0.157 nan 8.190 nan 0.000 0.485 221 D N 7.640 127.633 120.400 -0.679 0.000 2.412 221 D HA 0.039 4.677 4.640 -0.003 0.000 0.257 221 D C -1.185 174.883 176.300 -0.386 0.000 1.217 221 D CA -1.481 52.135 54.000 -0.640 0.000 0.897 221 D CB 1.603 41.707 40.800 -1.160 0.000 1.132 221 D HN 0.311 nan 8.370 nan 0.000 0.493 222 P HA -0.095 nan 4.420 nan 0.000 0.230 222 P C 1.005 178.274 177.300 -0.052 0.000 1.158 222 P CA 0.883 63.914 63.100 -0.116 0.000 0.769 222 P CB -0.003 31.644 31.700 -0.088 0.000 0.807 223 T N -6.871 107.676 114.554 -0.013 0.000 3.081 223 T HA 0.007 4.356 4.350 -0.003 0.000 0.255 223 T C 0.386 175.182 174.700 0.160 0.000 1.113 223 T CA -0.359 61.781 62.100 0.068 0.000 1.082 223 T CB -0.602 68.317 68.868 0.085 0.000 0.939 223 T HN -0.146 nan 8.240 nan 0.000 0.506 224 W N 4.127 125.338 121.300 -0.148 0.000 2.253 224 W HA 0.391 5.050 4.660 -0.001 0.000 0.322 224 W C -2.293 174.045 176.519 -0.302 0.000 1.342 224 W CA -2.955 54.249 57.345 -0.233 0.000 1.218 224 W CB -0.067 29.256 29.460 -0.228 0.000 1.205 224 W HN 0.073 nan 8.180 nan 0.000 0.551 225 P HA -0.008 nan 4.420 nan 0.000 0.268 225 P C -0.954 176.087 177.300 -0.432 0.000 1.208 225 P CA 0.293 63.184 63.100 -0.348 0.000 0.777 225 P CB 0.812 32.250 31.700 -0.437 0.000 0.875 226 Q N 0.251 119.954 119.800 -0.162 0.000 2.356 226 Q HA 0.400 4.739 4.340 -0.003 0.000 0.270 226 Q C -0.324 175.732 176.000 0.093 0.000 1.058 226 Q CA -0.701 55.085 55.803 -0.028 0.000 0.802 226 Q CB 2.837 31.554 28.738 -0.035 0.000 1.303 226 Q HN 0.421 nan 8.270 nan 0.000 0.444 230 I N 0.698 121.194 120.570 -0.123 0.000 2.498 230 I HA 0.463 4.631 4.170 -0.003 0.000 0.290 230 I C -0.227 176.121 176.117 0.384 0.000 1.032 230 I CA -0.527 60.820 61.300 0.079 0.000 1.073 230 I CB 2.275 40.322 38.000 0.077 0.000 1.251 230 I HN 0.485 nan 8.210 nan 0.000 0.426 231 Q N 4.999 125.113 119.800 0.523 0.000 2.312 231 Q HA 0.674 5.012 4.340 -0.003 0.000 0.263 231 Q C -1.729 174.509 176.000 0.397 0.000 0.995 231 Q CA -0.681 55.423 55.803 0.503 0.000 0.853 231 Q CB 2.448 31.446 28.738 0.434 0.000 1.300 231 Q HN 0.514 nan 8.270 nan 0.000 0.448 232 V N 3.760 123.902 119.914 0.380 0.000 2.495 232 V HA 0.287 4.406 4.120 -0.003 0.000 0.298 232 V C -0.549 175.621 176.094 0.126 0.000 1.031 232 V CA -0.713 61.700 62.300 0.190 0.000 0.871 232 V CB 1.724 33.620 31.823 0.120 0.000 0.988 232 V HN 0.776 nan 8.190 nan 0.000 0.432 233 Q N 2.939 122.769 119.800 0.051 0.000 2.303 233 Q HA 0.455 4.794 4.340 -0.003 0.000 0.257 233 Q C -0.218 175.761 176.000 -0.035 0.000 0.941 233 Q CA -0.447 55.379 55.803 0.038 0.000 0.931 233 Q CB 1.496 30.279 28.738 0.074 0.000 1.215 233 Q HN 0.939 nan 8.270 nan 0.000 0.437 234 T N 1.131 115.680 114.554 -0.008 0.000 2.902 234 T HA 0.504 4.852 4.350 -0.003 0.000 0.283 234 T C 0.841 175.520 174.700 -0.036 0.000 1.009 234 T CA -0.714 61.362 62.100 -0.041 0.000 1.051 234 T CB 0.757 69.651 68.868 0.043 0.000 0.999 234 T HN 0.674 nan 8.240 nan 0.000 0.474 235 I N -2.138 118.394 120.570 -0.063 0.000 4.403 235 I HA 0.564 4.732 4.170 -0.003 0.000 0.331 235 I C -0.086 176.014 176.117 -0.028 0.000 1.327 235 I CA -0.336 60.941 61.300 -0.038 0.000 1.175 235 I CB 0.525 38.501 38.000 -0.041 0.000 1.165 235 I HN 0.461 nan 8.210 nan 0.000 0.413 236 D N 0.755 121.137 120.400 -0.031 0.000 2.643 236 D HA 0.319 4.958 4.640 -0.003 0.000 0.283 236 D C -1.052 175.248 176.300 0.000 0.000 1.242 236 D CA -0.503 53.488 54.000 -0.016 0.000 0.863 236 D CB 1.912 42.699 40.800 -0.021 0.000 1.382 236 D HN 0.095 nan 8.370 nan 0.000 0.444 237 E N -0.351 119.851 120.200 0.004 0.000 2.415 237 E HA 0.484 4.833 4.350 -0.003 0.000 0.262 237 E C 0.056 176.671 176.600 0.026 0.000 1.038 237 E CA 0.310 56.718 56.400 0.013 0.000 0.921 237 E CB 0.721 30.425 29.700 0.005 0.000 0.950 237 E HN 0.565 nan 8.360 nan 0.000 0.438 238 G N 1.623 110.447 108.800 0.041 0.000 2.345 238 G HA2 0.032 3.991 3.960 -0.003 0.000 0.310 238 G HA3 0.032 3.991 3.960 -0.003 0.000 0.310 238 G C -1.648 173.302 174.900 0.083 0.000 1.476 238 G CA -0.902 44.237 45.100 0.064 0.000 0.978 238 G HN 0.474 nan 8.290 nan 0.000 0.656 239 E N -0.438 119.798 120.200 0.060 0.000 2.187 239 E HA 0.771 5.119 4.350 -0.003 0.000 0.268 239 E C -0.906 175.731 176.600 0.062 0.000 0.896 239 E CA -0.983 55.395 56.400 -0.037 0.000 0.766 239 E CB 1.329 30.985 29.700 -0.072 0.000 1.142 239 E HN 0.734 nan 8.360 nan 0.000 0.408 240 F N -0.180 119.684 119.950 -0.143 0.000 2.645 240 F HA 0.595 5.120 4.527 -0.003 0.000 0.310 240 F C -1.115 174.566 175.800 -0.198 0.000 1.102 240 F CA -0.920 56.995 58.000 -0.142 0.000 0.952 240 F CB 1.767 40.669 39.000 -0.163 0.000 1.326 240 F HN 0.069 nan 8.300 nan 0.000 0.456 241 T N 3.300 117.864 114.554 0.016 0.000 2.809 241 T HA 0.636 4.984 4.350 -0.003 0.000 0.284 241 T C -0.612 174.058 174.700 -0.050 0.000 0.992 241 T CA -0.299 61.703 62.100 -0.163 0.000 0.957 241 T CB 1.100 69.843 68.868 -0.209 0.000 0.942 241 T HN 0.564 nan 8.240 nan 0.000 0.439 242 I N 3.056 123.537 120.570 -0.148 0.000 2.460 242 I HA 0.467 4.635 4.170 -0.003 0.000 0.298 242 I C -0.957 175.116 176.117 -0.073 0.000 0.989 242 I CA -0.947 60.392 61.300 0.063 0.000 1.173 242 I CB 1.333 39.420 38.000 0.145 0.000 1.338 242 I HN 0.571 nan 8.210 nan 0.000 0.456 243 Y N 4.410 124.830 120.300 0.199 0.000 2.409 243 Y HA 0.654 5.202 4.550 -0.003 0.000 0.339 243 Y C -0.264 175.814 175.900 0.298 0.000 1.033 243 Y CA -0.857 57.331 58.100 0.148 0.000 1.094 243 Y CB 1.797 40.221 38.460 -0.059 0.000 1.210 243 Y HN 0.092 nan 8.280 nan 0.000 0.456 244 V N 2.723 122.896 119.914 0.431 0.000 2.686 244 V HA 0.530 4.648 4.120 -0.003 0.000 0.306 244 V C -1.160 175.122 176.094 0.314 0.000 1.065 244 V CA -0.615 61.910 62.300 0.376 0.000 0.894 244 V CB 1.951 33.836 31.823 0.104 0.000 1.004 244 V HN 0.795 nan 8.190 nan 0.000 0.424 245 D N 2.663 123.303 120.400 0.401 0.000 2.623 245 D HA 0.660 5.299 4.640 -0.003 0.000 0.241 245 D C 0.037 176.483 176.300 0.244 0.000 1.241 245 D CA 0.363 54.588 54.000 0.374 0.000 0.788 245 D CB 2.122 43.084 40.800 0.270 0.000 1.413 245 D HN 1.243 nan 8.370 nan 0.000 0.429 246 A N 1.490 124.455 122.820 0.242 0.000 2.739 246 A HA -0.199 4.120 4.320 -0.003 0.000 0.296 246 A C 0.140 177.730 177.584 0.009 0.000 1.488 246 A CA 0.806 52.896 52.037 0.089 0.000 0.746 246 A CB -2.417 16.677 19.000 0.156 0.000 1.047 246 A HN 0.456 nan 8.150 nan 0.000 0.477 247 I N 0.495 121.088 120.570 0.039 0.000 2.533 247 I HA 0.347 4.515 4.170 -0.003 0.000 0.284 247 I C 0.505 176.571 176.117 -0.086 0.000 1.109 247 I CA 0.365 61.624 61.300 -0.067 0.000 1.412 247 I CB 0.532 38.494 38.000 -0.062 0.000 1.396 247 I HN 0.434 nan 8.210 nan 0.000 0.543 248 D N 5.805 126.151 120.400 -0.089 0.000 2.661 248 D HA 0.631 5.269 4.640 -0.003 0.000 0.228 248 D C -1.518 174.816 176.300 0.057 0.000 1.210 248 D CA -0.216 53.672 54.000 -0.187 0.000 0.826 248 D CB 1.834 42.547 40.800 -0.145 0.000 1.542 248 D HN 0.418 nan 8.370 nan 0.000 0.447 249 W N 1.487 122.747 121.300 -0.066 0.000 2.959 249 W HA 0.616 5.274 4.660 -0.003 0.000 0.358 249 W C -1.986 174.505 176.519 -0.046 0.000 1.228 249 W CA -0.988 56.328 57.345 -0.049 0.000 1.183 249 W CB 0.347 29.783 29.460 -0.041 0.000 1.467 249 W HN 0.267 nan 8.180 nan 0.000 0.578 250 L N 2.680 124.049 121.223 0.243 0.000 2.325 250 L HA 0.495 4.834 4.340 -0.003 0.000 0.279 250 L C 0.328 177.318 176.870 0.201 0.000 1.054 250 L CA -0.373 54.538 54.840 0.118 0.000 0.804 250 L CB 1.131 43.235 42.059 0.076 0.000 1.200 250 L HN 0.731 nan 8.230 nan 0.000 0.436 251 E N 0.000 120.254 120.200 0.089 0.000 2.725 251 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 251 E CA 0.000 56.453 56.400 0.088 0.000 0.976 251 E CB 0.000 29.751 29.700 0.085 0.000 0.812 251 E HN 0.000 nan 8.360 nan 0.000 0.440