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 1fbi_1_P DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRASQDIS NYLNWYQKKP DGTVKLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTIRNLEQ EDIATYFcQQ GYTLPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.304 176.300 0.007 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 I N 1.485 122.061 120.570 0.011 0.000 2.371 2 I HA 0.149 4.319 4.170 0.000 0.000 0.290 2 I C 0.118 176.248 176.117 0.021 0.000 1.028 2 I CA -0.527 60.789 61.300 0.026 0.000 1.345 2 I CB 0.689 38.715 38.000 0.043 0.000 1.407 2 I HN 0.056 nan 8.210 nan 0.000 0.501 3 Q N 6.727 126.542 119.800 0.025 0.000 2.288 3 Q HA 0.339 4.679 4.340 0.000 0.000 0.258 3 Q C -0.609 175.409 176.000 0.030 0.000 0.957 3 Q CA -0.199 55.620 55.803 0.028 0.000 0.919 3 Q CB 1.876 30.631 28.738 0.028 0.000 1.185 3 Q HN 0.443 nan 8.270 nan 0.000 0.408 4 M N 2.771 122.390 119.600 0.032 0.000 2.060 4 M HA 0.219 4.699 4.480 0.000 0.000 0.342 4 M C -0.516 175.815 176.300 0.052 0.000 1.031 4 M CA -0.402 54.916 55.300 0.030 0.000 0.981 4 M CB 0.704 33.311 32.600 0.013 0.000 1.376 4 M HN 0.238 nan 8.290 nan 0.000 0.397 5 T N 3.388 117.974 114.554 0.053 0.000 2.729 5 T HA 0.321 4.671 4.350 0.000 0.000 0.296 5 T C 0.397 175.143 174.700 0.077 0.000 0.928 5 T CA -0.213 61.924 62.100 0.062 0.000 1.045 5 T CB 0.496 69.395 68.868 0.052 0.000 0.902 5 T HN 0.447 nan 8.240 nan 0.000 0.500 6 Q N 2.025 121.878 119.800 0.089 0.000 2.560 6 Q HA 0.185 4.525 4.340 0.000 0.000 0.238 6 Q C 1.217 177.267 176.000 0.083 0.000 1.079 6 Q CA -0.284 55.583 55.803 0.107 0.000 0.866 6 Q CB 0.920 29.740 28.738 0.136 0.000 1.153 6 Q HN 0.646 nan 8.270 nan 0.000 0.530 7 T N 0.757 115.354 114.554 0.072 0.000 2.869 7 T HA -0.117 4.233 4.350 0.000 0.000 0.270 7 T C 0.819 175.544 174.700 0.042 0.000 1.082 7 T CA 1.653 63.784 62.100 0.051 0.000 1.123 7 T CB 0.052 68.947 68.868 0.044 0.000 0.856 7 T HN 0.648 nan 8.240 nan 0.000 0.499 8 T N -0.354 114.230 114.554 0.050 0.000 2.864 8 T HA 0.508 4.858 4.350 0.000 0.000 0.310 8 T C 1.153 175.877 174.700 0.039 0.000 1.040 8 T CA -0.131 61.991 62.100 0.037 0.000 0.977 8 T CB 1.594 70.483 68.868 0.035 0.000 0.976 8 T HN 0.080 nan 8.240 nan 0.000 0.459 9 S N 2.336 118.050 115.700 0.023 0.000 2.423 9 S HA 0.063 4.533 4.470 0.000 0.000 0.231 9 S C 0.933 175.540 174.600 0.012 0.000 1.014 9 S CA 0.275 58.485 58.200 0.016 0.000 0.965 9 S CB -0.154 63.044 63.200 -0.002 0.000 0.785 9 S HN 0.818 nan 8.310 nan 0.000 0.495 10 S N 0.121 115.828 115.700 0.011 0.000 2.619 10 S HA 0.644 5.114 4.470 0.000 0.000 0.280 10 S C -1.494 173.124 174.600 0.030 0.000 1.150 10 S CA -0.851 57.361 58.200 0.020 0.000 0.978 10 S CB 1.395 64.596 63.200 0.001 0.000 1.041 10 S HN 0.354 nan 8.310 nan 0.000 0.485 11 L N 5.117 126.369 121.223 0.048 0.000 2.333 11 L HA 0.688 5.028 4.340 0.000 0.000 0.280 11 L C -0.317 176.593 176.870 0.067 0.000 1.004 11 L CA -0.069 54.799 54.840 0.047 0.000 0.820 11 L CB 1.891 43.973 42.059 0.039 0.000 1.247 11 L HN 0.698 nan 8.230 nan 0.000 0.416 12 S N 4.047 119.789 115.700 0.070 0.000 2.411 12 S HA 0.912 5.382 4.470 0.000 0.000 0.294 12 S C -0.205 174.448 174.600 0.089 0.000 1.115 12 S CA -0.264 58.000 58.200 0.106 0.000 1.071 12 S CB 1.013 64.284 63.200 0.118 0.000 0.967 12 S HN 1.000 nan 8.310 nan 0.000 0.488 13 A N 2.778 125.651 122.820 0.088 0.000 2.520 13 A HA 0.787 5.107 4.320 0.000 0.000 0.298 13 A C -0.156 177.457 177.584 0.049 0.000 1.051 13 A CA -0.943 51.128 52.037 0.058 0.000 0.690 13 A CB 1.306 20.329 19.000 0.037 0.000 1.281 13 A HN 1.072 nan 8.150 nan 0.000 0.402 14 S N 1.280 116.998 115.700 0.030 0.000 2.541 14 S HA 0.620 5.090 4.470 0.000 0.000 0.283 14 S C -0.066 174.537 174.600 0.005 0.000 1.196 14 S CA -0.698 57.509 58.200 0.011 0.000 1.062 14 S CB 0.569 63.769 63.200 -0.000 0.000 1.009 14 S HN 0.672 nan 8.310 nan 0.000 0.502 15 L N 2.998 124.221 121.223 -0.001 0.000 2.737 15 L HA 0.308 4.648 4.340 0.000 0.000 0.275 15 L C 1.530 178.394 176.870 -0.010 0.000 1.179 15 L CA 1.015 55.854 54.840 -0.003 0.000 0.970 15 L CB -1.031 41.023 42.059 -0.008 0.000 1.268 15 L HN 1.217 nan 8.230 nan 0.000 0.485 16 G N 1.238 110.031 108.800 -0.011 0.000 2.545 16 G HA2 -0.183 3.777 3.960 0.000 0.000 0.195 16 G HA3 -0.183 3.777 3.960 0.000 0.000 0.195 16 G C 0.260 175.150 174.900 -0.018 0.000 1.009 16 G CA -0.384 44.705 45.100 -0.017 0.000 0.703 16 G HN 0.523 nan 8.290 nan 0.000 0.479 17 D N 0.203 120.596 120.400 -0.012 0.000 2.356 17 D HA 0.437 5.077 4.640 0.000 0.000 0.258 17 D C 0.611 176.898 176.300 -0.022 0.000 1.279 17 D CA 0.067 54.059 54.000 -0.013 0.000 1.016 17 D CB 0.449 41.247 40.800 -0.004 0.000 1.107 17 D HN 0.357 nan 8.370 nan 0.000 0.544 18 R N 0.572 121.057 120.500 -0.024 0.000 2.451 18 R HA 0.403 4.743 4.340 0.000 0.000 0.307 18 R C -1.166 175.111 176.300 -0.039 0.000 0.965 18 R CA -0.618 55.461 56.100 -0.036 0.000 0.865 18 R CB 0.801 31.079 30.300 -0.037 0.000 1.174 18 R HN 0.236 nan 8.270 nan 0.000 0.455 19 V N 0.915 120.797 119.914 -0.053 0.000 2.532 19 V HA 0.639 4.759 4.120 0.000 0.000 0.295 19 V C -0.360 175.672 176.094 -0.104 0.000 1.041 19 V CA -0.461 61.800 62.300 -0.067 0.000 0.926 19 V CB 1.836 33.617 31.823 -0.070 0.000 0.992 19 V HN 0.699 nan 8.190 nan 0.000 0.457 20 T N 6.105 120.603 114.554 -0.094 0.000 3.064 20 T HA 0.527 4.877 4.350 0.000 0.000 0.367 20 T C -0.071 174.570 174.700 -0.098 0.000 1.202 20 T CA -0.108 61.924 62.100 -0.114 0.000 1.133 20 T CB 0.116 68.942 68.868 -0.069 0.000 1.074 20 T HN 0.621 nan 8.240 nan 0.000 0.519 21 I N 2.988 123.454 120.570 -0.172 0.000 2.696 21 I HA 0.320 4.490 4.170 0.000 0.000 0.284 21 I C 0.845 176.999 176.117 0.062 0.000 1.129 21 I CA -0.233 61.025 61.300 -0.071 0.000 1.410 21 I CB 0.864 38.782 38.000 -0.136 0.000 1.399 21 I HN 0.538 nan 8.210 nan 0.000 0.579 22 S N 4.989 120.819 115.700 0.215 0.000 2.521 22 S HA 0.575 5.045 4.470 0.000 0.000 0.295 22 S C -0.810 174.009 174.600 0.364 0.000 1.098 22 S CA -0.828 57.554 58.200 0.304 0.000 0.999 22 S CB 1.743 65.038 63.200 0.158 0.000 1.034 22 S HN 0.759 nan 8.310 nan 0.000 0.483 23 c N 2.728 121.566 118.600 0.396 0.000 2.667 23 c HA 0.878 5.448 4.570 0.000 0.000 0.323 23 c C -0.672 173.535 174.090 0.196 0.000 1.214 23 c CA -0.458 55.975 56.329 0.174 0.000 1.721 23 c CB 1.349 43.750 42.510 -0.182 0.000 2.275 23 c HN 1.130 nan 8.230 nan 0.000 0.491 24 R N 2.823 123.401 120.500 0.131 0.000 2.585 24 R HA 0.572 4.912 4.340 0.000 0.000 0.288 24 R C -0.757 175.599 176.300 0.094 0.000 1.194 24 R CA -0.081 56.097 56.100 0.129 0.000 1.006 24 R CB 1.343 31.690 30.300 0.079 0.000 1.229 24 R HN 0.998 nan 8.270 nan 0.000 0.412 25 A N 1.400 124.291 122.820 0.119 0.000 2.271 25 A HA 0.320 4.640 4.320 0.000 0.000 0.288 25 A C 1.055 178.670 177.584 0.052 0.000 1.094 25 A CA -0.062 52.019 52.037 0.073 0.000 0.828 25 A CB 0.916 19.961 19.000 0.076 0.000 1.091 25 A HN 0.870 nan 8.150 nan 0.000 0.493 26 S N -0.591 115.132 115.700 0.039 0.000 2.481 26 S HA 0.030 4.500 4.470 0.000 0.000 0.231 26 S C 0.591 175.206 174.600 0.025 0.000 0.996 26 S CA 0.944 59.162 58.200 0.029 0.000 0.942 26 S CB -0.461 62.755 63.200 0.028 0.000 0.768 26 S HN 0.908 nan 8.310 nan 0.000 0.520 27 Q N 0.060 119.876 119.800 0.025 0.000 2.565 27 Q HA 0.436 4.776 4.340 0.000 0.000 0.294 27 Q C -2.030 173.960 176.000 -0.016 0.000 1.005 27 Q CA -1.023 54.786 55.803 0.009 0.000 0.771 27 Q CB 0.491 29.242 28.738 0.023 0.000 1.486 27 Q HN 0.051 nan 8.270 nan 0.000 0.422 28 D N 1.135 121.505 120.400 -0.051 0.000 2.358 28 D HA 0.130 4.770 4.640 0.000 0.000 0.258 28 D C 0.490 176.631 176.300 -0.265 0.000 1.223 28 D CA -0.195 53.752 54.000 -0.089 0.000 0.886 28 D CB 0.488 41.240 40.800 -0.080 0.000 1.120 28 D HN 0.592 nan 8.370 nan 0.000 0.482 29 I N -0.209 120.230 120.570 -0.219 0.000 3.904 29 I HA 0.255 4.425 4.170 0.000 0.000 0.333 29 I C 0.082 176.003 176.117 -0.326 0.000 1.361 29 I CA -0.718 60.306 61.300 -0.461 0.000 1.116 29 I CB -0.267 37.674 38.000 -0.099 0.000 1.028 29 I HN 0.215 nan 8.210 nan 0.000 0.398 30 S N 2.367 117.978 115.700 -0.148 0.000 3.706 30 S HA -0.258 4.212 4.470 0.000 0.000 0.363 30 S C 0.641 175.370 174.600 0.216 0.000 0.999 30 S CA 1.100 59.366 58.200 0.110 0.000 1.143 30 S CB -2.030 61.313 63.200 0.239 0.000 0.902 30 S HN 0.977 nan 8.310 nan 0.000 0.476 31 N N -2.667 116.081 118.700 0.079 0.000 2.929 31 N HA -0.237 4.503 4.740 0.000 0.000 0.234 31 N C -0.394 174.880 175.510 -0.394 0.000 0.908 31 N CA 1.861 54.785 53.050 -0.210 0.000 0.993 31 N CB -1.349 36.841 38.487 -0.495 0.000 1.075 31 N HN 0.697 nan 8.380 nan 0.000 0.603 32 Y N 0.841 121.091 120.300 -0.084 0.000 2.576 32 Y HA 0.397 4.947 4.550 -0.000 0.000 0.348 32 Y C 0.345 176.167 175.900 -0.130 0.000 1.212 32 Y CA -0.085 58.045 58.100 0.049 0.000 1.683 32 Y CB -0.068 38.519 38.460 0.210 0.000 1.484 32 Y HN 0.169 nan 8.280 nan 0.000 0.477 33 L N 3.659 124.777 121.223 -0.176 0.000 2.518 33 L HA 0.631 4.971 4.340 0.000 0.000 0.257 33 L C -1.691 175.040 176.870 -0.232 0.000 0.980 33 L CA -0.965 53.678 54.840 -0.327 0.000 0.837 33 L CB 2.422 44.050 42.059 -0.718 0.000 1.410 33 L HN 0.614 nan 8.230 nan 0.000 0.410 34 N N 0.807 119.353 118.700 -0.256 0.000 2.598 34 N HA 0.632 5.372 4.740 0.000 0.000 0.263 34 N C -2.233 173.174 175.510 -0.171 0.000 1.254 34 N CA -0.819 52.160 53.050 -0.118 0.000 0.863 34 N CB 0.788 39.249 38.487 -0.043 0.000 1.586 34 N HN 0.434 nan 8.380 nan 0.000 0.491 35 W N 0.287 121.522 121.300 -0.108 0.000 2.551 35 W HA 0.594 5.254 4.660 0.000 0.000 0.330 35 W C -1.075 175.372 176.519 -0.120 0.000 1.063 35 W CA -0.406 56.952 57.345 0.023 0.000 1.222 35 W CB 0.785 30.248 29.460 0.006 0.000 1.349 35 W HN 0.398 nan 8.180 nan 0.000 0.536 36 Y N 0.937 121.477 120.300 0.400 0.000 2.425 36 Y HA 0.336 4.886 4.550 -0.000 0.000 0.344 36 Y C 0.072 176.113 175.900 0.235 0.000 0.969 36 Y CA -1.538 56.726 58.100 0.275 0.000 1.052 36 Y CB 1.893 40.509 38.460 0.261 0.000 1.215 36 Y HN 0.367 nan 8.280 nan 0.000 0.451 37 Q N 3.022 122.933 119.800 0.185 0.000 2.235 37 Q HA 0.459 4.799 4.340 0.000 0.000 0.256 37 Q C -1.227 174.738 176.000 -0.060 0.000 0.951 37 Q CA -0.972 54.738 55.803 -0.155 0.000 0.890 37 Q CB 1.416 30.026 28.738 -0.214 0.000 1.279 37 Q HN 0.722 nan 8.270 nan 0.000 0.444 38 K N 3.374 123.655 120.400 -0.198 0.000 2.664 38 K HA 0.257 4.577 4.320 0.000 0.000 0.234 38 K C -1.156 175.371 176.600 -0.120 0.000 0.980 38 K CA -0.610 55.647 56.287 -0.051 0.000 0.996 38 K CB 0.808 33.387 32.500 0.132 0.000 1.190 38 K HN 0.401 nan 8.250 nan 0.000 0.479 39 K N 3.169 123.519 120.400 -0.082 0.000 2.298 39 K HA 0.178 4.498 4.320 0.000 0.000 0.280 39 K C -2.453 174.131 176.600 -0.026 0.000 1.032 39 K CA -2.051 54.200 56.287 -0.060 0.000 0.958 39 K CB 1.082 33.566 32.500 -0.026 0.000 0.978 39 K HN 0.378 nan 8.250 nan 0.000 0.472 40 P HA -0.058 nan 4.420 nan 0.000 0.248 40 P C -0.215 177.087 177.300 0.004 0.000 1.550 40 P CA 0.792 63.892 63.100 -0.001 0.000 1.252 40 P CB -0.085 31.619 31.700 0.005 0.000 1.869 41 D N 0.502 120.904 120.400 0.004 0.000 2.559 41 D HA 0.012 4.652 4.640 0.000 0.000 0.431 41 D C 1.092 177.395 176.300 0.005 0.000 1.221 41 D CA 0.514 54.517 54.000 0.005 0.000 1.007 41 D CB -0.245 40.558 40.800 0.005 0.000 1.539 41 D HN 0.349 nan 8.370 nan 0.000 0.407 42 G N 0.749 109.552 108.800 0.006 0.000 2.258 42 G HA2 -0.268 3.692 3.960 0.000 0.000 0.233 42 G HA3 -0.268 3.692 3.960 0.000 0.000 0.233 42 G C 0.481 175.382 174.900 0.002 0.000 1.006 42 G CA 0.332 45.433 45.100 0.002 0.000 0.620 42 G HN 0.415 nan 8.290 nan 0.000 0.511 43 T N 1.773 116.331 114.554 0.007 0.000 2.888 43 T HA 0.464 4.814 4.350 0.000 0.000 0.301 43 T C 0.312 175.026 174.700 0.024 0.000 1.001 43 T CA 0.481 62.589 62.100 0.013 0.000 1.147 43 T CB 2.017 70.895 68.868 0.017 0.000 0.931 43 T HN 0.655 nan 8.240 nan 0.000 0.541 44 V N 2.324 122.257 119.914 0.031 0.000 2.628 44 V HA 0.890 5.010 4.120 0.000 0.000 0.306 44 V C 0.157 176.305 176.094 0.090 0.000 1.045 44 V CA -1.018 61.321 62.300 0.065 0.000 0.905 44 V CB 1.468 33.312 31.823 0.036 0.000 0.997 44 V HN 0.997 nan 8.190 nan 0.000 0.436 45 K N 3.269 123.746 120.400 0.128 0.000 2.553 45 K HA 0.723 5.043 4.320 0.000 0.000 0.250 45 K C -1.052 175.595 176.600 0.078 0.000 0.953 45 K CA -0.732 55.611 56.287 0.093 0.000 0.800 45 K CB 1.574 34.108 32.500 0.058 0.000 1.243 45 K HN 0.995 nan 8.250 nan 0.000 0.435 46 L N 2.343 123.543 121.223 -0.038 0.000 2.485 46 L HA 0.380 4.720 4.340 0.000 0.000 0.275 46 L C 0.544 177.286 176.870 -0.213 0.000 1.207 46 L CA 0.179 54.810 54.840 -0.349 0.000 0.855 46 L CB 0.166 41.931 42.059 -0.491 0.000 1.114 46 L HN 0.831 nan 8.230 nan 0.000 0.485 47 L N 3.915 125.038 121.223 -0.168 0.000 2.590 47 L HA 0.380 4.720 4.340 0.000 0.000 0.181 47 L C 0.428 177.333 176.870 0.059 0.000 1.134 47 L CA -0.008 54.807 54.840 -0.042 0.000 0.850 47 L CB 0.174 42.122 42.059 -0.184 0.000 1.172 47 L HN 0.535 nan 8.230 nan 0.000 0.498 48 I N -0.794 119.810 120.570 0.056 0.000 2.603 48 I HA 0.263 4.433 4.170 0.000 0.000 0.300 48 I C -1.076 175.144 176.117 0.170 0.000 1.017 48 I CA -0.855 60.527 61.300 0.137 0.000 1.098 48 I CB 2.247 40.319 38.000 0.120 0.000 1.279 48 I HN 0.024 nan 8.210 nan 0.000 0.437 49 Y N 3.840 124.183 120.300 0.070 0.000 2.605 49 Y HA 0.428 4.978 4.550 0.000 0.000 0.343 49 Y C -0.166 175.796 175.900 0.104 0.000 1.036 49 Y CA -1.595 56.537 58.100 0.054 0.000 1.065 49 Y CB 0.522 39.017 38.460 0.059 0.000 1.288 49 Y HN 0.570 nan 8.280 nan 0.000 0.481 50 Y N 2.639 122.840 120.300 -0.166 0.000 3.225 50 Y HA -0.340 4.210 4.550 0.000 0.000 0.211 50 Y C 0.930 176.682 175.900 -0.246 0.000 1.223 50 Y CA 1.649 59.574 58.100 -0.293 0.000 1.284 50 Y CB -1.680 36.511 38.460 -0.448 0.000 1.367 50 Y HN 1.117 nan 8.280 nan 0.000 0.566 51 T N -2.304 112.046 114.554 -0.341 0.000 12.493 51 T HA -0.310 4.040 4.350 0.000 0.000 0.412 51 T C 0.417 175.086 174.700 -0.053 0.000 1.492 51 T CA 1.857 63.840 62.100 -0.195 0.000 2.445 51 T CB -1.381 67.323 68.868 -0.274 0.000 2.784 51 T HN 1.023 nan 8.240 nan 0.000 0.755 52 S N 1.011 116.622 115.700 -0.148 0.000 2.512 52 S HA 0.593 5.063 4.470 0.000 0.000 0.161 52 S C -0.914 173.608 174.600 -0.129 0.000 1.383 52 S CA -0.534 57.613 58.200 -0.088 0.000 1.248 52 S CB 0.132 63.297 63.200 -0.058 0.000 1.488 52 S HN 0.409 nan 8.310 nan 0.000 0.382 53 R N 2.229 122.619 120.500 -0.183 0.000 2.625 53 R HA 0.345 4.685 4.340 0.000 0.000 0.286 53 R C -0.751 175.591 176.300 0.070 0.000 1.406 53 R CA -0.540 55.457 56.100 -0.172 0.000 1.052 53 R CB 1.150 31.070 30.300 -0.634 0.000 1.203 53 R HN 0.424 nan 8.270 nan 0.000 0.502 54 L N 3.919 125.205 121.223 0.106 0.000 2.628 54 L HA -0.017 4.323 4.340 0.000 0.000 0.274 54 L C 1.138 178.152 176.870 0.240 0.000 1.209 54 L CA 0.501 55.445 54.840 0.173 0.000 0.930 54 L CB -0.275 41.864 42.059 0.134 0.000 1.183 54 L HN 0.489 nan 8.230 nan 0.000 0.492 55 H N 3.238 122.414 119.070 0.177 0.000 2.757 55 H HA 0.068 4.624 4.556 0.000 0.000 0.370 55 H C -0.163 175.229 175.328 0.106 0.000 1.172 55 H CA -0.458 55.681 56.048 0.151 0.000 1.426 55 H CB 1.053 30.875 29.762 0.099 0.000 1.438 55 H HN 0.600 nan 8.280 nan 0.000 0.612 56 S N 1.736 117.086 115.700 -0.584 0.000 2.506 56 S HA 0.226 4.696 4.470 0.000 0.000 0.291 56 S C 0.656 175.181 174.600 -0.124 0.000 1.230 56 S CA 0.554 58.560 58.200 -0.323 0.000 1.107 56 S CB -0.006 62.981 63.200 -0.355 0.000 0.942 56 S HN 0.917 nan 8.310 nan 0.000 0.502 57 G N 1.873 110.690 108.800 0.028 0.000 2.742 57 G HA2 -0.059 3.901 3.960 0.000 0.000 0.257 57 G HA3 -0.059 3.901 3.960 0.000 0.000 0.257 57 G C -0.643 174.367 174.900 0.182 0.000 1.143 57 G CA -0.561 44.601 45.100 0.104 0.000 1.064 57 G HN 0.828 nan 8.290 nan 0.000 0.529 58 V N 1.095 121.108 119.914 0.165 0.000 2.737 58 V HA 0.420 4.540 4.120 0.000 0.000 0.298 58 V C -2.153 174.030 176.094 0.148 0.000 1.163 58 V CA -1.284 61.160 62.300 0.239 0.000 0.925 58 V CB 2.466 34.476 31.823 0.312 0.000 1.037 58 V HN 0.357 nan 8.190 nan 0.000 0.433 59 P HA 0.189 nan 4.420 nan 0.000 0.268 59 P C 0.833 178.022 177.300 -0.185 0.000 1.205 59 P CA 0.105 63.130 63.100 -0.124 0.000 0.771 59 P CB 0.692 32.232 31.700 -0.267 0.000 0.858 60 S N 1.904 117.529 115.700 -0.125 0.000 2.571 60 S HA -0.143 4.327 4.470 0.000 0.000 0.245 60 S C 1.561 176.064 174.600 -0.162 0.000 0.976 60 S CA 0.765 58.908 58.200 -0.096 0.000 0.954 60 S CB -0.434 62.726 63.200 -0.067 0.000 0.756 60 S HN 0.446 nan 8.310 nan 0.000 0.535 61 R N 0.329 120.624 120.500 -0.342 0.000 2.096 61 R HA -0.024 4.316 4.340 0.000 0.000 0.235 61 R C -0.173 175.985 176.300 -0.237 0.000 1.127 61 R CA 0.723 56.605 56.100 -0.363 0.000 0.968 61 R CB -0.280 29.683 30.300 -0.561 0.000 0.861 61 R HN 0.357 nan 8.270 nan 0.000 0.440 62 F N 0.762 120.664 119.950 -0.080 0.000 2.456 62 F HA 0.154 4.681 4.527 -0.000 0.000 0.358 62 F C 0.374 176.102 175.800 -0.121 0.000 1.095 62 F CA -0.376 57.548 58.000 -0.127 0.000 1.216 62 F CB 1.010 39.950 39.000 -0.099 0.000 1.125 62 F HN -0.257 nan 8.300 nan 0.000 0.549 63 S N 1.286 117.000 115.700 0.024 0.000 2.614 63 S HA 0.638 5.108 4.470 0.000 0.000 0.288 63 S C 0.072 174.614 174.600 -0.096 0.000 1.137 63 S CA -0.980 57.201 58.200 -0.032 0.000 0.992 63 S CB 1.696 64.871 63.200 -0.042 0.000 1.026 63 S HN 0.922 nan 8.310 nan 0.000 0.486 64 G N 1.189 109.954 108.800 -0.058 0.000 2.390 64 G HA2 0.556 4.516 3.960 0.000 0.000 0.270 64 G HA3 0.556 4.516 3.960 0.000 0.000 0.270 64 G C -0.353 174.552 174.900 0.009 0.000 1.211 64 G CA -0.254 44.826 45.100 -0.032 0.000 0.842 64 G HN 0.617 nan 8.290 nan 0.000 0.519 65 S N 0.137 115.881 115.700 0.074 0.000 2.638 65 S HA 0.911 5.381 4.470 0.000 0.000 0.274 65 S C -0.113 174.604 174.600 0.194 0.000 1.157 65 S CA 0.642 58.889 58.200 0.077 0.000 0.826 65 S CB 1.408 64.623 63.200 0.026 0.000 1.139 65 S HN 2.459 nan 8.310 nan 0.000 0.474 66 G N 0.944 109.806 108.800 0.104 0.000 2.440 66 G HA2 0.381 4.341 3.960 0.000 0.000 0.684 66 G HA3 0.381 4.341 3.960 0.000 0.000 0.684 66 G C -0.857 173.992 174.900 -0.084 0.000 1.309 66 G CA -0.102 45.009 45.100 0.018 0.000 0.931 66 G HN 1.408 nan 8.290 nan 0.000 0.612 67 S N -1.399 113.975 115.700 -0.544 0.000 2.627 67 S HA 0.817 5.287 4.470 0.000 0.000 0.268 67 S C 1.106 175.430 174.600 -0.459 0.000 1.130 67 S CA 1.009 59.036 58.200 -0.289 0.000 0.819 67 S CB 0.931 64.050 63.200 -0.136 0.000 1.100 67 S HN 2.872 nan 8.310 nan 0.000 0.465 68 G N 1.620 110.325 108.800 -0.159 0.000 3.024 68 G HA2 -0.393 3.567 3.960 0.000 0.000 0.339 68 G HA3 -0.393 3.567 3.960 0.000 0.000 0.339 68 G C 1.016 175.851 174.900 -0.107 0.000 1.200 68 G CA 1.928 46.958 45.100 -0.117 0.000 0.968 68 G HN 1.207 nan 8.290 nan 0.000 0.593 69 T N 0.240 114.670 114.554 -0.205 0.000 2.954 69 T HA 0.357 4.707 4.350 0.000 0.000 0.252 69 T C 0.214 174.809 174.700 -0.174 0.000 0.983 69 T CA 1.133 63.178 62.100 -0.093 0.000 0.941 69 T CB 0.062 68.903 68.868 -0.044 0.000 1.141 69 T HN 0.479 nan 8.240 nan 0.000 0.500 70 D N 0.012 120.158 120.400 -0.424 0.000 2.181 70 D HA 0.609 5.249 4.640 0.000 0.000 0.248 70 D C -1.255 174.637 176.300 -0.679 0.000 1.020 70 D CA -0.214 53.588 54.000 -0.330 0.000 0.891 70 D CB 1.233 41.925 40.800 -0.181 0.000 1.187 70 D HN 0.239 nan 8.370 nan 0.000 0.443 71 Y N -0.484 119.864 120.300 0.080 0.000 2.670 71 Y HA 0.618 5.168 4.550 0.000 0.000 0.334 71 Y C -0.456 175.615 175.900 0.285 0.000 1.185 71 Y CA -0.862 57.335 58.100 0.161 0.000 1.053 71 Y CB 2.170 40.725 38.460 0.159 0.000 1.298 71 Y HN 0.231 nan 8.280 nan 0.000 0.459 72 S N 1.129 117.131 115.700 0.503 0.000 2.556 72 S HA 0.668 5.138 4.470 0.000 0.000 0.271 72 S C -2.296 172.198 174.600 -0.176 0.000 1.135 72 S CA -0.602 57.735 58.200 0.229 0.000 0.858 72 S CB 2.153 65.387 63.200 0.056 0.000 1.114 72 S HN 0.500 nan 8.310 nan 0.000 0.468 73 L N 2.310 123.108 121.223 -0.707 0.000 2.415 73 L HA 0.632 4.972 4.340 0.000 0.000 0.268 73 L C -0.731 175.804 176.870 -0.560 0.000 0.984 73 L CA 0.246 54.450 54.840 -1.061 0.000 0.853 73 L CB 1.214 42.027 42.059 -2.077 0.000 1.215 73 L HN 0.603 nan 8.230 nan 0.000 0.419 74 T N 6.426 120.779 114.554 -0.334 0.000 2.799 74 T HA 0.627 4.977 4.350 0.000 0.000 0.286 74 T C -0.054 174.584 174.700 -0.104 0.000 0.973 74 T CA -0.075 61.911 62.100 -0.189 0.000 1.035 74 T CB 0.504 69.301 68.868 -0.118 0.000 0.932 74 T HN 0.441 nan 8.240 nan 0.000 0.469 75 I N 2.831 123.350 120.570 -0.085 0.000 2.474 75 I HA 0.656 4.826 4.170 0.000 0.000 0.294 75 I C 0.600 176.681 176.117 -0.059 0.000 1.005 75 I CA -1.144 60.151 61.300 -0.009 0.000 1.113 75 I CB 1.574 39.587 38.000 0.023 0.000 1.289 75 I HN 0.557 nan 8.210 nan 0.000 0.436 76 R N 4.333 124.782 120.500 -0.086 0.000 2.514 76 R HA 0.384 4.724 4.340 0.000 0.000 0.301 76 R C 0.380 176.634 176.300 -0.077 0.000 0.962 76 R CA -0.490 55.563 56.100 -0.078 0.000 0.882 76 R CB 0.338 30.588 30.300 -0.083 0.000 1.143 76 R HN 0.950 nan 8.270 nan 0.000 0.452 77 N N 2.432 121.100 118.700 -0.053 0.000 2.669 77 N HA -0.145 4.595 4.740 0.000 0.000 0.266 77 N C 0.162 175.648 175.510 -0.039 0.000 1.024 77 N CA 0.661 53.685 53.050 -0.043 0.000 0.766 77 N CB -1.355 37.105 38.487 -0.045 0.000 0.898 77 N HN 0.842 nan 8.380 nan 0.000 0.548 78 L N -1.299 119.910 121.223 -0.022 0.000 2.700 78 L HA 0.168 4.508 4.340 0.000 0.000 0.276 78 L C 0.375 177.251 176.870 0.009 0.000 1.200 78 L CA 0.733 55.575 54.840 0.003 0.000 0.951 78 L CB -0.632 41.445 42.059 0.031 0.000 1.226 78 L HN 0.288 nan 8.230 nan 0.000 0.489 79 E N 2.518 122.724 120.200 0.010 0.000 2.280 79 E HA 0.140 4.490 4.350 0.000 0.000 0.264 79 E C 0.385 177.006 176.600 0.035 0.000 1.064 79 E CA -0.645 55.761 56.400 0.011 0.000 0.900 79 E CB 0.961 30.657 29.700 -0.006 0.000 1.123 79 E HN 0.611 nan 8.360 nan 0.000 0.418 80 Q N 0.885 120.699 119.800 0.023 0.000 2.297 80 Q HA -0.209 4.131 4.340 0.000 0.000 0.208 80 Q C 1.415 177.442 176.000 0.044 0.000 0.981 80 Q CA 1.467 57.287 55.803 0.028 0.000 0.876 80 Q CB 0.060 28.805 28.738 0.011 0.000 0.921 80 Q HN 0.421 nan 8.270 nan 0.000 0.446 81 E N 0.538 120.767 120.200 0.048 0.000 2.160 81 E HA -0.171 4.179 4.350 0.000 0.000 0.195 81 E C 0.268 176.934 176.600 0.111 0.000 0.991 81 E CA 1.500 57.940 56.400 0.066 0.000 0.810 81 E CB -0.094 29.642 29.700 0.060 0.000 0.742 81 E HN 0.749 nan 8.360 nan 0.000 0.466 82 D N -0.599 119.890 120.400 0.148 0.000 2.615 82 D HA 0.045 4.685 4.640 0.000 0.000 0.236 82 D C 0.003 176.437 176.300 0.223 0.000 1.233 82 D CA -0.221 53.928 54.000 0.248 0.000 0.829 82 D CB 0.048 41.100 40.800 0.420 0.000 1.024 82 D HN -0.105 nan 8.370 nan 0.000 0.490 83 I N 1.837 122.480 120.570 0.122 0.000 2.243 83 I HA 0.530 4.700 4.170 0.000 0.000 0.297 83 I C 0.322 176.463 176.117 0.040 0.000 1.161 83 I CA -0.320 61.039 61.300 0.098 0.000 1.298 83 I CB -0.637 37.400 38.000 0.061 0.000 1.475 83 I HN 0.287 nan 8.210 nan 0.000 0.561 84 A N 4.732 127.553 122.820 0.001 0.000 2.535 84 A HA 0.823 5.143 4.320 0.000 0.000 0.296 84 A C -0.305 177.098 177.584 -0.302 0.000 1.248 84 A CA -0.472 51.450 52.037 -0.192 0.000 0.686 84 A CB 1.192 19.986 19.000 -0.342 0.000 1.315 84 A HN 0.359 nan 8.150 nan 0.000 0.460 85 T N 0.912 115.216 114.554 -0.417 0.000 2.799 85 T HA 0.591 4.941 4.350 0.000 0.000 0.286 85 T C -1.377 172.842 174.700 -0.802 0.000 0.973 85 T CA 0.425 62.245 62.100 -0.466 0.000 1.035 85 T CB 0.168 68.785 68.868 -0.418 0.000 0.932 85 T HN 0.325 nan 8.240 nan 0.000 0.469 86 Y N 1.832 121.867 120.300 -0.441 0.000 2.377 86 Y HA 0.643 5.193 4.550 -0.000 0.000 0.339 86 Y C -0.321 175.377 175.900 -0.337 0.000 1.011 86 Y CA -1.137 56.794 58.100 -0.281 0.000 1.093 86 Y CB 1.097 39.532 38.460 -0.040 0.000 1.201 86 Y HN 0.541 nan 8.280 nan 0.000 0.455 87 F N 1.110 121.300 119.950 0.401 0.000 2.639 87 F HA 0.771 5.298 4.527 0.000 0.000 0.339 87 F C -0.225 175.729 175.800 0.256 0.000 1.071 87 F CA -1.353 56.825 58.000 0.296 0.000 0.994 87 F CB 1.507 40.635 39.000 0.213 0.000 1.341 87 F HN 0.549 nan 8.300 nan 0.000 0.498 88 c N 0.533 119.252 118.600 0.198 0.000 2.880 88 c HA 0.897 5.467 4.570 0.000 0.000 0.320 88 c C -1.510 172.514 174.090 -0.110 0.000 1.176 88 c CA -0.784 55.333 56.329 -0.353 0.000 1.390 88 c CB 0.895 42.772 42.510 -1.055 0.000 1.846 88 c HN 0.933 nan 8.230 nan 0.000 0.478 89 Q N 1.167 120.854 119.800 -0.188 0.000 2.309 89 Q HA 0.647 4.987 4.340 0.000 0.000 0.273 89 Q C -1.102 174.734 176.000 -0.273 0.000 1.040 89 Q CA -0.434 55.191 55.803 -0.295 0.000 0.834 89 Q CB 1.441 29.744 28.738 -0.725 0.000 1.345 89 Q HN 0.820 nan 8.270 nan 0.000 0.414 90 Q N 0.628 120.305 119.800 -0.205 0.000 2.259 90 Q HA 0.619 4.959 4.340 0.000 0.000 0.249 90 Q C 0.158 176.179 176.000 0.035 0.000 0.914 90 Q CA 0.005 55.755 55.803 -0.088 0.000 0.904 90 Q CB 1.259 29.981 28.738 -0.027 0.000 1.213 90 Q HN 0.877 nan 8.270 nan 0.000 0.428 91 G N 0.665 109.542 108.800 0.128 0.000 3.774 91 G HA2 -0.019 3.941 3.960 0.000 0.000 0.287 91 G HA3 -0.019 3.941 3.960 0.000 0.000 0.287 91 G C -0.082 175.034 174.900 0.358 0.000 1.030 91 G CA -0.243 44.996 45.100 0.232 0.000 0.824 91 G HN 0.692 nan 8.290 nan 0.000 0.518 92 Y N 2.145 122.508 120.300 0.104 0.000 2.220 92 Y HA 0.125 4.675 4.550 0.000 0.000 0.291 92 Y C 0.996 176.852 175.900 -0.072 0.000 1.129 92 Y CA 1.527 59.588 58.100 -0.065 0.000 1.161 92 Y CB 0.414 38.855 38.460 -0.032 0.000 0.997 92 Y HN 0.135 nan 8.280 nan 0.000 0.522 93 T N -0.563 113.973 114.554 -0.030 0.000 2.778 93 T HA 0.437 4.787 4.350 0.000 0.000 0.293 93 T C -1.672 172.874 174.700 -0.257 0.000 1.144 93 T CA -0.786 61.180 62.100 -0.224 0.000 1.010 93 T CB 1.573 70.325 68.868 -0.192 0.000 1.325 93 T HN -0.141 nan 8.240 nan 0.000 0.515 94 L N 2.720 123.762 121.223 -0.301 0.000 2.343 94 L HA 0.649 4.989 4.340 0.000 0.000 0.275 94 L C -1.956 174.774 176.870 -0.232 0.000 1.056 94 L CA -1.765 52.844 54.840 -0.384 0.000 0.804 94 L CB 0.452 42.305 42.059 -0.343 0.000 1.203 94 L HN 0.517 nan 8.230 nan 0.000 0.440 95 P HA 0.267 nan 4.420 nan 0.000 0.285 95 P C -1.409 175.722 177.300 -0.282 0.000 1.269 95 P CA -0.555 62.367 63.100 -0.296 0.000 0.844 95 P CB 0.573 32.182 31.700 -0.151 0.000 1.094 96 Y N 0.466 120.701 120.300 -0.109 0.000 2.620 96 Y HA 0.274 4.824 4.550 -0.000 0.000 0.330 96 Y C 1.346 177.088 175.900 -0.263 0.000 1.186 96 Y CA 0.433 58.399 58.100 -0.223 0.000 1.467 96 Y CB -0.187 38.091 38.460 -0.303 0.000 1.262 96 Y HN 0.276 nan 8.280 nan 0.000 0.550 97 T N 1.509 115.968 114.554 -0.159 0.000 2.881 97 T HA 0.724 5.074 4.350 0.000 0.000 0.290 97 T C -0.829 173.742 174.700 -0.215 0.000 1.000 97 T CA -0.929 61.111 62.100 -0.100 0.000 0.978 97 T CB 0.746 69.610 68.868 -0.007 0.000 0.997 97 T HN 0.178 nan 8.240 nan 0.000 0.443 98 F N 1.061 120.978 119.950 -0.055 0.000 2.408 98 F HA 0.743 5.270 4.527 0.000 0.000 0.325 98 F C 1.405 177.193 175.800 -0.020 0.000 1.082 98 F CA -0.798 57.159 58.000 -0.071 0.000 1.032 98 F CB 0.462 39.353 39.000 -0.183 0.000 1.259 98 F HN 0.921 nan 8.300 nan 0.000 0.503 99 G N -0.003 108.931 108.800 0.224 0.000 2.486 99 G HA2 0.362 4.322 3.960 0.000 0.000 0.272 99 G HA3 0.362 4.322 3.960 0.000 0.000 0.272 99 G C 1.030 176.076 174.900 0.244 0.000 1.426 99 G CA -0.138 45.071 45.100 0.182 0.000 1.058 99 G HN 0.872 nan 8.290 nan 0.000 0.531 100 G N -1.732 107.203 108.800 0.225 0.000 2.441 100 G HA2 0.472 4.432 3.960 0.000 0.000 0.212 100 G HA3 0.472 4.432 3.960 0.000 0.000 0.212 100 G C 0.842 175.972 174.900 0.383 0.000 1.164 100 G CA 0.997 46.236 45.100 0.232 0.000 0.811 100 G HN 2.022 nan 8.290 nan 0.000 0.535 101 G N -2.005 106.971 108.800 0.294 0.000 2.592 101 G HA2 0.301 4.261 3.960 0.000 0.000 0.685 101 G HA3 0.301 4.261 3.960 0.000 0.000 0.685 101 G C -0.816 174.066 174.900 -0.029 0.000 1.278 101 G CA -0.334 44.754 45.100 -0.020 0.000 0.822 101 G HN 0.523 nan 8.290 nan 0.000 0.652 102 T N 1.626 116.138 114.554 -0.070 0.000 2.812 102 T HA 0.642 4.992 4.350 0.000 0.000 0.282 102 T C -0.019 174.689 174.700 0.014 0.000 0.990 102 T CA -0.521 61.594 62.100 0.024 0.000 0.960 102 T CB 1.845 70.773 68.868 0.100 0.000 0.948 102 T HN 0.677 nan 8.240 nan 0.000 0.438 103 K N 3.204 123.615 120.400 0.018 0.000 2.270 103 K HA 0.640 4.960 4.320 0.000 0.000 0.255 103 K C -0.935 175.708 176.600 0.071 0.000 0.936 103 K CA -0.760 55.544 56.287 0.028 0.000 0.809 103 K CB 1.021 33.521 32.500 -0.001 0.000 1.131 103 K HN 0.476 nan 8.250 nan 0.000 0.427 104 L N 3.899 125.183 121.223 0.101 0.000 2.325 104 L HA 0.389 4.729 4.340 0.000 0.000 0.279 104 L C -0.035 176.905 176.870 0.117 0.000 1.054 104 L CA -0.543 54.364 54.840 0.111 0.000 0.804 104 L CB 1.407 43.546 42.059 0.133 0.000 1.200 104 L HN 0.743 nan 8.230 nan 0.000 0.436 105 E N 2.846 123.130 120.200 0.140 0.000 2.238 105 E HA 0.606 4.956 4.350 0.000 0.000 0.267 105 E C -1.103 175.602 176.600 0.175 0.000 0.887 105 E CA -0.874 55.644 56.400 0.197 0.000 0.769 105 E CB 2.102 31.979 29.700 0.294 0.000 1.187 105 E HN 0.419 nan 8.360 nan 0.000 0.416 106 I N 1.155 121.805 120.570 0.134 0.000 2.428 106 I HA 0.312 4.482 4.170 0.000 0.000 0.289 106 I C 0.614 176.764 176.117 0.055 0.000 1.019 106 I CA -0.801 60.538 61.300 0.065 0.000 1.351 106 I CB 0.895 38.889 38.000 -0.009 0.000 1.412 106 I HN 0.677 nan 8.210 nan 0.000 0.513 107 K N 4.906 125.330 120.400 0.041 0.000 2.245 107 K HA 0.506 4.826 4.320 0.000 0.000 0.281 107 K C 0.316 176.760 176.600 -0.259 0.000 1.079 107 K CA 0.065 56.359 56.287 0.012 0.000 1.000 107 K CB -0.695 31.845 32.500 0.068 0.000 1.038 107 K HN 0.797 nan 8.250 nan 0.000 0.430 108 R N 0.840 120.839 120.500 -0.835 0.000 2.602 108 R HA 0.888 5.228 4.340 0.000 0.000 0.237 108 R C 0.590 176.583 176.300 -0.513 0.000 1.219 108 R CA -0.008 55.616 56.100 -0.794 0.000 1.121 108 R CB 0.274 29.930 30.300 -1.074 0.000 1.408 108 R HN 1.519 nan 8.270 nan 0.000 0.559 109 A N 1.278 123.950 122.820 -0.246 0.000 2.301 109 A HA 0.502 4.822 4.320 0.000 0.000 0.298 109 A C -0.973 176.698 177.584 0.146 0.000 1.185 109 A CA -0.542 51.488 52.037 -0.013 0.000 0.830 109 A CB 0.192 19.190 19.000 -0.004 0.000 1.112 109 A HN 0.795 nan 8.150 nan 0.000 0.508 110 D N 1.589 122.142 120.400 0.255 0.000 2.451 110 D HA 0.412 5.052 4.640 0.000 0.000 0.254 110 D C 0.359 176.800 176.300 0.235 0.000 1.204 110 D CA 1.435 55.627 54.000 0.320 0.000 0.896 110 D CB 0.719 41.658 40.800 0.231 0.000 1.136 110 D HN 0.735 nan 8.370 nan 0.000 0.499 111 A N 1.619 124.604 122.820 0.276 0.000 2.479 111 A HA 0.834 5.154 4.320 0.000 0.000 0.296 111 A C -0.554 177.159 177.584 0.215 0.000 1.121 111 A CA -0.727 51.429 52.037 0.200 0.000 0.743 111 A CB 1.466 20.562 19.000 0.160 0.000 1.323 111 A HN 0.540 nan 8.150 nan 0.000 0.415 112 A N 1.403 124.307 122.820 0.141 0.000 2.340 112 A HA 0.723 5.043 4.320 0.000 0.000 0.268 112 A C -2.396 175.212 177.584 0.040 0.000 1.100 112 A CA -1.375 50.714 52.037 0.086 0.000 0.803 112 A CB -0.211 18.829 19.000 0.066 0.000 1.043 112 A HN 0.586 nan 8.150 nan 0.000 0.488 113 P HA 0.282 nan 4.420 nan 0.000 0.292 113 P C -0.756 176.522 177.300 -0.037 0.000 1.287 113 P CA -0.078 62.960 63.100 -0.103 0.000 0.800 113 P CB 1.143 32.495 31.700 -0.580 0.000 0.945 114 T N 2.761 117.348 114.554 0.055 0.000 2.728 114 T HA 0.288 4.638 4.350 0.000 0.000 0.296 114 T C 0.552 175.291 174.700 0.065 0.000 0.940 114 T CA -0.281 61.852 62.100 0.055 0.000 1.013 114 T CB 0.432 69.349 68.868 0.082 0.000 0.912 114 T HN 0.109 nan 8.240 nan 0.000 0.484 115 V N 3.118 123.045 119.914 0.022 0.000 2.997 115 V HA 0.769 4.889 4.120 0.000 0.000 0.311 115 V C 0.240 176.361 176.094 0.046 0.000 1.066 115 V CA -0.820 61.492 62.300 0.020 0.000 1.039 115 V CB 1.710 33.500 31.823 -0.055 0.000 1.081 115 V HN 1.057 nan 8.190 nan 0.000 0.467 116 S N 2.310 118.042 115.700 0.055 0.000 2.392 116 S HA 0.358 4.828 4.470 0.000 0.000 0.246 116 S C -1.030 173.477 174.600 -0.155 0.000 0.999 116 S CA -0.511 57.675 58.200 -0.024 0.000 1.059 116 S CB 0.694 64.012 63.200 0.196 0.000 1.194 116 S HN 0.610 nan 8.310 nan 0.000 0.421 117 I N 3.253 123.665 120.570 -0.263 0.000 2.529 117 I HA 0.486 4.656 4.170 0.000 0.000 0.284 117 I C -1.402 174.409 176.117 -0.511 0.000 1.082 117 I CA -0.640 60.550 61.300 -0.183 0.000 1.406 117 I CB 0.332 38.330 38.000 -0.004 0.000 1.405 117 I HN 0.758 nan 8.210 nan 0.000 0.548 118 F N 8.015 127.847 119.950 -0.198 0.000 2.513 118 F HA 0.428 4.955 4.527 0.000 0.000 0.358 118 F C -2.101 173.459 175.800 -0.400 0.000 1.118 118 F CA -1.926 55.903 58.000 -0.286 0.000 1.037 118 F CB 1.113 39.924 39.000 -0.314 0.000 1.276 118 F HN 0.341 nan 8.300 nan 0.000 0.446 119 P HA 0.060 nan 4.420 nan 0.000 0.269 119 P C -2.439 174.617 177.300 -0.406 0.000 1.217 119 P CA -0.700 61.827 63.100 -0.955 0.000 0.783 119 P CB 0.084 30.957 31.700 -1.378 0.000 0.898 120 P HA 0.040 nan 4.420 nan 0.000 0.269 120 P C -0.349 176.905 177.300 -0.077 0.000 1.209 120 P CA 0.126 63.119 63.100 -0.178 0.000 0.776 120 P CB 0.231 31.813 31.700 -0.198 0.000 0.876 121 S N 0.191 115.858 115.700 -0.055 0.000 2.586 121 S HA 0.183 4.653 4.470 0.000 0.000 0.274 121 S C 1.358 175.962 174.600 0.007 0.000 1.281 121 S CA -0.050 58.140 58.200 -0.017 0.000 1.035 121 S CB 0.773 63.962 63.200 -0.019 0.000 0.962 121 S HN 0.471 nan 8.310 nan 0.000 0.512 122 S N 1.764 117.477 115.700 0.022 0.000 2.359 122 S HA -0.233 4.237 4.470 0.000 0.000 0.224 122 S C 1.410 176.023 174.600 0.021 0.000 1.035 122 S CA 1.344 59.563 58.200 0.032 0.000 1.018 122 S CB -1.023 62.195 63.200 0.031 0.000 0.876 122 S HN 0.862 nan 8.310 nan 0.000 0.448 123 E N 1.324 121.531 120.200 0.011 0.000 2.219 123 E HA -0.200 4.150 4.350 0.000 0.000 0.198 123 E C 2.706 179.306 176.600 0.000 0.000 0.998 123 E CA 1.456 57.859 56.400 0.005 0.000 0.818 123 E CB -0.638 29.062 29.700 0.001 0.000 0.741 123 E HN 0.890 nan 8.360 nan 0.000 0.477 124 Q N 1.146 120.943 119.800 -0.006 0.000 2.062 124 Q HA 0.020 4.360 4.340 0.000 0.000 0.196 124 Q C 2.134 178.129 176.000 -0.007 0.000 0.967 124 Q CA 0.874 56.667 55.803 -0.018 0.000 0.832 124 Q CB -0.914 27.800 28.738 -0.040 0.000 0.899 124 Q HN 0.281 nan 8.270 nan 0.000 0.442 125 L N 1.079 122.309 121.223 0.012 0.000 2.187 125 L HA -0.184 4.156 4.340 0.000 0.000 0.213 125 L C 2.703 179.595 176.870 0.036 0.000 1.100 125 L CA 1.715 56.581 54.840 0.042 0.000 0.765 125 L CB -0.577 41.540 42.059 0.096 0.000 0.904 125 L HN 0.446 nan 8.230 nan 0.000 0.437 126 T N -0.684 113.884 114.554 0.024 0.000 2.652 126 T HA -0.205 4.145 4.350 0.000 0.000 0.267 126 T C 2.042 176.750 174.700 0.014 0.000 1.039 126 T CA 1.871 63.983 62.100 0.019 0.000 1.153 126 T CB -0.316 68.561 68.868 0.013 0.000 0.863 126 T HN 0.572 nan 8.240 nan 0.000 0.428 127 S N 0.353 116.057 115.700 0.007 0.000 2.447 127 S HA 0.207 4.677 4.470 0.000 0.000 0.233 127 S C 1.876 176.479 174.600 0.004 0.000 1.006 127 S CA 1.077 59.279 58.200 0.003 0.000 0.957 127 S CB -0.229 62.968 63.200 -0.004 0.000 0.773 127 S HN 0.801 nan 8.310 nan 0.000 0.507 128 G N -0.116 108.689 108.800 0.008 0.000 2.551 128 G HA2 0.074 4.034 3.960 0.000 0.000 0.186 128 G HA3 0.074 4.034 3.960 0.000 0.000 0.186 128 G C 0.329 175.231 174.900 0.004 0.000 1.002 128 G CA -0.202 44.905 45.100 0.012 0.000 0.723 128 G HN 0.917 nan 8.290 nan 0.000 0.481 129 G N -0.449 108.341 108.800 -0.017 0.000 2.543 129 G HA2 0.740 4.700 3.960 0.000 0.000 0.290 129 G HA3 0.740 4.700 3.960 0.000 0.000 0.290 129 G C 0.109 174.958 174.900 -0.084 0.000 1.310 129 G CA 0.082 45.152 45.100 -0.050 0.000 1.025 129 G HN 1.671 nan 8.290 nan 0.000 0.502 130 A N -0.246 122.469 122.820 -0.175 0.000 2.913 130 A HA 0.552 4.872 4.320 0.000 0.000 0.284 130 A C -0.283 177.057 177.584 -0.407 0.000 1.273 130 A CA -0.384 51.444 52.037 -0.348 0.000 0.899 130 A CB 0.179 18.852 19.000 -0.544 0.000 1.444 130 A HN 0.668 nan 8.150 nan 0.000 0.586 131 S N 0.803 116.319 115.700 -0.306 0.000 2.438 131 S HA 0.503 4.973 4.470 0.000 0.000 0.293 131 S C 0.179 174.575 174.600 -0.340 0.000 1.141 131 S CA -0.417 57.603 58.200 -0.298 0.000 1.080 131 S CB 1.314 64.399 63.200 -0.192 0.000 0.978 131 S HN 0.577 nan 8.310 nan 0.000 0.479 132 V N 4.894 124.542 119.914 -0.444 0.000 2.407 132 V HA 0.359 4.479 4.120 0.000 0.000 0.278 132 V C 0.302 176.235 176.094 -0.269 0.000 1.037 132 V CA -0.522 61.516 62.300 -0.437 0.000 0.900 132 V CB 1.216 32.645 31.823 -0.657 0.000 0.983 132 V HN 0.673 nan 8.190 nan 0.000 0.459 133 V N 3.275 123.121 119.914 -0.113 0.000 3.096 133 V HA 0.648 4.768 4.120 0.000 0.000 0.319 133 V C -0.040 176.113 176.094 0.099 0.000 1.082 133 V CA -0.576 61.688 62.300 -0.059 0.000 1.022 133 V CB 1.885 33.541 31.823 -0.278 0.000 1.103 133 V HN 1.007 nan 8.190 nan 0.000 0.455 134 c N 2.268 120.821 118.600 -0.078 0.000 3.094 134 c HA 0.581 5.151 4.570 0.000 0.000 0.414 134 c C -1.839 172.199 174.090 -0.087 0.000 0.993 134 c CA -0.624 55.679 56.329 -0.044 0.000 1.217 134 c CB 0.147 42.670 42.510 0.022 0.000 1.603 134 c HN 0.624 nan 8.230 nan 0.000 0.564 135 F N 6.616 126.674 119.950 0.181 0.000 2.325 135 F HA 0.466 4.993 4.527 0.000 0.000 0.369 135 F C 0.205 176.054 175.800 0.082 0.000 1.095 135 F CA -1.175 56.893 58.000 0.114 0.000 1.082 135 F CB 1.098 40.179 39.000 0.135 0.000 1.289 135 F HN 0.322 nan 8.300 nan 0.000 0.462 136 L N 5.118 126.482 121.223 0.235 0.000 2.334 136 L HA 0.266 4.606 4.340 0.000 0.000 0.286 136 L C -0.142 176.935 176.870 0.346 0.000 1.108 136 L CA 0.242 55.172 54.840 0.151 0.000 0.875 136 L CB -0.315 41.733 42.059 -0.018 0.000 1.246 136 L HN 0.543 nan 8.230 nan 0.000 0.439 137 N N 2.934 121.816 118.700 0.303 0.000 2.443 137 N HA 0.221 4.961 4.740 0.000 0.000 0.293 137 N C -0.244 175.462 175.510 0.327 0.000 1.159 137 N CA -0.764 52.454 53.050 0.280 0.000 0.904 137 N CB 1.012 39.585 38.487 0.144 0.000 1.214 137 N HN 0.330 nan 8.380 nan 0.000 0.513 138 N N 0.258 119.043 118.700 0.141 0.000 2.631 138 N HA -0.226 4.514 4.740 0.000 0.000 0.303 138 N C -1.383 174.238 175.510 0.185 0.000 1.241 138 N CA 0.997 54.079 53.050 0.054 0.000 0.725 138 N CB -1.160 37.355 38.487 0.047 0.000 0.989 138 N HN 0.436 nan 8.380 nan 0.000 0.548 139 F N -0.787 119.231 119.950 0.113 0.000 2.745 139 F HA 0.819 5.346 4.527 0.000 0.000 0.316 139 F C -1.057 174.944 175.800 0.335 0.000 1.155 139 F CA -1.410 56.669 58.000 0.133 0.000 0.937 139 F CB 1.445 40.413 39.000 -0.053 0.000 1.361 139 F HN 0.105 nan 8.300 nan 0.000 0.472 140 Y N 1.572 122.131 120.300 0.432 0.000 2.465 140 Y HA 0.476 5.026 4.550 -0.000 0.000 0.323 140 Y C -3.004 173.139 175.900 0.405 0.000 1.191 140 Y CA -1.739 56.596 58.100 0.391 0.000 1.082 140 Y CB 2.248 40.832 38.460 0.207 0.000 1.334 140 Y HN 0.573 nan 8.280 nan 0.000 0.449 141 P HA 0.083 nan 4.420 nan 0.000 0.275 141 P C -0.259 177.088 177.300 0.078 0.000 1.270 141 P CA -0.001 62.828 63.100 -0.452 0.000 0.791 141 P CB 1.233 32.726 31.700 -0.346 0.000 1.089 142 K N -0.046 120.265 120.400 -0.148 0.000 2.296 142 K HA -0.030 4.290 4.320 0.000 0.000 0.200 142 K C -0.217 176.439 176.600 0.094 0.000 1.048 142 K CA 0.786 56.995 56.287 -0.130 0.000 0.966 142 K CB -1.228 30.846 32.500 -0.710 0.000 0.754 142 K HN 0.345 nan 8.250 nan 0.000 0.466 143 D N 0.879 121.281 120.400 0.002 0.000 2.402 143 D HA 0.090 4.730 4.640 0.000 0.000 0.268 143 D C -0.397 175.937 176.300 0.056 0.000 1.294 143 D CA 0.827 54.816 54.000 -0.018 0.000 0.945 143 D CB 0.175 40.911 40.800 -0.105 0.000 1.112 143 D HN 0.242 nan 8.370 nan 0.000 0.517 144 I N 2.139 122.777 120.570 0.114 0.000 2.771 144 I HA 0.284 4.454 4.170 0.000 0.000 0.291 144 I C -1.954 174.228 176.117 0.108 0.000 1.527 144 I CA -0.733 60.642 61.300 0.125 0.000 1.024 144 I CB 1.797 39.848 38.000 0.085 0.000 1.388 144 I HN 0.255 nan 8.210 nan 0.000 0.447 145 N N 5.463 124.195 118.700 0.053 0.000 2.225 145 N HA 0.740 5.480 4.740 0.000 0.000 0.298 145 N C -1.495 174.014 175.510 -0.001 0.000 1.076 145 N CA -0.533 52.552 53.050 0.059 0.000 0.792 145 N CB 2.313 40.826 38.487 0.044 0.000 1.498 145 N HN 0.455 nan 8.380 nan 0.000 0.474 146 V N -0.336 119.575 119.914 -0.005 0.000 2.850 146 V HA 0.740 4.860 4.120 0.000 0.000 0.315 146 V C -0.512 175.536 176.094 -0.076 0.000 1.064 146 V CA -0.615 61.627 62.300 -0.097 0.000 0.979 146 V CB 1.537 33.262 31.823 -0.162 0.000 1.039 146 V HN 0.641 nan 8.190 nan 0.000 0.452 147 K N 2.029 122.336 120.400 -0.155 0.000 2.502 147 K HA 0.475 4.795 4.320 0.000 0.000 0.257 147 K C -2.104 174.420 176.600 -0.127 0.000 0.938 147 K CA -0.263 55.985 56.287 -0.065 0.000 0.819 147 K CB 2.824 35.305 32.500 -0.031 0.000 1.333 147 K HN 0.827 nan 8.250 nan 0.000 0.434 148 W N 2.868 124.184 121.300 0.026 0.000 2.391 148 W HA 0.315 4.975 4.660 -0.000 0.000 0.312 148 W C -0.276 176.265 176.519 0.037 0.000 1.003 148 W CA -0.638 56.733 57.345 0.042 0.000 1.375 148 W CB 1.338 30.828 29.460 0.051 0.000 1.253 148 W HN 0.209 nan 8.180 nan 0.000 0.416 149 K N 5.019 125.601 120.400 0.303 0.000 2.187 149 K HA 0.057 4.377 4.320 0.000 0.000 0.242 149 K C 1.051 177.755 176.600 0.174 0.000 1.179 149 K CA -0.258 56.130 56.287 0.168 0.000 1.097 149 K CB 0.112 32.665 32.500 0.088 0.000 1.634 149 K HN 0.515 nan 8.250 nan 0.000 0.335 150 I N -1.418 119.242 120.570 0.151 0.000 2.423 150 I HA -0.168 4.002 4.170 0.000 0.000 0.254 150 I C 0.467 176.338 176.117 -0.410 0.000 1.151 150 I CA 1.292 62.590 61.300 -0.004 0.000 1.421 150 I CB -0.210 37.805 38.000 0.026 0.000 1.079 150 I HN 0.363 nan 8.210 nan 0.000 0.431 151 D N -0.659 119.614 120.400 -0.213 0.000 4.049 151 D HA 0.348 4.988 4.640 0.000 0.000 0.241 151 D C 0.717 176.967 176.300 -0.085 0.000 1.472 151 D CA 0.654 54.538 54.000 -0.195 0.000 0.879 151 D CB -0.073 40.621 40.800 -0.176 0.000 1.386 151 D HN 0.383 nan 8.370 nan 0.000 0.813 152 G N 0.245 109.014 108.800 -0.050 0.000 2.812 152 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 152 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 152 G C 0.413 175.310 174.900 -0.004 0.000 1.275 152 G CA 0.140 45.227 45.100 -0.021 0.000 0.769 152 G HN 0.549 nan 8.290 nan 0.000 0.527 153 S N 2.636 118.330 115.700 -0.011 0.000 2.474 153 S HA 0.454 4.924 4.470 0.000 0.000 0.276 153 S C 0.362 174.980 174.600 0.030 0.000 1.227 153 S CA 0.223 58.425 58.200 0.004 0.000 1.050 153 S CB 1.083 64.278 63.200 -0.008 0.000 0.939 153 S HN 0.676 nan 8.310 nan 0.000 0.490 154 E N 2.774 123.002 120.200 0.047 0.000 1.795 154 E HA 0.021 4.371 4.350 0.000 0.000 0.261 154 E C -0.027 176.622 176.600 0.082 0.000 1.238 154 E CA -0.232 56.217 56.400 0.083 0.000 1.001 154 E CB 0.057 29.797 29.700 0.066 0.000 1.065 154 E HN 0.363 nan 8.360 nan 0.000 0.418 155 R N 3.517 124.072 120.500 0.092 0.000 2.609 155 R HA -0.025 4.315 4.340 0.000 0.000 0.271 155 R C -0.172 176.180 176.300 0.086 0.000 1.403 155 R CA 0.005 56.143 56.100 0.063 0.000 1.138 155 R CB 0.162 30.477 30.300 0.025 0.000 1.142 155 R HN 0.590 nan 8.270 nan 0.000 0.559 156 Q N 2.049 121.897 119.800 0.080 0.000 3.047 156 Q HA -0.059 4.281 4.340 0.000 0.000 0.273 156 Q C 0.217 176.255 176.000 0.064 0.000 1.243 156 Q CA -0.002 55.853 55.803 0.087 0.000 0.929 156 Q CB 0.026 28.808 28.738 0.073 0.000 1.721 156 Q HN 0.531 nan 8.270 nan 0.000 0.471 157 N N 0.059 118.790 118.700 0.052 0.000 2.528 157 N HA 0.047 4.787 4.740 0.000 0.000 0.208 157 N C 0.813 176.336 175.510 0.021 0.000 1.218 157 N CA 0.432 53.500 53.050 0.029 0.000 1.112 157 N CB 0.106 38.599 38.487 0.010 0.000 1.423 157 N HN 0.328 nan 8.380 nan 0.000 0.497 158 G N 1.734 110.530 108.800 -0.008 0.000 3.452 158 G HA2 0.309 4.269 3.960 0.000 0.000 0.258 158 G HA3 0.309 4.269 3.960 0.000 0.000 0.258 158 G C -0.310 174.573 174.900 -0.027 0.000 1.305 158 G CA -0.164 44.922 45.100 -0.023 0.000 1.514 158 G HN 0.171 nan 8.290 nan 0.000 0.593 159 V N 2.128 122.056 119.914 0.024 0.000 2.368 159 V HA 0.257 4.377 4.120 0.000 0.000 0.266 159 V C -0.251 175.883 176.094 0.067 0.000 1.045 159 V CA -0.877 61.466 62.300 0.071 0.000 0.899 159 V CB 1.152 33.089 31.823 0.190 0.000 1.006 159 V HN 0.092 nan 8.190 nan 0.000 0.470 160 L N 5.329 126.576 121.223 0.040 0.000 2.272 160 L HA 0.559 4.899 4.340 0.000 0.000 0.289 160 L C -0.206 176.652 176.870 -0.019 0.000 1.032 160 L CA -0.177 54.677 54.840 0.023 0.000 0.810 160 L CB 0.952 43.017 42.059 0.010 0.000 1.205 160 L HN 0.631 nan 8.230 nan 0.000 0.422 161 N N 1.422 120.070 118.700 -0.087 0.000 2.284 161 N HA 0.683 5.423 4.740 0.000 0.000 0.300 161 N C -0.800 174.413 175.510 -0.495 0.000 1.047 161 N CA -0.555 52.266 53.050 -0.381 0.000 0.821 161 N CB 2.168 40.285 38.487 -0.616 0.000 1.337 161 N HN 0.537 nan 8.380 nan 0.000 0.482 162 S N -0.108 115.270 115.700 -0.536 0.000 2.547 162 S HA 0.599 5.069 4.470 0.000 0.000 0.281 162 S C -1.076 173.368 174.600 -0.259 0.000 1.118 162 S CA -1.029 57.067 58.200 -0.174 0.000 0.947 162 S CB 1.531 64.735 63.200 0.007 0.000 1.053 162 S HN 0.456 nan 8.310 nan 0.000 0.482 163 W N 0.678 122.033 121.300 0.092 0.000 2.630 163 W HA 0.549 5.209 4.660 0.000 0.000 0.365 163 W C -0.335 176.242 176.519 0.097 0.000 1.270 163 W CA -0.889 56.522 57.345 0.110 0.000 1.291 163 W CB 1.784 31.302 29.460 0.096 0.000 1.440 163 W HN 0.487 nan 8.180 nan 0.000 0.652 164 T N 0.867 115.642 114.554 0.368 0.000 2.807 164 T HA 0.075 4.425 4.350 0.000 0.000 0.279 164 T C 0.234 175.118 174.700 0.307 0.000 0.993 164 T CA -0.399 61.841 62.100 0.233 0.000 0.970 164 T CB 2.026 70.964 68.868 0.117 0.000 0.950 164 T HN 0.236 nan 8.240 nan 0.000 0.441 165 D N 1.823 122.342 120.400 0.198 0.000 1.865 165 D HA 0.023 4.663 4.640 0.000 0.000 0.279 165 D C 0.272 176.609 176.300 0.062 0.000 1.015 165 D CA 1.283 55.399 54.000 0.194 0.000 0.925 165 D CB 0.422 41.285 40.800 0.104 0.000 1.252 165 D HN 0.303 nan 8.370 nan 0.000 0.480 166 Q N 0.032 119.799 119.800 -0.055 0.000 2.397 166 Q HA 0.281 4.621 4.340 0.000 0.000 0.275 166 Q C -1.493 174.421 176.000 -0.142 0.000 1.090 166 Q CA -0.656 55.026 55.803 -0.200 0.000 0.809 166 Q CB 1.792 30.446 28.738 -0.140 0.000 1.362 166 Q HN 0.330 nan 8.270 nan 0.000 0.431 167 D N -0.463 119.830 120.400 -0.179 0.000 2.389 167 D HA 0.074 4.714 4.640 0.000 0.000 0.247 167 D C 0.499 176.746 176.300 -0.088 0.000 1.128 167 D CA 0.361 54.288 54.000 -0.122 0.000 0.884 167 D CB 0.965 41.686 40.800 -0.131 0.000 1.194 167 D HN 0.345 nan 8.370 nan 0.000 0.441 168 S N 2.773 118.434 115.700 -0.065 0.000 2.440 168 S HA -0.116 4.354 4.470 0.000 0.000 0.238 168 S C 1.382 175.953 174.600 -0.049 0.000 1.010 168 S CA 0.845 59.016 58.200 -0.049 0.000 0.972 168 S CB 0.005 63.181 63.200 -0.039 0.000 0.774 168 S HN 0.452 nan 8.310 nan 0.000 0.501 169 K N 0.251 120.617 120.400 -0.057 0.000 2.477 169 K HA 0.357 4.677 4.320 0.000 0.000 0.208 169 K C -0.767 175.793 176.600 -0.066 0.000 1.117 169 K CA 0.196 56.451 56.287 -0.053 0.000 1.039 169 K CB 0.702 33.175 32.500 -0.045 0.000 0.937 169 K HN 0.264 nan 8.250 nan 0.000 0.570 170 D N -1.569 118.779 120.400 -0.087 0.000 2.710 170 D HA 0.114 4.754 4.640 0.000 0.000 0.276 170 D C -1.236 174.971 176.300 -0.155 0.000 1.267 170 D CA -0.294 53.641 54.000 -0.110 0.000 0.772 170 D CB 1.170 41.909 40.800 -0.101 0.000 1.299 170 D HN -0.120 nan 8.370 nan 0.000 0.421 171 S N 0.346 115.933 115.700 -0.188 0.000 3.940 171 S HA 0.533 5.003 4.470 0.000 0.000 0.210 171 S C -0.378 174.052 174.600 -0.283 0.000 1.419 171 S CA -0.554 57.494 58.200 -0.254 0.000 0.912 171 S CB -0.663 62.372 63.200 -0.275 0.000 1.489 171 S HN 0.453 nan 8.310 nan 0.000 0.469 172 T N -0.351 114.005 114.554 -0.329 0.000 2.971 172 T HA 0.600 4.950 4.350 0.000 0.000 0.304 172 T C -0.814 173.610 174.700 -0.460 0.000 1.038 172 T CA -0.690 61.230 62.100 -0.300 0.000 1.007 172 T CB 0.488 69.265 68.868 -0.152 0.000 1.055 172 T HN 0.328 nan 8.240 nan 0.000 0.451 173 Y N 0.943 121.019 120.300 -0.373 0.000 2.458 173 Y HA 0.793 5.343 4.550 -0.000 0.000 0.322 173 Y C 1.054 176.444 175.900 -0.850 0.000 1.259 173 Y CA -0.592 57.208 58.100 -0.500 0.000 1.302 173 Y CB 1.741 39.925 38.460 -0.460 0.000 1.314 173 Y HN 0.858 nan 8.280 nan 0.000 0.509 174 S N 0.680 116.254 115.700 -0.210 0.000 2.790 174 S HA 0.824 5.294 4.470 0.000 0.000 0.292 174 S C -1.199 173.563 174.600 0.269 0.000 1.197 174 S CA -0.998 57.246 58.200 0.073 0.000 0.851 174 S CB 2.287 65.512 63.200 0.042 0.000 1.217 174 S HN 0.650 nan 8.310 nan 0.000 0.526 175 M N -0.205 119.535 119.600 0.233 0.000 2.918 175 M HA 0.581 5.061 4.480 0.000 0.000 0.272 175 M C -1.424 174.913 176.300 0.061 0.000 1.082 175 M CA -0.755 54.572 55.300 0.046 0.000 0.799 175 M CB 1.283 33.801 32.600 -0.137 0.000 1.659 175 M HN 0.685 nan 8.290 nan 0.000 0.533 176 S N 0.547 116.232 115.700 -0.026 0.000 2.726 176 S HA 0.860 5.330 4.470 0.000 0.000 0.308 176 S C -0.427 174.159 174.600 -0.023 0.000 1.115 176 S CA -0.078 58.198 58.200 0.127 0.000 0.965 176 S CB 2.061 65.378 63.200 0.194 0.000 1.145 176 S HN 1.150 nan 8.310 nan 0.000 0.532 177 S N 0.772 116.514 115.700 0.070 0.000 2.605 177 S HA 0.303 4.773 4.470 0.000 0.000 0.142 177 S C -0.883 173.883 174.600 0.277 0.000 1.452 177 S CA -0.549 57.728 58.200 0.128 0.000 1.240 177 S CB -0.386 62.881 63.200 0.112 0.000 1.538 177 S HN 0.776 nan 8.310 nan 0.000 0.394 178 T N 3.815 118.435 114.554 0.110 0.000 2.961 178 T HA 0.109 4.459 4.350 0.000 0.000 0.270 178 T C 0.386 175.054 174.700 -0.054 0.000 0.926 178 T CA -0.045 62.069 62.100 0.023 0.000 1.112 178 T CB -0.085 68.775 68.868 -0.013 0.000 0.926 178 T HN 0.530 nan 8.240 nan 0.000 0.612 179 L N 5.329 126.425 121.223 -0.212 0.000 2.384 179 L HA 0.151 4.491 4.340 0.000 0.000 0.258 179 L C 0.037 176.689 176.870 -0.363 0.000 1.266 179 L CA 0.127 54.718 54.840 -0.415 0.000 1.162 179 L CB -1.130 40.246 42.059 -1.139 0.000 1.375 179 L HN 0.471 nan 8.230 nan 0.000 0.420 180 T N 4.810 119.235 114.554 -0.214 0.000 2.761 180 T HA 0.197 4.547 4.350 0.000 0.000 0.287 180 T C 0.259 174.847 174.700 -0.186 0.000 0.931 180 T CA 0.308 62.293 62.100 -0.190 0.000 1.164 180 T CB 0.809 69.606 68.868 -0.118 0.000 0.876 180 T HN 0.473 nan 8.240 nan 0.000 0.534 181 L N 2.575 123.658 121.223 -0.234 0.000 2.286 181 L HA 0.701 5.041 4.340 0.000 0.000 0.265 181 L C 0.450 177.227 176.870 -0.155 0.000 1.012 181 L CA -0.743 53.982 54.840 -0.192 0.000 0.818 181 L CB 2.331 44.235 42.059 -0.259 0.000 1.337 181 L HN 0.498 nan 8.230 nan 0.000 0.438 182 T N -0.291 114.216 114.554 -0.078 0.000 2.895 182 T HA 0.194 4.544 4.350 0.000 0.000 0.283 182 T C 0.697 175.414 174.700 0.028 0.000 1.014 182 T CA -0.468 61.612 62.100 -0.033 0.000 1.037 182 T CB 1.529 70.397 68.868 -0.000 0.000 1.006 182 T HN 0.692 nan 8.240 nan 0.000 0.468 183 K N 1.815 122.250 120.400 0.058 0.000 2.147 183 K HA -0.047 4.273 4.320 0.000 0.000 0.205 183 K C 0.215 176.913 176.600 0.163 0.000 1.049 183 K CA 1.105 57.497 56.287 0.174 0.000 0.936 183 K CB 0.071 32.654 32.500 0.138 0.000 0.722 183 K HN 0.639 nan 8.250 nan 0.000 0.446 184 D N 1.519 121.977 120.400 0.097 0.000 2.801 184 D HA -0.025 4.615 4.640 0.000 0.000 0.232 184 D C 0.418 176.777 176.300 0.097 0.000 1.128 184 D CA 0.417 54.465 54.000 0.080 0.000 1.003 184 D CB 0.740 41.569 40.800 0.049 0.000 1.110 184 D HN 0.245 nan 8.370 nan 0.000 0.477 185 E N -0.364 119.928 120.200 0.152 0.000 1.167 185 E HA -0.121 4.229 4.350 0.000 0.000 0.205 185 E C -0.095 176.714 176.600 0.348 0.000 0.977 185 E CA -0.171 56.351 56.400 0.204 0.000 0.902 185 E CB -0.149 29.638 29.700 0.146 0.000 4.818 185 E HN 0.242 nan 8.360 nan 0.000 0.613 186 Y N 2.489 122.877 120.300 0.146 0.000 2.555 186 Y HA 0.135 4.685 4.550 0.000 0.000 0.447 186 Y C 1.640 177.614 175.900 0.124 0.000 1.389 186 Y CA 1.569 59.781 58.100 0.186 0.000 2.017 186 Y CB 0.259 38.775 38.460 0.094 0.000 1.787 186 Y HN 0.032 nan 8.280 nan 0.000 0.655 187 E N -3.153 116.890 120.200 -0.261 0.000 4.795 187 E HA -0.336 4.014 4.350 0.000 0.000 0.162 187 E C 0.752 177.210 176.600 -0.236 0.000 1.142 187 E CA 2.017 58.244 56.400 -0.288 0.000 2.419 187 E CB -1.747 27.880 29.700 -0.122 0.000 1.740 187 E HN 0.686 nan 8.360 nan 0.000 0.493 188 R N 2.036 122.397 120.500 -0.233 0.000 2.523 188 R HA 0.463 4.803 4.340 0.000 0.000 0.223 188 R C 0.933 176.998 176.300 -0.390 0.000 1.280 188 R CA 0.715 56.566 56.100 -0.415 0.000 1.047 188 R CB -0.866 29.036 30.300 -0.664 0.000 1.650 188 R HN 0.436 nan 8.270 nan 0.000 0.545 189 H N -1.552 117.467 119.070 -0.084 0.000 1.461 189 H HA -0.161 4.395 4.556 0.000 0.000 0.092 189 H C -0.562 174.626 175.328 -0.234 0.000 1.699 189 H CA 0.746 56.694 56.048 -0.166 0.000 1.897 189 H CB -0.825 28.813 29.762 -0.206 0.000 2.252 189 H HN 0.870 nan 8.280 nan 0.000 0.960 190 N N -1.485 117.065 118.700 -0.250 0.000 3.501 190 N HA 0.028 4.768 4.740 0.000 0.000 0.235 190 N C -0.976 174.319 175.510 -0.358 0.000 1.442 190 N CA 0.280 53.154 53.050 -0.294 0.000 0.872 190 N CB 1.093 39.480 38.487 -0.167 0.000 1.414 190 N HN 0.662 nan 8.380 nan 0.000 0.485 191 S N 0.371 115.928 115.700 -0.239 0.000 3.559 191 S HA -0.232 4.238 4.470 0.000 0.000 0.369 191 S C -0.607 173.974 174.600 -0.031 0.000 0.987 191 S CA 0.461 58.593 58.200 -0.113 0.000 1.187 191 S CB -2.013 61.146 63.200 -0.069 0.000 0.914 191 S HN 0.391 nan 8.310 nan 0.000 0.480 192 Y N 1.456 121.756 120.300 0.000 0.000 2.802 192 Y HA 0.139 4.689 4.550 0.000 0.000 0.351 192 Y C 1.386 177.509 175.900 0.372 0.000 1.237 192 Y CA 0.205 58.437 58.100 0.220 0.000 1.599 192 Y CB -0.076 38.554 38.460 0.283 0.000 1.214 192 Y HN 0.148 nan 8.280 nan 0.000 0.520 193 T N 3.425 118.220 114.554 0.402 0.000 2.758 193 T HA 0.161 4.511 4.350 0.000 0.000 0.285 193 T C -0.518 174.228 174.700 0.078 0.000 0.981 193 T CA -0.650 61.586 62.100 0.226 0.000 0.965 193 T CB 0.593 69.517 68.868 0.092 0.000 0.927 193 T HN 0.745 nan 8.240 nan 0.000 0.448 194 c N 5.191 123.633 118.600 -0.263 0.000 2.227 194 c HA 0.383 4.953 4.570 0.000 0.000 0.333 194 c C 0.629 174.434 174.090 -0.475 0.000 1.145 194 c CA -0.624 55.150 56.329 -0.924 0.000 1.643 194 c CB -1.736 40.041 42.510 -1.222 0.000 2.185 194 c HN 0.961 nan 8.230 nan 0.000 0.497 195 E N 3.943 123.924 120.200 -0.365 0.000 2.197 195 E HA 0.635 4.985 4.350 0.000 0.000 0.281 195 E C -0.575 175.902 176.600 -0.205 0.000 0.995 195 E CA -0.282 55.992 56.400 -0.209 0.000 0.808 195 E CB 1.244 30.875 29.700 -0.114 0.000 1.093 195 E HN 0.852 nan 8.360 nan 0.000 0.394 196 A N 3.197 125.924 122.820 -0.156 0.000 2.343 196 A HA 0.409 4.729 4.320 0.000 0.000 0.308 196 A C -0.579 176.962 177.584 -0.072 0.000 1.092 196 A CA -0.817 51.141 52.037 -0.131 0.000 0.751 196 A CB 1.336 20.232 19.000 -0.173 0.000 1.203 196 A HN 0.639 nan 8.150 nan 0.000 0.452 197 T N 0.663 115.192 114.554 -0.042 0.000 2.811 197 T HA 0.547 4.897 4.350 0.000 0.000 0.309 197 T C -0.364 174.347 174.700 0.019 0.000 1.005 197 T CA -0.110 61.982 62.100 -0.015 0.000 0.955 197 T CB -0.025 68.832 68.868 -0.018 0.000 0.970 197 T HN 0.741 nan 8.240 nan 0.000 0.496 198 H N 1.281 120.298 119.070 -0.088 0.000 2.834 198 H HA 0.528 5.084 4.556 0.000 0.000 0.369 198 H C -0.073 175.226 175.328 -0.048 0.000 1.174 198 H CA -0.984 55.010 56.048 -0.090 0.000 1.165 198 H CB 1.458 31.132 29.762 -0.146 0.000 1.820 198 H HN 0.519 nan 8.280 nan 0.000 0.558 199 K N 1.154 121.270 120.400 -0.474 0.000 2.234 199 K HA 0.182 4.502 4.320 0.000 0.000 0.251 199 K C 0.152 176.744 176.600 -0.013 0.000 1.011 199 K CA 1.097 57.249 56.287 -0.224 0.000 0.889 199 K CB 0.289 32.618 32.500 -0.285 0.000 1.011 199 K HN 0.953 nan 8.250 nan 0.000 0.505 200 T N -0.512 114.044 114.554 0.002 0.000 14.075 200 T HA -0.291 4.059 4.350 0.000 0.000 0.419 200 T C 1.553 176.271 174.700 0.030 0.000 1.441 200 T CA 1.007 63.130 62.100 0.038 0.000 2.336 200 T CB -1.514 67.405 68.868 0.085 0.000 2.763 200 T HN 0.592 nan 8.240 nan 0.000 0.307 201 S N 1.490 117.214 115.700 0.041 0.000 2.409 201 S HA -0.249 4.221 4.470 0.000 0.000 0.237 201 S C 1.779 176.386 174.600 0.013 0.000 1.060 201 S CA 3.203 61.418 58.200 0.026 0.000 1.052 201 S CB -0.931 62.285 63.200 0.025 0.000 0.871 201 S HN 0.990 nan 8.310 nan 0.000 0.465 202 T N -0.332 114.226 114.554 0.007 0.000 12.493 202 T HA -0.211 4.139 4.350 0.000 0.000 0.412 202 T C 0.423 175.121 174.700 -0.003 0.000 1.492 202 T CA 1.529 63.629 62.100 -0.001 0.000 2.445 202 T CB -1.286 67.582 68.868 0.000 0.000 2.784 202 T HN 0.463 nan 8.240 nan 0.000 0.755 203 S N 3.514 119.214 115.700 -0.001 0.000 2.439 203 S HA 0.464 4.934 4.470 0.000 0.000 0.282 203 S C -2.359 172.237 174.600 -0.008 0.000 1.170 203 S CA -0.909 57.289 58.200 -0.004 0.000 1.054 203 S CB 1.076 64.275 63.200 -0.003 0.000 0.956 203 S HN 0.276 nan 8.310 nan 0.000 0.490 204 P HA -0.004 nan 4.420 nan 0.000 0.259 204 P C -0.139 177.142 177.300 -0.032 0.000 1.163 204 P CA 0.071 63.157 63.100 -0.024 0.000 0.760 204 P CB 0.200 31.883 31.700 -0.029 0.000 0.762 205 I N 4.959 125.505 120.570 -0.040 0.000 2.533 205 I HA 0.209 4.379 4.170 0.000 0.000 0.284 205 I C -0.030 176.043 176.117 -0.073 0.000 1.109 205 I CA -0.048 61.222 61.300 -0.049 0.000 1.412 205 I CB 0.239 38.205 38.000 -0.057 0.000 1.396 205 I HN 0.132 nan 8.210 nan 0.000 0.543 206 V N 3.919 123.797 119.914 -0.061 0.000 3.130 206 V HA 0.733 4.853 4.120 0.000 0.000 0.310 206 V C -1.131 174.931 176.094 -0.052 0.000 1.158 206 V CA -0.917 61.339 62.300 -0.073 0.000 1.029 206 V CB 2.126 33.919 31.823 -0.050 0.000 1.057 206 V HN 0.688 nan 8.190 nan 0.000 0.436 207 K N 1.060 121.430 120.400 -0.050 0.000 2.565 207 K HA 0.679 4.999 4.320 0.000 0.000 0.249 207 K C -0.848 175.786 176.600 0.056 0.000 0.958 207 K CA -0.034 56.245 56.287 -0.012 0.000 0.806 207 K CB 1.980 34.455 32.500 -0.042 0.000 1.194 207 K HN 0.982 nan 8.250 nan 0.000 0.434 208 S N 2.893 118.642 115.700 0.081 0.000 2.480 208 S HA 0.591 5.061 4.470 0.000 0.000 0.286 208 S C -1.250 173.486 174.600 0.227 0.000 1.180 208 S CA -0.573 57.710 58.200 0.138 0.000 1.075 208 S CB 0.183 63.428 63.200 0.076 0.000 0.996 208 S HN 0.437 nan 8.310 nan 0.000 0.487 209 F N 5.733 125.774 119.950 0.151 0.000 2.445 209 F HA 0.632 5.159 4.527 0.000 0.000 0.348 209 F C -0.788 175.132 175.800 0.200 0.000 1.125 209 F CA -1.271 56.822 58.000 0.155 0.000 0.983 209 F CB 0.354 39.463 39.000 0.182 0.000 1.198 209 F HN 0.474 nan 8.300 nan 0.000 0.436 210 N N 4.582 123.259 118.700 -0.038 0.000 2.472 210 N HA 0.558 5.298 4.740 0.000 0.000 0.289 210 N C 0.386 175.776 175.510 -0.200 0.000 1.156 210 N CA -0.647 52.288 53.050 -0.192 0.000 0.940 210 N CB 1.974 40.434 38.487 -0.045 0.000 1.200 210 N HN 0.786 nan 8.380 nan 0.000 0.511 211 R N 0.380 120.768 120.500 -0.186 0.000 3.007 211 R HA 0.175 4.515 4.340 0.000 0.000 0.162 211 R C 0.380 176.653 176.300 -0.045 0.000 1.083 211 R CA -0.041 56.012 56.100 -0.078 0.000 1.093 211 R CB -0.186 30.032 30.300 -0.136 0.000 1.305 211 R HN 0.718 nan 8.270 nan 0.000 0.511 212 N N 1.995 120.648 118.700 -0.079 0.000 2.535 212 N HA -0.081 4.659 4.740 0.000 0.000 0.203 212 N C -1.032 174.453 175.510 -0.042 0.000 1.301 212 N CA 0.571 53.584 53.050 -0.063 0.000 0.859 212 N CB 0.241 38.678 38.487 -0.083 0.000 1.055 212 N HN 0.385 nan 8.380 nan 0.000 0.457 213 E N -0.733 119.449 120.200 -0.029 0.000 2.431 213 E HA 0.273 4.623 4.350 0.000 0.000 0.287 213 E C -1.846 174.754 176.600 -0.001 0.000 1.032 213 E CA -0.654 55.736 56.400 -0.017 0.000 0.839 213 E CB 0.919 30.604 29.700 -0.025 0.000 1.218 213 E HN 0.102 nan 8.360 nan 0.000 0.424 214 C N 0.000 119.305 119.300 0.008 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.031 59.018 0.022 0.000 1.963 214 C CB 0.000 27.761 27.740 0.035 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568