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 2gfb_1_C DATA FIRST_RESID 1 DATA SEQUENCE QIQMTQSPSS LSASLGERVS LTcRASQEIS GYLSWLQQKP DGTIKRLIYA DATA SEQUENCE ASTLDSGVPK RFSGSRSGSD YSLTISSLES EDFADYYcLQ YASSPYTFGG DATA SEQUENCE GTKLEILRGG 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.992 176.000 -0.013 0.000 1.003 1 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 1 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 2 I N 1.800 122.364 120.570 -0.011 0.000 2.385 2 I HA 0.348 4.517 4.170 -0.002 0.000 0.294 2 I C 0.270 176.387 176.117 -0.001 0.000 0.988 2 I CA -0.894 60.400 61.300 -0.010 0.000 1.265 2 I CB 1.378 39.365 38.000 -0.021 0.000 1.388 2 I HN 0.060 nan 8.210 nan 0.000 0.480 3 Q N 6.322 126.126 119.800 0.006 0.000 2.274 3 Q HA 0.432 4.771 4.340 -0.002 0.000 0.256 3 Q C -0.660 175.350 176.000 0.016 0.000 0.927 3 Q CA -0.474 55.340 55.803 0.018 0.000 0.939 3 Q CB 1.867 30.619 28.738 0.023 0.000 1.201 3 Q HN 0.421 nan 8.270 nan 0.000 0.426 4 M N 1.957 121.571 119.600 0.022 0.000 2.180 4 M HA 0.308 4.787 4.480 -0.002 0.000 0.350 4 M C -0.226 176.101 176.300 0.045 0.000 1.125 4 M CA -0.316 54.992 55.300 0.013 0.000 1.031 4 M CB 1.061 33.657 32.600 -0.006 0.000 1.623 4 M HN 0.278 nan 8.290 nan 0.000 0.451 5 T N 3.496 118.081 114.554 0.051 0.000 2.788 5 T HA 0.394 4.743 4.350 -0.002 0.000 0.296 5 T C -0.209 174.545 174.700 0.090 0.000 1.009 5 T CA -0.459 61.681 62.100 0.068 0.000 0.949 5 T CB 1.178 70.084 68.868 0.063 0.000 0.946 5 T HN 0.585 nan 8.240 nan 0.000 0.453 6 Q N 2.594 122.455 119.800 0.101 0.000 2.245 6 Q HA 0.657 4.996 4.340 -0.002 0.000 0.256 6 Q C -0.777 175.295 176.000 0.119 0.000 0.942 6 Q CA -0.639 55.248 55.803 0.141 0.000 0.896 6 Q CB 0.932 29.763 28.738 0.156 0.000 1.272 6 Q HN 0.742 nan 8.270 nan 0.000 0.442 7 S N 3.324 119.107 115.700 0.138 0.000 2.536 7 S HA 0.706 5.175 4.470 -0.002 0.000 0.271 7 S C -2.886 171.763 174.600 0.083 0.000 1.134 7 S CA -1.300 56.955 58.200 0.092 0.000 0.897 7 S CB 2.055 65.301 63.200 0.077 0.000 1.094 7 S HN 0.521 nan 8.310 nan 0.000 0.473 8 P HA 0.386 nan 4.420 nan 0.000 0.278 8 P C 0.339 177.659 177.300 0.033 0.000 1.258 8 P CA -0.601 62.521 63.100 0.036 0.000 0.811 8 P CB 1.002 32.715 31.700 0.022 0.000 1.063 9 S N -0.466 115.250 115.700 0.026 0.000 2.423 9 S HA 0.003 4.472 4.470 -0.002 0.000 0.231 9 S C 0.962 175.568 174.600 0.010 0.000 1.014 9 S CA 0.876 59.085 58.200 0.015 0.000 0.965 9 S CB -0.384 62.826 63.200 0.016 0.000 0.785 9 S HN 0.773 nan 8.310 nan 0.000 0.495 10 S N -0.019 115.692 115.700 0.020 0.000 2.587 10 S HA 0.720 5.189 4.470 -0.002 0.000 0.269 10 S C -1.544 173.078 174.600 0.036 0.000 1.154 10 S CA -1.276 56.942 58.200 0.030 0.000 0.824 10 S CB 1.694 64.914 63.200 0.033 0.000 1.118 10 S HN 0.488 nan 8.310 nan 0.000 0.462 11 L N -2.466 118.789 121.223 0.053 0.000 2.724 11 L HA 0.919 5.258 4.340 -0.002 0.000 0.258 11 L C -1.262 175.658 176.870 0.084 0.000 0.967 11 L CA -0.627 54.245 54.840 0.053 0.000 0.891 11 L CB 1.546 43.622 42.059 0.029 0.000 1.456 11 L HN 0.624 nan 8.230 nan 0.000 0.416 12 S N 0.749 116.500 115.700 0.086 0.000 2.472 12 S HA 0.977 5.446 4.470 -0.002 0.000 0.303 12 S C -0.442 174.209 174.600 0.085 0.000 1.099 12 S CA -0.043 58.228 58.200 0.119 0.000 1.077 12 S CB 1.599 64.887 63.200 0.146 0.000 1.031 12 S HN 1.104 nan 8.310 nan 0.000 0.487 13 A N 2.180 125.049 122.820 0.081 0.000 2.515 13 A HA 0.785 5.104 4.320 -0.002 0.000 0.298 13 A C -0.320 177.285 177.584 0.035 0.000 1.059 13 A CA -0.747 51.316 52.037 0.043 0.000 0.698 13 A CB 1.280 20.290 19.000 0.016 0.000 1.289 13 A HN 0.629 nan 8.150 nan 0.000 0.404 14 S N 1.061 116.770 115.700 0.015 0.000 2.592 14 S HA 0.467 4.937 4.470 -0.002 0.000 0.271 14 S C 0.414 175.006 174.600 -0.012 0.000 1.326 14 S CA -0.496 57.703 58.200 -0.003 0.000 1.024 14 S CB 0.336 63.531 63.200 -0.007 0.000 0.921 14 S HN 0.541 nan 8.310 nan 0.000 0.527 15 L N 1.599 122.810 121.223 -0.021 0.000 2.482 15 L HA 0.308 4.647 4.340 -0.002 0.000 0.273 15 L C 1.692 178.546 176.870 -0.027 0.000 1.228 15 L CA 0.566 55.394 54.840 -0.021 0.000 0.827 15 L CB -0.370 41.675 42.059 -0.025 0.000 1.099 15 L HN 1.038 nan 8.230 nan 0.000 0.494 16 G N 0.657 109.437 108.800 -0.034 0.000 2.253 16 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.251 16 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.251 16 G C 0.277 175.148 174.900 -0.047 0.000 0.998 16 G CA -0.012 45.065 45.100 -0.039 0.000 0.621 16 G HN 0.641 nan 8.290 nan 0.000 0.524 17 E N 0.166 120.337 120.200 -0.047 0.000 2.345 17 E HA 0.485 4.834 4.350 -0.002 0.000 0.259 17 E C 0.517 177.069 176.600 -0.080 0.000 1.117 17 E CA -0.727 55.642 56.400 -0.052 0.000 0.913 17 E CB 0.895 30.571 29.700 -0.039 0.000 1.057 17 E HN 0.347 nan 8.360 nan 0.000 0.432 18 R N 0.993 121.443 120.500 -0.083 0.000 2.404 18 R HA 0.399 4.738 4.340 -0.002 0.000 0.291 18 R C -1.308 174.922 176.300 -0.117 0.000 1.025 18 R CA -0.388 55.645 56.100 -0.111 0.000 0.991 18 R CB 0.862 31.105 30.300 -0.093 0.000 1.053 18 R HN 0.227 nan 8.270 nan 0.000 0.479 19 V N 2.487 122.303 119.914 -0.164 0.000 2.789 19 V HA 0.428 4.547 4.120 -0.002 0.000 0.311 19 V C -0.930 175.045 176.094 -0.198 0.000 1.073 19 V CA -0.701 61.499 62.300 -0.168 0.000 0.921 19 V CB 2.434 34.134 31.823 -0.204 0.000 1.009 19 V HN 0.865 nan 8.190 nan 0.000 0.426 20 S N 4.965 120.569 115.700 -0.161 0.000 2.647 20 S HA 0.705 5.174 4.470 -0.002 0.000 0.300 20 S C -0.764 173.747 174.600 -0.147 0.000 1.129 20 S CA -0.524 57.578 58.200 -0.163 0.000 1.029 20 S CB 1.147 64.289 63.200 -0.097 0.000 1.007 20 S HN 0.506 nan 8.310 nan 0.000 0.484 21 L N 2.702 123.786 121.223 -0.231 0.000 2.322 21 L HA 0.704 5.043 4.340 -0.002 0.000 0.279 21 L C -0.120 176.777 176.870 0.044 0.000 1.036 21 L CA -0.555 54.201 54.840 -0.141 0.000 0.807 21 L CB 1.725 43.594 42.059 -0.317 0.000 1.226 21 L HN 0.525 nan 8.230 nan 0.000 0.433 22 T N -0.051 114.652 114.554 0.248 0.000 2.886 22 T HA 0.435 4.784 4.350 -0.002 0.000 0.292 22 T C -0.949 173.986 174.700 0.392 0.000 1.012 22 T CA -0.444 61.860 62.100 0.340 0.000 0.982 22 T CB 1.674 70.650 68.868 0.179 0.000 1.018 22 T HN 0.491 nan 8.240 nan 0.000 0.451 23 c N 3.176 122.016 118.600 0.399 0.000 2.441 23 c HA 0.724 5.293 4.570 -0.002 0.000 0.318 23 c C 0.010 174.230 174.090 0.216 0.000 1.222 23 c CA -0.982 55.474 56.329 0.212 0.000 1.474 23 c CB 0.504 42.995 42.510 -0.031 0.000 2.125 23 c HN 1.024 nan 8.230 nan 0.000 0.479 24 R N 2.824 123.410 120.500 0.144 0.000 2.409 24 R HA 0.785 5.124 4.340 -0.002 0.000 0.313 24 R C -0.618 175.733 176.300 0.087 0.000 0.953 24 R CA -0.215 55.970 56.100 0.141 0.000 0.849 24 R CB 1.081 31.445 30.300 0.107 0.000 1.171 24 R HN 0.662 nan 8.270 nan 0.000 0.458 25 A N 2.170 125.045 122.820 0.092 0.000 2.354 25 A HA 0.249 4.568 4.320 -0.002 0.000 0.269 25 A C 1.184 178.790 177.584 0.036 0.000 1.109 25 A CA -0.340 51.716 52.037 0.031 0.000 0.800 25 A CB 0.926 19.922 19.000 -0.005 0.000 1.045 25 A HN 0.983 nan 8.150 nan 0.000 0.489 26 S N 0.833 116.544 115.700 0.018 0.000 2.474 26 S HA 0.002 4.472 4.470 -0.002 0.000 0.235 26 S C 0.577 175.185 174.600 0.013 0.000 0.997 26 S CA 1.059 59.270 58.200 0.017 0.000 0.949 26 S CB -0.486 62.721 63.200 0.012 0.000 0.766 26 S HN 1.005 nan 8.310 nan 0.000 0.517 27 Q N -1.219 118.586 119.800 0.008 0.000 2.687 27 Q HA 0.426 4.765 4.340 -0.002 0.000 0.295 27 Q C -1.596 174.405 176.000 0.002 0.000 0.920 27 Q CA -1.090 54.715 55.803 0.004 0.000 0.766 27 Q CB 0.442 29.176 28.738 -0.006 0.000 1.467 27 Q HN -0.045 nan 8.270 nan 0.000 0.415 28 E N 1.535 121.734 120.200 -0.002 0.000 2.502 28 E HA 0.026 4.375 4.350 -0.002 0.000 0.261 28 E C 0.290 176.862 176.600 -0.046 0.000 0.974 28 E CA 0.646 57.042 56.400 -0.006 0.000 0.936 28 E CB 0.549 30.239 29.700 -0.018 0.000 0.926 28 E HN 0.628 nan 8.360 nan 0.000 0.459 29 I N -0.717 119.820 120.570 -0.054 0.000 4.338 29 I HA 0.134 4.303 4.170 -0.002 0.000 0.329 29 I C 0.105 176.090 176.117 -0.220 0.000 1.378 29 I CA -0.445 60.768 61.300 -0.146 0.000 1.170 29 I CB 0.344 38.231 38.000 -0.188 0.000 1.206 29 I HN 0.197 nan 8.210 nan 0.000 0.432 30 S N 1.987 117.617 115.700 -0.118 0.000 3.581 30 S HA -0.176 4.293 4.470 -0.002 0.000 0.354 30 S C 1.373 175.928 174.600 -0.075 0.000 1.059 30 S CA 1.004 59.116 58.200 -0.147 0.000 1.060 30 S CB -2.006 60.990 63.200 -0.340 0.000 0.908 30 S HN 1.513 nan 8.310 nan 0.000 0.475 31 G N -0.717 108.161 108.800 0.129 0.000 2.179 31 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.260 31 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.260 31 G C -0.132 174.872 174.900 0.173 0.000 0.977 31 G CA 0.310 45.562 45.100 0.253 0.000 0.641 31 G HN 0.660 nan 8.290 nan 0.000 0.533 32 Y N 0.464 120.538 120.300 -0.377 0.000 2.623 32 Y HA 0.608 5.157 4.550 -0.002 0.000 0.341 32 Y C 0.667 176.068 175.900 -0.831 0.000 1.292 32 Y CA -1.151 56.386 58.100 -0.938 0.000 1.840 32 Y CB 0.028 37.802 38.460 -1.144 0.000 1.865 32 Y HN 0.248 nan 8.280 nan 0.000 0.440 33 L N 1.201 122.279 121.223 -0.241 0.000 2.431 33 L HA 0.613 4.952 4.340 -0.002 0.000 0.266 33 L C -0.733 176.151 176.870 0.024 0.000 0.978 33 L CA -0.173 54.527 54.840 -0.234 0.000 0.822 33 L CB 2.218 43.916 42.059 -0.600 0.000 1.310 33 L HN 0.168 nan 8.230 nan 0.000 0.409 34 S N 3.017 118.709 115.700 -0.013 0.000 2.638 34 S HA 0.679 5.148 4.470 -0.002 0.000 0.302 34 S C -1.693 172.883 174.600 -0.041 0.000 1.096 34 S CA -0.378 57.865 58.200 0.072 0.000 0.953 34 S CB 1.789 65.026 63.200 0.062 0.000 1.107 34 S HN 0.596 nan 8.310 nan 0.000 0.503 35 W N 2.023 123.424 121.300 0.169 0.000 2.554 35 W HA 0.620 5.279 4.660 -0.002 0.000 0.324 35 W C -0.978 175.653 176.519 0.186 0.000 1.018 35 W CA -0.567 56.901 57.345 0.206 0.000 1.243 35 W CB 0.857 30.446 29.460 0.215 0.000 1.345 35 W HN 0.327 nan 8.180 nan 0.000 0.441 36 L N 2.768 124.276 121.223 0.474 0.000 2.319 36 L HA 0.675 5.014 4.340 -0.002 0.000 0.267 36 L C -0.277 176.752 176.870 0.265 0.000 1.011 36 L CA -1.448 53.565 54.840 0.289 0.000 0.818 36 L CB 1.645 43.843 42.059 0.230 0.000 1.316 36 L HN 0.397 nan 8.230 nan 0.000 0.432 37 Q N 0.727 120.549 119.800 0.035 0.000 2.340 37 Q HA 0.433 4.772 4.340 -0.002 0.000 0.268 37 Q C -1.205 174.695 176.000 -0.167 0.000 1.031 37 Q CA -0.808 54.842 55.803 -0.255 0.000 0.804 37 Q CB 2.608 31.025 28.738 -0.536 0.000 1.286 37 Q HN 0.576 nan 8.270 nan 0.000 0.448 38 Q N 2.792 122.504 119.800 -0.148 0.000 2.400 38 Q HA 0.270 4.609 4.340 -0.002 0.000 0.255 38 Q C -1.113 174.787 176.000 -0.167 0.000 1.008 38 Q CA -0.655 55.081 55.803 -0.113 0.000 0.841 38 Q CB 1.034 29.738 28.738 -0.057 0.000 1.220 38 Q HN 0.495 nan 8.270 nan 0.000 0.474 39 K N 4.149 124.458 120.400 -0.152 0.000 2.276 39 K HA 0.103 4.422 4.320 -0.002 0.000 0.259 39 K C -1.842 174.684 176.600 -0.123 0.000 1.001 39 K CA -1.393 54.807 56.287 -0.145 0.000 0.927 39 K CB 0.616 33.063 32.500 -0.087 0.000 0.969 39 K HN 0.376 nan 8.250 nan 0.000 0.490 40 P HA -0.185 nan 4.420 nan 0.000 0.219 40 P C -0.245 177.039 177.300 -0.026 0.000 1.144 40 P CA 1.346 64.405 63.100 -0.067 0.000 0.806 40 P CB 0.088 31.805 31.700 0.028 0.000 0.771 41 D N -2.587 117.796 120.400 -0.027 0.000 2.325 41 D HA 0.124 4.763 4.640 -0.002 0.000 0.225 41 D C 1.380 177.660 176.300 -0.032 0.000 1.096 41 D CA 0.366 54.354 54.000 -0.020 0.000 0.844 41 D CB -0.753 40.039 40.800 -0.014 0.000 0.925 41 D HN 0.209 nan 8.370 nan 0.000 0.513 42 G N -0.230 108.542 108.800 -0.048 0.000 2.195 42 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.246 42 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.246 42 G C 0.404 175.264 174.900 -0.068 0.000 0.984 42 G CA 0.221 45.286 45.100 -0.058 0.000 0.633 42 G HN 0.421 nan 8.290 nan 0.000 0.525 43 T N 1.842 116.359 114.554 -0.062 0.000 2.769 43 T HA 0.475 4.824 4.350 -0.002 0.000 0.293 43 T C 0.810 175.465 174.700 -0.076 0.000 0.931 43 T CA 0.278 62.341 62.100 -0.061 0.000 1.139 43 T CB 0.763 69.600 68.868 -0.051 0.000 0.881 43 T HN 0.316 nan 8.240 nan 0.000 0.532 44 I N 4.160 124.686 120.570 -0.074 0.000 2.365 44 I HA 0.359 4.528 4.170 -0.002 0.000 0.291 44 I C 0.517 176.604 176.117 -0.050 0.000 1.004 44 I CA -0.330 60.926 61.300 -0.072 0.000 1.311 44 I CB 0.835 38.791 38.000 -0.073 0.000 1.401 44 I HN 0.302 nan 8.210 nan 0.000 0.491 45 K N 7.563 127.936 120.400 -0.044 0.000 2.601 45 K HA 0.338 4.657 4.320 -0.002 0.000 0.249 45 K C -0.832 175.758 176.600 -0.016 0.000 0.966 45 K CA -0.780 55.483 56.287 -0.041 0.000 0.827 45 K CB 1.747 34.211 32.500 -0.060 0.000 1.178 45 K HN 0.589 nan 8.250 nan 0.000 0.437 46 R N 3.877 124.373 120.500 -0.007 0.000 2.491 46 R HA 0.089 4.428 4.340 -0.002 0.000 0.283 46 R C 0.362 176.680 176.300 0.030 0.000 1.072 46 R CA -0.218 55.901 56.100 0.033 0.000 1.048 46 R CB 0.580 30.879 30.300 -0.001 0.000 0.983 46 R HN 0.481 nan 8.270 nan 0.000 0.450 47 L N 4.628 125.901 121.223 0.082 0.000 2.526 47 L HA 0.385 4.725 4.340 -0.002 0.000 0.210 47 L C 0.352 177.303 176.870 0.134 0.000 1.048 47 L CA 0.795 55.652 54.840 0.028 0.000 0.852 47 L CB 0.152 42.175 42.059 -0.060 0.000 1.128 47 L HN 0.594 nan 8.230 nan 0.000 0.482 48 I N -0.713 120.005 120.570 0.245 0.000 2.619 48 I HA 0.251 4.420 4.170 -0.002 0.000 0.292 48 I C -1.252 175.072 176.117 0.345 0.000 1.100 48 I CA -0.929 60.542 61.300 0.286 0.000 1.043 48 I CB 2.334 40.532 38.000 0.331 0.000 1.239 48 I HN 0.010 nan 8.210 nan 0.000 0.420 49 Y N 3.650 124.022 120.300 0.120 0.000 2.602 49 Y HA 0.791 5.340 4.550 -0.001 0.000 0.342 49 Y C 0.394 176.387 175.900 0.154 0.000 1.029 49 Y CA -1.564 56.596 58.100 0.101 0.000 1.080 49 Y CB 1.224 39.671 38.460 -0.022 0.000 1.284 49 Y HN 0.732 nan 8.280 nan 0.000 0.485 50 A N 0.910 123.912 122.820 0.304 0.000 2.687 50 A HA 0.093 4.413 4.320 -0.002 0.000 0.299 50 A C 1.598 179.263 177.584 0.136 0.000 1.497 50 A CA 1.839 53.981 52.037 0.175 0.000 0.751 50 A CB -2.201 16.833 19.000 0.056 0.000 1.048 50 A HN 2.773 nan 8.150 nan 0.000 0.464 51 A N -2.336 120.604 122.820 0.200 0.000 3.310 51 A HA -0.258 4.061 4.320 -0.002 0.000 0.240 51 A C 2.088 179.831 177.584 0.266 0.000 0.530 51 A CA 2.894 55.102 52.037 0.286 0.000 1.129 51 A CB -2.196 17.042 19.000 0.397 0.000 1.333 51 A HN 2.539 nan 8.150 nan 0.000 0.674 52 S N -2.858 112.918 115.700 0.127 0.000 2.993 52 S HA 0.423 4.892 4.470 -0.002 0.000 0.257 52 S C 0.055 174.641 174.600 -0.023 0.000 0.997 52 S CA 0.726 58.978 58.200 0.087 0.000 1.191 52 S CB 0.082 63.329 63.200 0.079 0.000 1.143 52 S HN 0.838 nan 8.310 nan 0.000 0.655 53 T N 3.746 118.191 114.554 -0.182 0.000 2.727 53 T HA 0.503 4.853 4.350 -0.002 0.000 0.298 53 T C -0.236 174.318 174.700 -0.243 0.000 0.942 53 T CA -0.313 61.560 62.100 -0.378 0.000 0.997 53 T CB 0.555 68.849 68.868 -0.956 0.000 0.917 53 T HN 0.145 nan 8.240 nan 0.000 0.487 54 L N 3.976 125.179 121.223 -0.033 0.000 2.456 54 L HA 0.169 4.508 4.340 -0.002 0.000 0.272 54 L C 1.024 178.007 176.870 0.188 0.000 1.189 54 L CA 0.442 55.335 54.840 0.088 0.000 0.846 54 L CB 0.274 42.383 42.059 0.084 0.000 1.111 54 L HN 0.586 nan 8.230 nan 0.000 0.475 55 D N 0.289 120.825 120.400 0.228 0.000 2.377 55 D HA 0.163 4.802 4.640 -0.002 0.000 0.245 55 D C -0.054 176.316 176.300 0.118 0.000 1.196 55 D CA -0.068 54.068 54.000 0.227 0.000 0.962 55 D CB 0.998 41.865 40.800 0.111 0.000 1.127 55 D HN 0.622 nan 8.370 nan 0.000 0.471 56 S N -1.151 114.597 115.700 0.080 0.000 2.572 56 S HA 0.377 4.846 4.470 -0.002 0.000 0.279 56 S C 1.258 175.875 174.600 0.029 0.000 1.341 56 S CA 0.001 58.231 58.200 0.050 0.000 1.043 56 S CB 1.287 64.507 63.200 0.033 0.000 0.887 56 S HN 0.793 nan 8.310 nan 0.000 0.516 57 G N 0.521 109.338 108.800 0.029 0.000 2.184 57 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.264 57 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.264 57 G C 0.064 174.974 174.900 0.017 0.000 0.975 57 G CA 0.080 45.192 45.100 0.020 0.000 0.642 57 G HN 1.153 nan 8.290 nan 0.000 0.536 58 V N 2.710 122.636 119.914 0.019 0.000 2.455 58 V HA 0.374 4.493 4.120 -0.002 0.000 0.273 58 V C -1.129 175.004 176.094 0.065 0.000 1.045 58 V CA -1.258 61.038 62.300 -0.006 0.000 0.976 58 V CB 1.103 32.907 31.823 -0.032 0.000 0.993 58 V HN 0.164 nan 8.190 nan 0.000 0.475 59 P HA -0.032 nan 4.420 nan 0.000 0.266 59 P C 0.399 177.833 177.300 0.223 0.000 1.180 59 P CA -0.023 63.195 63.100 0.196 0.000 0.765 59 P CB 0.517 32.405 31.700 0.314 0.000 0.806 60 K N 1.895 122.377 120.400 0.138 0.000 2.555 60 K HA -0.102 4.217 4.320 -0.002 0.000 0.193 60 K C 1.589 178.238 176.600 0.082 0.000 1.032 60 K CA 0.737 57.085 56.287 0.102 0.000 1.004 60 K CB -0.254 32.281 32.500 0.058 0.000 0.804 60 K HN 0.400 nan 8.250 nan 0.000 0.496 61 R N -1.173 119.377 120.500 0.084 0.000 2.310 61 R HA 0.114 4.453 4.340 -0.002 0.000 0.202 61 R C -0.446 175.716 176.300 -0.230 0.000 0.933 61 R CA 0.104 56.156 56.100 -0.081 0.000 1.054 61 R CB 0.023 30.230 30.300 -0.155 0.000 0.985 61 R HN -0.101 nan 8.270 nan 0.000 0.489 62 F N 1.500 121.435 119.950 -0.026 0.000 2.443 62 F HA 0.446 4.972 4.527 -0.001 0.000 0.335 62 F C 0.087 175.864 175.800 -0.038 0.000 1.104 62 F CA -0.462 57.509 58.000 -0.049 0.000 1.013 62 F CB 2.088 41.081 39.000 -0.011 0.000 1.136 62 F HN 0.074 nan 8.300 nan 0.000 0.470 63 S N 0.798 116.549 115.700 0.086 0.000 2.537 63 S HA 0.839 5.308 4.470 -0.002 0.000 0.271 63 S C -0.750 173.870 174.600 0.033 0.000 1.148 63 S CA -0.950 57.284 58.200 0.057 0.000 0.868 63 S CB 1.406 64.615 63.200 0.016 0.000 1.115 63 S HN 0.921 nan 8.310 nan 0.000 0.461 64 G N 0.568 109.419 108.800 0.086 0.000 2.509 64 G HA2 0.810 4.769 3.960 -0.002 0.000 0.328 64 G HA3 0.810 4.769 3.960 -0.002 0.000 0.328 64 G C -0.709 174.261 174.900 0.117 0.000 1.194 64 G CA -0.691 44.497 45.100 0.147 0.000 0.967 64 G HN 1.576 nan 8.290 nan 0.000 0.488 65 S N -0.608 115.179 115.700 0.145 0.000 2.588 65 S HA 0.714 5.183 4.470 -0.002 0.000 0.269 65 S C -1.231 173.392 174.600 0.039 0.000 1.157 65 S CA -1.055 57.187 58.200 0.070 0.000 0.824 65 S CB 2.378 65.593 63.200 0.026 0.000 1.126 65 S HN 0.641 nan 8.310 nan 0.000 0.464 66 R N 0.662 121.120 120.500 -0.070 0.000 2.476 66 R HA 0.608 4.947 4.340 -0.002 0.000 0.305 66 R C -1.439 174.741 176.300 -0.200 0.000 0.965 66 R CA -0.376 55.559 56.100 -0.275 0.000 0.867 66 R CB 1.906 32.006 30.300 -0.334 0.000 1.176 66 R HN 0.784 nan 8.270 nan 0.000 0.447 67 S N 2.138 117.712 115.700 -0.209 0.000 2.399 67 S HA 0.362 4.831 4.470 -0.002 0.000 0.215 67 S C 0.613 175.131 174.600 -0.137 0.000 1.456 67 S CA 0.095 58.221 58.200 -0.122 0.000 1.199 67 S CB 1.292 64.454 63.200 -0.064 0.000 1.063 67 S HN 1.003 nan 8.310 nan 0.000 0.476 68 G N 3.509 112.222 108.800 -0.145 0.000 2.677 68 G HA2 -0.414 3.545 3.960 -0.002 0.000 0.321 68 G HA3 -0.414 3.545 3.960 -0.002 0.000 0.321 68 G C 1.423 176.243 174.900 -0.133 0.000 1.181 68 G CA 1.028 46.062 45.100 -0.110 0.000 0.965 68 G HN 1.165 nan 8.290 nan 0.000 0.548 69 S N 0.553 116.218 115.700 -0.058 0.000 2.436 69 S HA 0.191 4.660 4.470 -0.002 0.000 0.228 69 S C 0.610 175.232 174.600 0.035 0.000 1.014 69 S CA 1.379 59.588 58.200 0.015 0.000 0.950 69 S CB 0.043 63.267 63.200 0.041 0.000 0.784 69 S HN 0.580 nan 8.310 nan 0.000 0.504 70 D N 1.389 121.771 120.400 -0.030 0.000 2.351 70 D HA 0.380 5.019 4.640 -0.002 0.000 0.251 70 D C -1.217 175.039 176.300 -0.073 0.000 1.137 70 D CA 0.209 54.229 54.000 0.032 0.000 0.879 70 D CB 0.337 41.154 40.800 0.030 0.000 1.181 70 D HN 0.332 nan 8.370 nan 0.000 0.448 71 Y N 0.550 120.935 120.300 0.141 0.000 2.328 71 Y HA 0.332 4.882 4.550 -0.001 0.000 0.336 71 Y C 0.105 176.232 175.900 0.378 0.000 0.960 71 Y CA -0.591 57.638 58.100 0.215 0.000 1.134 71 Y CB 1.598 40.147 38.460 0.149 0.000 1.166 71 Y HN 0.106 nan 8.280 nan 0.000 0.464 72 S N 4.396 120.342 115.700 0.411 0.000 2.498 72 S HA 0.435 4.904 4.470 -0.002 0.000 0.317 72 S C -1.266 173.377 174.600 0.072 0.000 1.090 72 S CA -0.609 57.744 58.200 0.255 0.000 1.089 72 S CB 1.011 64.266 63.200 0.092 0.000 0.997 72 S HN 0.509 nan 8.310 nan 0.000 0.470 73 L N 4.111 125.139 121.223 -0.324 0.000 2.264 73 L HA 0.609 4.948 4.340 -0.002 0.000 0.289 73 L C -0.338 176.287 176.870 -0.408 0.000 1.044 73 L CA 0.466 54.905 54.840 -0.668 0.000 0.807 73 L CB 0.866 41.953 42.059 -1.620 0.000 1.192 73 L HN 0.548 nan 8.230 nan 0.000 0.425 74 T N 6.604 120.997 114.554 -0.269 0.000 2.823 74 T HA 0.589 4.938 4.350 -0.002 0.000 0.279 74 T C -0.041 174.468 174.700 -0.318 0.000 0.998 74 T CA -0.099 61.855 62.100 -0.243 0.000 0.994 74 T CB 1.011 69.787 68.868 -0.153 0.000 0.960 74 T HN 0.468 nan 8.240 nan 0.000 0.448 75 I N 3.326 123.665 120.570 -0.385 0.000 2.555 75 I HA 0.200 4.369 4.170 -0.002 0.000 0.275 75 I C 0.580 176.482 176.117 -0.358 0.000 1.082 75 I CA -0.711 60.255 61.300 -0.556 0.000 1.167 75 I CB 0.827 38.435 38.000 -0.652 0.000 1.312 75 I HN 0.628 nan 8.210 nan 0.000 0.493 76 S N 3.688 119.222 115.700 -0.276 0.000 2.516 76 S HA 0.236 4.706 4.470 -0.002 0.000 0.282 76 S C 0.439 174.931 174.600 -0.180 0.000 1.286 76 S CA -0.330 57.761 58.200 -0.181 0.000 1.066 76 S CB 1.179 64.302 63.200 -0.129 0.000 0.884 76 S HN 0.813 nan 8.310 nan 0.000 0.491 77 S N 2.909 118.526 115.700 -0.138 0.000 3.471 77 S HA -0.162 4.307 4.470 -0.002 0.000 0.577 77 S C -0.122 174.404 174.600 -0.124 0.000 0.626 77 S CA -0.427 57.707 58.200 -0.109 0.000 1.399 77 S CB -1.501 61.651 63.200 -0.081 0.000 0.984 77 S HN 0.870 nan 8.310 nan 0.000 0.905 78 L N 4.235 125.398 121.223 -0.101 0.000 2.453 78 L HA 0.292 4.631 4.340 -0.002 0.000 0.272 78 L C 0.735 177.589 176.870 -0.027 0.000 1.182 78 L CA 0.150 54.946 54.840 -0.073 0.000 0.858 78 L CB 0.440 42.476 42.059 -0.038 0.000 1.120 78 L HN 0.654 nan 8.230 nan 0.000 0.474 79 E N 1.330 121.536 120.200 0.011 0.000 2.227 79 E HA 0.182 4.531 4.350 -0.002 0.000 0.268 79 E C 0.758 177.404 176.600 0.077 0.000 0.907 79 E CA -0.220 56.204 56.400 0.040 0.000 0.786 79 E CB 1.928 31.667 29.700 0.064 0.000 1.191 79 E HN 0.640 nan 8.360 nan 0.000 0.411 80 S N 1.773 117.505 115.700 0.054 0.000 2.402 80 S HA -0.279 4.190 4.470 -0.002 0.000 0.233 80 S C 1.359 176.032 174.600 0.122 0.000 1.030 80 S CA 1.796 60.030 58.200 0.057 0.000 1.003 80 S CB -0.383 62.821 63.200 0.007 0.000 0.813 80 S HN 0.681 nan 8.310 nan 0.000 0.477 81 E N 1.415 121.687 120.200 0.121 0.000 2.409 81 E HA -0.130 4.219 4.350 -0.002 0.000 0.198 81 E C 0.489 177.211 176.600 0.204 0.000 1.024 81 E CA 1.049 57.536 56.400 0.145 0.000 0.861 81 E CB -0.332 29.436 29.700 0.114 0.000 0.788 81 E HN 0.410 nan 8.360 nan 0.000 0.521 82 D N 0.595 121.148 120.400 0.255 0.000 2.340 82 D HA -0.024 4.615 4.640 -0.002 0.000 0.220 82 D C -0.227 176.290 176.300 0.361 0.000 1.039 82 D CA 0.024 54.242 54.000 0.364 0.000 0.866 82 D CB -0.282 40.738 40.800 0.366 0.000 0.913 82 D HN 0.180 nan 8.370 nan 0.000 0.523 83 F N 2.239 122.272 119.950 0.139 0.000 2.495 83 F HA 0.263 4.789 4.527 -0.002 0.000 0.370 83 F C 0.204 176.042 175.800 0.063 0.000 1.117 83 F CA -0.547 57.514 58.000 0.101 0.000 1.060 83 F CB -0.367 38.659 39.000 0.044 0.000 1.065 83 F HN -0.061 nan 8.300 nan 0.000 0.571 84 A N 4.323 126.948 122.820 -0.325 0.000 2.511 84 A HA 0.509 4.828 4.320 -0.002 0.000 0.293 84 A C -1.602 175.770 177.584 -0.354 0.000 1.098 84 A CA -0.992 50.755 52.037 -0.482 0.000 0.643 84 A CB 0.654 19.363 19.000 -0.486 0.000 1.302 84 A HN 0.399 nan 8.150 nan 0.000 0.446 85 D N -0.268 119.927 120.400 -0.341 0.000 2.181 85 D HA 0.670 5.309 4.640 -0.002 0.000 0.248 85 D C -1.490 174.649 176.300 -0.270 0.000 1.020 85 D CA 0.643 54.539 54.000 -0.172 0.000 0.891 85 D CB 0.940 41.717 40.800 -0.037 0.000 1.187 85 D HN 0.317 nan 8.370 nan 0.000 0.443 86 Y N 0.867 121.116 120.300 -0.085 0.000 2.446 86 Y HA 0.485 5.034 4.550 -0.001 0.000 0.345 86 Y C -0.551 175.346 175.900 -0.006 0.000 0.984 86 Y CA -0.756 57.406 58.100 0.104 0.000 1.058 86 Y CB 1.262 39.802 38.460 0.133 0.000 1.220 86 Y HN 0.266 nan 8.280 nan 0.000 0.455 87 Y N 0.584 121.128 120.300 0.407 0.000 2.605 87 Y HA 0.637 5.186 4.550 -0.001 0.000 0.343 87 Y C -0.147 175.982 175.900 0.382 0.000 1.036 87 Y CA -1.570 56.734 58.100 0.340 0.000 1.065 87 Y CB 1.676 40.231 38.460 0.158 0.000 1.288 87 Y HN 0.775 nan 8.280 nan 0.000 0.481 88 c N 1.530 120.265 118.600 0.226 0.000 2.529 88 c HA 0.936 5.505 4.570 -0.002 0.000 0.329 88 c C -1.211 172.830 174.090 -0.080 0.000 1.194 88 c CA -0.985 55.129 56.329 -0.358 0.000 1.779 88 c CB 0.845 42.599 42.510 -1.259 0.000 2.322 88 c HN 0.828 nan 8.230 nan 0.000 0.500 89 L N 2.774 123.873 121.223 -0.206 0.000 2.408 89 L HA 0.659 4.999 4.340 -0.002 0.000 0.268 89 L C -0.598 176.150 176.870 -0.203 0.000 0.986 89 L CA -0.126 54.563 54.840 -0.251 0.000 0.820 89 L CB 2.128 43.935 42.059 -0.420 0.000 1.303 89 L HN 0.984 nan 8.230 nan 0.000 0.411 90 Q N 3.251 122.946 119.800 -0.174 0.000 2.290 90 Q HA 0.434 4.773 4.340 -0.002 0.000 0.259 90 Q C -1.228 174.775 176.000 0.004 0.000 0.941 90 Q CA -0.072 55.653 55.803 -0.131 0.000 0.912 90 Q CB 1.117 29.779 28.738 -0.126 0.000 1.244 90 Q HN 0.625 nan 8.270 nan 0.000 0.441 91 Y N 0.661 120.884 120.300 -0.128 0.000 2.699 91 Y HA 0.773 5.322 4.550 -0.001 0.000 0.282 91 Y C 0.638 176.609 175.900 0.118 0.000 1.058 91 Y CA -0.475 57.488 58.100 -0.229 0.000 1.194 91 Y CB -0.010 38.103 38.460 -0.578 0.000 1.193 91 Y HN 0.661 nan 8.280 nan 0.000 0.562 92 A N -0.141 122.729 122.820 0.082 0.000 1.956 92 A HA 0.190 4.509 4.320 -0.002 0.000 0.212 92 A C 1.044 178.715 177.584 0.145 0.000 1.188 92 A CA 0.705 52.793 52.037 0.085 0.000 0.675 92 A CB -0.249 18.686 19.000 -0.110 0.000 0.845 92 A HN 0.339 nan 8.150 nan 0.000 0.455 93 S N -0.955 114.835 115.700 0.150 0.000 2.509 93 S HA 0.418 4.887 4.470 -0.002 0.000 0.297 93 S C 1.158 175.764 174.600 0.010 0.000 1.118 93 S CA -0.041 58.202 58.200 0.072 0.000 1.074 93 S CB 1.394 64.596 63.200 0.005 0.000 1.038 93 S HN 0.374 nan 8.310 nan 0.000 0.498 94 S N 3.196 118.852 115.700 -0.073 0.000 2.432 94 S HA -0.107 4.362 4.470 -0.002 0.000 0.243 94 S C -1.921 172.348 174.600 -0.553 0.000 1.069 94 S CA 1.347 59.398 58.200 -0.247 0.000 1.047 94 S CB -1.034 62.089 63.200 -0.129 0.000 0.854 94 S HN 0.656 nan 8.310 nan 0.000 0.474 95 P HA 0.411 nan 4.420 nan 0.000 0.262 95 P C -1.055 176.064 177.300 -0.302 0.000 1.579 95 P CA -0.628 62.252 63.100 -0.367 0.000 1.111 95 P CB 0.312 31.910 31.700 -0.170 0.000 1.386 96 Y N 0.847 121.115 120.300 -0.054 0.000 2.480 96 Y HA 0.430 4.979 4.550 -0.002 0.000 0.338 96 Y C 1.519 177.342 175.900 -0.127 0.000 1.220 96 Y CA -0.219 57.819 58.100 -0.104 0.000 1.430 96 Y CB 0.117 38.482 38.460 -0.158 0.000 1.311 96 Y HN 0.244 nan 8.280 nan 0.000 0.575 97 T N -0.152 114.411 114.554 0.016 0.000 2.893 97 T HA 0.709 5.058 4.350 -0.002 0.000 0.293 97 T C -0.900 173.762 174.700 -0.063 0.000 1.027 97 T CA -0.911 61.188 62.100 -0.001 0.000 0.988 97 T CB 1.130 70.016 68.868 0.030 0.000 1.043 97 T HN 0.239 nan 8.240 nan 0.000 0.461 98 F N 0.735 120.713 119.950 0.047 0.000 2.408 98 F HA 0.698 5.224 4.527 -0.002 0.000 0.325 98 F C 1.378 177.221 175.800 0.071 0.000 1.082 98 F CA -0.253 57.779 58.000 0.054 0.000 1.032 98 F CB 1.140 40.181 39.000 0.069 0.000 1.259 98 F HN 0.968 nan 8.300 nan 0.000 0.503 99 G N -0.251 108.751 108.800 0.337 0.000 2.504 99 G HA2 0.394 4.353 3.960 -0.002 0.000 0.288 99 G HA3 0.394 4.353 3.960 -0.002 0.000 0.288 99 G C 0.934 175.997 174.900 0.273 0.000 1.182 99 G CA -0.304 44.922 45.100 0.209 0.000 0.894 99 G HN 0.913 nan 8.290 nan 0.000 0.521 100 G N -0.956 107.946 108.800 0.169 0.000 2.501 100 G HA2 0.402 4.361 3.960 -0.002 0.000 0.220 100 G HA3 0.402 4.361 3.960 -0.002 0.000 0.220 100 G C 1.091 176.022 174.900 0.052 0.000 1.114 100 G CA 1.079 46.262 45.100 0.137 0.000 0.757 100 G HN 2.035 nan 8.290 nan 0.000 0.559 101 G N -2.438 106.316 108.800 -0.076 0.000 2.661 101 G HA2 0.222 4.181 3.960 -0.002 0.000 0.685 101 G HA3 0.222 4.181 3.960 -0.002 0.000 0.685 101 G C -0.613 174.143 174.900 -0.241 0.000 1.298 101 G CA -0.311 44.467 45.100 -0.537 0.000 0.855 101 G HN 0.785 nan 8.290 nan 0.000 0.560 102 T N 1.136 115.535 114.554 -0.259 0.000 3.170 102 T HA 0.510 4.859 4.350 -0.002 0.000 0.315 102 T C -0.447 174.228 174.700 -0.043 0.000 0.967 102 T CA -0.690 61.374 62.100 -0.060 0.000 1.024 102 T CB 1.444 70.335 68.868 0.038 0.000 1.018 102 T HN 0.578 nan 8.240 nan 0.000 0.449 103 K N 2.751 123.138 120.400 -0.021 0.000 2.284 103 K HA 0.451 4.770 4.320 -0.002 0.000 0.287 103 K C -0.442 176.198 176.600 0.067 0.000 1.081 103 K CA -0.400 55.892 56.287 0.008 0.000 0.910 103 K CB 0.486 32.998 32.500 0.021 0.000 1.088 103 K HN 0.514 nan 8.250 nan 0.000 0.478 104 L N 2.198 123.479 121.223 0.098 0.000 2.275 104 L HA 0.324 4.663 4.340 -0.002 0.000 0.288 104 L C -0.334 176.686 176.870 0.251 0.000 1.046 104 L CA -0.176 54.761 54.840 0.161 0.000 0.805 104 L CB 0.843 43.031 42.059 0.215 0.000 1.193 104 L HN 0.559 nan 8.230 nan 0.000 0.426 105 E N 5.854 126.209 120.200 0.258 0.000 2.187 105 E HA 0.317 4.666 4.350 -0.002 0.000 0.268 105 E C -1.119 175.636 176.600 0.259 0.000 0.896 105 E CA -0.730 55.868 56.400 0.331 0.000 0.766 105 E CB 1.738 31.619 29.700 0.301 0.000 1.142 105 E HN 0.625 nan 8.360 nan 0.000 0.408 106 I N 5.152 125.849 120.570 0.213 0.000 2.322 106 I HA 0.031 4.200 4.170 -0.002 0.000 0.292 106 I C 0.381 176.538 176.117 0.068 0.000 1.060 106 I CA -0.645 60.712 61.300 0.095 0.000 1.309 106 I CB 0.576 38.574 38.000 -0.004 0.000 1.415 106 I HN 0.369 nan 8.210 nan 0.000 0.492 107 L N 8.685 129.962 121.223 0.090 0.000 2.525 107 L HA 0.170 4.509 4.340 -0.002 0.000 0.278 107 L C 0.165 176.963 176.870 -0.120 0.000 1.218 107 L CA 0.956 55.860 54.840 0.107 0.000 0.878 107 L CB -0.016 42.102 42.059 0.099 0.000 1.127 107 L HN 0.663 nan 8.230 nan 0.000 0.492 108 R N 2.661 122.932 120.500 -0.381 0.000 2.781 108 R HA 0.609 4.948 4.340 -0.002 0.000 0.269 108 R C -0.487 175.576 176.300 -0.394 0.000 1.025 108 R CA -0.382 55.358 56.100 -0.600 0.000 0.914 108 R CB 1.274 30.946 30.300 -1.048 0.000 1.236 108 R HN 0.800 nan 8.270 nan 0.000 0.465 109 G N -0.229 108.430 108.800 -0.234 0.000 2.544 109 G HA2 0.333 4.292 3.960 -0.002 0.000 0.242 109 G HA3 0.333 4.292 3.960 -0.002 0.000 0.242 109 G C 0.048 174.989 174.900 0.069 0.000 1.247 109 G CA -0.059 45.013 45.100 -0.046 0.000 0.840 109 G HN 0.654 nan 8.290 nan 0.000 0.578 110 G N -0.756 108.150 108.800 0.176 0.000 2.414 110 G HA2 0.582 4.541 3.960 -0.002 0.000 0.236 110 G HA3 0.582 4.541 3.960 -0.002 0.000 0.236 110 G C 0.061 175.113 174.900 0.252 0.000 1.293 110 G CA 0.650 45.919 45.100 0.281 0.000 0.869 110 G HN 1.362 nan 8.290 nan 0.000 0.556 111 A N 1.214 124.251 122.820 0.361 0.000 2.402 111 A HA 0.787 5.106 4.320 -0.002 0.000 0.291 111 A C 0.127 177.896 177.584 0.308 0.000 1.051 111 A CA 0.023 52.224 52.037 0.273 0.000 0.716 111 A CB 1.303 20.443 19.000 0.234 0.000 1.223 111 A HN 1.879 nan 8.150 nan 0.000 0.425 112 A N 4.347 127.297 122.820 0.217 0.000 2.354 112 A HA 0.754 5.073 4.320 -0.002 0.000 0.269 112 A C -2.206 175.443 177.584 0.107 0.000 1.109 112 A CA -1.418 50.721 52.037 0.169 0.000 0.800 112 A CB -0.170 18.911 19.000 0.135 0.000 1.045 112 A HN 0.610 nan 8.150 nan 0.000 0.489 113 P HA 0.162 nan 4.420 nan 0.000 0.271 113 P C -0.496 176.826 177.300 0.036 0.000 1.218 113 P CA 0.098 63.220 63.100 0.037 0.000 0.780 113 P CB 0.693 32.226 31.700 -0.277 0.000 0.901 114 T N 2.130 116.731 114.554 0.079 0.000 2.832 114 T HA 0.263 4.612 4.350 -0.002 0.000 0.313 114 T C 0.216 174.950 174.700 0.057 0.000 1.035 114 T CA -0.328 61.807 62.100 0.060 0.000 0.950 114 T CB 0.035 68.947 68.868 0.073 0.000 0.984 114 T HN 0.086 nan 8.240 nan 0.000 0.486 115 V N 3.698 123.619 119.914 0.012 0.000 2.546 115 V HA 0.520 4.639 4.120 -0.002 0.000 0.284 115 V C 0.324 176.413 176.094 -0.009 0.000 1.050 115 V CA -0.301 61.993 62.300 -0.009 0.000 0.981 115 V CB 1.421 33.201 31.823 -0.071 0.000 0.990 115 V HN 0.891 nan 8.190 nan 0.000 0.474 116 S N 4.552 120.250 115.700 -0.004 0.000 2.548 116 S HA 0.668 5.137 4.470 -0.002 0.000 0.276 116 S C -0.742 173.711 174.600 -0.244 0.000 1.129 116 S CA -0.427 57.700 58.200 -0.121 0.000 0.931 116 S CB 1.957 65.138 63.200 -0.032 0.000 1.068 116 S HN 0.627 nan 8.310 nan 0.000 0.480 117 I N 2.332 122.652 120.570 -0.417 0.000 2.603 117 I HA 0.651 4.820 4.170 -0.002 0.000 0.300 117 I C -1.880 173.810 176.117 -0.712 0.000 1.017 117 I CA -1.069 60.048 61.300 -0.306 0.000 1.098 117 I CB 1.207 39.221 38.000 0.025 0.000 1.279 117 I HN 0.591 nan 8.210 nan 0.000 0.437 118 F N 6.665 126.538 119.950 -0.127 0.000 2.612 118 F HA 0.480 5.007 4.527 -0.001 0.000 0.332 118 F C -2.327 173.284 175.800 -0.315 0.000 1.167 118 F CA -1.951 55.907 58.000 -0.237 0.000 0.970 118 F CB 1.279 40.151 39.000 -0.214 0.000 1.234 118 F HN 0.214 nan 8.300 nan 0.000 0.453 119 P HA 0.186 nan 4.420 nan 0.000 0.273 119 P C -2.578 174.573 177.300 -0.248 0.000 1.250 119 P CA -1.092 61.701 63.100 -0.512 0.000 0.793 119 P CB 0.133 31.382 31.700 -0.752 0.000 1.011 120 P HA 0.055 nan 4.420 nan 0.000 0.271 120 P C -0.220 176.978 177.300 -0.171 0.000 1.216 120 P CA 0.068 62.985 63.100 -0.304 0.000 0.776 120 P CB 0.185 31.555 31.700 -0.549 0.000 0.881 121 S N 1.089 116.711 115.700 -0.130 0.000 2.585 121 S HA 0.092 4.561 4.470 -0.002 0.000 0.273 121 S C 1.179 175.740 174.600 -0.064 0.000 1.339 121 S CA -0.180 57.972 58.200 -0.080 0.000 1.028 121 S CB 0.339 63.497 63.200 -0.071 0.000 0.906 121 S HN 0.352 nan 8.310 nan 0.000 0.528 122 S N 1.798 117.477 115.700 -0.034 0.000 2.368 122 S HA -0.146 4.323 4.470 -0.002 0.000 0.225 122 S C 1.653 176.239 174.600 -0.024 0.000 1.030 122 S CA 1.557 59.747 58.200 -0.017 0.000 0.999 122 S CB -0.628 62.569 63.200 -0.004 0.000 0.844 122 S HN 0.865 nan 8.310 nan 0.000 0.459 123 E N 1.284 121.466 120.200 -0.029 0.000 2.085 123 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 123 E C 2.227 178.805 176.600 -0.036 0.000 0.994 123 E CA 1.257 57.639 56.400 -0.029 0.000 0.801 123 E CB -0.164 29.518 29.700 -0.030 0.000 0.743 123 E HN 0.564 nan 8.360 nan 0.000 0.453 124 Q N 0.177 119.945 119.800 -0.054 0.000 2.123 124 Q HA -0.098 4.241 4.340 -0.002 0.000 0.199 124 Q C 2.131 178.095 176.000 -0.060 0.000 0.966 124 Q CA 0.682 56.446 55.803 -0.065 0.000 0.845 124 Q CB 0.085 28.766 28.738 -0.094 0.000 0.907 124 Q HN 0.302 nan 8.270 nan 0.000 0.439 125 L N 0.380 121.568 121.223 -0.059 0.000 2.017 125 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 125 L C 2.767 179.631 176.870 -0.009 0.000 1.073 125 L CA 1.789 56.611 54.840 -0.031 0.000 0.745 125 L CB -0.949 41.107 42.059 -0.005 0.000 0.894 125 L HN 0.424 nan 8.230 nan 0.000 0.432 126 T N -4.299 110.250 114.554 -0.009 0.000 2.881 126 T HA -0.128 4.221 4.350 -0.002 0.000 0.270 126 T C 1.784 176.479 174.700 -0.007 0.000 1.068 126 T CA 1.469 63.568 62.100 -0.003 0.000 1.131 126 T CB -0.310 68.556 68.868 -0.004 0.000 0.871 126 T HN 0.196 nan 8.240 nan 0.000 0.479 127 S N 0.490 116.181 115.700 -0.016 0.000 2.561 127 S HA 0.393 4.862 4.470 -0.002 0.000 0.225 127 S C 1.744 176.335 174.600 -0.014 0.000 0.977 127 S CA 0.466 58.656 58.200 -0.016 0.000 0.926 127 S CB -0.314 62.871 63.200 -0.024 0.000 0.769 127 S HN 1.055 nan 8.310 nan 0.000 0.533 128 G N 0.591 109.384 108.800 -0.012 0.000 2.159 128 G HA2 -0.091 3.869 3.960 -0.002 0.000 0.227 128 G HA3 -0.091 3.869 3.960 -0.002 0.000 0.227 128 G C 0.138 175.030 174.900 -0.013 0.000 0.986 128 G CA -0.336 44.762 45.100 -0.005 0.000 0.651 128 G HN 0.841 nan 8.290 nan 0.000 0.523 129 G N -1.123 107.655 108.800 -0.036 0.000 2.600 129 G HA2 0.912 4.871 3.960 -0.002 0.000 0.303 129 G HA3 0.912 4.871 3.960 -0.002 0.000 0.303 129 G C -0.494 174.337 174.900 -0.114 0.000 1.253 129 G CA -0.149 44.914 45.100 -0.061 0.000 0.974 129 G HN 1.692 nan 8.290 nan 0.000 0.483 130 A N 0.359 123.077 122.820 -0.171 0.000 2.679 130 A HA 0.670 4.989 4.320 -0.002 0.000 0.288 130 A C -0.399 176.974 177.584 -0.351 0.000 1.160 130 A CA -0.401 51.425 52.037 -0.352 0.000 0.763 130 A CB 0.982 19.701 19.000 -0.469 0.000 1.270 130 A HN 0.677 nan 8.150 nan 0.000 0.417 131 S N 1.137 116.648 115.700 -0.315 0.000 2.433 131 S HA 0.523 4.993 4.470 -0.002 0.000 0.310 131 S C -0.035 174.387 174.600 -0.296 0.000 1.097 131 S CA -0.410 57.626 58.200 -0.272 0.000 1.103 131 S CB 1.216 64.305 63.200 -0.185 0.000 0.992 131 S HN 0.598 nan 8.310 nan 0.000 0.469 132 V N 4.661 124.381 119.914 -0.323 0.000 2.394 132 V HA 0.446 4.566 4.120 -0.002 0.000 0.282 132 V C 0.074 176.094 176.094 -0.123 0.000 1.031 132 V CA -0.565 61.617 62.300 -0.196 0.000 0.881 132 V CB 1.370 33.088 31.823 -0.175 0.000 0.982 132 V HN 0.615 nan 8.190 nan 0.000 0.451 133 V N 3.672 123.606 119.914 0.033 0.000 2.769 133 V HA 0.536 4.655 4.120 -0.002 0.000 0.312 133 V C -0.279 175.914 176.094 0.165 0.000 1.058 133 V CA -0.450 61.873 62.300 0.037 0.000 0.952 133 V CB 2.029 33.729 31.823 -0.205 0.000 1.019 133 V HN 0.989 nan 8.190 nan 0.000 0.445 134 c N 4.432 123.090 118.600 0.097 0.000 2.551 134 c HA 0.681 5.250 4.570 -0.002 0.000 0.332 134 c C -1.231 172.833 174.090 -0.043 0.000 1.139 134 c CA -0.709 55.629 56.329 0.015 0.000 1.328 134 c CB 0.441 42.938 42.510 -0.023 0.000 1.903 134 c HN 0.664 nan 8.230 nan 0.000 0.459 135 F N 6.425 126.472 119.950 0.161 0.000 2.388 135 F HA 0.543 5.069 4.527 -0.002 0.000 0.358 135 F C 0.036 175.861 175.800 0.041 0.000 1.122 135 F CA -1.092 56.975 58.000 0.112 0.000 1.056 135 F CB 1.134 40.243 39.000 0.182 0.000 1.155 135 F HN 0.205 nan 8.300 nan 0.000 0.461 136 L N 4.385 125.718 121.223 0.184 0.000 2.259 136 L HA 0.377 4.716 4.340 -0.002 0.000 0.288 136 L C -0.122 176.891 176.870 0.237 0.000 1.051 136 L CA -0.076 54.801 54.840 0.061 0.000 0.824 136 L CB 0.279 42.221 42.059 -0.194 0.000 1.206 136 L HN 0.629 nan 8.230 nan 0.000 0.429 137 N N 2.760 121.597 118.700 0.229 0.000 2.430 137 N HA 0.257 4.996 4.740 -0.002 0.000 0.298 137 N C -0.275 175.392 175.510 0.262 0.000 1.130 137 N CA -0.848 52.344 53.050 0.236 0.000 0.894 137 N CB 1.046 39.605 38.487 0.119 0.000 1.209 137 N HN 0.485 nan 8.380 nan 0.000 0.503 138 N N 0.626 119.413 118.700 0.145 0.000 2.669 138 N HA -0.222 4.517 4.740 -0.002 0.000 0.266 138 N C -1.368 174.220 175.510 0.130 0.000 1.024 138 N CA 0.641 53.723 53.050 0.054 0.000 0.766 138 N CB -1.228 37.279 38.487 0.034 0.000 0.898 138 N HN 0.340 nan 8.380 nan 0.000 0.548 139 F N -1.585 118.408 119.950 0.072 0.000 2.613 139 F HA 0.873 5.399 4.527 -0.002 0.000 0.342 139 F C -0.320 175.633 175.800 0.255 0.000 1.066 139 F CA -1.558 56.465 58.000 0.038 0.000 1.002 139 F CB 1.211 40.061 39.000 -0.250 0.000 1.319 139 F HN 0.026 nan 8.300 nan 0.000 0.495 140 Y N 1.111 121.602 120.300 0.318 0.000 2.393 140 Y HA 0.389 4.938 4.550 -0.002 0.000 0.320 140 Y C -3.035 173.176 175.900 0.519 0.000 1.241 140 Y CA -2.059 56.253 58.100 0.353 0.000 1.122 140 Y CB 1.824 40.405 38.460 0.201 0.000 1.322 140 Y HN 0.555 nan 8.280 nan 0.000 0.441 141 P HA 0.088 nan 4.420 nan 0.000 0.274 141 P C -0.067 177.218 177.300 -0.025 0.000 1.260 141 P CA -0.033 62.770 63.100 -0.495 0.000 0.793 141 P CB 1.260 32.762 31.700 -0.330 0.000 1.048 142 K N -0.448 119.714 120.400 -0.397 0.000 2.211 142 K HA -0.068 4.251 4.320 -0.002 0.000 0.203 142 K C 0.151 176.844 176.600 0.155 0.000 1.050 142 K CA 0.814 56.866 56.287 -0.391 0.000 0.945 142 K CB -0.247 31.695 32.500 -0.931 0.000 0.732 142 K HN 0.448 nan 8.250 nan 0.000 0.451 143 D N 1.290 121.728 120.400 0.062 0.000 2.434 143 D HA 0.046 4.685 4.640 -0.002 0.000 0.252 143 D C -0.206 176.255 176.300 0.268 0.000 1.185 143 D CA 0.757 54.822 54.000 0.108 0.000 0.886 143 D CB 0.834 41.636 40.800 0.004 0.000 1.148 143 D HN 0.195 nan 8.370 nan 0.000 0.483 144 I N 1.863 122.572 120.570 0.232 0.000 2.908 144 I HA 0.203 4.372 4.170 -0.002 0.000 0.300 144 I C -1.610 174.575 176.117 0.113 0.000 1.385 144 I CA -0.734 60.642 61.300 0.126 0.000 1.004 144 I CB 2.557 40.437 38.000 -0.199 0.000 1.309 144 I HN 0.049 nan 8.210 nan 0.000 0.449 145 N N 3.869 122.587 118.700 0.031 0.000 2.399 145 N HA 0.620 5.359 4.740 -0.002 0.000 0.284 145 N C -1.768 173.715 175.510 -0.045 0.000 1.025 145 N CA -0.283 52.785 53.050 0.029 0.000 0.885 145 N CB 2.184 40.685 38.487 0.023 0.000 1.339 145 N HN 0.233 nan 8.380 nan 0.000 0.487 146 V N 3.099 122.984 119.914 -0.048 0.000 2.417 146 V HA 0.478 4.597 4.120 -0.002 0.000 0.291 146 V C -0.030 175.989 176.094 -0.126 0.000 1.024 146 V CA -0.639 61.567 62.300 -0.156 0.000 0.861 146 V CB 1.444 33.142 31.823 -0.208 0.000 0.985 146 V HN 0.513 nan 8.190 nan 0.000 0.436 147 K N 3.217 123.501 120.400 -0.195 0.000 2.270 147 K HA 0.497 4.816 4.320 -0.002 0.000 0.255 147 K C -1.579 174.911 176.600 -0.183 0.000 0.936 147 K CA -0.535 55.693 56.287 -0.097 0.000 0.809 147 K CB 2.119 34.586 32.500 -0.054 0.000 1.131 147 K HN 0.622 nan 8.250 nan 0.000 0.427 148 W N 2.138 123.439 121.300 0.002 0.000 2.551 148 W HA 0.380 5.039 4.660 -0.001 0.000 0.330 148 W C -0.306 176.204 176.519 -0.016 0.000 1.063 148 W CA -0.567 56.782 57.345 0.008 0.000 1.222 148 W CB 1.553 31.029 29.460 0.027 0.000 1.349 148 W HN 0.192 nan 8.180 nan 0.000 0.536 149 K N 4.231 124.785 120.400 0.257 0.000 2.578 149 K HA 0.436 4.755 4.320 -0.002 0.000 0.250 149 K C -0.978 175.614 176.600 -0.013 0.000 0.955 149 K CA -0.646 55.688 56.287 0.077 0.000 0.825 149 K CB 1.862 34.362 32.500 0.001 0.000 1.151 149 K HN 0.338 nan 8.250 nan 0.000 0.432 150 I N 3.529 124.023 120.570 -0.128 0.000 2.342 150 I HA 0.045 4.214 4.170 -0.002 0.000 0.291 150 I C 0.365 176.264 176.117 -0.364 0.000 1.010 150 I CA 0.044 61.105 61.300 -0.398 0.000 1.308 150 I CB 0.865 38.592 38.000 -0.454 0.000 1.400 150 I HN 0.748 nan 8.210 nan 0.000 0.488 151 D N 4.357 124.510 120.400 -0.413 0.000 3.899 151 D HA -0.262 4.377 4.640 -0.002 0.000 0.146 151 D C 1.411 177.614 176.300 -0.162 0.000 0.820 151 D CA 2.066 55.919 54.000 -0.244 0.000 1.056 151 D CB -1.000 39.702 40.800 -0.162 0.000 0.474 151 D HN 0.750 nan 8.370 nan 0.000 0.457 152 G N -0.721 108.008 108.800 -0.117 0.000 2.417 152 G HA2 0.116 4.075 3.960 -0.002 0.000 0.212 152 G HA3 0.116 4.075 3.960 -0.002 0.000 0.212 152 G C 0.370 175.225 174.900 -0.074 0.000 1.187 152 G CA 1.008 46.059 45.100 -0.082 0.000 0.804 152 G HN 0.465 nan 8.290 nan 0.000 0.534 153 S N 0.783 116.435 115.700 -0.080 0.000 2.558 153 S HA 0.113 4.582 4.470 -0.002 0.000 0.291 153 S C 0.190 174.762 174.600 -0.046 0.000 1.306 153 S CA -0.087 58.076 58.200 -0.062 0.000 1.056 153 S CB 1.143 64.301 63.200 -0.070 0.000 0.836 153 S HN 0.462 nan 8.310 nan 0.000 0.504 154 E N 1.717 121.909 120.200 -0.014 0.000 2.152 154 E HA 0.163 4.512 4.350 -0.002 0.000 0.285 154 E C -0.122 176.500 176.600 0.038 0.000 1.043 154 E CA -0.633 55.781 56.400 0.024 0.000 0.839 154 E CB 0.523 30.237 29.700 0.023 0.000 1.069 154 E HN 0.312 nan 8.360 nan 0.000 0.399 155 R N 2.792 123.339 120.500 0.078 0.000 2.349 155 R HA 0.072 4.411 4.340 -0.002 0.000 0.299 155 R C 0.064 176.425 176.300 0.102 0.000 1.027 155 R CA 0.050 56.190 56.100 0.065 0.000 0.958 155 R CB 0.780 31.111 30.300 0.051 0.000 1.047 155 R HN 0.524 nan 8.270 nan 0.000 0.468 156 Q N 1.003 120.843 119.800 0.066 0.000 2.280 156 Q HA 0.356 4.695 4.340 -0.002 0.000 0.244 156 Q C -0.416 175.617 176.000 0.055 0.000 0.847 156 Q CA 0.044 55.893 55.803 0.076 0.000 0.945 156 Q CB 0.106 28.880 28.738 0.061 0.000 1.115 156 Q HN 0.363 nan 8.270 nan 0.000 0.513 157 N N 0.935 119.653 118.700 0.030 0.000 2.498 157 N HA 0.466 5.205 4.740 -0.002 0.000 0.287 157 N C 0.681 176.184 175.510 -0.011 0.000 1.097 157 N CA 0.805 53.864 53.050 0.015 0.000 0.973 157 N CB 1.378 39.872 38.487 0.011 0.000 1.153 157 N HN 0.406 nan 8.380 nan 0.000 0.472 158 G N -0.272 108.519 108.800 -0.015 0.000 2.176 158 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.253 158 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.253 158 G C -0.176 174.675 174.900 -0.081 0.000 0.979 158 G CA 0.176 45.247 45.100 -0.049 0.000 0.641 158 G HN 0.457 nan 8.290 nan 0.000 0.530 159 V N 2.051 121.941 119.914 -0.039 0.000 2.546 159 V HA 0.665 4.784 4.120 -0.002 0.000 0.284 159 V C 0.430 176.552 176.094 0.046 0.000 1.050 159 V CA -0.581 61.711 62.300 -0.013 0.000 0.981 159 V CB 1.835 33.729 31.823 0.117 0.000 0.990 159 V HN 0.366 nan 8.190 nan 0.000 0.474 160 L N 5.572 126.826 121.223 0.051 0.000 2.427 160 L HA 0.596 4.935 4.340 -0.002 0.000 0.264 160 L C -0.925 176.000 176.870 0.092 0.000 0.989 160 L CA -0.162 54.720 54.840 0.071 0.000 0.865 160 L CB 1.337 43.417 42.059 0.036 0.000 1.209 160 L HN 0.634 nan 8.230 nan 0.000 0.430 161 N N 2.263 121.035 118.700 0.119 0.000 2.492 161 N HA 0.531 5.270 4.740 -0.002 0.000 0.289 161 N C -0.788 174.775 175.510 0.088 0.000 1.133 161 N CA -0.270 52.801 53.050 0.035 0.000 0.961 161 N CB 2.048 40.507 38.487 -0.046 0.000 1.186 161 N HN 0.500 nan 8.380 nan 0.000 0.493 162 S N 0.297 115.958 115.700 -0.065 0.000 2.572 162 S HA 0.476 4.945 4.470 -0.002 0.000 0.274 162 S C -1.540 173.065 174.600 0.007 0.000 1.150 162 S CA -0.756 57.519 58.200 0.124 0.000 0.944 162 S CB 0.570 63.843 63.200 0.122 0.000 1.071 162 S HN 0.402 nan 8.310 nan 0.000 0.479 163 W N 2.020 123.407 121.300 0.146 0.000 2.509 163 W HA 0.405 5.063 4.660 -0.002 0.000 0.351 163 W C 0.291 176.906 176.519 0.159 0.000 1.107 163 W CA -0.677 56.773 57.345 0.175 0.000 1.264 163 W CB 1.953 31.508 29.460 0.159 0.000 1.312 163 W HN 0.429 nan 8.180 nan 0.000 0.608 164 T N 2.433 117.221 114.554 0.390 0.000 2.875 164 T HA 0.109 4.458 4.350 -0.002 0.000 0.284 164 T C -0.080 174.816 174.700 0.328 0.000 0.995 164 T CA -0.489 61.765 62.100 0.257 0.000 1.060 164 T CB 0.749 69.698 68.868 0.135 0.000 0.967 164 T HN 0.144 nan 8.240 nan 0.000 0.476 165 D N 1.908 122.445 120.400 0.228 0.000 2.361 165 D HA 0.038 4.677 4.640 -0.002 0.000 0.239 165 D C 0.519 176.856 176.300 0.061 0.000 1.200 165 D CA -0.017 54.126 54.000 0.238 0.000 0.915 165 D CB 0.455 41.372 40.800 0.195 0.000 1.170 165 D HN 0.486 nan 8.370 nan 0.000 0.444 166 Q N 0.959 120.728 119.800 -0.051 0.000 2.263 166 Q HA -0.074 4.265 4.340 -0.002 0.000 0.289 166 Q C -0.681 175.106 176.000 -0.355 0.000 1.061 166 Q CA 0.022 55.472 55.803 -0.588 0.000 0.927 166 Q CB 0.356 28.831 28.738 -0.438 0.000 1.154 166 Q HN 0.262 nan 8.270 nan 0.000 0.378 167 D N 1.728 121.875 120.400 -0.421 0.000 2.434 167 D HA -0.053 4.586 4.640 -0.002 0.000 0.252 167 D C 0.856 176.911 176.300 -0.408 0.000 1.185 167 D CA 0.577 54.408 54.000 -0.281 0.000 0.886 167 D CB 0.801 41.464 40.800 -0.228 0.000 1.148 167 D HN 0.609 nan 8.370 nan 0.000 0.483 168 S N 2.974 118.523 115.700 -0.253 0.000 2.469 168 S HA -0.183 4.286 4.470 -0.002 0.000 0.238 168 S C 1.306 175.785 174.600 -0.203 0.000 0.998 168 S CA 0.816 58.860 58.200 -0.259 0.000 0.957 168 S CB -0.015 63.285 63.200 0.166 0.000 0.764 168 S HN 0.503 nan 8.310 nan 0.000 0.514 169 K N 1.165 121.465 120.400 -0.168 0.000 2.214 169 K HA 0.086 4.405 4.320 -0.002 0.000 0.201 169 K C 1.075 177.583 176.600 -0.153 0.000 1.049 169 K CA 1.004 57.216 56.287 -0.125 0.000 0.978 169 K CB 0.097 32.550 32.500 -0.079 0.000 0.842 169 K HN 0.524 nan 8.250 nan 0.000 0.474 170 D N -1.109 119.180 120.400 -0.184 0.000 2.503 170 D HA 0.078 4.717 4.640 -0.002 0.000 0.218 170 D C -0.449 175.711 176.300 -0.234 0.000 1.183 170 D CA -0.115 53.780 54.000 -0.175 0.000 0.827 170 D CB 0.515 41.241 40.800 -0.123 0.000 1.034 170 D HN -0.119 nan 8.370 nan 0.000 0.510 171 S N -0.414 115.089 115.700 -0.327 0.000 3.641 171 S HA -0.145 4.324 4.470 -0.002 0.000 0.346 171 S C 0.373 174.795 174.600 -0.296 0.000 1.074 171 S CA 1.054 59.023 58.200 -0.386 0.000 1.026 171 S CB -2.535 60.444 63.200 -0.368 0.000 0.908 171 S HN 0.861 nan 8.310 nan 0.000 0.479 172 T N -1.827 112.547 114.554 -0.298 0.000 2.926 172 T HA 0.826 5.175 4.350 -0.002 0.000 0.289 172 T C -0.468 173.969 174.700 -0.437 0.000 1.054 172 T CA -0.787 61.199 62.100 -0.189 0.000 1.015 172 T CB 1.394 70.190 68.868 -0.120 0.000 1.167 172 T HN 0.131 nan 8.240 nan 0.000 0.526 173 Y N -0.643 119.390 120.300 -0.446 0.000 2.650 173 Y HA 0.772 5.321 4.550 -0.002 0.000 0.331 173 Y C 0.550 176.055 175.900 -0.659 0.000 1.082 173 Y CA -0.985 56.800 58.100 -0.525 0.000 1.171 173 Y CB 2.322 40.446 38.460 -0.560 0.000 1.326 173 Y HN 0.798 nan 8.280 nan 0.000 0.513 174 S N 0.982 116.646 115.700 -0.061 0.000 2.541 174 S HA 0.627 5.096 4.470 -0.002 0.000 0.271 174 S C -1.371 173.370 174.600 0.235 0.000 1.133 174 S CA -0.811 57.489 58.200 0.166 0.000 0.876 174 S CB 1.726 64.963 63.200 0.062 0.000 1.105 174 S HN 0.579 nan 8.310 nan 0.000 0.470 175 M N 1.913 121.659 119.600 0.244 0.000 2.572 175 M HA 0.614 5.094 4.480 -0.002 0.000 0.299 175 M C -1.308 175.022 176.300 0.051 0.000 1.205 175 M CA -0.444 54.804 55.300 -0.087 0.000 0.876 175 M CB 2.207 34.586 32.600 -0.368 0.000 1.728 175 M HN 0.613 nan 8.290 nan 0.000 0.458 176 S N 1.455 117.157 115.700 0.003 0.000 2.672 176 S HA 0.548 5.017 4.470 -0.002 0.000 0.291 176 S C -1.498 173.139 174.600 0.062 0.000 1.145 176 S CA -0.432 57.899 58.200 0.217 0.000 1.013 176 S CB 1.533 64.928 63.200 0.326 0.000 1.017 176 S HN 0.670 nan 8.310 nan 0.000 0.487 177 S N 3.282 119.049 115.700 0.113 0.000 2.478 177 S HA 0.756 5.225 4.470 -0.002 0.000 0.312 177 S C -0.896 173.907 174.600 0.337 0.000 1.094 177 S CA -0.298 58.035 58.200 0.222 0.000 1.081 177 S CB 1.154 64.514 63.200 0.266 0.000 1.007 177 S HN 0.741 nan 8.310 nan 0.000 0.475 178 T N 4.770 119.431 114.554 0.179 0.000 2.848 178 T HA 0.478 4.827 4.350 -0.002 0.000 0.285 178 T C -1.181 173.349 174.700 -0.283 0.000 0.995 178 T CA -0.451 61.629 62.100 -0.033 0.000 0.970 178 T CB 1.251 70.091 68.868 -0.047 0.000 0.976 178 T HN 0.497 nan 8.240 nan 0.000 0.441 179 L N 3.554 124.381 121.223 -0.660 0.000 2.296 179 L HA 0.666 5.005 4.340 -0.002 0.000 0.286 179 L C -0.448 176.178 176.870 -0.407 0.000 1.023 179 L CA 0.142 54.552 54.840 -0.716 0.000 0.812 179 L CB 1.295 42.625 42.059 -1.216 0.000 1.223 179 L HN 0.622 nan 8.230 nan 0.000 0.421 180 T N 6.468 120.871 114.554 -0.252 0.000 2.791 180 T HA 0.711 5.060 4.350 -0.002 0.000 0.288 180 T C -0.444 174.186 174.700 -0.117 0.000 0.999 180 T CA -0.284 61.711 62.100 -0.176 0.000 0.952 180 T CB 0.844 69.638 68.868 -0.124 0.000 0.938 180 T HN 0.391 nan 8.240 nan 0.000 0.444 181 L N 1.785 122.948 121.223 -0.101 0.000 2.256 181 L HA 0.743 5.082 4.340 -0.002 0.000 0.261 181 L C 0.917 177.779 176.870 -0.014 0.000 1.022 181 L CA -1.186 53.641 54.840 -0.022 0.000 0.828 181 L CB 1.010 43.102 42.059 0.055 0.000 1.374 181 L HN 0.632 nan 8.230 nan 0.000 0.436 182 T N -3.472 111.100 114.554 0.029 0.000 2.849 182 T HA 0.218 4.567 4.350 -0.002 0.000 0.284 182 T C 0.835 175.575 174.700 0.067 0.000 1.004 182 T CA -0.548 61.569 62.100 0.029 0.000 1.021 182 T CB 1.011 69.900 68.868 0.035 0.000 1.013 182 T HN 0.680 nan 8.240 nan 0.000 0.527 183 K N 0.289 120.722 120.400 0.056 0.000 2.152 183 K HA -0.187 4.132 4.320 -0.002 0.000 0.206 183 K C 1.270 177.952 176.600 0.136 0.000 1.048 183 K CA 1.761 58.110 56.287 0.103 0.000 0.933 183 K CB -0.272 32.266 32.500 0.063 0.000 0.721 183 K HN 0.606 nan 8.250 nan 0.000 0.447 184 D N 0.780 121.233 120.400 0.088 0.000 2.117 184 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 184 D C 1.699 178.047 176.300 0.080 0.000 0.987 184 D CA 1.208 55.247 54.000 0.066 0.000 0.829 184 D CB 0.009 40.834 40.800 0.042 0.000 0.961 184 D HN 0.410 nan 8.370 nan 0.000 0.460 185 E N -0.528 119.751 120.200 0.131 0.000 2.046 185 E HA -0.162 4.187 4.350 -0.002 0.000 0.190 185 E C 1.989 178.778 176.600 0.316 0.000 0.982 185 E CA 0.372 56.894 56.400 0.202 0.000 0.800 185 E CB -0.220 29.612 29.700 0.219 0.000 0.756 185 E HN 0.267 nan 8.360 nan 0.000 0.449 186 Y N 2.489 122.893 120.300 0.172 0.000 2.053 186 Y HA -0.315 4.235 4.550 -0.001 0.000 0.277 186 Y C 2.255 178.279 175.900 0.206 0.000 1.159 186 Y CA 2.211 60.425 58.100 0.189 0.000 1.125 186 Y CB -0.307 38.150 38.460 -0.005 0.000 0.969 186 Y HN 0.024 nan 8.280 nan 0.000 0.492 187 E N 0.838 121.057 120.200 0.031 0.000 2.331 187 E HA -0.242 4.107 4.350 -0.002 0.000 0.199 187 E C 1.045 177.568 176.600 -0.128 0.000 1.008 187 E CA 1.185 57.533 56.400 -0.086 0.000 0.843 187 E CB -0.239 29.474 29.700 0.021 0.000 0.761 187 E HN 0.696 nan 8.360 nan 0.000 0.507 188 R N -0.041 120.361 120.500 -0.164 0.000 2.831 188 R HA 0.248 4.587 4.340 -0.002 0.000 0.337 188 R C -0.399 175.524 176.300 -0.629 0.000 1.200 188 R CA -0.409 55.492 56.100 -0.332 0.000 1.088 188 R CB 0.155 30.253 30.300 -0.335 0.000 1.397 188 R HN 0.057 nan 8.270 nan 0.000 0.581 189 H N -0.616 118.409 119.070 -0.076 0.000 2.990 189 H HA 0.347 4.902 4.556 -0.002 0.000 0.343 189 H C -0.174 175.049 175.328 -0.175 0.000 1.270 189 H CA -0.942 55.019 56.048 -0.146 0.000 1.118 189 H CB 1.759 31.395 29.762 -0.210 0.000 1.861 189 H HN 0.049 nan 8.280 nan 0.000 0.544 190 N N 0.045 118.673 118.700 -0.119 0.000 2.804 190 N HA -0.004 4.735 4.740 -0.002 0.000 0.233 190 N C 0.202 175.587 175.510 -0.208 0.000 1.020 190 N CA 0.165 53.139 53.050 -0.127 0.000 1.164 190 N CB 0.235 38.667 38.487 -0.092 0.000 1.571 190 N HN 0.440 nan 8.380 nan 0.000 0.551 191 S N 0.335 115.857 115.700 -0.296 0.000 2.554 191 S HA 0.472 4.941 4.470 -0.002 0.000 0.278 191 S C -1.057 173.206 174.600 -0.562 0.000 1.242 191 S CA -0.546 57.455 58.200 -0.332 0.000 1.051 191 S CB 0.685 63.762 63.200 -0.205 0.000 0.986 191 S HN 0.206 nan 8.310 nan 0.000 0.502 192 Y N 0.654 120.680 120.300 -0.457 0.000 2.326 192 Y HA 0.429 4.978 4.550 -0.001 0.000 0.329 192 Y C 0.375 176.233 175.900 -0.070 0.000 0.973 192 Y CA -0.551 57.409 58.100 -0.233 0.000 1.162 192 Y CB 2.066 40.346 38.460 -0.300 0.000 1.147 192 Y HN 0.711 nan 8.280 nan 0.000 0.456 193 T N 2.162 116.798 114.554 0.138 0.000 2.895 193 T HA 0.422 4.771 4.350 -0.002 0.000 0.283 193 T C -1.083 173.607 174.700 -0.016 0.000 1.014 193 T CA -0.619 61.516 62.100 0.058 0.000 1.037 193 T CB 1.313 70.165 68.868 -0.027 0.000 1.006 193 T HN 0.713 nan 8.240 nan 0.000 0.468 194 c N 4.612 123.047 118.600 -0.274 0.000 2.455 194 c HA 0.590 5.159 4.570 -0.002 0.000 0.321 194 c C -0.541 173.297 174.090 -0.421 0.000 1.102 194 c CA -0.628 55.258 56.329 -0.739 0.000 1.413 194 c CB -1.001 40.904 42.510 -1.009 0.000 1.952 194 c HN 1.033 nan 8.230 nan 0.000 0.428 195 E N 4.651 124.641 120.200 -0.350 0.000 2.165 195 E HA 0.717 5.066 4.350 -0.002 0.000 0.266 195 E C -0.543 175.931 176.600 -0.210 0.000 0.889 195 E CA -0.522 55.747 56.400 -0.219 0.000 0.756 195 E CB 1.784 31.401 29.700 -0.138 0.000 1.131 195 E HN 0.783 nan 8.360 nan 0.000 0.411 196 A N 3.177 125.887 122.820 -0.184 0.000 2.312 196 A HA 0.621 4.940 4.320 -0.002 0.000 0.326 196 A C -0.355 177.171 177.584 -0.096 0.000 1.172 196 A CA -0.655 51.284 52.037 -0.164 0.000 0.821 196 A CB 1.304 20.176 19.000 -0.213 0.000 1.166 196 A HN 0.641 nan 8.150 nan 0.000 0.493 197 T N 1.975 116.492 114.554 -0.063 0.000 2.812 197 T HA 0.585 4.934 4.350 -0.002 0.000 0.282 197 T C -0.654 174.069 174.700 0.039 0.000 0.990 197 T CA -0.265 61.825 62.100 -0.016 0.000 0.960 197 T CB 0.775 69.632 68.868 -0.018 0.000 0.948 197 T HN 0.739 nan 8.240 nan 0.000 0.438 198 H N 1.454 120.483 119.070 -0.068 0.000 2.895 198 H HA 0.341 4.896 4.556 -0.001 0.000 0.373 198 H C 0.809 176.131 175.328 -0.011 0.000 1.174 198 H CA -0.758 55.259 56.048 -0.052 0.000 1.144 198 H CB 2.140 31.857 29.762 -0.075 0.000 1.793 198 H HN 0.654 nan 8.280 nan 0.000 0.551 199 K N 0.929 120.947 120.400 -0.636 0.000 2.173 199 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 199 K C 1.399 177.856 176.600 -0.238 0.000 1.046 199 K CA 2.314 58.361 56.287 -0.400 0.000 0.929 199 K CB -0.158 32.093 32.500 -0.415 0.000 0.720 199 K HN 0.665 nan 8.250 nan 0.000 0.453 200 T N -1.984 112.443 114.554 -0.212 0.000 3.098 200 T HA 0.026 4.375 4.350 -0.002 0.000 0.266 200 T C 0.343 175.080 174.700 0.061 0.000 1.145 200 T CA 0.281 62.415 62.100 0.057 0.000 1.092 200 T CB -0.011 69.021 68.868 0.274 0.000 0.908 200 T HN 0.034 nan 8.240 nan 0.000 0.526 201 S N 0.143 115.863 115.700 0.033 0.000 2.541 201 S HA 0.456 4.925 4.470 -0.002 0.000 0.271 201 S C 0.969 175.571 174.600 0.004 0.000 1.133 201 S CA -0.481 57.735 58.200 0.027 0.000 0.876 201 S CB 2.077 65.301 63.200 0.041 0.000 1.105 201 S HN 0.426 nan 8.310 nan 0.000 0.470 202 T N -0.747 113.808 114.554 0.001 0.000 2.894 202 T HA 0.054 4.403 4.350 -0.002 0.000 0.258 202 T C 0.988 175.683 174.700 -0.008 0.000 1.043 202 T CA 0.707 62.803 62.100 -0.006 0.000 1.141 202 T CB -0.390 68.475 68.868 -0.004 0.000 0.873 202 T HN 0.672 nan 8.240 nan 0.000 0.449 203 S N 2.311 118.008 115.700 -0.006 0.000 2.585 203 S HA 0.600 5.069 4.470 -0.002 0.000 0.277 203 S C -3.007 171.584 174.600 -0.014 0.000 1.241 203 S CA -1.653 56.540 58.200 -0.011 0.000 1.041 203 S CB 0.908 64.102 63.200 -0.010 0.000 0.987 203 S HN 0.078 nan 8.310 nan 0.000 0.512 204 P HA 0.289 nan 4.420 nan 0.000 0.271 204 P C -0.944 176.330 177.300 -0.043 0.000 1.216 204 P CA -0.349 62.728 63.100 -0.038 0.000 0.776 204 P CB 0.177 31.848 31.700 -0.048 0.000 0.881 205 I N 3.348 123.885 120.570 -0.055 0.000 2.379 205 I HA 0.087 4.257 4.170 -0.002 0.000 0.290 205 I C -0.026 176.040 176.117 -0.085 0.000 1.063 205 I CA 0.206 61.470 61.300 -0.059 0.000 1.351 205 I CB 0.463 38.424 38.000 -0.064 0.000 1.410 205 I HN 0.024 nan 8.210 nan 0.000 0.505 206 V N 6.762 126.634 119.914 -0.070 0.000 2.459 206 V HA 0.571 4.690 4.120 -0.002 0.000 0.295 206 V C -0.043 176.013 176.094 -0.065 0.000 1.029 206 V CA -0.811 61.441 62.300 -0.080 0.000 0.874 206 V CB 1.812 33.598 31.823 -0.062 0.000 0.985 206 V HN 0.508 nan 8.190 nan 0.000 0.438 207 K N 2.157 122.511 120.400 -0.077 0.000 2.443 207 K HA 0.833 5.152 4.320 -0.002 0.000 0.252 207 K C -0.872 175.735 176.600 0.011 0.000 0.933 207 K CA -0.132 56.133 56.287 -0.038 0.000 0.792 207 K CB 2.229 34.691 32.500 -0.063 0.000 1.185 207 K HN 0.832 nan 8.250 nan 0.000 0.425 208 S N 1.433 117.176 115.700 0.072 0.000 2.705 208 S HA 0.806 5.275 4.470 -0.002 0.000 0.280 208 S C -1.661 173.091 174.600 0.252 0.000 1.174 208 S CA -0.912 57.362 58.200 0.124 0.000 0.823 208 S CB 0.973 64.181 63.200 0.014 0.000 1.162 208 S HN 0.501 nan 8.310 nan 0.000 0.487 209 F N -0.246 119.763 119.950 0.098 0.000 2.703 209 F HA 0.745 5.271 4.527 -0.002 0.000 0.308 209 F C -1.447 174.435 175.800 0.136 0.000 1.126 209 F CA -0.924 57.132 58.000 0.093 0.000 0.959 209 F CB 0.911 39.965 39.000 0.090 0.000 1.297 209 F HN 0.508 nan 8.300 nan 0.000 0.441 210 N N 1.862 120.631 118.700 0.114 0.000 2.399 210 N HA 0.493 5.232 4.740 -0.002 0.000 0.295 210 N C -0.274 175.353 175.510 0.196 0.000 1.048 210 N CA -0.762 52.292 53.050 0.008 0.000 0.886 210 N CB 1.687 40.189 38.487 0.024 0.000 1.185 210 N HN 0.885 nan 8.380 nan 0.000 0.487 211 R N 2.790 123.380 120.500 0.151 0.000 2.847 211 R HA 0.411 4.750 4.340 -0.002 0.000 0.157 211 R C -0.498 175.871 176.300 0.115 0.000 0.803 211 R CA -0.506 55.738 56.100 0.240 0.000 1.442 211 R CB -0.561 29.778 30.300 0.065 0.000 0.748 211 R HN 0.733 nan 8.270 nan 0.000 0.554 212 N N 0.142 118.881 118.700 0.065 0.000 4.158 212 N HA -0.116 4.623 4.740 -0.002 0.000 0.317 212 N C -1.352 174.190 175.510 0.054 0.000 2.211 212 N CA 0.711 53.784 53.050 0.039 0.000 2.884 212 N CB -0.141 38.356 38.487 0.016 0.000 0.321 212 N HN 0.833 nan 8.380 nan 0.000 0.668 213 E N -1.714 118.510 120.200 0.040 0.000 2.769 213 E HA -0.206 4.143 4.350 -0.002 0.000 0.303 213 E C 0.448 177.075 176.600 0.045 0.000 0.962 213 E CA 0.890 57.312 56.400 0.038 0.000 0.940 213 E CB -2.219 27.503 29.700 0.035 0.000 1.437 213 E HN 1.450 nan 8.360 nan 0.000 0.401 214 C N 0.000 119.331 119.300 0.051 0.000 2.653 214 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 214 C CA 0.000 59.051 59.018 0.055 0.000 1.963 214 C CB 0.000 27.764 27.740 0.039 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568