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 1yau_1_H DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.748 174.700 0.080 0.000 1.109 1 T CA 0.000 62.142 62.100 0.070 0.000 1.349 1 T CB 0.000 68.910 68.868 0.070 0.000 0.612 2 T N 2.419 117.012 114.554 0.066 0.000 2.879 2 T HA 0.789 5.139 4.350 -0.000 0.000 0.290 2 T C -0.383 174.345 174.700 0.045 0.000 0.993 2 T CA -0.782 61.358 62.100 0.066 0.000 0.975 2 T CB 1.692 70.600 68.868 0.068 0.000 0.981 2 T HN 0.881 nan 8.240 nan 0.000 0.439 3 T N -0.387 114.193 114.554 0.043 0.000 2.903 3 T HA 0.842 5.192 4.350 -0.000 0.000 0.299 3 T C -1.237 173.467 174.700 0.006 0.000 1.093 3 T CA -0.824 61.293 62.100 0.030 0.000 1.002 3 T CB 1.984 70.881 68.868 0.049 0.000 1.127 3 T HN 0.551 nan 8.240 nan 0.000 0.488 4 V N 0.822 120.732 119.914 -0.007 0.000 2.932 4 V HA 0.897 5.017 4.120 -0.000 0.000 0.307 4 V C -0.407 175.681 176.094 -0.010 0.000 1.147 4 V CA 0.031 62.308 62.300 -0.038 0.000 0.951 4 V CB 1.961 33.738 31.823 -0.077 0.000 1.031 4 V HN 1.504 nan 8.190 nan 0.000 0.426 5 G N 5.961 114.759 108.800 -0.004 0.000 2.666 5 G HA2 0.702 4.662 3.960 -0.000 0.000 0.303 5 G HA3 0.702 4.662 3.960 -0.000 0.000 0.303 5 G C -1.141 173.774 174.900 0.025 0.000 1.412 5 G CA -0.481 44.632 45.100 0.021 0.000 0.979 5 G HN 1.309 nan 8.290 nan 0.000 0.507 6 I N 0.284 120.876 120.570 0.037 0.000 2.569 6 I HA 0.818 4.988 4.170 -0.000 0.000 0.296 6 I C 0.094 176.265 176.117 0.090 0.000 1.028 6 I CA -0.866 60.478 61.300 0.073 0.000 1.082 6 I CB 2.630 40.701 38.000 0.118 0.000 1.264 6 I HN 0.464 nan 8.210 nan 0.000 0.429 7 T N 4.087 118.701 114.554 0.100 0.000 2.928 7 T HA 0.747 5.097 4.350 -0.000 0.000 0.284 7 T C -0.283 174.510 174.700 0.155 0.000 1.008 7 T CA -0.599 61.552 62.100 0.086 0.000 1.057 7 T CB 1.708 70.590 68.868 0.023 0.000 1.018 7 T HN 0.653 nan 8.240 nan 0.000 0.493 8 L N 0.776 122.048 121.223 0.082 0.000 2.194 8 L HA 0.506 4.846 4.340 -0.000 0.000 0.248 8 L C 1.613 178.491 176.870 0.013 0.000 1.071 8 L CA -1.507 53.366 54.840 0.055 0.000 0.901 8 L CB 1.240 43.314 42.059 0.025 0.000 1.497 8 L HN 0.643 nan 8.230 nan 0.000 0.442 9 K N 0.162 120.560 120.400 -0.004 0.000 2.030 9 K HA -0.189 4.131 4.320 -0.000 0.000 0.222 9 K C -0.112 176.473 176.600 -0.025 0.000 1.056 9 K CA 2.071 58.349 56.287 -0.016 0.000 0.957 9 K CB -0.118 32.371 32.500 -0.019 0.000 0.727 9 K HN 0.497 nan 8.250 nan 0.000 0.452 10 D N -0.800 119.587 120.400 -0.022 0.000 2.819 10 D HA 0.335 4.975 4.640 -0.000 0.000 0.326 10 D C -1.018 175.272 176.300 -0.017 0.000 1.408 10 D CA 0.029 54.013 54.000 -0.028 0.000 0.811 10 D CB 1.124 41.909 40.800 -0.024 0.000 1.148 10 D HN 0.239 nan 8.370 nan 0.000 0.457 11 A N -0.051 122.763 122.820 -0.010 0.000 2.556 11 A HA 0.718 5.038 4.320 -0.000 0.000 0.294 11 A C -1.015 176.576 177.584 0.012 0.000 1.091 11 A CA -0.583 51.456 52.037 0.003 0.000 0.704 11 A CB 1.931 20.931 19.000 0.001 0.000 1.300 11 A HN -0.040 nan 8.150 nan 0.000 0.406 12 V N 1.460 121.387 119.914 0.020 0.000 2.604 12 V HA 0.568 4.688 4.120 -0.000 0.000 0.305 12 V C -0.701 175.398 176.094 0.008 0.000 1.043 12 V CA -0.244 62.075 62.300 0.031 0.000 0.888 12 V CB 1.608 33.467 31.823 0.060 0.000 0.995 12 V HN 0.714 nan 8.190 nan 0.000 0.429 13 I N 4.982 125.559 120.570 0.011 0.000 2.466 13 I HA 0.567 4.737 4.170 -0.000 0.000 0.289 13 I C -0.485 175.627 176.117 -0.008 0.000 1.026 13 I CA -0.282 61.008 61.300 -0.016 0.000 1.078 13 I CB 1.870 39.865 38.000 -0.008 0.000 1.249 13 I HN 0.426 nan 8.210 nan 0.000 0.429 14 M N 5.403 124.986 119.600 -0.029 0.000 2.464 14 M HA 0.847 5.326 4.480 -0.000 0.000 0.308 14 M C -0.832 175.456 176.300 -0.021 0.000 1.127 14 M CA -0.592 54.707 55.300 -0.003 0.000 0.913 14 M CB 2.609 35.231 32.600 0.037 0.000 1.689 14 M HN 0.653 nan 8.290 nan 0.000 0.445 15 A N 1.197 124.011 122.820 -0.010 0.000 2.594 15 A HA 0.928 5.248 4.320 -0.000 0.000 0.295 15 A C -0.747 176.833 177.584 -0.007 0.000 1.071 15 A CA -0.594 51.432 52.037 -0.018 0.000 0.685 15 A CB 1.882 20.865 19.000 -0.027 0.000 1.285 15 A HN 0.841 nan 8.150 nan 0.000 0.405 16 T N -1.365 113.182 114.554 -0.013 0.000 2.841 16 T HA 0.759 5.109 4.350 -0.000 0.000 0.296 16 T C -0.195 174.501 174.700 -0.008 0.000 1.166 16 T CA -0.228 61.870 62.100 -0.003 0.000 1.007 16 T CB 1.533 70.400 68.868 -0.002 0.000 1.253 16 T HN 0.999 nan 8.240 nan 0.000 0.511 17 E N 0.905 121.107 120.200 0.003 0.000 3.552 17 E HA 0.618 4.968 4.350 -0.000 0.000 0.264 17 E C 0.427 177.030 176.600 0.005 0.000 1.170 17 E CA -0.912 55.489 56.400 0.002 0.000 1.313 17 E CB 0.594 30.298 29.700 0.008 0.000 1.522 17 E HN 0.630 nan 8.360 nan 0.000 0.653 18 R N -1.335 119.172 120.500 0.012 0.000 2.519 18 R HA 0.236 4.575 4.340 -0.000 0.000 0.375 18 R C -0.109 176.215 176.300 0.039 0.000 0.926 18 R CA -0.377 55.734 56.100 0.017 0.000 1.166 18 R CB 0.634 30.939 30.300 0.008 0.000 1.626 18 R HN 0.339 nan 8.270 nan 0.000 0.529 19 R N 1.619 122.143 120.500 0.041 0.000 2.442 19 R HA 0.217 4.557 4.340 -0.000 0.000 0.291 19 R C -0.706 175.634 176.300 0.066 0.000 1.069 19 R CA 0.116 56.248 56.100 0.052 0.000 1.022 19 R CB 0.813 31.138 30.300 0.043 0.000 0.976 19 R HN -0.195 nan 8.270 nan 0.000 0.443 20 V N 4.949 124.913 119.914 0.083 0.000 2.378 20 V HA 0.297 4.417 4.120 -0.000 0.000 0.288 20 V C -0.020 176.100 176.094 0.043 0.000 1.016 20 V CA -0.647 61.708 62.300 0.091 0.000 0.840 20 V CB 1.456 33.384 31.823 0.175 0.000 0.994 20 V HN 1.008 nan 8.190 nan 0.000 0.431 21 T N 2.124 116.701 114.554 0.037 0.000 2.932 21 T HA 0.766 5.116 4.350 -0.000 0.000 0.289 21 T C -0.426 174.278 174.700 0.008 0.000 1.039 21 T CA -0.771 61.344 62.100 0.025 0.000 1.024 21 T CB 2.177 71.079 68.868 0.057 0.000 1.090 21 T HN 0.559 nan 8.240 nan 0.000 0.496 22 M N 2.369 121.970 119.600 0.001 0.000 1.999 22 M HA 0.428 4.908 4.480 -0.000 0.000 0.299 22 M C -0.271 176.078 176.300 0.081 0.000 0.900 22 M CA -0.031 55.275 55.300 0.011 0.000 0.904 22 M CB 0.165 32.726 32.600 -0.064 0.000 1.477 22 M HN 1.036 nan 8.290 nan 0.000 0.403 23 E N 2.283 122.525 120.200 0.069 0.000 3.132 23 E HA -0.349 4.001 4.350 -0.000 0.000 0.362 23 E C 0.119 176.774 176.600 0.091 0.000 1.473 23 E CA 2.862 59.308 56.400 0.077 0.000 1.471 23 E CB -0.658 29.093 29.700 0.085 0.000 1.727 23 E HN 1.021 nan 8.360 nan 0.000 0.509 24 N N -0.129 118.632 118.700 0.102 0.000 2.353 24 N HA 0.060 4.800 4.740 -0.000 0.000 0.185 24 N C 0.259 175.855 175.510 0.142 0.000 1.098 24 N CA 0.131 53.234 53.050 0.088 0.000 0.872 24 N CB 0.098 38.613 38.487 0.046 0.000 0.970 24 N HN 0.120 nan 8.380 nan 0.000 0.467 25 F N 2.422 122.365 119.950 -0.011 0.000 2.438 25 F HA 0.367 4.894 4.527 -0.000 0.000 0.360 25 F C -0.127 175.652 175.800 -0.036 0.000 1.118 25 F CA -2.157 55.829 58.000 -0.024 0.000 1.164 25 F CB 0.029 39.013 39.000 -0.027 0.000 1.131 25 F HN -0.050 nan 8.300 nan 0.000 0.527 26 I N 8.409 129.217 120.570 0.397 0.000 2.389 26 I HA -0.043 4.127 4.170 -0.000 0.000 0.295 26 I C 1.321 177.485 176.117 0.077 0.000 1.117 26 I CA 0.021 61.423 61.300 0.170 0.000 1.317 26 I CB 0.576 38.644 38.000 0.112 0.000 1.431 26 I HN 0.619 nan 8.210 nan 0.000 0.521 27 M N 4.346 123.824 119.600 -0.204 0.000 2.248 27 M HA 0.062 4.542 4.480 -0.000 0.000 0.265 27 M C 0.389 176.243 176.300 -0.743 0.000 1.079 27 M CA 1.270 56.216 55.300 -0.589 0.000 1.150 27 M CB -0.175 31.960 32.600 -0.774 0.000 1.366 27 M HN 0.482 nan 8.290 nan 0.000 0.433 28 H N 0.317 119.376 119.070 -0.020 0.000 2.744 28 H HA 0.300 4.856 4.556 -0.000 0.000 0.339 28 H C 0.047 175.382 175.328 0.012 0.000 1.004 28 H CA -0.308 55.738 56.048 -0.004 0.000 1.257 28 H CB 1.159 30.914 29.762 -0.012 0.000 1.552 28 H HN 0.087 nan 8.280 nan 0.000 0.522 29 K N 1.052 121.512 120.400 0.100 0.000 2.432 29 K HA 0.020 4.340 4.320 -0.000 0.000 0.196 29 K C 0.645 177.282 176.600 0.061 0.000 1.038 29 K CA 0.423 56.749 56.287 0.065 0.000 0.986 29 K CB 0.769 33.297 32.500 0.046 0.000 0.782 29 K HN 0.348 nan 8.250 nan 0.000 0.485 30 N N 0.849 119.597 118.700 0.079 0.000 2.628 30 N HA 0.070 4.810 4.740 -0.000 0.000 0.299 30 N C -0.629 174.899 175.510 0.029 0.000 1.834 30 N CA -0.067 53.009 53.050 0.043 0.000 0.871 30 N CB 1.049 39.558 38.487 0.036 0.000 1.377 30 N HN 0.100 nan 8.380 nan 0.000 0.493 31 G N 0.528 109.352 108.800 0.040 0.000 2.599 31 G HA2 0.164 4.124 3.960 -0.000 0.000 0.264 31 G HA3 0.164 4.124 3.960 -0.000 0.000 0.264 31 G C -0.362 174.532 174.900 -0.011 0.000 1.200 31 G CA -0.207 44.902 45.100 0.015 0.000 0.896 31 G HN 0.162 nan 8.290 nan 0.000 0.536 32 K N -0.158 120.233 120.400 -0.014 0.000 2.274 32 K HA 0.383 4.703 4.320 -0.000 0.000 0.262 32 K C 0.009 176.542 176.600 -0.112 0.000 0.961 32 K CA -0.571 55.635 56.287 -0.136 0.000 0.833 32 K CB 0.902 33.267 32.500 -0.224 0.000 1.102 32 K HN 0.447 nan 8.250 nan 0.000 0.436 33 K N 3.153 123.434 120.400 -0.198 0.000 2.477 33 K HA 0.137 4.457 4.320 -0.000 0.000 0.208 33 K C -0.582 175.993 176.600 -0.041 0.000 1.117 33 K CA -0.340 55.958 56.287 0.018 0.000 1.039 33 K CB 0.639 33.170 32.500 0.051 0.000 0.937 33 K HN 0.271 nan 8.250 nan 0.000 0.570 34 L N 0.802 121.784 121.223 -0.401 0.000 2.356 34 L HA 0.565 4.905 4.340 -0.000 0.000 0.277 34 L C -1.650 174.913 176.870 -0.511 0.000 0.996 34 L CA -0.533 54.178 54.840 -0.215 0.000 0.822 34 L CB 0.839 42.843 42.059 -0.093 0.000 1.256 34 L HN -0.116 nan 8.230 nan 0.000 0.413 35 F N 2.480 122.473 119.950 0.071 0.000 2.578 35 F HA 0.456 4.983 4.527 -0.000 0.000 0.311 35 F C -0.122 175.614 175.800 -0.107 0.000 1.094 35 F CA -0.562 57.433 58.000 -0.008 0.000 0.923 35 F CB 1.926 40.905 39.000 -0.035 0.000 1.230 35 F HN 0.475 nan 8.300 nan 0.000 0.450 36 Q N 3.525 123.196 119.800 -0.215 0.000 2.296 36 Q HA 0.379 4.719 4.340 -0.000 0.000 0.262 36 Q C 0.335 176.210 176.000 -0.208 0.000 0.981 36 Q CA -0.028 55.400 55.803 -0.624 0.000 0.905 36 Q CB 0.858 28.931 28.738 -1.108 0.000 1.186 36 Q HN 0.866 nan 8.270 nan 0.000 0.399 37 I N -0.559 119.927 120.570 -0.139 0.000 4.227 37 I HA 0.526 4.696 4.170 -0.000 0.000 0.334 37 I C -0.184 175.893 176.117 -0.067 0.000 1.341 37 I CA -0.317 60.941 61.300 -0.070 0.000 1.123 37 I CB 0.759 38.741 38.000 -0.030 0.000 1.097 37 I HN 0.375 nan 8.210 nan 0.000 0.399 38 D N -0.125 120.228 120.400 -0.080 0.000 2.692 38 D HA 0.234 4.874 4.640 -0.000 0.000 0.290 38 D C 0.712 176.959 176.300 -0.090 0.000 1.281 38 D CA -0.039 53.931 54.000 -0.050 0.000 0.804 38 D CB 1.812 42.616 40.800 0.007 0.000 1.331 38 D HN -0.117 nan 8.370 nan 0.000 0.432 39 T N -0.067 114.420 114.554 -0.113 0.000 2.685 39 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 39 T C 0.789 175.208 174.700 -0.468 0.000 1.034 39 T CA 1.640 63.540 62.100 -0.332 0.000 1.149 39 T CB -0.319 68.290 68.868 -0.433 0.000 0.860 39 T HN 0.403 nan 8.240 nan 0.000 0.449 40 Y N 0.941 121.298 120.300 0.094 0.000 2.672 40 Y HA 0.423 4.973 4.550 -0.000 0.000 0.272 40 Y C 0.075 176.071 175.900 0.160 0.000 1.055 40 Y CA -0.797 57.388 58.100 0.141 0.000 1.151 40 Y CB 0.312 38.837 38.460 0.109 0.000 1.190 40 Y HN -0.033 nan 8.280 nan 0.000 0.574 41 T N 0.010 114.704 114.554 0.233 0.000 2.921 41 T HA 0.690 5.040 4.350 -0.000 0.000 0.297 41 T C 0.114 174.917 174.700 0.172 0.000 1.013 41 T CA -0.827 61.393 62.100 0.200 0.000 0.990 41 T CB 1.815 70.753 68.868 0.116 0.000 1.023 41 T HN 0.408 nan 8.240 nan 0.000 0.447 42 G N 1.602 110.560 108.800 0.263 0.000 2.537 42 G HA2 0.787 4.747 3.960 -0.000 0.000 0.308 42 G HA3 0.787 4.747 3.960 -0.000 0.000 0.308 42 G C -1.422 173.604 174.900 0.209 0.000 1.237 42 G CA -0.796 44.487 45.100 0.305 0.000 0.968 42 G HN 0.728 nan 8.290 nan 0.000 0.481 43 M N 1.325 121.049 119.600 0.208 0.000 2.378 43 M HA 0.549 5.029 4.480 -0.000 0.000 0.289 43 M C -0.393 176.040 176.300 0.222 0.000 1.136 43 M CA -0.603 54.803 55.300 0.177 0.000 0.917 43 M CB 2.408 35.081 32.600 0.122 0.000 1.669 43 M HN 0.719 nan 8.290 nan 0.000 0.461 44 T N 2.618 117.274 114.554 0.171 0.000 2.918 44 T HA 0.801 5.151 4.350 -0.000 0.000 0.286 44 T C -0.372 174.419 174.700 0.151 0.000 1.026 44 T CA -0.826 61.374 62.100 0.167 0.000 1.031 44 T CB 1.248 70.182 68.868 0.110 0.000 1.046 44 T HN 0.706 nan 8.240 nan 0.000 0.479 45 I N -0.616 120.054 120.570 0.167 0.000 2.569 45 I HA 0.915 5.085 4.170 -0.000 0.000 0.296 45 I C -0.647 175.530 176.117 0.101 0.000 1.028 45 I CA -1.537 59.837 61.300 0.124 0.000 1.082 45 I CB 1.825 39.908 38.000 0.139 0.000 1.264 45 I HN 0.959 nan 8.210 nan 0.000 0.429 46 A N 3.792 126.658 122.820 0.078 0.000 2.449 46 A HA 1.011 5.331 4.320 -0.000 0.000 0.302 46 A C 0.024 177.645 177.584 0.063 0.000 1.048 46 A CA -0.023 52.057 52.037 0.072 0.000 0.708 46 A CB 1.222 20.265 19.000 0.072 0.000 1.274 46 A HN 1.960 nan 8.150 nan 0.000 0.410 47 G N -0.424 108.412 108.800 0.060 0.000 2.384 47 G HA2 0.331 4.291 3.960 -0.000 0.000 0.200 47 G HA3 0.331 4.291 3.960 -0.000 0.000 0.200 47 G C -0.744 174.185 174.900 0.049 0.000 1.205 47 G CA -0.220 44.912 45.100 0.053 0.000 1.116 47 G HN 1.984 nan 8.290 nan 0.000 0.547 48 L N 1.211 122.461 121.223 0.045 0.000 2.462 48 L HA 0.480 4.820 4.340 -0.000 0.000 0.272 48 L C 1.843 178.733 176.870 0.034 0.000 1.166 48 L CA 0.651 55.514 54.840 0.037 0.000 0.880 48 L CB 1.250 43.329 42.059 0.033 0.000 1.142 48 L HN 0.715 nan 8.230 nan 0.000 0.473 49 V N 5.317 125.248 119.914 0.029 0.000 2.261 49 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 49 V C 2.191 178.286 176.094 0.002 0.000 1.047 49 V CA 2.167 64.481 62.300 0.024 0.000 1.015 49 V CB -1.449 30.392 31.823 0.030 0.000 0.642 49 V HN 1.058 nan 8.190 nan 0.000 0.446 50 G N -0.275 108.524 108.800 -0.002 0.000 2.476 50 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 50 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 50 G C 1.262 176.149 174.900 -0.021 0.000 1.164 50 G CA 1.279 46.368 45.100 -0.019 0.000 0.768 50 G HN 0.504 nan 8.290 nan 0.000 0.560 51 D N 0.781 121.193 120.400 0.020 0.000 2.097 51 D HA 0.019 4.659 4.640 -0.000 0.000 0.197 51 D C 2.869 179.182 176.300 0.023 0.000 0.984 51 D CA 1.229 55.288 54.000 0.098 0.000 0.826 51 D CB -0.584 40.316 40.800 0.166 0.000 0.973 51 D HN 0.283 nan 8.370 nan 0.000 0.460 52 A N 0.737 123.551 122.820 -0.009 0.000 1.908 52 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 52 A C 2.115 179.602 177.584 -0.161 0.000 1.181 52 A CA 1.606 53.603 52.037 -0.066 0.000 0.627 52 A CB -0.621 18.373 19.000 -0.010 0.000 0.818 52 A HN 0.244 nan 8.150 nan 0.000 0.445 53 Q N -0.715 118.994 119.800 -0.152 0.000 2.079 53 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 53 Q C 2.150 177.983 176.000 -0.277 0.000 0.974 53 Q CA 1.423 57.091 55.803 -0.225 0.000 0.840 53 Q CB -0.350 28.304 28.738 -0.140 0.000 0.898 53 Q HN 0.462 nan 8.270 nan 0.000 0.430 54 V N 1.414 121.167 119.914 -0.269 0.000 2.324 54 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 54 V C 2.185 177.906 176.094 -0.622 0.000 1.060 54 V CA 1.678 63.708 62.300 -0.451 0.000 1.042 54 V CB -0.479 31.116 31.823 -0.380 0.000 0.650 54 V HN 0.362 nan 8.190 nan 0.000 0.450 55 L N -0.964 119.988 121.223 -0.451 0.000 2.093 55 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 55 L C 2.422 179.135 176.870 -0.262 0.000 1.085 55 L CA 0.980 55.590 54.840 -0.382 0.000 0.755 55 L CB -0.509 41.332 42.059 -0.364 0.000 0.904 55 L HN 0.199 nan 8.230 nan 0.000 0.435 56 V N -0.153 119.567 119.914 -0.322 0.000 2.307 56 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 56 V C 2.615 178.553 176.094 -0.261 0.000 1.045 56 V CA 1.695 63.773 62.300 -0.371 0.000 1.024 56 V CB -0.555 30.828 31.823 -0.732 0.000 0.651 56 V HN 0.409 nan 8.190 nan 0.000 0.449 57 R N -1.173 119.181 120.500 -0.242 0.000 2.083 57 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 57 R C 2.360 178.686 176.300 0.043 0.000 1.137 57 R CA 1.958 57.993 56.100 -0.107 0.000 0.951 57 R CB -0.564 29.678 30.300 -0.098 0.000 0.851 57 R HN 0.438 nan 8.270 nan 0.000 0.434 58 Y N 0.330 120.558 120.300 -0.119 0.000 2.165 58 Y HA -0.179 4.371 4.550 -0.000 0.000 0.286 58 Y C 2.376 178.215 175.900 -0.102 0.000 1.155 58 Y CA 0.956 58.995 58.100 -0.101 0.000 1.164 58 Y CB -0.323 38.066 38.460 -0.119 0.000 0.978 58 Y HN 0.025 nan 8.280 nan 0.000 0.513 59 M N -0.225 119.397 119.600 0.036 0.000 2.160 59 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 59 M C 2.002 178.283 176.300 -0.031 0.000 1.073 59 M CA 1.234 56.519 55.300 -0.025 0.000 1.142 59 M CB -1.077 31.486 32.600 -0.061 0.000 1.358 59 M HN 0.116 nan 8.290 nan 0.000 0.422 60 K N 0.241 120.616 120.400 -0.042 0.000 2.074 60 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 60 K C 2.055 178.646 176.600 -0.015 0.000 1.048 60 K CA 1.725 57.990 56.287 -0.036 0.000 0.926 60 K CB -0.258 32.214 32.500 -0.047 0.000 0.713 60 K HN 0.311 nan 8.250 nan 0.000 0.444 61 A N 1.149 123.969 122.820 -0.001 0.000 1.872 61 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 61 A C 2.077 179.663 177.584 0.003 0.000 1.187 61 A CA 1.580 53.620 52.037 0.005 0.000 0.614 61 A CB -0.338 18.672 19.000 0.016 0.000 0.826 61 A HN 0.272 nan 8.150 nan 0.000 0.442 62 E N 0.457 120.655 120.200 -0.003 0.000 2.072 62 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 62 E C 1.817 178.436 176.600 0.033 0.000 0.985 62 E CA 1.122 57.523 56.400 0.001 0.000 0.801 62 E CB -0.432 29.251 29.700 -0.029 0.000 0.750 62 E HN 0.554 nan 8.360 nan 0.000 0.452 63 L N 0.382 121.608 121.223 0.005 0.000 2.093 63 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 63 L C 2.651 179.558 176.870 0.063 0.000 1.085 63 L CA 1.663 56.511 54.840 0.014 0.000 0.755 63 L CB -0.521 41.523 42.059 -0.025 0.000 0.904 63 L HN 0.321 nan 8.230 nan 0.000 0.435 64 E N 0.543 120.764 120.200 0.035 0.000 2.051 64 E HA -0.266 4.084 4.350 -0.000 0.000 0.192 64 E C 2.245 178.874 176.600 0.049 0.000 0.991 64 E CA 1.049 57.469 56.400 0.034 0.000 0.799 64 E CB 0.033 29.739 29.700 0.010 0.000 0.748 64 E HN 0.228 nan 8.360 nan 0.000 0.449 65 L N 0.411 121.664 121.223 0.049 0.000 1.989 65 L HA -0.204 4.135 4.340 -0.000 0.000 0.211 65 L C 2.259 179.166 176.870 0.063 0.000 1.071 65 L CA 1.999 56.863 54.840 0.041 0.000 0.749 65 L CB -1.046 41.030 42.059 0.029 0.000 0.890 65 L HN 0.289 nan 8.230 nan 0.000 0.431 66 Y N 0.371 120.658 120.300 -0.020 0.000 2.151 66 Y HA -0.346 4.204 4.550 -0.000 0.000 0.284 66 Y C 2.942 178.838 175.900 -0.007 0.000 1.166 66 Y CA 2.462 60.553 58.100 -0.016 0.000 1.163 66 Y CB -0.237 38.211 38.460 -0.019 0.000 0.974 66 Y HN 0.239 nan 8.280 nan 0.000 0.511 67 R N -0.585 120.036 120.500 0.202 0.000 2.081 67 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 67 R C 1.935 178.250 176.300 0.025 0.000 1.131 67 R CA 1.604 57.781 56.100 0.127 0.000 0.960 67 R CB -0.363 30.005 30.300 0.114 0.000 0.856 67 R HN 0.328 nan 8.270 nan 0.000 0.436 68 L N 1.253 122.482 121.223 0.009 0.000 2.046 68 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 68 L C 2.359 179.198 176.870 -0.052 0.000 1.077 68 L CA 1.765 56.595 54.840 -0.016 0.000 0.747 68 L CB -1.049 41.004 42.059 -0.010 0.000 0.896 68 L HN 0.288 nan 8.230 nan 0.000 0.432 69 Q N -1.233 118.511 119.800 -0.094 0.000 2.083 69 Q HA -0.147 4.193 4.340 -0.000 0.000 0.198 69 Q C 2.212 178.103 176.000 -0.183 0.000 0.969 69 Q CA 1.224 56.944 55.803 -0.138 0.000 0.838 69 Q CB -0.019 28.613 28.738 -0.178 0.000 0.900 69 Q HN 0.255 nan 8.270 nan 0.000 0.436 70 R N -0.120 120.221 120.500 -0.265 0.000 2.223 70 R HA 0.163 4.503 4.340 -0.000 0.000 0.198 70 R C 0.180 176.420 176.300 -0.100 0.000 0.984 70 R CA 0.216 56.166 56.100 -0.250 0.000 1.018 70 R CB 0.317 30.347 30.300 -0.450 0.000 0.945 70 R HN 0.088 nan 8.270 nan 0.000 0.479 71 R N -1.150 119.317 120.500 -0.055 0.000 3.875 71 R HA -0.137 4.203 4.340 -0.000 0.000 0.321 71 R C -0.895 175.422 176.300 0.029 0.000 1.196 71 R CA 1.005 57.102 56.100 -0.006 0.000 0.868 71 R CB -2.297 27.996 30.300 -0.011 0.000 1.333 71 R HN 0.215 nan 8.270 nan 0.000 0.522 72 V N -3.923 116.024 119.914 0.056 0.000 3.049 72 V HA 0.479 4.599 4.120 -0.000 0.000 0.309 72 V C -0.065 176.136 176.094 0.178 0.000 1.148 72 V CA -1.425 60.939 62.300 0.106 0.000 0.990 72 V CB 2.267 34.148 31.823 0.097 0.000 1.039 72 V HN 0.146 nan 8.190 nan 0.000 0.430 73 N N 2.213 121.019 118.700 0.177 0.000 2.492 73 N HA 0.342 5.082 4.740 -0.000 0.000 0.262 73 N C 0.018 175.633 175.510 0.176 0.000 1.202 73 N CA -0.136 53.026 53.050 0.187 0.000 0.926 73 N CB 0.613 39.215 38.487 0.192 0.000 1.078 73 N HN 0.939 nan 8.380 nan 0.000 0.454 74 M N 3.274 122.923 119.600 0.081 0.000 2.336 74 M HA 0.015 4.495 4.480 -0.000 0.000 0.371 74 M C -2.127 174.116 176.300 -0.095 0.000 1.542 74 M CA -0.775 54.384 55.300 -0.235 0.000 0.959 74 M CB 0.385 32.614 32.600 -0.618 0.000 2.033 74 M HN 0.337 nan 8.290 nan 0.000 0.472 75 P HA -0.074 nan 4.420 nan 0.000 0.265 75 P C 0.642 177.880 177.300 -0.103 0.000 1.187 75 P CA -0.243 62.829 63.100 -0.046 0.000 0.766 75 P CB 0.300 31.972 31.700 -0.047 0.000 0.820 76 I N 2.155 122.700 120.570 -0.041 0.000 2.208 76 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 76 I C 2.003 177.931 176.117 -0.315 0.000 1.097 76 I CA 1.773 63.042 61.300 -0.050 0.000 1.363 76 I CB -1.414 36.701 38.000 0.191 0.000 1.051 76 I HN 0.558 nan 8.210 nan 0.000 0.413 77 E N 0.837 120.808 120.200 -0.382 0.000 2.204 77 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 77 E C 2.245 178.555 176.600 -0.484 0.000 0.990 77 E CA 1.203 57.224 56.400 -0.631 0.000 0.821 77 E CB 0.108 29.635 29.700 -0.287 0.000 0.750 77 E HN 0.487 nan 8.360 nan 0.000 0.477 78 A N 0.018 122.647 122.820 -0.319 0.000 1.970 78 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 78 A C 2.296 179.703 177.584 -0.295 0.000 1.170 78 A CA 0.807 52.683 52.037 -0.269 0.000 0.645 78 A CB -0.279 18.575 19.000 -0.244 0.000 0.816 78 A HN 0.187 nan 8.150 nan 0.000 0.447 79 V N 0.117 119.850 119.914 -0.302 0.000 2.295 79 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 79 V C 3.051 178.987 176.094 -0.264 0.000 1.049 79 V CA 2.049 64.197 62.300 -0.253 0.000 1.024 79 V CB -1.277 30.436 31.823 -0.184 0.000 0.648 79 V HN 0.584 nan 8.190 nan 0.000 0.447 80 A N -0.345 122.235 122.820 -0.400 0.000 1.930 80 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 80 A C 2.393 179.807 177.584 -0.283 0.000 1.175 80 A CA 2.394 54.186 52.037 -0.408 0.000 0.627 80 A CB -0.946 17.540 19.000 -0.856 0.000 0.815 80 A HN 0.510 nan 8.150 nan 0.000 0.443 81 T N 0.223 114.603 114.554 -0.290 0.000 2.708 81 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 81 T C 1.839 176.459 174.700 -0.133 0.000 1.037 81 T CA 1.494 63.485 62.100 -0.181 0.000 1.146 81 T CB -0.419 68.348 68.868 -0.169 0.000 0.865 81 T HN 0.316 nan 8.240 nan 0.000 0.435 82 L N 1.019 122.153 121.223 -0.149 0.000 1.990 82 L HA -0.047 4.293 4.340 -0.000 0.000 0.213 82 L C 2.229 179.042 176.870 -0.094 0.000 1.072 82 L CA 1.692 56.462 54.840 -0.115 0.000 0.755 82 L CB -0.840 41.138 42.059 -0.136 0.000 0.889 82 L HN 0.252 nan 8.230 nan 0.000 0.432 83 L N -1.272 119.886 121.223 -0.109 0.000 2.046 83 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 83 L C 2.737 179.569 176.870 -0.064 0.000 1.077 83 L CA 1.551 56.336 54.840 -0.093 0.000 0.747 83 L CB -0.634 41.366 42.059 -0.100 0.000 0.896 83 L HN 0.478 nan 8.230 nan 0.000 0.432 84 S N 0.176 115.836 115.700 -0.068 0.000 2.353 84 S HA -0.218 4.252 4.470 -0.000 0.000 0.222 84 S C 1.848 176.432 174.600 -0.028 0.000 1.035 84 S CA 1.812 59.986 58.200 -0.043 0.000 1.025 84 S CB -0.241 62.926 63.200 -0.056 0.000 0.902 84 S HN 0.443 nan 8.310 nan 0.000 0.440 85 N N 1.257 119.936 118.700 -0.034 0.000 2.069 85 N HA -0.068 4.672 4.740 -0.000 0.000 0.191 85 N C 1.901 177.414 175.510 0.005 0.000 1.031 85 N CA 1.781 54.821 53.050 -0.017 0.000 0.852 85 N CB -0.592 37.881 38.487 -0.024 0.000 1.018 85 N HN 0.530 nan 8.380 nan 0.000 0.423 86 M N 0.515 120.117 119.600 0.003 0.000 2.108 86 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 86 M C 2.027 178.398 176.300 0.117 0.000 1.066 86 M CA 1.384 56.713 55.300 0.048 0.000 1.107 86 M CB -0.350 32.256 32.600 0.011 0.000 1.356 86 M HN 0.076 nan 8.290 nan 0.000 0.406 87 L N -0.686 120.588 121.223 0.084 0.000 2.131 87 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 87 L C 2.402 179.318 176.870 0.077 0.000 1.087 87 L CA 0.903 55.830 54.840 0.146 0.000 0.767 87 L CB -1.066 41.047 42.059 0.089 0.000 0.917 87 L HN 0.488 nan 8.230 nan 0.000 0.441 88 N N 0.679 119.396 118.700 0.027 0.000 2.188 88 N HA -0.218 4.522 4.740 -0.000 0.000 0.184 88 N C 1.834 177.342 175.510 -0.003 0.000 1.018 88 N CA 1.267 54.311 53.050 -0.011 0.000 0.858 88 N CB 0.125 38.603 38.487 -0.016 0.000 0.989 88 N HN 0.400 nan 8.380 nan 0.000 0.426 89 Q N -0.025 119.792 119.800 0.029 0.000 2.181 89 Q HA -0.107 4.233 4.340 -0.000 0.000 0.205 89 Q C 1.396 177.419 176.000 0.038 0.000 0.980 89 Q CA 1.456 57.281 55.803 0.037 0.000 0.862 89 Q CB 0.172 28.938 28.738 0.047 0.000 0.905 89 Q HN 0.401 nan 8.270 nan 0.000 0.429 90 V N -1.625 118.312 119.914 0.038 0.000 2.982 90 V HA 0.178 4.298 4.120 -0.000 0.000 0.368 90 V C 1.229 177.300 176.094 -0.037 0.000 1.350 90 V CA -0.273 62.034 62.300 0.010 0.000 1.251 90 V CB 0.174 31.986 31.823 -0.019 0.000 1.284 90 V HN 0.171 nan 8.190 nan 0.000 0.533 91 K N 0.740 121.081 120.400 -0.098 0.000 2.360 91 K HA -0.181 4.139 4.320 -0.000 0.000 0.201 91 K C 1.137 177.535 176.600 -0.338 0.000 1.046 91 K CA 1.837 57.983 56.287 -0.236 0.000 0.940 91 K CB -0.437 31.875 32.500 -0.314 0.000 0.748 91 K HN 0.627 nan 8.250 nan 0.000 0.465 92 Y N -0.048 120.247 120.300 -0.008 0.000 2.510 92 Y HA 0.222 4.772 4.550 -0.000 0.000 0.273 92 Y C 1.269 177.152 175.900 -0.027 0.000 1.119 92 Y CA -0.003 58.089 58.100 -0.013 0.000 1.286 92 Y CB 0.498 38.953 38.460 -0.010 0.000 1.061 92 Y HN -0.110 nan 8.280 nan 0.000 0.542 93 M N 2.245 121.875 119.600 0.050 0.000 3.003 93 M HA 0.297 4.777 4.480 -0.000 0.000 0.221 93 M C -2.909 173.325 176.300 -0.109 0.000 1.126 93 M CA -1.461 53.826 55.300 -0.021 0.000 0.778 93 M CB 0.250 32.833 32.600 -0.028 0.000 1.380 93 M HN -0.140 nan 8.290 nan 0.000 0.508 94 P HA 0.185 nan 4.420 nan 0.000 0.276 94 P C -1.000 176.200 177.300 -0.167 0.000 1.244 94 P CA -0.176 62.863 63.100 -0.102 0.000 0.801 94 P CB 0.459 32.137 31.700 -0.038 0.000 1.006 95 Y N 0.739 121.032 120.300 -0.011 0.000 2.605 95 Y HA 0.086 4.636 4.550 -0.000 0.000 0.336 95 Y C 1.565 177.457 175.900 -0.014 0.000 1.111 95 Y CA 0.183 58.274 58.100 -0.016 0.000 1.422 95 Y CB -0.213 38.236 38.460 -0.018 0.000 1.193 95 Y HN 0.091 nan 8.280 nan 0.000 0.526 96 M N 6.160 125.822 119.600 0.102 0.000 3.586 96 M HA 0.250 4.730 4.480 -0.000 0.000 0.225 96 M C -0.792 175.551 176.300 0.072 0.000 1.428 96 M CA -0.289 55.050 55.300 0.064 0.000 1.613 96 M CB -0.685 31.936 32.600 0.035 0.000 1.063 96 M HN 0.433 nan 8.290 nan 0.000 0.593 97 V N -1.273 118.690 119.914 0.082 0.000 3.078 97 V HA 0.624 4.744 4.120 -0.000 0.000 0.311 97 V C -1.054 175.073 176.094 0.054 0.000 1.138 97 V CA -0.919 61.419 62.300 0.064 0.000 1.007 97 V CB 2.263 34.120 31.823 0.057 0.000 1.045 97 V HN 0.555 nan 8.190 nan 0.000 0.432 98 Q N 2.112 121.944 119.800 0.053 0.000 2.342 98 Q HA 0.814 5.154 4.340 -0.000 0.000 0.267 98 Q C -1.480 174.554 176.000 0.055 0.000 1.038 98 Q CA -0.678 55.158 55.803 0.054 0.000 0.832 98 Q CB 2.809 31.584 28.738 0.063 0.000 1.323 98 Q HN 0.752 nan 8.270 nan 0.000 0.448 99 L N 2.399 123.655 121.223 0.055 0.000 2.401 99 L HA 0.601 4.941 4.340 -0.000 0.000 0.266 99 L C -1.061 175.856 176.870 0.078 0.000 0.991 99 L CA -0.774 54.100 54.840 0.056 0.000 0.818 99 L CB 1.755 43.830 42.059 0.026 0.000 1.321 99 L HN 0.387 nan 8.230 nan 0.000 0.413 100 L N 2.826 124.104 121.223 0.091 0.000 2.329 100 L HA 0.689 5.029 4.340 -0.000 0.000 0.279 100 L C -0.829 176.116 176.870 0.124 0.000 1.014 100 L CA -0.916 53.990 54.840 0.111 0.000 0.814 100 L CB 2.348 44.468 42.059 0.101 0.000 1.257 100 L HN 0.247 nan 8.230 nan 0.000 0.424 101 V N 1.539 121.550 119.914 0.161 0.000 2.487 101 V HA 0.805 4.924 4.120 -0.000 0.000 0.298 101 V C 0.120 176.353 176.094 0.232 0.000 1.028 101 V CA -0.351 62.050 62.300 0.168 0.000 0.860 101 V CB 1.864 33.755 31.823 0.113 0.000 0.991 101 V HN 0.902 nan 8.190 nan 0.000 0.427 102 G N 2.188 111.112 108.800 0.206 0.000 2.682 102 G HA2 0.852 4.812 3.960 -0.000 0.000 0.300 102 G HA3 0.852 4.812 3.960 -0.000 0.000 0.300 102 G C -0.486 174.547 174.900 0.222 0.000 1.391 102 G CA -0.063 45.165 45.100 0.212 0.000 0.990 102 G HN 1.219 nan 8.290 nan 0.000 0.501 103 G N -0.351 108.587 108.800 0.230 0.000 2.321 103 G HA2 0.454 4.414 3.960 -0.000 0.000 0.296 103 G HA3 0.454 4.414 3.960 -0.000 0.000 0.296 103 G C -1.846 173.176 174.900 0.205 0.000 1.287 103 G CA -0.741 44.499 45.100 0.232 0.000 0.846 103 G HN 0.649 nan 8.290 nan 0.000 0.508 104 I N 1.989 122.669 120.570 0.182 0.000 2.389 104 I HA 0.370 4.539 4.170 -0.000 0.000 0.288 104 I C -0.113 176.025 176.117 0.034 0.000 0.999 104 I CA -0.467 60.870 61.300 0.061 0.000 1.129 104 I CB 1.181 39.157 38.000 -0.041 0.000 1.288 104 I HN 0.843 nan 8.210 nan 0.000 0.444 105 D N 3.239 123.691 120.400 0.087 0.000 2.970 105 D HA 0.012 4.652 4.640 -0.000 0.000 0.236 105 D C 1.380 177.674 176.300 -0.010 0.000 1.415 105 D CA 0.433 54.459 54.000 0.044 0.000 1.279 105 D CB -0.262 40.608 40.800 0.116 0.000 0.932 105 D HN 0.431 nan 8.370 nan 0.000 0.216 106 T N -2.413 112.170 114.554 0.049 0.000 3.129 106 T HA 0.586 4.936 4.350 -0.000 0.000 0.251 106 T C 0.497 175.189 174.700 -0.013 0.000 1.117 106 T CA 0.104 62.212 62.100 0.013 0.000 1.034 106 T CB -0.299 68.591 68.868 0.037 0.000 0.968 106 T HN 0.601 nan 8.240 nan 0.000 0.526 107 A N 1.093 123.885 122.820 -0.047 0.000 2.597 107 A HA 0.689 5.009 4.320 -0.000 0.000 0.292 107 A C -3.308 174.045 177.584 -0.385 0.000 1.057 107 A CA -1.694 50.232 52.037 -0.185 0.000 0.674 107 A CB 0.733 19.619 19.000 -0.190 0.000 1.278 107 A HN 0.075 nan 8.150 nan 0.000 0.416 108 P HA 0.489 nan 4.420 nan 0.000 0.275 108 P C -1.075 175.895 177.300 -0.551 0.000 1.228 108 P CA 0.357 63.279 63.100 -0.295 0.000 0.786 108 P CB 0.381 31.997 31.700 -0.139 0.000 0.927 109 H N -0.265 118.836 119.070 0.051 0.000 2.974 109 H HA 0.418 4.974 4.556 -0.000 0.000 0.366 109 H C -1.146 174.193 175.328 0.017 0.000 1.155 109 H CA -0.669 55.386 56.048 0.012 0.000 1.186 109 H CB 1.792 31.649 29.762 0.159 0.000 1.799 109 H HN 0.067 nan 8.280 nan 0.000 0.541 110 V N 3.827 123.736 119.914 -0.008 0.000 2.531 110 V HA 0.339 4.459 4.120 -0.000 0.000 0.301 110 V C -0.824 175.164 176.094 -0.176 0.000 1.034 110 V CA -0.562 61.742 62.300 0.006 0.000 0.865 110 V CB 1.348 33.169 31.823 -0.004 0.000 0.995 110 V HN 0.478 nan 8.190 nan 0.000 0.424 111 F N 2.065 122.047 119.950 0.053 0.000 2.495 111 F HA 0.570 5.097 4.527 -0.000 0.000 0.327 111 F C 0.565 176.382 175.800 0.029 0.000 1.103 111 F CA -0.352 57.665 58.000 0.028 0.000 0.949 111 F CB 2.264 41.269 39.000 0.009 0.000 1.142 111 F HN 0.369 nan 8.300 nan 0.000 0.457 112 S N 4.007 119.820 115.700 0.188 0.000 2.433 112 S HA 0.742 5.211 4.470 -0.000 0.000 0.310 112 S C -0.705 173.968 174.600 0.122 0.000 1.097 112 S CA -0.421 57.856 58.200 0.128 0.000 1.103 112 S CB 0.105 63.359 63.200 0.090 0.000 0.992 112 S HN 0.442 nan 8.310 nan 0.000 0.469 113 I N 4.082 124.707 120.570 0.092 0.000 2.465 113 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 113 I C -0.447 175.696 176.117 0.044 0.000 1.014 113 I CA -0.921 60.415 61.300 0.060 0.000 1.093 113 I CB 2.078 40.100 38.000 0.036 0.000 1.267 113 I HN 0.560 nan 8.210 nan 0.000 0.431 114 D N 4.811 125.231 120.400 0.034 0.000 2.478 114 D HA 0.449 5.089 4.640 -0.000 0.000 0.263 114 D C 0.863 177.179 176.300 0.026 0.000 1.153 114 D CA -0.705 53.312 54.000 0.029 0.000 1.038 114 D CB 1.146 41.958 40.800 0.019 0.000 1.120 114 D HN 0.484 nan 8.370 nan 0.000 0.564 115 A N -0.629 122.207 122.820 0.027 0.000 2.168 115 A HA 0.260 4.580 4.320 -0.000 0.000 0.215 115 A C 1.835 179.426 177.584 0.011 0.000 1.152 115 A CA 1.250 53.309 52.037 0.037 0.000 0.716 115 A CB -0.947 18.074 19.000 0.035 0.000 0.794 115 A HN 0.641 nan 8.150 nan 0.000 0.465 116 A N -1.773 121.037 122.820 -0.015 0.000 2.275 116 A HA 0.448 4.768 4.320 -0.000 0.000 0.212 116 A C 1.619 179.188 177.584 -0.025 0.000 1.201 116 A CA 0.977 52.987 52.037 -0.046 0.000 0.843 116 A CB -0.729 18.228 19.000 -0.072 0.000 0.873 116 A HN 1.736 nan 8.150 nan 0.000 0.492 117 G N -1.308 107.491 108.800 -0.003 0.000 2.136 117 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.242 117 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.242 117 G C 0.637 175.535 174.900 -0.003 0.000 0.989 117 G CA 0.118 45.216 45.100 -0.003 0.000 0.682 117 G HN 1.415 nan 8.290 nan 0.000 0.522 118 G N 0.045 108.846 108.800 0.002 0.000 2.356 118 G HA2 0.529 4.489 3.960 -0.000 0.000 0.273 118 G HA3 0.529 4.489 3.960 -0.000 0.000 0.273 118 G C 0.144 175.063 174.900 0.031 0.000 1.213 118 G CA 0.993 46.099 45.100 0.011 0.000 0.955 118 G HN 1.252 nan 8.290 nan 0.000 0.454 119 S N 1.668 117.395 115.700 0.046 0.000 2.519 119 S HA 0.652 5.122 4.470 -0.000 0.000 0.309 119 S C -0.641 174.046 174.600 0.145 0.000 1.100 119 S CA -0.599 57.658 58.200 0.096 0.000 1.059 119 S CB 1.374 64.608 63.200 0.057 0.000 1.008 119 S HN 0.517 nan 8.310 nan 0.000 0.478 120 V N 4.670 124.685 119.914 0.167 0.000 2.686 120 V HA 0.462 4.582 4.120 -0.000 0.000 0.306 120 V C -0.065 176.038 176.094 0.016 0.000 1.065 120 V CA -0.894 61.469 62.300 0.105 0.000 0.894 120 V CB 1.735 33.575 31.823 0.028 0.000 1.004 120 V HN 0.949 nan 8.190 nan 0.000 0.424 121 E N 2.941 123.053 120.200 -0.148 0.000 2.354 121 E HA 0.374 4.724 4.350 -0.000 0.000 0.269 121 E C -1.133 175.280 176.600 -0.312 0.000 1.036 121 E CA -0.074 55.982 56.400 -0.574 0.000 0.876 121 E CB 0.977 30.249 29.700 -0.713 0.000 1.009 121 E HN 0.742 nan 8.360 nan 0.000 0.416 122 D N 2.001 122.213 120.400 -0.313 0.000 2.599 122 D HA 0.118 4.758 4.640 -0.000 0.000 0.252 122 D C 0.910 177.070 176.300 -0.234 0.000 1.232 122 D CA -0.522 53.333 54.000 -0.242 0.000 0.819 122 D CB 1.191 41.859 40.800 -0.220 0.000 1.401 122 D HN 0.523 nan 8.370 nan 0.000 0.429 123 I N -0.891 119.522 120.570 -0.261 0.000 2.439 123 I HA 0.050 4.220 4.170 -0.000 0.000 0.251 123 I C 0.126 176.130 176.117 -0.187 0.000 1.139 123 I CA 0.812 61.995 61.300 -0.194 0.000 1.438 123 I CB -0.247 37.679 38.000 -0.125 0.000 1.085 123 I HN 0.289 nan 8.210 nan 0.000 0.427 124 Y N -0.055 120.092 120.300 -0.254 0.000 2.638 124 Y HA 0.877 5.427 4.550 -0.000 0.000 0.335 124 Y C -0.908 174.893 175.900 -0.164 0.000 1.155 124 Y CA -1.355 56.587 58.100 -0.264 0.000 1.046 124 Y CB 0.682 38.866 38.460 -0.460 0.000 1.303 124 Y HN 0.083 nan 8.280 nan 0.000 0.460 125 A N 0.952 123.810 122.820 0.063 0.000 2.610 125 A HA 0.833 5.153 4.320 -0.000 0.000 0.291 125 A C -1.448 176.085 177.584 -0.085 0.000 1.086 125 A CA -0.256 51.809 52.037 0.047 0.000 0.677 125 A CB 1.581 20.624 19.000 0.072 0.000 1.278 125 A HN 1.277 nan 8.150 nan 0.000 0.414 126 S N -0.651 114.999 115.700 -0.084 0.000 2.536 126 S HA 0.847 5.316 4.470 -0.000 0.000 0.271 126 S C -0.441 174.233 174.600 0.123 0.000 1.134 126 S CA 0.362 58.505 58.200 -0.096 0.000 0.897 126 S CB 1.574 64.540 63.200 -0.391 0.000 1.094 126 S HN 2.025 nan 8.310 nan 0.000 0.473 127 T N 0.390 114.999 114.554 0.091 0.000 2.864 127 T HA 0.941 5.291 4.350 -0.000 0.000 0.289 127 T C 0.462 175.220 174.700 0.098 0.000 1.082 127 T CA 0.010 62.177 62.100 0.111 0.000 1.009 127 T CB 0.796 69.720 68.868 0.094 0.000 1.234 127 T HN 2.099 nan 8.240 nan 0.000 0.526 128 G N 0.531 109.386 108.800 0.093 0.000 2.712 128 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.683 128 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.683 128 G C 0.721 175.680 174.900 0.098 0.000 1.320 128 G CA 0.433 45.586 45.100 0.089 0.000 0.847 128 G HN 1.930 nan 8.290 nan 0.000 0.553 129 S N -1.030 114.730 115.700 0.099 0.000 2.419 129 S HA 0.038 4.508 4.470 -0.000 0.000 0.235 129 S C 2.329 177.037 174.600 0.180 0.000 1.019 129 S CA 2.020 60.290 58.200 0.116 0.000 0.982 129 S CB -0.215 63.052 63.200 0.113 0.000 0.789 129 S HN 2.154 nan 8.310 nan 0.000 0.490 130 G N 1.276 110.198 108.800 0.203 0.000 2.985 130 G HA2 0.098 4.058 3.960 -0.000 0.000 0.209 130 G HA3 0.098 4.058 3.960 -0.000 0.000 0.209 130 G C 1.467 176.547 174.900 0.300 0.000 1.165 130 G CA 0.475 45.777 45.100 0.338 0.000 0.776 130 G HN 0.696 nan 8.290 nan 0.000 0.541 131 S N 1.713 117.518 115.700 0.174 0.000 2.399 131 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 131 S C 0.263 174.988 174.600 0.207 0.000 1.022 131 S CA 1.074 59.377 58.200 0.172 0.000 0.983 131 S CB -0.991 62.340 63.200 0.218 0.000 0.803 131 S HN 0.304 nan 8.310 nan 0.000 0.480 132 P HA -0.020 nan 4.420 nan 0.000 0.218 132 P C 0.906 178.126 177.300 -0.134 0.000 1.149 132 P CA 0.930 63.968 63.100 -0.104 0.000 0.817 132 P CB -0.317 31.154 31.700 -0.382 0.000 0.785 133 F N -0.539 119.468 119.950 0.095 0.000 2.206 133 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 133 F C 2.508 178.331 175.800 0.037 0.000 1.090 133 F CA 0.786 58.821 58.000 0.057 0.000 1.323 133 F CB -1.830 37.191 39.000 0.034 0.000 1.028 133 F HN -0.284 nan 8.300 nan 0.000 0.492 134 V N -0.791 119.240 119.914 0.196 0.000 2.255 134 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 134 V C 2.109 178.184 176.094 -0.032 0.000 1.051 134 V CA 1.862 64.179 62.300 0.028 0.000 1.018 134 V CB -0.940 30.843 31.823 -0.066 0.000 0.641 134 V HN 0.260 nan 8.190 nan 0.000 0.445 135 Y N 1.380 121.696 120.300 0.026 0.000 2.193 135 Y HA -0.186 4.364 4.550 -0.000 0.000 0.285 135 Y C 2.500 178.411 175.900 0.019 0.000 1.166 135 Y CA 1.694 59.814 58.100 0.033 0.000 1.181 135 Y CB -1.075 37.411 38.460 0.044 0.000 0.976 135 Y HN 0.280 nan 8.280 nan 0.000 0.520 136 G N -0.675 108.220 108.800 0.158 0.000 2.421 136 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 136 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 136 G C 1.814 176.754 174.900 0.067 0.000 1.171 136 G CA 1.391 46.556 45.100 0.107 0.000 0.775 136 G HN 0.278 nan 8.290 nan 0.000 0.543 137 V N 1.049 120.991 119.914 0.046 0.000 2.287 137 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 137 V C 2.920 178.988 176.094 -0.043 0.000 1.053 137 V CA 1.599 63.902 62.300 0.005 0.000 1.027 137 V CB -0.478 31.343 31.823 -0.003 0.000 0.646 137 V HN 0.336 nan 8.190 nan 0.000 0.447 138 L N -0.730 120.415 121.223 -0.130 0.000 2.109 138 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 138 L C 2.753 179.540 176.870 -0.139 0.000 1.086 138 L CA 1.173 55.835 54.840 -0.298 0.000 0.760 138 L CB -0.667 40.905 42.059 -0.813 0.000 0.910 138 L HN 0.303 nan 8.230 nan 0.000 0.437 139 E N -0.215 119.995 120.200 0.016 0.000 2.097 139 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 139 E C 2.360 179.016 176.600 0.095 0.000 1.000 139 E CA 1.743 58.220 56.400 0.129 0.000 0.804 139 E CB -0.118 29.665 29.700 0.138 0.000 0.740 139 E HN 0.304 nan 8.360 nan 0.000 0.454 140 S N -0.613 115.121 115.700 0.057 0.000 2.425 140 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 140 S C 1.631 176.253 174.600 0.037 0.000 1.024 140 S CA 0.787 59.016 58.200 0.047 0.000 0.951 140 S CB 0.231 63.453 63.200 0.036 0.000 0.796 140 S HN 0.189 nan 8.310 nan 0.000 0.498 141 Q N -1.418 118.399 119.800 0.029 0.000 2.288 141 Q HA 0.242 4.582 4.340 -0.000 0.000 0.256 141 Q C -0.511 175.494 176.000 0.008 0.000 0.835 141 Q CA -0.300 55.508 55.803 0.009 0.000 0.958 141 Q CB 0.451 29.184 28.738 -0.007 0.000 1.125 141 Q HN 0.626 nan 8.270 nan 0.000 0.513 142 Y N 1.655 121.894 120.300 -0.102 0.000 2.511 142 Y HA 0.170 4.720 4.550 -0.000 0.000 0.332 142 Y C -0.395 175.493 175.900 -0.020 0.000 1.177 142 Y CA 0.356 58.393 58.100 -0.105 0.000 1.422 142 Y CB 0.919 39.240 38.460 -0.232 0.000 1.271 142 Y HN -0.190 nan 8.280 nan 0.000 0.550 143 S N 4.330 119.510 115.700 -0.867 0.000 2.571 143 S HA 0.232 4.702 4.470 -0.000 0.000 0.284 143 S C 0.336 174.398 174.600 -0.896 0.000 1.128 143 S CA -0.729 57.099 58.200 -0.620 0.000 0.970 143 S CB 1.424 64.449 63.200 -0.291 0.000 1.039 143 S HN 0.917 nan 8.310 nan 0.000 0.485 144 E N 2.324 122.264 120.200 -0.434 0.000 2.331 144 E HA -0.074 4.276 4.350 -0.000 0.000 0.199 144 E C 0.944 177.459 176.600 -0.142 0.000 1.008 144 E CA 0.967 57.268 56.400 -0.165 0.000 0.843 144 E CB 0.131 29.857 29.700 0.044 0.000 0.761 144 E HN 0.540 nan 8.360 nan 0.000 0.507 145 K N -0.466 119.835 120.400 -0.166 0.000 2.374 145 K HA 0.157 4.477 4.320 -0.000 0.000 0.196 145 K C 0.292 176.821 176.600 -0.117 0.000 1.023 145 K CA -0.280 55.942 56.287 -0.108 0.000 1.103 145 K CB 0.346 32.798 32.500 -0.079 0.000 0.848 145 K HN 0.078 nan 8.250 nan 0.000 0.528 146 M N 1.664 121.160 119.600 -0.175 0.000 2.247 146 M HA -0.064 4.416 4.480 -0.000 0.000 0.318 146 M C 0.863 177.111 176.300 -0.087 0.000 1.054 146 M CA 0.599 55.814 55.300 -0.141 0.000 1.117 146 M CB 0.456 32.943 32.600 -0.189 0.000 1.515 146 M HN 0.143 nan 8.290 nan 0.000 0.442 147 T N -0.856 113.659 114.554 -0.065 0.000 2.847 147 T HA 0.260 4.610 4.350 -0.000 0.000 0.279 147 T C 1.111 175.788 174.700 -0.038 0.000 0.984 147 T CA -1.159 60.914 62.100 -0.044 0.000 0.988 147 T CB 0.896 69.742 68.868 -0.036 0.000 1.040 147 T HN 0.431 nan 8.240 nan 0.000 0.528 148 V N 1.358 121.256 119.914 -0.027 0.000 2.278 148 V HA -0.201 3.919 4.120 -0.000 0.000 0.251 148 V C 2.521 178.599 176.094 -0.026 0.000 1.062 148 V CA 2.379 64.665 62.300 -0.023 0.000 1.038 148 V CB -0.923 30.889 31.823 -0.020 0.000 0.646 148 V HN 0.889 nan 8.190 nan 0.000 0.447 149 D N -0.147 120.236 120.400 -0.027 0.000 2.117 149 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 149 D C 2.274 178.556 176.300 -0.030 0.000 0.987 149 D CA 1.650 55.634 54.000 -0.027 0.000 0.829 149 D CB -0.231 40.554 40.800 -0.025 0.000 0.961 149 D HN 0.772 nan 8.370 nan 0.000 0.460 150 E N -0.083 120.095 120.200 -0.036 0.000 2.158 150 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 150 E C 2.283 178.858 176.600 -0.041 0.000 0.982 150 E CA 0.955 57.330 56.400 -0.042 0.000 0.823 150 E CB -0.555 29.114 29.700 -0.052 0.000 0.766 150 E HN 0.201 nan 8.360 nan 0.000 0.468 151 G N 1.921 110.698 108.800 -0.038 0.000 2.469 151 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 151 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 151 G C 1.760 176.652 174.900 -0.013 0.000 1.150 151 G CA 1.088 46.179 45.100 -0.016 0.000 0.763 151 G HN 0.199 nan 8.290 nan 0.000 0.561 152 V N 1.059 120.959 119.914 -0.022 0.000 2.343 152 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 152 V C 2.531 178.610 176.094 -0.026 0.000 1.051 152 V CA 2.128 64.412 62.300 -0.026 0.000 1.036 152 V CB -0.334 31.471 31.823 -0.030 0.000 0.654 152 V HN 0.258 nan 8.190 nan 0.000 0.451 153 D N -0.321 120.063 120.400 -0.027 0.000 2.144 153 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 153 D C 1.937 178.221 176.300 -0.026 0.000 0.978 153 D CA 0.886 54.870 54.000 -0.026 0.000 0.833 153 D CB -0.200 40.584 40.800 -0.027 0.000 0.961 153 D HN 0.327 nan 8.370 nan 0.000 0.470 154 L N 1.045 122.252 121.223 -0.026 0.000 1.989 154 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 154 L C 2.397 179.247 176.870 -0.032 0.000 1.071 154 L CA 1.576 56.400 54.840 -0.026 0.000 0.749 154 L CB -0.770 41.279 42.059 -0.016 0.000 0.890 154 L HN 0.069 nan 8.230 nan 0.000 0.431 155 V N -2.637 117.259 119.914 -0.030 0.000 2.626 155 V HA -0.173 3.947 4.120 -0.000 0.000 0.252 155 V C 2.379 178.453 176.094 -0.032 0.000 1.067 155 V CA 1.763 64.040 62.300 -0.038 0.000 1.081 155 V CB -0.857 30.946 31.823 -0.034 0.000 0.686 155 V HN 0.454 nan 8.190 nan 0.000 0.468 156 I N -0.013 120.540 120.570 -0.028 0.000 2.252 156 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 156 I C 3.074 179.177 176.117 -0.024 0.000 1.102 156 I CA 1.658 62.942 61.300 -0.025 0.000 1.385 156 I CB -0.377 37.608 38.000 -0.025 0.000 1.064 156 I HN 0.204 nan 8.210 nan 0.000 0.414 157 R N 0.743 121.228 120.500 -0.024 0.000 2.083 157 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 157 R C 2.479 178.767 176.300 -0.019 0.000 1.137 157 R CA 1.677 57.764 56.100 -0.021 0.000 0.951 157 R CB -0.531 29.756 30.300 -0.021 0.000 0.851 157 R HN 0.367 nan 8.270 nan 0.000 0.434 158 A N 1.209 124.014 122.820 -0.024 0.000 1.883 158 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 158 A C 2.157 179.739 177.584 -0.005 0.000 1.186 158 A CA 1.441 53.466 52.037 -0.021 0.000 0.624 158 A CB -0.559 18.407 19.000 -0.057 0.000 0.822 158 A HN 0.222 nan 8.150 nan 0.000 0.444 159 I N -0.487 120.074 120.570 -0.014 0.000 2.394 159 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 159 I C 2.581 178.689 176.117 -0.016 0.000 1.136 159 I CA 1.118 62.414 61.300 -0.007 0.000 1.425 159 I CB -0.251 37.742 38.000 -0.011 0.000 1.079 159 I HN 0.217 nan 8.210 nan 0.000 0.425 160 S N 0.830 116.517 115.700 -0.022 0.000 2.368 160 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 160 S C 2.275 176.848 174.600 -0.046 0.000 1.030 160 S CA 1.434 59.615 58.200 -0.031 0.000 0.999 160 S CB -0.261 62.923 63.200 -0.027 0.000 0.844 160 S HN 0.548 nan 8.310 nan 0.000 0.459 161 A N 1.567 124.365 122.820 -0.037 0.000 1.873 161 A HA 0.126 4.446 4.320 -0.000 0.000 0.215 161 A C 2.374 179.885 177.584 -0.122 0.000 1.186 161 A CA 1.704 53.709 52.037 -0.053 0.000 0.616 161 A CB -1.188 17.815 19.000 0.005 0.000 0.823 161 A HN 0.512 nan 8.150 nan 0.000 0.442 162 A N -0.135 122.656 122.820 -0.049 0.000 1.908 162 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 162 A C 2.108 179.590 177.584 -0.170 0.000 1.181 162 A CA 2.023 54.017 52.037 -0.070 0.000 0.627 162 A CB -0.498 18.567 19.000 0.109 0.000 0.818 162 A HN 0.547 nan 8.150 nan 0.000 0.445 163 K N -0.909 119.432 120.400 -0.098 0.000 2.147 163 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 163 K C 2.242 178.764 176.600 -0.130 0.000 1.049 163 K CA 1.258 57.493 56.287 -0.087 0.000 0.936 163 K CB -0.085 32.384 32.500 -0.051 0.000 0.722 163 K HN 0.384 nan 8.250 nan 0.000 0.446 164 Q N 0.051 119.753 119.800 -0.163 0.000 2.167 164 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 164 Q C 1.528 177.388 176.000 -0.233 0.000 0.970 164 Q CA 1.248 56.954 55.803 -0.162 0.000 0.855 164 Q CB 0.301 28.956 28.738 -0.138 0.000 0.911 164 Q HN 0.168 nan 8.270 nan 0.000 0.438 165 R N -0.096 120.146 120.500 -0.429 0.000 2.446 165 R HA 0.141 4.481 4.340 -0.000 0.000 0.254 165 R C -0.357 175.625 176.300 -0.531 0.000 0.918 165 R CA 0.041 55.776 56.100 -0.608 0.000 1.069 165 R CB 0.647 30.273 30.300 -1.123 0.000 1.194 165 R HN 0.057 nan 8.270 nan 0.000 0.534 166 D N 0.386 120.575 120.400 -0.352 0.000 2.462 166 D HA 0.062 4.702 4.640 -0.000 0.000 0.245 166 D C 0.884 177.169 176.300 -0.025 0.000 1.122 166 D CA -0.214 53.745 54.000 -0.070 0.000 0.864 166 D CB 1.411 42.258 40.800 0.078 0.000 1.098 166 D HN -0.054 nan 8.370 nan 0.000 0.541 167 S N 2.429 118.131 115.700 0.004 0.000 2.474 167 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 167 S C 1.691 176.309 174.600 0.029 0.000 0.997 167 S CA 0.563 58.769 58.200 0.009 0.000 0.949 167 S CB -0.052 63.157 63.200 0.015 0.000 0.766 167 S HN 0.420 nan 8.310 nan 0.000 0.517 168 A N 0.506 123.354 122.820 0.048 0.000 2.278 168 A HA 0.525 4.845 4.320 -0.000 0.000 0.212 168 A C 0.790 178.405 177.584 0.052 0.000 1.213 168 A CA -0.257 51.813 52.037 0.056 0.000 0.840 168 A CB -0.115 18.926 19.000 0.068 0.000 0.866 168 A HN 0.405 nan 8.150 nan 0.000 0.489 169 S N -1.168 114.555 115.700 0.039 0.000 2.532 169 S HA 0.792 5.262 4.470 -0.000 0.000 0.301 169 S C 0.070 174.678 174.600 0.012 0.000 1.083 169 S CA 0.035 58.253 58.200 0.030 0.000 1.025 169 S CB 1.884 65.102 63.200 0.030 0.000 1.056 169 S HN 1.106 nan 8.310 nan 0.000 0.494 170 G N -0.038 108.770 108.800 0.013 0.000 2.313 170 G HA2 0.596 4.556 3.960 -0.000 0.000 0.296 170 G HA3 0.596 4.556 3.960 -0.000 0.000 0.296 170 G C -0.317 174.589 174.900 0.010 0.000 1.356 170 G CA 0.409 45.512 45.100 0.005 0.000 0.833 170 G HN 1.505 nan 8.290 nan 0.000 0.552 171 G N -1.196 107.608 108.800 0.006 0.000 2.698 171 G HA2 0.331 4.291 3.960 -0.000 0.000 0.225 171 G HA3 0.331 4.291 3.960 -0.000 0.000 0.225 171 G C 0.080 174.979 174.900 -0.001 0.000 1.345 171 G CA 0.471 45.575 45.100 0.007 0.000 0.871 171 G HN 2.106 nan 8.290 nan 0.000 0.540 172 M N 0.274 119.873 119.600 -0.003 0.000 2.239 172 M HA 0.542 5.022 4.480 -0.000 0.000 0.348 172 M C 0.666 176.958 176.300 -0.014 0.000 1.239 172 M CA -0.334 54.960 55.300 -0.010 0.000 1.114 172 M CB -0.030 32.563 32.600 -0.011 0.000 1.641 172 M HN 0.427 nan 8.290 nan 0.000 0.453 173 I N 4.139 124.699 120.570 -0.017 0.000 2.416 173 I HA 0.101 4.271 4.170 -0.000 0.000 0.288 173 I C -0.347 175.753 176.117 -0.027 0.000 1.051 173 I CA -0.140 61.148 61.300 -0.021 0.000 1.375 173 I CB 0.491 38.479 38.000 -0.021 0.000 1.407 173 I HN 0.609 nan 8.210 nan 0.000 0.516 174 D N 5.594 125.974 120.400 -0.033 0.000 2.233 174 D HA 0.479 5.119 4.640 -0.000 0.000 0.240 174 D C -0.926 175.348 176.300 -0.044 0.000 1.074 174 D CA 0.046 54.020 54.000 -0.042 0.000 0.838 174 D CB 1.580 42.346 40.800 -0.056 0.000 1.124 174 D HN 0.070 nan 8.370 nan 0.000 0.475 175 V N 1.653 121.536 119.914 -0.051 0.000 2.735 175 V HA 0.868 4.988 4.120 -0.000 0.000 0.310 175 V C -0.314 175.716 176.094 -0.106 0.000 1.061 175 V CA -0.909 61.352 62.300 -0.066 0.000 0.913 175 V CB 1.748 33.537 31.823 -0.057 0.000 1.005 175 V HN 0.648 nan 8.190 nan 0.000 0.428 176 A N 3.484 126.208 122.820 -0.159 0.000 2.386 176 A HA 0.915 5.235 4.320 -0.000 0.000 0.311 176 A C -1.132 176.283 177.584 -0.282 0.000 1.068 176 A CA -0.603 51.239 52.037 -0.325 0.000 0.743 176 A CB 1.952 20.558 19.000 -0.657 0.000 1.258 176 A HN 0.678 nan 8.150 nan 0.000 0.429 177 V N 2.880 122.625 119.914 -0.281 0.000 2.459 177 V HA 0.483 4.603 4.120 -0.000 0.000 0.295 177 V C -0.486 175.503 176.094 -0.175 0.000 1.029 177 V CA -0.231 61.968 62.300 -0.169 0.000 0.874 177 V CB 1.420 33.188 31.823 -0.092 0.000 0.985 177 V HN 0.704 nan 8.190 nan 0.000 0.438 178 I N 4.570 125.094 120.570 -0.077 0.000 2.389 178 I HA 0.621 4.791 4.170 -0.000 0.000 0.288 178 I C 0.045 176.208 176.117 0.076 0.000 0.999 178 I CA -0.234 61.084 61.300 0.030 0.000 1.129 178 I CB 2.001 40.068 38.000 0.111 0.000 1.288 178 I HN 0.736 nan 8.210 nan 0.000 0.444 179 T N 0.980 115.607 114.554 0.121 0.000 2.906 179 T HA 0.458 4.808 4.350 -0.000 0.000 0.295 179 T C 0.547 175.347 174.700 0.167 0.000 1.075 179 T CA -0.876 61.283 62.100 0.099 0.000 1.005 179 T CB 2.623 71.526 68.868 0.058 0.000 1.136 179 T HN 0.501 nan 8.240 nan 0.000 0.498 180 R N 1.012 121.532 120.500 0.034 0.000 2.083 180 R HA -0.016 4.324 4.340 -0.000 0.000 0.237 180 R C 2.344 178.720 176.300 0.126 0.000 1.137 180 R CA 1.905 57.984 56.100 -0.035 0.000 0.951 180 R CB -0.421 29.807 30.300 -0.121 0.000 0.851 180 R HN 0.771 nan 8.270 nan 0.000 0.434 181 K N -0.237 120.213 120.400 0.083 0.000 2.057 181 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 181 K C 0.479 177.144 176.600 0.108 0.000 1.049 181 K CA 1.996 58.333 56.287 0.082 0.000 0.931 181 K CB 0.022 32.549 32.500 0.045 0.000 0.714 181 K HN 0.269 nan 8.250 nan 0.000 0.440 182 D N -0.575 119.893 120.400 0.114 0.000 2.379 182 D HA 0.105 4.745 4.640 -0.000 0.000 0.208 182 D C 0.986 177.356 176.300 0.117 0.000 1.065 182 D CA 0.731 54.788 54.000 0.095 0.000 0.848 182 D CB 0.857 41.690 40.800 0.055 0.000 0.949 182 D HN 0.462 nan 8.370 nan 0.000 0.509 183 G N 1.570 110.500 108.800 0.216 0.000 2.562 183 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.250 183 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.250 183 G C -0.627 174.372 174.900 0.165 0.000 1.269 183 G CA -0.264 44.918 45.100 0.136 0.000 0.919 183 G HN 0.301 nan 8.290 nan 0.000 0.574 184 Y N 0.553 120.834 120.300 -0.032 0.000 2.383 184 Y HA 0.588 5.138 4.550 -0.000 0.000 0.344 184 Y C 0.113 176.011 175.900 -0.004 0.000 0.986 184 Y CA -0.748 57.355 58.100 0.005 0.000 1.175 184 Y CB 1.201 39.653 38.460 -0.014 0.000 1.152 184 Y HN 0.542 nan 8.280 nan 0.000 0.511 185 V N 7.372 127.193 119.914 -0.154 0.000 2.407 185 V HA 0.236 4.356 4.120 -0.000 0.000 0.291 185 V C -0.417 175.553 176.094 -0.207 0.000 1.018 185 V CA -0.944 61.308 62.300 -0.081 0.000 0.842 185 V CB 1.452 33.249 31.823 -0.043 0.000 0.996 185 V HN 0.717 nan 8.190 nan 0.000 0.426 186 Q N 4.411 124.173 119.800 -0.064 0.000 2.307 186 Q HA 0.403 4.743 4.340 -0.000 0.000 0.259 186 Q C -0.621 175.352 176.000 -0.045 0.000 0.998 186 Q CA -0.405 55.363 55.803 -0.059 0.000 0.923 186 Q CB 0.874 29.646 28.738 0.057 0.000 1.196 186 Q HN 0.642 nan 8.270 nan 0.000 0.416 187 L N 7.072 128.257 121.223 -0.064 0.000 2.499 187 L HA 0.165 4.505 4.340 -0.000 0.000 0.273 187 L C -1.754 175.099 176.870 -0.028 0.000 1.195 187 L CA -1.512 53.301 54.840 -0.044 0.000 0.882 187 L CB -0.081 41.950 42.059 -0.048 0.000 1.133 187 L HN 0.486 nan 8.230 nan 0.000 0.483 188 P HA 0.043 nan 4.420 nan 0.000 0.271 188 P C 0.556 177.846 177.300 -0.017 0.000 1.218 188 P CA -0.256 62.835 63.100 -0.014 0.000 0.780 188 P CB 0.775 32.469 31.700 -0.010 0.000 0.901 189 T N 1.384 115.929 114.554 -0.015 0.000 2.737 189 T HA -0.222 4.128 4.350 -0.000 0.000 0.269 189 T C 1.277 175.969 174.700 -0.014 0.000 1.040 189 T CA 2.376 64.466 62.100 -0.015 0.000 1.142 189 T CB -0.803 68.057 68.868 -0.013 0.000 0.861 189 T HN 0.699 nan 8.240 nan 0.000 0.456 190 D N 0.379 120.772 120.400 -0.012 0.000 2.183 190 D HA -0.118 4.522 4.640 -0.000 0.000 0.203 190 D C 2.059 178.352 176.300 -0.012 0.000 0.969 190 D CA 0.828 54.822 54.000 -0.010 0.000 0.842 190 D CB -0.400 40.395 40.800 -0.008 0.000 0.957 190 D HN 0.383 nan 8.370 nan 0.000 0.484 191 Q N -0.232 119.560 119.800 -0.014 0.000 2.079 191 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 191 Q C 1.899 177.888 176.000 -0.018 0.000 0.974 191 Q CA 0.902 56.696 55.803 -0.016 0.000 0.840 191 Q CB 0.056 28.784 28.738 -0.017 0.000 0.898 191 Q HN 0.298 nan 8.270 nan 0.000 0.430 192 I N 1.443 122.001 120.570 -0.020 0.000 2.226 192 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 192 I C 2.040 178.146 176.117 -0.018 0.000 1.100 192 I CA 1.497 62.784 61.300 -0.021 0.000 1.374 192 I CB -1.198 36.788 38.000 -0.023 0.000 1.057 192 I HN 0.297 nan 8.210 nan 0.000 0.413 193 E N 0.173 120.363 120.200 -0.016 0.000 2.106 193 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 193 E C 2.308 178.900 176.600 -0.013 0.000 0.984 193 E CA 1.468 57.859 56.400 -0.014 0.000 0.806 193 E CB -0.123 29.570 29.700 -0.012 0.000 0.750 193 E HN 0.363 nan 8.360 nan 0.000 0.458 194 S N 0.857 116.549 115.700 -0.013 0.000 2.359 194 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 194 S C 1.957 176.549 174.600 -0.014 0.000 1.035 194 S CA 1.092 59.285 58.200 -0.013 0.000 1.018 194 S CB -0.068 63.125 63.200 -0.012 0.000 0.876 194 S HN 0.168 nan 8.310 nan 0.000 0.448 195 R N 0.259 120.750 120.500 -0.016 0.000 2.096 195 R HA -0.001 4.338 4.340 -0.000 0.000 0.235 195 R C 2.345 178.635 176.300 -0.017 0.000 1.127 195 R CA 1.577 57.667 56.100 -0.017 0.000 0.968 195 R CB -0.706 29.582 30.300 -0.020 0.000 0.861 195 R HN 0.495 nan 8.270 nan 0.000 0.440 196 I N 0.623 121.183 120.570 -0.017 0.000 2.163 196 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 196 I C 2.710 178.818 176.117 -0.015 0.000 1.085 196 I CA 1.428 62.718 61.300 -0.016 0.000 1.347 196 I CB -0.223 37.768 38.000 -0.016 0.000 1.044 196 I HN 0.149 nan 8.210 nan 0.000 0.408 197 R N 0.757 121.249 120.500 -0.014 0.000 2.075 197 R HA -0.160 4.180 4.340 -0.000 0.000 0.230 197 R C 2.364 178.657 176.300 -0.012 0.000 1.140 197 R CA 1.277 57.370 56.100 -0.012 0.000 0.928 197 R CB -0.351 29.942 30.300 -0.011 0.000 0.834 197 R HN 0.224 nan 8.270 nan 0.000 0.429 198 K N 0.897 121.290 120.400 -0.013 0.000 2.089 198 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 198 K C 2.079 178.671 176.600 -0.013 0.000 1.048 198 K CA 1.427 57.707 56.287 -0.013 0.000 0.926 198 K CB -0.481 32.011 32.500 -0.013 0.000 0.714 198 K HN 0.274 nan 8.250 nan 0.000 0.448 199 L N -0.386 120.829 121.223 -0.015 0.000 2.492 199 L HA 0.088 4.428 4.340 -0.000 0.000 0.223 199 L C 0.956 177.817 176.870 -0.014 0.000 1.132 199 L CA 0.486 55.317 54.840 -0.015 0.000 0.850 199 L CB -0.214 41.835 42.059 -0.017 0.000 0.966 199 L HN 0.416 nan 8.230 nan 0.000 0.454 200 G N 0.374 109.166 108.800 -0.013 0.000 2.203 200 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.231 200 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.231 200 G C -0.185 174.707 174.900 -0.014 0.000 1.058 200 G CA -0.082 45.010 45.100 -0.013 0.000 0.781 200 G HN 0.192 nan 8.290 nan 0.000 0.496 201 L N -0.985 120.228 121.223 -0.015 0.000 2.343 201 L HA 0.939 5.279 4.340 -0.000 0.000 0.264 201 L C 0.852 177.712 176.870 -0.017 0.000 1.050 201 L CA -1.696 53.134 54.840 -0.018 0.000 0.956 201 L CB 1.389 43.437 42.059 -0.019 0.000 1.576 201 L HN 0.293 nan 8.230 nan 0.000 0.521 202 I N -1.787 118.772 120.570 -0.019 0.000 3.102 202 I HA 0.615 4.785 4.170 -0.000 0.000 0.310 202 I C -0.662 175.444 176.117 -0.018 0.000 1.246 202 I CA -1.073 60.216 61.300 -0.018 0.000 0.979 202 I CB 2.183 40.172 38.000 -0.018 0.000 1.267 202 I HN 0.567 nan 8.210 nan 0.000 0.451 203 L N 0.000 121.214 121.223 -0.015 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 203 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502