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 3mff_1_D DATA FIRST_RESID 2 DATA SEQUENCE MKVTQMPRYL IKRMGENVLL EcGQDMSHET MYWYRQDPGL GLQLIYISYD DATA SEQUENCE VDSNSEGDIP KGYRVSRKKR EHFSLILDSA KTNQTSVYFc ASSLAGTGNY DATA SEQUENCE EQYFGPGTRL TVTEDLKNVF PPEVAVFEPS EAEISHTQKA TLVcLATGFY DATA SEQUENCE PDHVELSWWV NGKEVHSGVS TDPQPLKEQP ALNDSRYSLS SRLRVSATFW DATA SEQUENCE QNPRNHFRcQ VQFYGLSEND EWTQDRAKPV TQIVSAEAWG RS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.215 176.300 -0.142 0.000 1.140 2 M CA 0.000 55.221 55.300 -0.131 0.000 0.988 2 M CB 0.000 32.493 32.600 -0.179 0.000 1.302 3 K N -0.233 120.089 120.400 -0.129 0.000 2.499 3 K HA 0.851 5.171 4.320 -0.000 0.000 0.277 3 K C -1.753 174.801 176.600 -0.076 0.000 1.025 3 K CA -1.114 55.133 56.287 -0.068 0.000 0.900 3 K CB 1.804 34.296 32.500 -0.014 0.000 1.494 3 K HN 0.368 nan 8.250 nan 0.000 0.442 4 V N 1.556 121.462 119.914 -0.013 0.000 2.427 4 V HA 0.420 4.540 4.120 -0.000 0.000 0.286 4 V C -0.217 175.887 176.094 0.016 0.000 1.034 4 V CA -0.396 61.898 62.300 -0.010 0.000 0.893 4 V CB 1.354 33.186 31.823 0.016 0.000 0.982 4 V HN 0.972 nan 8.190 nan 0.000 0.452 5 T N 2.502 117.062 114.554 0.011 0.000 2.918 5 T HA 0.757 5.107 4.350 -0.000 0.000 0.286 5 T C -0.757 173.971 174.700 0.046 0.000 1.026 5 T CA -0.822 61.295 62.100 0.030 0.000 1.031 5 T CB 1.972 70.859 68.868 0.031 0.000 1.046 5 T HN 0.606 nan 8.240 nan 0.000 0.479 6 Q N 1.295 121.123 119.800 0.046 0.000 2.331 6 Q HA 0.577 4.917 4.340 -0.000 0.000 0.272 6 Q C -1.305 174.719 176.000 0.040 0.000 1.062 6 Q CA -1.015 54.831 55.803 0.071 0.000 0.806 6 Q CB 2.489 31.270 28.738 0.072 0.000 1.312 6 Q HN 0.509 nan 8.270 nan 0.000 0.431 7 M N 2.748 122.383 119.600 0.058 0.000 2.386 7 M HA 0.515 4.995 4.480 -0.000 0.000 0.293 7 M C -2.558 173.740 176.300 -0.004 0.000 1.120 7 M CA -2.293 53.013 55.300 0.011 0.000 0.909 7 M CB 1.756 34.365 32.600 0.015 0.000 1.661 7 M HN 0.423 nan 8.290 nan 0.000 0.452 8 P HA 0.435 nan 4.420 nan 0.000 0.282 8 P C 0.124 177.332 177.300 -0.153 0.000 1.287 8 P CA -0.293 62.764 63.100 -0.071 0.000 0.792 8 P CB 1.261 32.928 31.700 -0.056 0.000 1.163 9 R N -1.337 119.012 120.500 -0.252 0.000 2.189 9 R HA 0.159 4.499 4.340 -0.000 0.000 0.203 9 R C 0.111 175.874 176.300 -0.895 0.000 1.012 9 R CA 0.911 56.683 56.100 -0.546 0.000 1.015 9 R CB -0.389 29.541 30.300 -0.615 0.000 0.938 9 R HN 0.547 nan 8.270 nan 0.000 0.472 10 Y N -0.384 119.693 120.300 -0.372 0.000 2.492 10 Y HA 0.562 5.111 4.550 -0.000 0.000 0.346 10 Y C -0.422 175.346 175.900 -0.219 0.000 0.997 10 Y CA -0.762 57.067 58.100 -0.453 0.000 1.025 10 Y CB 2.274 40.373 38.460 -0.602 0.000 1.263 10 Y HN -0.253 nan 8.280 nan 0.000 0.454 11 L N 4.114 125.352 121.223 0.024 0.000 2.493 11 L HA 0.599 4.939 4.340 -0.000 0.000 0.265 11 L C -1.743 175.234 176.870 0.177 0.000 0.954 11 L CA -0.814 54.069 54.840 0.072 0.000 0.844 11 L CB 2.631 44.687 42.059 -0.006 0.000 1.302 11 L HN 0.661 nan 8.230 nan 0.000 0.405 12 I N 3.992 124.633 120.570 0.119 0.000 2.439 12 I HA 0.480 4.650 4.170 -0.000 0.000 0.285 12 I C -1.262 174.900 176.117 0.074 0.000 1.021 12 I CA 0.008 61.368 61.300 0.099 0.000 1.091 12 I CB 0.940 38.974 38.000 0.056 0.000 1.242 12 I HN 0.353 nan 8.210 nan 0.000 0.439 13 K N 6.311 126.757 120.400 0.077 0.000 2.435 13 K HA 0.495 4.815 4.320 -0.000 0.000 0.251 13 K C -0.913 175.734 176.600 0.079 0.000 0.954 13 K CA -0.951 55.372 56.287 0.060 0.000 0.820 13 K CB 2.621 35.138 32.500 0.029 0.000 1.292 13 K HN 0.579 nan 8.250 nan 0.000 0.436 14 R N 2.613 123.154 120.500 0.069 0.000 2.410 14 R HA 0.254 4.594 4.340 -0.000 0.000 0.288 14 R C 0.385 176.713 176.300 0.047 0.000 1.051 14 R CA -0.446 55.696 56.100 0.071 0.000 1.021 14 R CB 0.607 30.947 30.300 0.067 0.000 1.032 14 R HN 0.671 nan 8.270 nan 0.000 0.481 15 M N 2.086 121.715 119.600 0.049 0.000 2.235 15 M HA 0.079 4.559 4.480 -0.000 0.000 0.336 15 M C 0.843 177.151 176.300 0.014 0.000 1.146 15 M CA 1.408 56.725 55.300 0.029 0.000 1.018 15 M CB 0.165 32.785 32.600 0.033 0.000 1.694 15 M HN 0.906 nan 8.290 nan 0.000 0.451 16 G N 1.047 109.846 108.800 -0.002 0.000 2.258 16 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.233 16 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.233 16 G C -0.084 174.807 174.900 -0.016 0.000 1.006 16 G CA 0.208 45.302 45.100 -0.009 0.000 0.620 16 G HN 0.826 nan 8.290 nan 0.000 0.511 17 E N 1.058 121.251 120.200 -0.012 0.000 2.373 17 E HA 0.258 4.608 4.350 -0.000 0.000 0.263 17 E C 0.118 176.695 176.600 -0.038 0.000 1.073 17 E CA -0.609 55.780 56.400 -0.018 0.000 0.894 17 E CB 0.572 30.268 29.700 -0.006 0.000 1.008 17 E HN 0.268 nan 8.360 nan 0.000 0.420 18 N N 1.956 120.630 118.700 -0.043 0.000 2.497 18 N HA 0.077 4.816 4.740 -0.000 0.000 0.268 18 N C -1.321 174.144 175.510 -0.075 0.000 1.171 18 N CA 0.061 53.074 53.050 -0.062 0.000 0.948 18 N CB 1.150 39.604 38.487 -0.055 0.000 1.069 18 N HN 0.221 nan 8.380 nan 0.000 0.460 19 V N 4.677 124.527 119.914 -0.106 0.000 2.656 19 V HA 0.641 4.761 4.120 -0.000 0.000 0.307 19 V C -1.397 174.592 176.094 -0.176 0.000 1.051 19 V CA -0.873 61.348 62.300 -0.132 0.000 0.893 19 V CB 1.772 33.514 31.823 -0.136 0.000 0.999 19 V HN 0.534 nan 8.190 nan 0.000 0.426 20 L N 6.750 127.870 121.223 -0.172 0.000 2.376 20 L HA 0.786 5.126 4.340 -0.000 0.000 0.275 20 L C -1.527 175.213 176.870 -0.216 0.000 0.987 20 L CA -0.150 54.574 54.840 -0.193 0.000 0.828 20 L CB 1.618 43.596 42.059 -0.135 0.000 1.249 20 L HN 0.729 nan 8.230 nan 0.000 0.409 21 L N 4.580 125.615 121.223 -0.313 0.000 2.346 21 L HA 0.610 4.949 4.340 -0.000 0.000 0.276 21 L C -0.254 176.566 176.870 -0.084 0.000 1.006 21 L CA -0.151 54.521 54.840 -0.279 0.000 0.817 21 L CB 1.921 43.635 42.059 -0.575 0.000 1.272 21 L HN 0.583 nan 8.230 nan 0.000 0.421 22 E N 1.325 121.589 120.200 0.107 0.000 2.227 22 E HA 0.626 4.976 4.350 -0.000 0.000 0.268 22 E C -1.453 175.340 176.600 0.322 0.000 0.907 22 E CA -0.671 55.844 56.400 0.190 0.000 0.786 22 E CB 2.662 32.391 29.700 0.048 0.000 1.191 22 E HN 0.564 nan 8.360 nan 0.000 0.411 23 c N 1.994 120.793 118.600 0.333 0.000 2.609 23 c HA 0.870 5.439 4.570 -0.000 0.000 0.313 23 c C -0.115 174.137 174.090 0.271 0.000 1.175 23 c CA -0.106 56.357 56.329 0.223 0.000 1.434 23 c CB 0.392 42.930 42.510 0.047 0.000 2.005 23 c HN 0.869 nan 8.230 nan 0.000 0.471 24 G N 3.546 112.439 108.800 0.156 0.000 2.605 24 G HA2 0.748 4.708 3.960 -0.000 0.000 0.296 24 G HA3 0.748 4.708 3.960 -0.000 0.000 0.296 24 G C -1.774 173.096 174.900 -0.051 0.000 1.304 24 G CA -0.089 45.047 45.100 0.060 0.000 0.941 24 G HN 0.919 nan 8.290 nan 0.000 0.475 25 Q N 0.345 120.058 119.800 -0.144 0.000 2.430 25 Q HA 0.140 4.480 4.340 -0.000 0.000 0.253 25 Q C -1.775 174.098 176.000 -0.211 0.000 0.945 25 Q CA -0.432 55.270 55.803 -0.168 0.000 0.964 25 Q CB 2.049 30.697 28.738 -0.149 0.000 1.460 25 Q HN 0.522 nan 8.270 nan 0.000 0.428 26 D N 3.953 124.226 120.400 -0.212 0.000 2.440 26 D HA 0.239 4.879 4.640 -0.000 0.000 0.216 26 D C 0.894 177.061 176.300 -0.220 0.000 1.150 26 D CA 0.090 53.976 54.000 -0.190 0.000 0.832 26 D CB 0.456 41.172 40.800 -0.139 0.000 0.992 26 D HN 0.570 nan 8.370 nan 0.000 0.502 27 M N 0.102 119.497 119.600 -0.342 0.000 2.563 27 M HA -0.026 4.454 4.480 -0.000 0.000 0.231 27 M C 0.760 176.893 176.300 -0.277 0.000 1.136 27 M CA 0.122 55.167 55.300 -0.425 0.000 1.026 27 M CB 0.045 32.109 32.600 -0.893 0.000 1.597 27 M HN -0.045 nan 8.290 nan 0.000 0.495 28 S N -0.213 115.377 115.700 -0.183 0.000 3.549 28 S HA -0.215 4.255 4.470 -0.000 0.000 0.366 28 S C -0.351 174.265 174.600 0.027 0.000 1.012 28 S CA 0.593 58.747 58.200 -0.077 0.000 1.141 28 S CB -2.560 60.606 63.200 -0.056 0.000 0.910 28 S HN 0.711 nan 8.310 nan 0.000 0.471 29 H N 0.589 119.586 119.070 -0.122 0.000 2.803 29 H HA 0.219 4.775 4.556 -0.000 0.000 0.330 29 H C 1.307 176.558 175.328 -0.128 0.000 1.057 29 H CA -0.049 55.927 56.048 -0.119 0.000 1.458 29 H CB 0.669 30.369 29.762 -0.105 0.000 1.470 29 H HN 0.505 nan 8.280 nan 0.000 0.560 30 E N 1.358 121.533 120.200 -0.041 0.000 2.112 30 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 30 E C 0.131 176.642 176.600 -0.148 0.000 0.979 30 E CA 0.856 57.201 56.400 -0.090 0.000 0.814 30 E CB 0.373 30.015 29.700 -0.098 0.000 0.762 30 E HN 0.449 nan 8.360 nan 0.000 0.460 31 T N 0.958 115.404 114.554 -0.181 0.000 2.829 31 T HA 0.578 4.928 4.350 -0.000 0.000 0.282 31 T C -0.076 174.394 174.700 -0.383 0.000 0.990 31 T CA -0.368 61.529 62.100 -0.338 0.000 1.028 31 T CB 1.118 69.802 68.868 -0.306 0.000 0.951 31 T HN -0.074 nan 8.240 nan 0.000 0.460 32 M N 2.301 121.491 119.600 -0.683 0.000 2.619 32 M HA 0.581 5.061 4.480 -0.000 0.000 0.297 32 M C -1.701 174.178 176.300 -0.702 0.000 1.229 32 M CA -0.931 54.037 55.300 -0.554 0.000 0.860 32 M CB 2.425 34.716 32.600 -0.514 0.000 1.741 32 M HN 0.583 nan 8.290 nan 0.000 0.462 33 Y N -0.867 119.367 120.300 -0.110 0.000 2.524 33 Y HA 0.527 5.077 4.550 -0.000 0.000 0.347 33 Y C -1.513 174.378 175.900 -0.015 0.000 1.005 33 Y CA -0.962 57.125 58.100 -0.021 0.000 1.025 33 Y CB 1.482 39.830 38.460 -0.187 0.000 1.275 33 Y HN 0.630 nan 8.280 nan 0.000 0.460 34 W N 2.102 123.526 121.300 0.207 0.000 2.600 34 W HA 0.644 5.304 4.660 -0.000 0.000 0.325 34 W C -1.466 175.022 176.519 -0.051 0.000 1.034 34 W CA -0.602 56.798 57.345 0.091 0.000 1.226 34 W CB 1.357 30.784 29.460 -0.054 0.000 1.379 34 W HN 0.386 nan 8.180 nan 0.000 0.466 35 Y N 2.176 122.782 120.300 0.510 0.000 2.524 35 Y HA 0.589 5.138 4.550 -0.000 0.000 0.344 35 Y C 0.307 176.372 175.900 0.275 0.000 1.012 35 Y CA -1.434 56.875 58.100 0.349 0.000 1.068 35 Y CB 1.874 40.555 38.460 0.369 0.000 1.249 35 Y HN 0.336 nan 8.280 nan 0.000 0.468 36 R N 1.199 121.840 120.500 0.236 0.000 2.778 36 R HA 0.630 4.970 4.340 -0.000 0.000 0.277 36 R C -1.479 174.861 176.300 0.066 0.000 0.977 36 R CA -1.099 54.961 56.100 -0.067 0.000 0.950 36 R CB 2.043 32.087 30.300 -0.426 0.000 1.165 36 R HN 0.721 nan 8.270 nan 0.000 0.474 37 Q N 2.140 121.959 119.800 0.032 0.000 2.309 37 Q HA 0.263 4.603 4.340 -0.000 0.000 0.270 37 Q C -1.519 174.499 176.000 0.029 0.000 1.023 37 Q CA -0.648 55.206 55.803 0.085 0.000 0.758 37 Q CB 1.792 30.664 28.738 0.224 0.000 1.247 37 Q HN 0.669 nan 8.270 nan 0.000 0.455 38 D N 5.039 125.456 120.400 0.028 0.000 2.342 38 D HA 0.352 4.991 4.640 -0.000 0.000 0.243 38 D C -2.507 173.818 176.300 0.041 0.000 1.019 38 D CA -1.558 52.462 54.000 0.034 0.000 0.864 38 D CB 1.954 42.775 40.800 0.035 0.000 1.315 38 D HN 0.396 nan 8.370 nan 0.000 0.468 39 P HA 0.019 nan 4.420 nan 0.000 0.260 39 P C 0.957 178.279 177.300 0.036 0.000 1.172 39 P CA 0.888 64.015 63.100 0.046 0.000 0.760 39 P CB 0.360 32.096 31.700 0.060 0.000 0.773 40 G N 2.281 111.096 108.800 0.024 0.000 2.377 40 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.250 40 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.250 40 G C 0.154 175.064 174.900 0.017 0.000 1.039 40 G CA -0.008 45.103 45.100 0.018 0.000 0.625 40 G HN 0.468 nan 8.290 nan 0.000 0.526 41 L N 0.513 121.749 121.223 0.023 0.000 2.468 41 L HA 0.647 4.987 4.340 -0.000 0.000 0.254 41 L C 1.780 178.658 176.870 0.014 0.000 1.171 41 L CA -0.062 54.792 54.840 0.024 0.000 0.809 41 L CB 0.784 42.864 42.059 0.036 0.000 1.155 41 L HN 0.266 nan 8.230 nan 0.000 0.473 42 G N 0.332 109.140 108.800 0.012 0.000 3.329 42 G HA2 0.419 4.379 3.960 -0.000 0.000 0.180 42 G HA3 0.419 4.379 3.960 -0.000 0.000 0.180 42 G C -0.468 174.424 174.900 -0.014 0.000 1.640 42 G CA -0.649 44.441 45.100 -0.017 0.000 1.018 42 G HN 0.305 nan 8.290 nan 0.000 0.581 43 L N 0.980 122.180 121.223 -0.038 0.000 2.264 43 L HA 0.386 4.725 4.340 -0.000 0.000 0.289 43 L C -0.272 176.703 176.870 0.176 0.000 1.044 43 L CA -0.146 54.697 54.840 0.005 0.000 0.807 43 L CB 1.617 43.523 42.059 -0.255 0.000 1.192 43 L HN 0.379 nan 8.230 nan 0.000 0.425 44 Q N 3.326 123.284 119.800 0.264 0.000 2.333 44 Q HA 0.408 4.748 4.340 -0.000 0.000 0.265 44 Q C -0.973 175.212 176.000 0.308 0.000 0.989 44 Q CA -1.010 54.940 55.803 0.246 0.000 0.842 44 Q CB 2.884 31.704 28.738 0.137 0.000 1.262 44 Q HN 0.384 nan 8.270 nan 0.000 0.451 45 L N 3.622 124.981 121.223 0.226 0.000 2.360 45 L HA 0.175 4.515 4.340 -0.000 0.000 0.276 45 L C 0.048 176.892 176.870 -0.042 0.000 1.121 45 L CA 0.866 55.676 54.840 -0.050 0.000 0.845 45 L CB 0.378 42.384 42.059 -0.088 0.000 1.143 45 L HN 0.773 nan 8.230 nan 0.000 0.452 46 I N 4.211 124.745 120.570 -0.061 0.000 2.685 46 I HA 0.099 4.269 4.170 -0.000 0.000 0.251 46 I C -0.401 175.662 176.117 -0.090 0.000 1.102 46 I CA 0.173 61.431 61.300 -0.070 0.000 1.442 46 I CB 0.155 38.042 38.000 -0.189 0.000 1.194 46 I HN 0.448 nan 8.210 nan 0.000 0.448 47 Y N -0.184 120.130 120.300 0.024 0.000 2.544 47 Y HA 0.545 5.095 4.550 -0.000 0.000 0.342 47 Y C -0.807 175.156 175.900 0.105 0.000 1.062 47 Y CA -0.759 57.397 58.100 0.093 0.000 1.023 47 Y CB 2.561 41.116 38.460 0.159 0.000 1.308 47 Y HN -0.173 nan 8.280 nan 0.000 0.457 48 I N 1.599 122.249 120.570 0.133 0.000 2.562 48 I HA 0.585 4.754 4.170 -0.000 0.000 0.301 48 I C -0.847 175.071 176.117 -0.332 0.000 1.003 48 I CA -0.344 60.807 61.300 -0.249 0.000 1.127 48 I CB 1.419 39.094 38.000 -0.542 0.000 1.304 48 I HN 0.522 nan 8.210 nan 0.000 0.446 49 S N 4.797 120.046 115.700 -0.752 0.000 2.707 49 S HA 0.403 4.873 4.470 -0.000 0.000 0.312 49 S C -0.180 173.994 174.600 -0.710 0.000 1.116 49 S CA -0.429 57.339 58.200 -0.719 0.000 1.078 49 S CB 0.553 63.099 63.200 -1.090 0.000 0.997 49 S HN 0.582 nan 8.310 nan 0.000 0.477 50 Y N 2.332 122.475 120.300 -0.262 0.000 2.517 50 Y HA 0.381 4.930 4.550 -0.000 0.000 0.281 50 Y C 1.058 176.852 175.900 -0.176 0.000 1.125 50 Y CA -0.086 57.885 58.100 -0.215 0.000 1.283 50 Y CB 0.468 38.846 38.460 -0.138 0.000 1.042 50 Y HN 0.545 nan 8.280 nan 0.000 0.547 51 D N -2.715 117.662 120.400 -0.039 0.000 2.710 51 D HA 0.132 4.772 4.640 -0.000 0.000 0.276 51 D C -1.234 175.032 176.300 -0.057 0.000 1.267 51 D CA -0.560 53.411 54.000 -0.048 0.000 0.772 51 D CB 1.611 42.406 40.800 -0.008 0.000 1.299 51 D HN -0.349 nan 8.370 nan 0.000 0.421 52 V N 2.754 122.644 119.914 -0.041 0.000 2.583 52 V HA 0.041 4.161 4.120 -0.000 0.000 0.302 52 V C 0.217 176.312 176.094 0.002 0.000 1.033 52 V CA 0.995 63.285 62.300 -0.017 0.000 1.194 52 V CB 0.034 31.853 31.823 -0.006 0.000 0.879 52 V HN 0.715 nan 8.190 nan 0.000 0.482 53 D N 3.216 123.626 120.400 0.016 0.000 2.837 53 D HA -0.147 4.493 4.640 -0.000 0.000 0.230 53 D C 0.325 176.649 176.300 0.039 0.000 1.152 53 D CA 1.527 55.545 54.000 0.031 0.000 0.736 53 D CB -1.032 39.783 40.800 0.026 0.000 1.084 53 D HN 0.770 nan 8.370 nan 0.000 0.429 54 S N 0.151 115.874 115.700 0.039 0.000 2.128 54 S HA 0.337 4.807 4.470 -0.000 0.000 0.157 54 S C -0.079 174.583 174.600 0.102 0.000 1.650 54 S CA -0.915 57.330 58.200 0.076 0.000 1.269 54 S CB 0.251 63.501 63.200 0.083 0.000 1.227 54 S HN 0.196 nan 8.310 nan 0.000 0.405 55 N N 1.056 119.828 118.700 0.120 0.000 2.438 55 N HA 0.515 5.255 4.740 -0.000 0.000 0.282 55 N C -0.746 174.922 175.510 0.264 0.000 1.037 55 N CA -0.378 52.778 53.050 0.176 0.000 0.942 55 N CB 1.285 39.894 38.487 0.203 0.000 1.136 55 N HN 0.209 nan 8.380 nan 0.000 0.481 56 S N 0.691 116.549 115.700 0.263 0.000 2.482 56 S HA 0.179 4.649 4.470 -0.000 0.000 0.303 56 S C -0.637 174.017 174.600 0.089 0.000 1.091 56 S CA -0.783 57.545 58.200 0.214 0.000 1.057 56 S CB 0.727 64.088 63.200 0.268 0.000 1.031 56 S HN 0.438 nan 8.310 nan 0.000 0.485 57 E N 1.907 122.046 120.200 -0.102 0.000 2.465 57 E HA 0.219 4.569 4.350 -0.000 0.000 0.260 57 E C 0.844 177.283 176.600 -0.269 0.000 0.980 57 E CA 0.009 56.118 56.400 -0.485 0.000 0.927 57 E CB 0.548 30.073 29.700 -0.290 0.000 0.934 57 E HN 0.682 nan 8.360 nan 0.000 0.459 58 G N 2.427 111.032 108.800 -0.324 0.000 2.582 58 G HA2 -0.061 3.898 3.960 -0.000 0.000 0.232 58 G HA3 -0.061 3.898 3.960 -0.000 0.000 0.232 58 G C 0.360 175.205 174.900 -0.092 0.000 1.458 58 G CA -0.225 44.796 45.100 -0.132 0.000 1.062 58 G HN 0.505 nan 8.290 nan 0.000 0.566 59 D N -0.316 120.067 120.400 -0.028 0.000 2.194 59 D HA -0.048 4.592 4.640 -0.000 0.000 0.204 59 D C 1.454 177.760 176.300 0.011 0.000 0.964 59 D CA 0.992 54.995 54.000 0.006 0.000 0.846 59 D CB 0.224 41.049 40.800 0.042 0.000 0.962 59 D HN 0.392 nan 8.370 nan 0.000 0.490 60 I N -2.078 118.500 120.570 0.014 0.000 2.954 60 I HA 0.280 4.450 4.170 -0.000 0.000 0.312 60 I C -2.242 173.945 176.117 0.117 0.000 1.391 60 I CA -1.649 59.695 61.300 0.073 0.000 0.906 60 I CB 1.619 39.689 38.000 0.116 0.000 2.079 60 I HN -0.335 nan 8.210 nan 0.000 0.618 61 P HA -0.095 nan 4.420 nan 0.000 0.226 61 P C 0.408 177.898 177.300 0.317 0.000 1.153 61 P CA 0.766 63.907 63.100 0.069 0.000 0.777 61 P CB 0.245 31.821 31.700 -0.206 0.000 0.794 62 K N -1.192 119.343 120.400 0.224 0.000 2.004 62 K HA -0.211 4.109 4.320 -0.000 0.000 0.116 62 K C 1.126 177.769 176.600 0.072 0.000 1.340 62 K CA 1.751 58.133 56.287 0.158 0.000 0.509 62 K CB -2.461 30.147 32.500 0.180 0.000 0.538 62 K HN 0.288 nan 8.250 nan 0.000 0.955 63 G N 1.114 109.851 108.800 -0.105 0.000 3.964 63 G HA2 0.474 4.434 3.960 -0.000 0.000 0.289 63 G HA3 0.474 4.434 3.960 -0.000 0.000 0.289 63 G C -1.131 173.561 174.900 -0.347 0.000 1.176 63 G CA -0.232 44.766 45.100 -0.170 0.000 1.553 63 G HN 0.251 nan 8.290 nan 0.000 0.588 64 Y N -0.429 119.913 120.300 0.070 0.000 2.499 64 Y HA 0.670 5.220 4.550 -0.000 0.000 0.347 64 Y C 0.403 176.325 175.900 0.037 0.000 0.987 64 Y CA -1.109 57.013 58.100 0.036 0.000 1.044 64 Y CB 2.377 40.906 38.460 0.115 0.000 1.245 64 Y HN 0.239 nan 8.280 nan 0.000 0.461 65 R N 0.868 121.382 120.500 0.024 0.000 2.837 65 R HA 0.909 5.249 4.340 -0.000 0.000 0.271 65 R C -1.983 174.095 176.300 -0.370 0.000 0.993 65 R CA -0.887 55.105 56.100 -0.181 0.000 0.931 65 R CB 2.286 32.516 30.300 -0.118 0.000 1.206 65 R HN 0.566 nan 8.270 nan 0.000 0.474 66 V N 0.513 120.116 119.914 -0.517 0.000 3.007 66 V HA 0.498 4.618 4.120 -0.000 0.000 0.311 66 V C -1.040 174.934 176.094 -0.200 0.000 1.120 66 V CA -0.519 61.506 62.300 -0.458 0.000 0.980 66 V CB 2.418 33.868 31.823 -0.621 0.000 1.033 66 V HN 0.737 nan 8.190 nan 0.000 0.429 67 S N 2.466 118.113 115.700 -0.088 0.000 2.647 67 S HA 0.716 5.186 4.470 -0.000 0.000 0.300 67 S C -0.935 173.811 174.600 0.243 0.000 1.129 67 S CA -0.604 57.625 58.200 0.049 0.000 1.029 67 S CB 0.863 64.060 63.200 -0.005 0.000 1.007 67 S HN 0.656 nan 8.310 nan 0.000 0.484 68 R N 3.500 124.134 120.500 0.224 0.000 2.472 68 R HA 0.468 4.808 4.340 -0.000 0.000 0.294 68 R C 0.052 176.411 176.300 0.099 0.000 1.243 68 R CA -0.184 56.041 56.100 0.209 0.000 1.023 68 R CB 0.239 30.609 30.300 0.117 0.000 1.157 68 R HN 0.583 nan 8.270 nan 0.000 0.530 69 K N 1.319 121.778 120.400 0.098 0.000 2.350 69 K HA 0.263 4.583 4.320 -0.000 0.000 0.196 69 K C -0.087 176.548 176.600 0.058 0.000 1.084 69 K CA 0.451 56.776 56.287 0.063 0.000 0.967 69 K CB 0.643 33.176 32.500 0.055 0.000 0.950 69 K HN 0.228 nan 8.250 nan 0.000 0.512 70 K N 0.234 120.684 120.400 0.083 0.000 2.340 70 K HA 0.295 4.614 4.320 -0.000 0.000 0.244 70 K C 0.301 176.916 176.600 0.026 0.000 0.973 70 K CA -0.576 55.746 56.287 0.058 0.000 0.828 70 K CB 2.144 34.700 32.500 0.094 0.000 1.226 70 K HN -0.140 nan 8.250 nan 0.000 0.437 71 R N 1.610 122.098 120.500 -0.019 0.000 2.115 71 R HA -0.142 4.198 4.340 -0.000 0.000 0.230 71 R C 1.395 177.648 176.300 -0.080 0.000 1.111 71 R CA 2.038 58.106 56.100 -0.053 0.000 0.976 71 R CB 0.178 30.445 30.300 -0.056 0.000 0.870 71 R HN 0.722 nan 8.270 nan 0.000 0.445 72 E N -1.141 118.987 120.200 -0.119 0.000 2.427 72 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 72 E C -0.225 176.191 176.600 -0.306 0.000 1.028 72 E CA 0.516 56.771 56.400 -0.242 0.000 0.864 72 E CB 0.079 29.566 29.700 -0.355 0.000 0.813 72 E HN 0.329 nan 8.360 nan 0.000 0.514 73 H N -0.397 118.697 119.070 0.041 0.000 2.690 73 H HA 0.437 4.993 4.556 -0.000 0.000 0.368 73 H C -1.718 173.742 175.328 0.221 0.000 1.150 73 H CA -1.018 55.092 56.048 0.104 0.000 1.174 73 H CB 1.668 31.483 29.762 0.089 0.000 1.684 73 H HN 0.023 nan 8.280 nan 0.000 0.538 74 F N 1.312 121.390 119.950 0.214 0.000 2.617 74 F HA 0.335 4.862 4.527 -0.000 0.000 0.325 74 F C -0.778 175.276 175.800 0.424 0.000 1.179 74 F CA -0.621 57.511 58.000 0.220 0.000 0.965 74 F CB 1.649 40.707 39.000 0.097 0.000 1.232 74 F HN 0.237 nan 8.300 nan 0.000 0.461 75 S N 5.586 121.389 115.700 0.172 0.000 2.475 75 S HA 0.705 5.175 4.470 -0.000 0.000 0.298 75 S C -1.302 173.063 174.600 -0.392 0.000 1.119 75 S CA -0.527 57.660 58.200 -0.023 0.000 1.085 75 S CB 1.699 64.866 63.200 -0.055 0.000 1.028 75 S HN 0.571 nan 8.310 nan 0.000 0.489 76 L N 4.275 125.092 121.223 -0.677 0.000 2.313 76 L HA 0.672 5.012 4.340 -0.000 0.000 0.283 76 L C -1.410 175.132 176.870 -0.547 0.000 1.013 76 L CA -0.223 54.054 54.840 -0.939 0.000 0.816 76 L CB 0.738 41.720 42.059 -1.795 0.000 1.236 76 L HN 0.604 nan 8.230 nan 0.000 0.419 77 I N 5.950 126.303 120.570 -0.362 0.000 2.436 77 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 77 I C -0.928 175.090 176.117 -0.165 0.000 1.010 77 I CA -0.476 60.682 61.300 -0.237 0.000 1.098 77 I CB 1.696 39.584 38.000 -0.186 0.000 1.266 77 I HN 0.401 nan 8.210 nan 0.000 0.434 78 L N 5.142 126.261 121.223 -0.173 0.000 2.295 78 L HA 0.428 4.768 4.340 -0.000 0.000 0.281 78 L C 0.283 177.073 176.870 -0.134 0.000 1.018 78 L CA -0.653 54.085 54.840 -0.170 0.000 0.841 78 L CB 1.251 43.189 42.059 -0.201 0.000 1.218 78 L HN 0.560 nan 8.230 nan 0.000 0.424 79 D N 1.018 121.350 120.400 -0.114 0.000 2.144 79 D HA -0.109 4.530 4.640 -0.000 0.000 0.200 79 D C 0.882 177.137 176.300 -0.075 0.000 0.978 79 D CA 1.420 55.369 54.000 -0.085 0.000 0.833 79 D CB 0.545 41.304 40.800 -0.068 0.000 0.961 79 D HN 0.461 nan 8.370 nan 0.000 0.470 80 S N -0.371 115.278 115.700 -0.085 0.000 2.461 80 S HA 0.520 4.990 4.470 -0.000 0.000 0.216 80 S C -0.862 173.692 174.600 -0.076 0.000 1.201 80 S CA -0.700 57.461 58.200 -0.065 0.000 1.171 80 S CB 0.416 63.586 63.200 -0.051 0.000 1.169 80 S HN 0.163 nan 8.310 nan 0.000 0.456 81 A N 4.399 127.179 122.820 -0.068 0.000 2.477 81 A HA 0.539 4.859 4.320 -0.000 0.000 0.246 81 A C 0.168 177.732 177.584 -0.033 0.000 1.078 81 A CA 0.139 52.137 52.037 -0.065 0.000 0.770 81 A CB 0.248 19.221 19.000 -0.044 0.000 1.011 81 A HN 0.780 nan 8.150 nan 0.000 0.494 82 K N 0.672 121.054 120.400 -0.031 0.000 2.208 82 K HA 0.402 4.722 4.320 -0.000 0.000 0.247 82 K C 1.394 178.017 176.600 0.039 0.000 0.953 82 K CA 0.066 56.353 56.287 -0.001 0.000 0.837 82 K CB 1.484 33.974 32.500 -0.016 0.000 1.131 82 K HN 0.792 nan 8.250 nan 0.000 0.431 83 T N -1.709 112.878 114.554 0.055 0.000 2.803 83 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 83 T C 1.293 176.053 174.700 0.100 0.000 1.052 83 T CA 1.680 63.832 62.100 0.086 0.000 1.136 83 T CB -0.383 68.538 68.868 0.088 0.000 0.864 83 T HN 0.689 nan 8.240 nan 0.000 0.467 84 N N 1.350 120.099 118.700 0.083 0.000 2.571 84 N HA -0.051 4.689 4.740 -0.000 0.000 0.189 84 N C 1.349 176.936 175.510 0.127 0.000 1.154 84 N CA 0.422 53.529 53.050 0.095 0.000 0.907 84 N CB -0.550 37.982 38.487 0.075 0.000 0.977 84 N HN 0.601 nan 8.380 nan 0.000 0.449 85 Q N -0.572 119.312 119.800 0.140 0.000 2.360 85 Q HA 0.132 4.472 4.340 -0.000 0.000 0.202 85 Q C -0.336 175.852 176.000 0.313 0.000 0.915 85 Q CA 0.046 55.995 55.803 0.244 0.000 0.943 85 Q CB 0.303 29.131 28.738 0.150 0.000 1.064 85 Q HN 0.230 nan 8.270 nan 0.000 0.511 86 T N 0.952 115.636 114.554 0.217 0.000 2.829 86 T HA 0.192 4.542 4.350 -0.000 0.000 0.293 86 T C -0.114 174.698 174.700 0.186 0.000 0.970 86 T CA 0.352 62.581 62.100 0.216 0.000 1.168 86 T CB 0.546 69.521 68.868 0.178 0.000 0.911 86 T HN 0.059 nan 8.240 nan 0.000 0.535 87 S N 2.012 117.827 115.700 0.191 0.000 2.663 87 S HA 0.446 4.916 4.470 -0.000 0.000 0.264 87 S C -1.542 173.040 174.600 -0.030 0.000 1.112 87 S CA -0.809 57.384 58.200 -0.011 0.000 0.823 87 S CB 0.827 63.852 63.200 -0.291 0.000 1.111 87 S HN 0.411 nan 8.310 nan 0.000 0.476 88 V N 2.853 122.678 119.914 -0.149 0.000 2.370 88 V HA 0.490 4.610 4.120 -0.000 0.000 0.279 88 V C -1.283 174.614 176.094 -0.329 0.000 1.029 88 V CA -0.313 61.878 62.300 -0.181 0.000 0.870 88 V CB 0.548 32.276 31.823 -0.158 0.000 0.984 88 V HN 0.753 nan 8.190 nan 0.000 0.451 89 Y N 4.360 124.554 120.300 -0.177 0.000 2.328 89 Y HA 0.622 5.172 4.550 -0.000 0.000 0.337 89 Y C -0.330 175.550 175.900 -0.034 0.000 1.008 89 Y CA -0.462 57.660 58.100 0.037 0.000 1.129 89 Y CB 1.435 39.948 38.460 0.088 0.000 1.185 89 Y HN 0.514 nan 8.280 nan 0.000 0.476 90 F N 2.370 122.625 119.950 0.508 0.000 2.449 90 F HA 0.402 4.929 4.527 -0.000 0.000 0.342 90 F C 0.071 176.015 175.800 0.239 0.000 1.127 90 F CA -0.960 57.267 58.000 0.377 0.000 0.975 90 F CB 0.956 40.181 39.000 0.374 0.000 1.146 90 F HN 0.454 nan 8.300 nan 0.000 0.444 91 c N 3.440 121.962 118.600 -0.129 0.000 2.534 91 c HA 0.909 5.479 4.570 -0.000 0.000 0.385 91 c C 0.194 174.181 174.090 -0.172 0.000 1.264 91 c CA -0.004 55.952 56.329 -0.621 0.000 2.342 91 c CB -0.581 41.341 42.510 -0.978 0.000 2.564 91 c HN 0.963 nan 8.230 nan 0.000 0.603 92 A N 3.135 125.840 122.820 -0.190 0.000 2.564 92 A HA 0.936 5.256 4.320 -0.000 0.000 0.288 92 A C -0.639 176.971 177.584 0.043 0.000 1.164 92 A CA 0.021 51.870 52.037 -0.312 0.000 0.712 92 A CB 1.506 19.870 19.000 -1.060 0.000 1.303 92 A HN 1.774 nan 8.150 nan 0.000 0.418 93 S N -0.403 115.346 115.700 0.082 0.000 2.541 93 S HA 0.848 5.318 4.470 -0.000 0.000 0.271 93 S C -0.693 174.114 174.600 0.346 0.000 1.133 93 S CA 0.184 58.555 58.200 0.286 0.000 0.876 93 S CB 1.404 64.760 63.200 0.260 0.000 1.105 93 S HN 2.188 nan 8.310 nan 0.000 0.470 94 S N 1.339 117.156 115.700 0.195 0.000 2.564 94 S HA 0.686 5.156 4.470 -0.000 0.000 0.274 94 S C -1.081 173.194 174.600 -0.543 0.000 1.124 94 S CA -0.929 57.214 58.200 -0.095 0.000 0.869 94 S CB 1.233 64.507 63.200 0.122 0.000 1.105 94 S HN 1.052 nan 8.310 nan 0.000 0.472 95 L N 3.046 123.807 121.223 -0.770 0.000 2.433 95 L HA 0.612 4.951 4.340 -0.000 0.000 0.284 95 L C 0.452 176.848 176.870 -0.790 0.000 1.120 95 L CA 1.526 55.962 54.840 -0.673 0.000 0.879 95 L CB -0.745 41.052 42.059 -0.437 0.000 1.232 95 L HN 1.507 nan 8.230 nan 0.000 0.454 96 A N 3.390 125.886 122.820 -0.539 0.000 2.477 96 A HA -0.023 4.297 4.320 -0.000 0.000 0.685 96 A C 1.010 178.440 177.584 -0.256 0.000 0.171 96 A CA 0.219 51.980 52.037 -0.460 0.000 0.050 96 A CB -1.681 16.927 19.000 -0.654 0.000 3.966 96 A HN 1.082 nan 8.150 nan 0.000 0.547 97 G N -0.623 108.172 108.800 -0.010 0.000 2.453 97 G HA2 0.338 4.298 3.960 -0.000 0.000 0.215 97 G HA3 0.338 4.298 3.960 -0.000 0.000 0.215 97 G C 0.962 176.064 174.900 0.337 0.000 1.147 97 G CA 1.852 47.098 45.100 0.244 0.000 0.802 97 G HN 1.562 nan 8.290 nan 0.000 0.535 98 T N -0.027 114.709 114.554 0.302 0.000 3.193 98 T HA 0.452 4.802 4.350 -0.000 0.000 0.407 98 T C 0.598 175.526 174.700 0.381 0.000 1.146 98 T CA 0.617 62.906 62.100 0.315 0.000 1.085 98 T CB 0.205 69.236 68.868 0.271 0.000 1.424 98 T HN 0.965 nan 8.240 nan 0.000 0.521 99 G N -0.313 108.641 108.800 0.256 0.000 1.873 99 G HA2 0.307 4.267 3.960 -0.000 0.000 0.199 99 G HA3 0.307 4.267 3.960 -0.000 0.000 0.199 99 G C -0.014 174.918 174.900 0.054 0.000 1.821 99 G CA -0.194 45.020 45.100 0.191 0.000 0.955 99 G HN 0.714 nan 8.290 nan 0.000 0.616 100 N N -0.836 117.834 118.700 -0.049 0.000 2.806 100 N HA -0.292 4.448 4.740 -0.000 0.000 0.227 100 N C -0.029 175.238 175.510 -0.406 0.000 0.807 100 N CA 2.350 55.264 53.050 -0.228 0.000 1.400 100 N CB -0.640 37.681 38.487 -0.277 0.000 0.942 100 N HN 0.637 nan 8.380 nan 0.000 0.607 101 Y N 0.717 121.021 120.300 0.006 0.000 2.373 101 Y HA 0.258 4.808 4.550 -0.000 0.000 0.336 101 Y C 0.008 175.883 175.900 -0.042 0.000 0.979 101 Y CA -0.941 57.157 58.100 -0.004 0.000 1.080 101 Y CB 1.543 40.013 38.460 0.017 0.000 1.190 101 Y HN -0.030 nan 8.280 nan 0.000 0.446 102 E N 3.645 123.893 120.200 0.081 0.000 2.465 102 E HA -0.025 4.324 4.350 -0.000 0.000 0.260 102 E C -0.951 175.541 176.600 -0.181 0.000 0.980 102 E CA 0.068 56.390 56.400 -0.131 0.000 0.927 102 E CB 0.642 30.164 29.700 -0.297 0.000 0.934 102 E HN 0.606 nan 8.360 nan 0.000 0.459 103 Q N 3.344 122.998 119.800 -0.244 0.000 2.278 103 Q HA 0.206 4.545 4.340 -0.000 0.000 0.257 103 Q C -1.318 174.470 176.000 -0.354 0.000 0.928 103 Q CA -0.441 55.176 55.803 -0.310 0.000 0.932 103 Q CB 1.163 29.589 28.738 -0.520 0.000 1.221 103 Q HN 0.506 nan 8.270 nan 0.000 0.434 104 Y N 1.950 122.170 120.300 -0.133 0.000 2.335 104 Y HA 0.324 4.874 4.550 -0.000 0.000 0.339 104 Y C -0.435 175.377 175.900 -0.147 0.000 0.987 104 Y CA -0.507 57.580 58.100 -0.022 0.000 1.140 104 Y CB 0.661 39.158 38.460 0.061 0.000 1.173 104 Y HN 0.498 nan 8.280 nan 0.000 0.486 105 F N 1.316 121.302 119.950 0.059 0.000 2.422 105 F HA 0.591 5.118 4.527 -0.000 0.000 0.333 105 F C 1.047 176.898 175.800 0.085 0.000 1.095 105 F CA -0.666 57.349 58.000 0.026 0.000 1.038 105 F CB 1.296 40.224 39.000 -0.119 0.000 1.156 105 F HN 0.585 nan 8.300 nan 0.000 0.483 106 G N 1.885 110.853 108.800 0.279 0.000 2.616 106 G HA2 0.273 4.233 3.960 -0.000 0.000 0.268 106 G HA3 0.273 4.233 3.960 -0.000 0.000 0.268 106 G C -1.871 173.218 174.900 0.315 0.000 1.213 106 G CA -1.037 44.190 45.100 0.212 0.000 0.926 106 G HN 0.472 nan 8.290 nan 0.000 0.523 107 P HA 0.136 nan 4.420 nan 0.000 0.237 107 P C 0.837 178.200 177.300 0.105 0.000 1.178 107 P CA 1.176 64.374 63.100 0.163 0.000 0.766 107 P CB 0.103 31.831 31.700 0.048 0.000 0.876 108 G N -0.974 107.798 108.800 -0.046 0.000 2.692 108 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.686 108 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.686 108 G C -0.984 173.704 174.900 -0.354 0.000 1.243 108 G CA -0.771 43.987 45.100 -0.570 0.000 0.782 108 G HN 0.120 nan 8.290 nan 0.000 0.625 109 T N 1.923 116.291 114.554 -0.310 0.000 2.840 109 T HA 0.588 4.938 4.350 -0.000 0.000 0.287 109 T C 0.331 174.902 174.700 -0.214 0.000 0.991 109 T CA -0.682 61.272 62.100 -0.245 0.000 0.964 109 T CB 1.048 69.868 68.868 -0.081 0.000 0.954 109 T HN 0.663 nan 8.240 nan 0.000 0.438 110 R N 2.397 122.683 120.500 -0.357 0.000 2.202 110 R HA 0.521 4.861 4.340 -0.000 0.000 0.334 110 R C -0.724 175.500 176.300 -0.126 0.000 1.036 110 R CA -0.808 55.145 56.100 -0.244 0.000 0.878 110 R CB 0.599 30.667 30.300 -0.386 0.000 1.067 110 R HN 0.317 nan 8.270 nan 0.000 0.457 111 L N 1.981 123.276 121.223 0.120 0.000 2.313 111 L HA 0.441 4.781 4.340 -0.000 0.000 0.283 111 L C -0.797 176.223 176.870 0.249 0.000 1.013 111 L CA 0.156 55.103 54.840 0.177 0.000 0.816 111 L CB 2.211 44.361 42.059 0.152 0.000 1.236 111 L HN 0.449 nan 8.230 nan 0.000 0.419 112 T N 4.678 119.378 114.554 0.244 0.000 2.779 112 T HA 0.597 4.947 4.350 -0.000 0.000 0.280 112 T C -0.742 174.040 174.700 0.137 0.000 0.987 112 T CA -0.358 61.833 62.100 0.151 0.000 0.966 112 T CB 1.433 70.288 68.868 -0.022 0.000 0.933 112 T HN 0.381 nan 8.240 nan 0.000 0.442 113 V N 3.408 123.410 119.914 0.146 0.000 2.384 113 V HA 0.581 4.701 4.120 -0.000 0.000 0.287 113 V C 0.417 176.606 176.094 0.159 0.000 1.020 113 V CA -0.561 61.815 62.300 0.127 0.000 0.850 113 V CB 1.630 33.511 31.823 0.096 0.000 0.987 113 V HN 0.926 nan 8.190 nan 0.000 0.436 114 T N 2.544 117.198 114.554 0.167 0.000 2.885 114 T HA 0.361 4.711 4.350 -0.000 0.000 0.285 114 T C 0.939 175.714 174.700 0.124 0.000 1.019 114 T CA -0.452 61.766 62.100 0.196 0.000 1.010 114 T CB 1.726 70.775 68.868 0.302 0.000 1.022 114 T HN 0.784 nan 8.240 nan 0.000 0.466 115 E N 1.641 121.899 120.200 0.097 0.000 2.130 115 E HA -0.041 4.309 4.350 -0.000 0.000 0.196 115 E C 0.314 176.946 176.600 0.053 0.000 0.998 115 E CA 1.215 57.651 56.400 0.060 0.000 0.806 115 E CB 0.210 29.934 29.700 0.041 0.000 0.738 115 E HN 0.513 nan 8.360 nan 0.000 0.459 116 D N -1.959 118.481 120.400 0.066 0.000 2.937 116 D HA 0.081 4.721 4.640 -0.000 0.000 0.215 116 D C 0.158 176.516 176.300 0.096 0.000 1.274 116 D CA -0.337 53.696 54.000 0.055 0.000 0.869 116 D CB 1.149 41.959 40.800 0.017 0.000 1.675 116 D HN -0.078 nan 8.370 nan 0.000 0.538 117 L N 2.996 124.295 121.223 0.126 0.000 2.456 117 L HA -0.086 4.254 4.340 -0.000 0.000 0.224 117 L C 2.337 179.385 176.870 0.298 0.000 1.148 117 L CA 0.660 55.641 54.840 0.235 0.000 0.825 117 L CB -0.226 42.016 42.059 0.305 0.000 0.937 117 L HN 0.396 nan 8.230 nan 0.000 0.450 118 K N -0.816 119.651 120.400 0.111 0.000 2.515 118 K HA -0.110 4.210 4.320 -0.000 0.000 0.196 118 K C 1.051 177.648 176.600 -0.005 0.000 1.038 118 K CA 0.881 57.179 56.287 0.019 0.000 0.967 118 K CB -0.214 32.220 32.500 -0.110 0.000 0.780 118 K HN 0.287 nan 8.250 nan 0.000 0.483 119 N N 1.203 119.935 118.700 0.053 0.000 2.494 119 N HA -0.010 4.730 4.740 -0.000 0.000 0.182 119 N C -0.116 175.488 175.510 0.156 0.000 1.076 119 N CA 0.350 53.422 53.050 0.037 0.000 0.908 119 N CB 0.181 38.576 38.487 -0.154 0.000 0.967 119 N HN 0.013 nan 8.380 nan 0.000 0.449 120 V N 1.783 121.783 119.914 0.143 0.000 2.498 120 V HA 0.273 4.393 4.120 -0.000 0.000 0.279 120 V C -0.411 175.603 176.094 -0.132 0.000 1.048 120 V CA -0.110 62.346 62.300 0.260 0.000 0.967 120 V CB 0.141 32.108 31.823 0.240 0.000 0.988 120 V HN -0.061 nan 8.190 nan 0.000 0.473 121 F N 5.649 125.749 119.950 0.250 0.000 2.581 121 F HA 0.539 5.066 4.527 -0.000 0.000 0.311 121 F C -2.275 173.319 175.800 -0.343 0.000 1.113 121 F CA -2.142 55.875 58.000 0.028 0.000 0.935 121 F CB 2.660 41.698 39.000 0.064 0.000 1.232 121 F HN 0.318 nan 8.300 nan 0.000 0.445 122 P HA 0.201 nan 4.420 nan 0.000 0.274 122 P C -2.775 174.267 177.300 -0.430 0.000 1.256 122 P CA -1.531 60.961 63.100 -1.015 0.000 0.795 122 P CB 0.337 31.717 31.700 -0.534 0.000 1.038 123 P HA 0.256 nan 4.420 nan 0.000 0.277 123 P C -0.462 176.823 177.300 -0.025 0.000 1.240 123 P CA 0.015 63.100 63.100 -0.026 0.000 0.798 123 P CB 0.729 32.352 31.700 -0.127 0.000 0.979 124 E N 0.316 120.547 120.200 0.052 0.000 2.266 124 E HA 0.418 4.768 4.350 -0.000 0.000 0.277 124 E C -0.708 175.920 176.600 0.047 0.000 1.018 124 E CA -0.837 55.581 56.400 0.030 0.000 0.840 124 E CB 1.185 30.906 29.700 0.035 0.000 1.082 124 E HN 0.152 nan 8.360 nan 0.000 0.395 125 V N 1.706 121.629 119.914 0.015 0.000 2.588 125 V HA 0.757 4.876 4.120 -0.000 0.000 0.304 125 V C -0.585 175.514 176.094 0.008 0.000 1.042 125 V CA -0.728 61.578 62.300 0.010 0.000 0.877 125 V CB 1.608 33.404 31.823 -0.044 0.000 0.996 125 V HN 0.766 nan 8.190 nan 0.000 0.425 126 A N 3.915 126.760 122.820 0.042 0.000 2.449 126 A HA 0.915 5.235 4.320 -0.000 0.000 0.302 126 A C -1.202 176.378 177.584 -0.007 0.000 1.048 126 A CA -0.586 51.429 52.037 -0.036 0.000 0.708 126 A CB 2.048 21.004 19.000 -0.073 0.000 1.274 126 A HN 0.632 nan 8.150 nan 0.000 0.410 127 V N 1.631 121.477 119.914 -0.114 0.000 2.513 127 V HA 0.569 4.689 4.120 -0.000 0.000 0.299 127 V C -1.079 174.899 176.094 -0.194 0.000 1.035 127 V CA -0.243 62.080 62.300 0.038 0.000 0.889 127 V CB 1.306 33.214 31.823 0.142 0.000 0.988 127 V HN 0.717 nan 8.190 nan 0.000 0.440 128 F N 1.910 121.921 119.950 0.102 0.000 2.482 128 F HA 0.466 4.993 4.527 -0.000 0.000 0.331 128 F C 0.692 176.476 175.800 -0.027 0.000 1.115 128 F CA -0.603 57.425 58.000 0.046 0.000 0.955 128 F CB 1.421 40.440 39.000 0.031 0.000 1.136 128 F HN 0.460 nan 8.300 nan 0.000 0.452 129 E N 3.701 123.928 120.200 0.046 0.000 2.390 129 E HA 0.191 4.541 4.350 -0.000 0.000 0.261 129 E C -2.234 174.187 176.600 -0.298 0.000 1.076 129 E CA -1.750 54.546 56.400 -0.175 0.000 0.905 129 E CB 0.317 30.023 29.700 0.011 0.000 0.984 129 E HN 0.247 nan 8.360 nan 0.000 0.427 130 P HA -0.065 nan 4.420 nan 0.000 0.266 130 P C -0.614 176.511 177.300 -0.291 0.000 1.195 130 P CA 0.095 62.869 63.100 -0.544 0.000 0.768 130 P CB 0.613 31.773 31.700 -0.900 0.000 0.838 131 S N 1.552 117.153 115.700 -0.164 0.000 2.516 131 S HA -0.005 4.465 4.470 -0.000 0.000 0.282 131 S C 1.416 175.986 174.600 -0.050 0.000 1.286 131 S CA -0.262 57.894 58.200 -0.073 0.000 1.066 131 S CB 0.171 63.342 63.200 -0.049 0.000 0.884 131 S HN 0.420 nan 8.310 nan 0.000 0.491 132 E N 5.020 125.221 120.200 0.003 0.000 2.160 132 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 132 E C 1.924 178.544 176.600 0.033 0.000 0.991 132 E CA 1.819 58.243 56.400 0.040 0.000 0.810 132 E CB -0.520 29.220 29.700 0.067 0.000 0.742 132 E HN 0.782 nan 8.360 nan 0.000 0.466 133 A N 0.692 123.524 122.820 0.019 0.000 1.902 133 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 133 A C 2.225 179.835 177.584 0.043 0.000 1.181 133 A CA 1.739 53.789 52.037 0.021 0.000 0.623 133 A CB -0.647 18.349 19.000 -0.006 0.000 0.818 133 A HN 0.444 nan 8.150 nan 0.000 0.443 134 E N -0.204 120.009 120.200 0.023 0.000 2.051 134 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 134 E C 1.900 178.528 176.600 0.047 0.000 0.991 134 E CA 1.253 57.677 56.400 0.040 0.000 0.799 134 E CB -0.228 29.461 29.700 -0.017 0.000 0.748 134 E HN 0.639 nan 8.360 nan 0.000 0.449 135 I N 0.735 121.318 120.570 0.021 0.000 2.151 135 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 135 I C 2.767 178.920 176.117 0.059 0.000 1.080 135 I CA 1.504 62.828 61.300 0.041 0.000 1.339 135 I CB -0.354 37.686 38.000 0.066 0.000 1.039 135 I HN 0.141 nan 8.210 nan 0.000 0.409 136 S N -0.507 115.235 115.700 0.071 0.000 2.382 136 S HA -0.288 4.182 4.470 -0.000 0.000 0.228 136 S C 2.165 176.825 174.600 0.101 0.000 1.027 136 S CA 1.684 59.931 58.200 0.077 0.000 0.991 136 S CB -0.346 62.898 63.200 0.073 0.000 0.823 136 S HN 0.585 nan 8.310 nan 0.000 0.469 137 H N 0.392 119.465 119.070 0.005 0.000 2.448 137 H HA 0.126 4.682 4.556 -0.000 0.000 0.292 137 H C 1.966 177.294 175.328 -0.001 0.000 1.035 137 H CA 2.056 58.104 56.048 0.000 0.000 1.349 137 H CB -0.032 29.726 29.762 -0.006 0.000 1.425 137 H HN 0.564 nan 8.280 nan 0.000 0.539 138 T N -3.763 110.759 114.554 -0.053 0.000 3.016 138 T HA 0.096 4.446 4.350 -0.000 0.000 0.271 138 T C 0.370 175.040 174.700 -0.051 0.000 0.968 138 T CA 0.012 62.043 62.100 -0.115 0.000 0.891 138 T CB 0.331 69.158 68.868 -0.069 0.000 1.149 138 T HN 0.190 nan 8.240 nan 0.000 0.524 139 Q N 0.353 120.147 119.800 -0.010 0.000 2.468 139 Q HA -0.158 4.182 4.340 -0.000 0.000 0.256 139 Q C -0.514 175.497 176.000 0.019 0.000 0.984 139 Q CA 1.285 57.097 55.803 0.015 0.000 1.110 139 Q CB -2.005 26.740 28.738 0.011 0.000 1.527 139 Q HN 0.718 nan 8.270 nan 0.000 0.535 140 K N -0.734 119.666 120.400 0.001 0.000 2.400 140 K HA 0.837 5.157 4.320 -0.000 0.000 0.246 140 K C -0.820 175.756 176.600 -0.040 0.000 0.995 140 K CA -0.171 56.109 56.287 -0.011 0.000 0.840 140 K CB 2.122 34.602 32.500 -0.034 0.000 1.293 140 K HN 0.085 nan 8.250 nan 0.000 0.445 141 A N 1.256 124.029 122.820 -0.079 0.000 2.411 141 A HA 0.456 4.776 4.320 -0.000 0.000 0.285 141 A C -1.059 176.370 177.584 -0.258 0.000 1.129 141 A CA -0.608 51.315 52.037 -0.191 0.000 0.736 141 A CB 1.050 19.932 19.000 -0.196 0.000 1.186 141 A HN 0.508 nan 8.150 nan 0.000 0.445 142 T N 3.519 117.915 114.554 -0.264 0.000 2.758 142 T HA 0.536 4.885 4.350 -0.000 0.000 0.285 142 T C -0.175 174.349 174.700 -0.293 0.000 0.981 142 T CA -0.099 61.849 62.100 -0.254 0.000 0.965 142 T CB 0.460 69.231 68.868 -0.161 0.000 0.927 142 T HN 0.415 nan 8.240 nan 0.000 0.448 143 L N 3.323 124.344 121.223 -0.336 0.000 2.379 143 L HA 0.663 5.002 4.340 -0.000 0.000 0.269 143 L C -0.117 176.760 176.870 0.011 0.000 1.084 143 L CA -0.528 54.187 54.840 -0.209 0.000 0.802 143 L CB 1.225 43.134 42.059 -0.250 0.000 1.175 143 L HN 0.343 nan 8.230 nan 0.000 0.448 144 V N 0.680 120.732 119.914 0.230 0.000 2.735 144 V HA 0.414 4.534 4.120 -0.000 0.000 0.310 144 V C -0.810 175.596 176.094 0.519 0.000 1.061 144 V CA -0.745 61.751 62.300 0.327 0.000 0.913 144 V CB 2.020 33.926 31.823 0.138 0.000 1.005 144 V HN 0.895 nan 8.190 nan 0.000 0.428 145 c N 6.533 125.425 118.600 0.487 0.000 2.382 145 c HA 0.758 5.328 4.570 -0.000 0.000 0.327 145 c C -0.575 173.649 174.090 0.224 0.000 1.250 145 c CA -0.533 55.950 56.329 0.258 0.000 1.707 145 c CB -0.217 42.197 42.510 -0.160 0.000 2.272 145 c HN 0.841 nan 8.230 nan 0.000 0.506 146 L N 5.894 127.272 121.223 0.258 0.000 2.325 146 L HA 0.659 4.999 4.340 -0.000 0.000 0.281 146 L C 0.265 177.240 176.870 0.176 0.000 1.004 146 L CA -0.312 54.654 54.840 0.209 0.000 0.823 146 L CB 1.404 43.606 42.059 0.238 0.000 1.236 146 L HN 0.832 nan 8.230 nan 0.000 0.415 147 A N 2.360 125.293 122.820 0.189 0.000 2.271 147 A HA 0.811 5.131 4.320 -0.000 0.000 0.317 147 A C -0.046 177.765 177.584 0.380 0.000 1.245 147 A CA -0.391 51.786 52.037 0.233 0.000 0.857 147 A CB 0.999 20.095 19.000 0.159 0.000 1.175 147 A HN 0.701 nan 8.150 nan 0.000 0.512 148 T N -1.349 113.387 114.554 0.304 0.000 2.906 148 T HA 0.665 5.015 4.350 -0.000 0.000 0.295 148 T C 0.697 175.488 174.700 0.153 0.000 1.075 148 T CA 0.022 62.230 62.100 0.180 0.000 1.005 148 T CB 1.379 70.302 68.868 0.093 0.000 1.136 148 T HN 2.340 nan 8.240 nan 0.000 0.498 149 G N 1.104 109.898 108.800 -0.011 0.000 2.153 149 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.252 149 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.252 149 G C -0.129 174.802 174.900 0.051 0.000 0.994 149 G CA 0.370 45.438 45.100 -0.053 0.000 0.698 149 G HN 1.353 nan 8.290 nan 0.000 0.521 150 F N -1.164 118.851 119.950 0.107 0.000 2.397 150 F HA 0.828 5.355 4.527 -0.000 0.000 0.331 150 F C -0.185 175.855 175.800 0.400 0.000 1.090 150 F CA -2.349 55.735 58.000 0.140 0.000 1.065 150 F CB 1.135 40.147 39.000 0.020 0.000 1.184 150 F HN 0.155 nan 8.300 nan 0.000 0.499 151 Y N 4.069 124.653 120.300 0.472 0.000 2.399 151 Y HA 0.470 5.019 4.550 -0.000 0.000 0.327 151 Y C -2.906 173.270 175.900 0.461 0.000 1.111 151 Y CA -2.420 55.946 58.100 0.443 0.000 1.047 151 Y CB 2.357 41.052 38.460 0.391 0.000 1.259 151 Y HN 0.531 nan 8.280 nan 0.000 0.434 152 P HA 0.088 nan 4.420 nan 0.000 0.279 152 P C -0.530 176.587 177.300 -0.305 0.000 1.282 152 P CA -0.043 62.554 63.100 -0.838 0.000 0.788 152 P CB 0.887 31.890 31.700 -1.162 0.000 1.139 153 D N -1.423 118.615 120.400 -0.604 0.000 2.841 153 D HA -0.051 4.589 4.640 -0.000 0.000 0.244 153 D C -0.357 176.035 176.300 0.152 0.000 1.228 153 D CA 0.118 53.928 54.000 -0.317 0.000 0.872 153 D CB -1.621 38.529 40.800 -1.083 0.000 1.082 153 D HN 0.476 nan 8.370 nan 0.000 0.457 154 H N -0.060 119.038 119.070 0.046 0.000 2.680 154 H HA 0.405 4.960 4.556 -0.000 0.000 0.260 154 H C -0.131 175.095 175.328 -0.169 0.000 1.328 154 H CA -1.038 54.960 56.048 -0.084 0.000 1.269 154 H CB 0.873 30.542 29.762 -0.155 0.000 1.446 154 H HN 0.108 nan 8.280 nan 0.000 0.527 155 V N 0.073 119.978 119.914 -0.015 0.000 3.049 155 V HA 0.531 4.651 4.120 -0.000 0.000 0.309 155 V C -0.675 175.416 176.094 -0.004 0.000 1.148 155 V CA -1.095 61.140 62.300 -0.107 0.000 0.990 155 V CB 2.867 34.455 31.823 -0.392 0.000 1.039 155 V HN 0.556 nan 8.190 nan 0.000 0.430 156 E N 2.326 122.532 120.200 0.009 0.000 2.241 156 E HA 0.606 4.956 4.350 -0.000 0.000 0.263 156 E C -1.399 175.218 176.600 0.027 0.000 0.882 156 E CA -0.534 55.912 56.400 0.077 0.000 0.769 156 E CB 2.831 32.630 29.700 0.164 0.000 1.185 156 E HN 0.811 nan 8.360 nan 0.000 0.415 157 L N 2.627 123.871 121.223 0.035 0.000 2.317 157 L HA 0.621 4.961 4.340 -0.000 0.000 0.281 157 L C -0.869 176.020 176.870 0.031 0.000 1.024 157 L CA -0.149 54.686 54.840 -0.008 0.000 0.810 157 L CB 1.043 43.084 42.059 -0.030 0.000 1.240 157 L HN 0.675 nan 8.230 nan 0.000 0.427 158 S N 1.842 117.550 115.700 0.014 0.000 2.588 158 S HA 0.636 5.106 4.470 -0.000 0.000 0.275 158 S C -1.643 172.957 174.600 -0.001 0.000 1.130 158 S CA -0.817 57.414 58.200 0.051 0.000 0.855 158 S CB 1.125 64.411 63.200 0.144 0.000 1.116 158 S HN 0.599 nan 8.310 nan 0.000 0.472 159 W N 0.216 121.476 121.300 -0.067 0.000 2.573 159 W HA 0.686 5.346 4.660 -0.000 0.000 0.326 159 W C -1.590 174.800 176.519 -0.215 0.000 1.049 159 W CA -0.203 57.148 57.345 0.011 0.000 1.220 159 W CB 1.407 30.854 29.460 -0.023 0.000 1.373 159 W HN 0.673 nan 8.180 nan 0.000 0.507 160 W N 3.111 124.525 121.300 0.189 0.000 2.554 160 W HA 0.605 5.264 4.660 -0.000 0.000 0.324 160 W C -1.203 175.309 176.519 -0.012 0.000 1.018 160 W CA -0.942 56.428 57.345 0.042 0.000 1.243 160 W CB 1.176 30.632 29.460 -0.006 0.000 1.345 160 W HN -0.158 nan 8.180 nan 0.000 0.441 161 V N 4.783 124.718 119.914 0.035 0.000 2.384 161 V HA 0.241 4.361 4.120 -0.000 0.000 0.287 161 V C 0.034 175.967 176.094 -0.268 0.000 1.020 161 V CA -1.148 61.054 62.300 -0.164 0.000 0.850 161 V CB 1.339 33.113 31.823 -0.082 0.000 0.987 161 V HN 0.676 nan 8.190 nan 0.000 0.436 162 N N 4.111 122.419 118.700 -0.653 0.000 2.716 162 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 162 N C 1.139 176.528 175.510 -0.201 0.000 1.033 162 N CA 1.501 54.189 53.050 -0.603 0.000 0.727 162 N CB -1.123 37.211 38.487 -0.255 0.000 0.950 162 N HN 1.537 nan 8.380 nan 0.000 0.541 163 G N -1.316 107.423 108.800 -0.101 0.000 2.159 163 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.256 163 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.256 163 G C -0.059 175.017 174.900 0.293 0.000 0.977 163 G CA 0.760 45.949 45.100 0.149 0.000 0.652 163 G HN 0.703 nan 8.290 nan 0.000 0.531 164 K N 0.579 121.101 120.400 0.205 0.000 2.397 164 K HA 0.495 4.815 4.320 -0.000 0.000 0.253 164 K C -0.074 176.410 176.600 -0.192 0.000 0.932 164 K CA -0.764 55.577 56.287 0.090 0.000 0.795 164 K CB 1.335 33.835 32.500 -0.000 0.000 1.159 164 K HN 0.201 nan 8.250 nan 0.000 0.424 165 E N 2.831 122.595 120.200 -0.728 0.000 2.384 165 E HA 0.114 4.464 4.350 -0.000 0.000 0.266 165 E C -0.617 175.611 176.600 -0.619 0.000 1.012 165 E CA -0.458 55.225 56.400 -1.195 0.000 0.901 165 E CB 0.791 29.602 29.700 -1.482 0.000 0.967 165 E HN 0.398 nan 8.360 nan 0.000 0.435 166 V N 2.041 121.601 119.914 -0.590 0.000 3.074 166 V HA 0.446 4.566 4.120 -0.000 0.000 0.314 166 V C -0.027 175.671 176.094 -0.660 0.000 1.117 166 V CA -0.444 61.602 62.300 -0.423 0.000 1.014 166 V CB 1.909 33.597 31.823 -0.225 0.000 1.057 166 V HN 0.878 nan 8.190 nan 0.000 0.438 167 H N 0.075 119.087 119.070 -0.096 0.000 3.207 167 H HA 0.283 4.839 4.556 -0.000 0.000 0.237 167 H C 1.176 176.461 175.328 -0.072 0.000 0.959 167 H CA 0.555 56.566 56.048 -0.062 0.000 1.091 167 H CB 0.805 30.535 29.762 -0.054 0.000 1.447 167 H HN 0.680 nan 8.280 nan 0.000 0.477 168 S N 0.427 116.134 115.700 0.012 0.000 2.525 168 S HA 0.278 4.748 4.470 -0.000 0.000 0.285 168 S C 1.407 175.946 174.600 -0.101 0.000 1.283 168 S CA 1.041 59.216 58.200 -0.042 0.000 1.072 168 S CB -0.031 63.132 63.200 -0.061 0.000 0.867 168 S HN 0.803 nan 8.310 nan 0.000 0.492 169 G N 3.000 111.743 108.800 -0.096 0.000 2.179 169 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.260 169 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.260 169 G C 0.064 174.857 174.900 -0.177 0.000 0.977 169 G CA 0.154 45.171 45.100 -0.139 0.000 0.641 169 G HN 0.957 nan 8.290 nan 0.000 0.533 170 V N 0.605 120.441 119.914 -0.131 0.000 2.509 170 V HA 0.744 4.864 4.120 -0.000 0.000 0.284 170 V C 0.434 176.525 176.094 -0.006 0.000 1.047 170 V CA 0.317 62.552 62.300 -0.109 0.000 0.952 170 V CB 1.782 33.607 31.823 0.004 0.000 0.988 170 V HN 0.530 nan 8.190 nan 0.000 0.469 171 S N 2.990 118.706 115.700 0.027 0.000 2.776 171 S HA 0.539 5.009 4.470 -0.000 0.000 0.284 171 S C -0.448 174.225 174.600 0.121 0.000 1.160 171 S CA -0.393 57.846 58.200 0.064 0.000 1.051 171 S CB 1.192 64.409 63.200 0.028 0.000 1.037 171 S HN 0.809 nan 8.310 nan 0.000 0.485 172 T N 3.778 118.416 114.554 0.141 0.000 2.859 172 T HA 0.374 4.724 4.350 -0.000 0.000 0.281 172 T C -0.741 174.035 174.700 0.127 0.000 1.005 172 T CA -0.632 61.568 62.100 0.166 0.000 1.025 172 T CB 0.903 69.880 68.868 0.181 0.000 0.977 172 T HN 0.550 nan 8.240 nan 0.000 0.458 173 D N 3.500 123.977 120.400 0.128 0.000 2.506 173 D HA 0.062 4.701 4.640 -0.000 0.000 0.234 173 D C -1.212 175.155 176.300 0.112 0.000 1.143 173 D CA -1.393 52.674 54.000 0.111 0.000 0.871 173 D CB 0.687 41.560 40.800 0.121 0.000 1.190 173 D HN 0.224 nan 8.370 nan 0.000 0.459 174 P HA -0.139 nan 4.420 nan 0.000 0.216 174 P C -0.000 177.365 177.300 0.108 0.000 1.153 174 P CA 1.401 64.555 63.100 0.090 0.000 0.858 174 P CB 0.214 31.957 31.700 0.072 0.000 0.789 175 Q N -3.202 116.673 119.800 0.125 0.000 2.522 175 Q HA 0.508 4.848 4.340 -0.000 0.000 0.285 175 Q C -3.297 172.818 176.000 0.193 0.000 0.982 175 Q CA -2.378 53.516 55.803 0.151 0.000 0.805 175 Q CB 1.067 29.887 28.738 0.137 0.000 1.457 175 Q HN -0.245 nan 8.270 nan 0.000 0.394 176 P HA 0.141 nan 4.420 nan 0.000 0.269 176 P C -1.022 176.495 177.300 0.362 0.000 1.209 176 P CA 0.095 63.394 63.100 0.332 0.000 0.776 176 P CB 0.449 32.378 31.700 0.382 0.000 0.876 177 L N 2.331 123.735 121.223 0.301 0.000 2.346 177 L HA 0.398 4.738 4.340 -0.000 0.000 0.276 177 L C 0.518 177.386 176.870 -0.003 0.000 1.006 177 L CA -1.061 53.885 54.840 0.176 0.000 0.817 177 L CB 1.677 43.787 42.059 0.086 0.000 1.272 177 L HN 0.231 nan 8.230 nan 0.000 0.421 178 K N 2.072 122.345 120.400 -0.212 0.000 2.451 178 K HA 0.005 4.325 4.320 -0.000 0.000 0.280 178 K C 0.613 177.054 176.600 -0.266 0.000 1.020 178 K CA 0.024 56.012 56.287 -0.499 0.000 1.008 178 K CB 0.907 33.164 32.500 -0.405 0.000 0.917 178 K HN 0.569 nan 8.250 nan 0.000 0.478 179 E N 2.124 122.156 120.200 -0.280 0.000 2.204 179 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 179 E C -0.101 176.414 176.600 -0.142 0.000 0.989 179 E CA 1.026 57.323 56.400 -0.172 0.000 0.824 179 E CB 0.178 29.780 29.700 -0.164 0.000 0.756 179 E HN 0.474 nan 8.360 nan 0.000 0.477 180 Q N -0.414 119.287 119.800 -0.165 0.000 3.244 180 Q HA 0.146 4.486 4.340 -0.000 0.000 0.249 180 Q C -2.280 173.653 176.000 -0.112 0.000 0.951 180 Q CA -1.470 54.263 55.803 -0.118 0.000 0.740 180 Q CB 1.613 30.288 28.738 -0.106 0.000 1.334 180 Q HN -0.043 nan 8.270 nan 0.000 0.448 181 P HA -0.265 nan 4.420 nan 0.000 0.218 181 P C 0.906 178.179 177.300 -0.045 0.000 1.147 181 P CA 1.500 64.558 63.100 -0.069 0.000 0.827 181 P CB 0.316 31.989 31.700 -0.044 0.000 0.778 182 A N -2.410 120.385 122.820 -0.042 0.000 2.208 182 A HA 0.063 4.382 4.320 -0.000 0.000 0.209 182 A C 0.630 178.199 177.584 -0.025 0.000 1.161 182 A CA 0.643 52.664 52.037 -0.027 0.000 0.782 182 A CB -0.510 18.475 19.000 -0.025 0.000 0.816 182 A HN 0.067 nan 8.150 nan 0.000 0.477 183 L N 1.150 122.349 121.223 -0.039 0.000 2.313 183 L HA 0.266 4.606 4.340 -0.000 0.000 0.283 183 L C 1.305 178.164 176.870 -0.018 0.000 1.013 183 L CA -0.437 54.382 54.840 -0.035 0.000 0.816 183 L CB 1.254 43.279 42.059 -0.057 0.000 1.236 183 L HN 0.472 nan 8.230 nan 0.000 0.419 184 N N 0.986 119.692 118.700 0.009 0.000 2.244 184 N HA -0.153 4.587 4.740 -0.000 0.000 0.183 184 N C -0.142 175.416 175.510 0.080 0.000 1.016 184 N CA 0.961 54.045 53.050 0.056 0.000 0.866 184 N CB 0.235 38.763 38.487 0.068 0.000 0.980 184 N HN 0.532 nan 8.380 nan 0.000 0.430 185 D N 1.041 121.434 120.400 -0.013 0.000 2.325 185 D HA 0.021 4.661 4.640 -0.000 0.000 0.234 185 D C 0.087 176.279 176.300 -0.180 0.000 1.122 185 D CA 0.074 53.977 54.000 -0.162 0.000 0.850 185 D CB 0.055 40.724 40.800 -0.218 0.000 0.921 185 D HN 0.197 nan 8.370 nan 0.000 0.513 186 S N 0.623 116.273 115.700 -0.082 0.000 2.558 186 S HA 0.047 4.517 4.470 -0.000 0.000 0.288 186 S C 0.729 175.261 174.600 -0.115 0.000 1.318 186 S CA -0.290 57.821 58.200 -0.149 0.000 1.056 186 S CB 0.893 63.956 63.200 -0.228 0.000 0.853 186 S HN 0.073 nan 8.310 nan 0.000 0.505 187 R N 1.870 122.295 120.500 -0.124 0.000 2.580 187 R HA 0.378 4.718 4.340 -0.000 0.000 0.267 187 R C -0.876 175.243 176.300 -0.302 0.000 1.125 187 R CA -0.269 55.815 56.100 -0.027 0.000 1.188 187 R CB 0.393 30.650 30.300 -0.071 0.000 1.155 187 R HN 0.678 nan 8.270 nan 0.000 0.586 188 Y N -1.146 118.907 120.300 -0.412 0.000 2.562 188 Y HA 0.329 4.879 4.550 -0.000 0.000 0.343 188 Y C 0.073 175.505 175.900 -0.781 0.000 1.025 188 Y CA -0.553 57.186 58.100 -0.602 0.000 1.082 188 Y CB 2.578 40.557 38.460 -0.803 0.000 1.264 188 Y HN 0.466 nan 8.280 nan 0.000 0.478 189 S N 1.481 117.047 115.700 -0.224 0.000 2.634 189 S HA 0.782 5.252 4.470 -0.000 0.000 0.296 189 S C -1.952 172.777 174.600 0.215 0.000 1.104 189 S CA -0.676 57.519 58.200 -0.009 0.000 0.920 189 S CB 2.215 65.430 63.200 0.025 0.000 1.111 189 S HN 0.461 nan 8.310 nan 0.000 0.493 190 L N 1.776 123.198 121.223 0.331 0.000 2.513 190 L HA 0.726 5.065 4.340 -0.000 0.000 0.261 190 L C -0.740 176.253 176.870 0.206 0.000 0.945 190 L CA -0.018 54.999 54.840 0.294 0.000 0.848 190 L CB 2.031 44.316 42.059 0.376 0.000 1.334 190 L HN 0.816 nan 8.230 nan 0.000 0.407 191 S N 2.344 118.139 115.700 0.160 0.000 2.638 191 S HA 0.962 5.432 4.470 -0.000 0.000 0.302 191 S C -0.708 173.994 174.600 0.169 0.000 1.096 191 S CA -0.382 57.905 58.200 0.145 0.000 0.953 191 S CB 1.878 65.139 63.200 0.102 0.000 1.107 191 S HN 0.933 nan 8.310 nan 0.000 0.503 192 S N -0.131 115.704 115.700 0.225 0.000 2.550 192 S HA 0.682 5.152 4.470 -0.000 0.000 0.270 192 S C -1.597 173.247 174.600 0.406 0.000 1.145 192 S CA -0.838 57.557 58.200 0.325 0.000 0.852 192 S CB 1.350 64.816 63.200 0.442 0.000 1.119 192 S HN 0.826 nan 8.310 nan 0.000 0.465 193 R N 1.192 121.857 120.500 0.275 0.000 2.670 193 R HA 0.733 5.072 4.340 -0.000 0.000 0.289 193 R C -1.504 174.668 176.300 -0.214 0.000 0.965 193 R CA -0.719 55.429 56.100 0.080 0.000 0.899 193 R CB 1.813 32.113 30.300 -0.001 0.000 1.173 193 R HN 0.464 nan 8.270 nan 0.000 0.456 194 L N 1.799 122.653 121.223 -0.614 0.000 2.376 194 L HA 0.521 4.861 4.340 -0.000 0.000 0.275 194 L C -1.053 175.512 176.870 -0.509 0.000 0.987 194 L CA -0.328 54.001 54.840 -0.851 0.000 0.828 194 L CB 1.513 42.529 42.059 -1.739 0.000 1.249 194 L HN 0.521 nan 8.230 nan 0.000 0.409 195 R N 4.688 124.986 120.500 -0.336 0.000 2.393 195 R HA 0.803 5.143 4.340 -0.000 0.000 0.310 195 R C -1.241 174.944 176.300 -0.192 0.000 0.968 195 R CA -0.411 55.549 56.100 -0.234 0.000 0.867 195 R CB 1.554 31.757 30.300 -0.161 0.000 1.124 195 R HN 0.676 nan 8.270 nan 0.000 0.450 196 V N 0.241 120.072 119.914 -0.139 0.000 3.155 196 V HA 0.616 4.736 4.120 -0.000 0.000 0.313 196 V C -0.009 176.092 176.094 0.013 0.000 1.162 196 V CA -0.978 61.284 62.300 -0.064 0.000 1.048 196 V CB 1.656 33.519 31.823 0.067 0.000 1.092 196 V HN 0.879 nan 8.190 nan 0.000 0.447 197 S N 0.936 116.678 115.700 0.068 0.000 2.593 197 S HA 0.560 5.030 4.470 -0.000 0.000 0.269 197 S C 1.380 176.095 174.600 0.191 0.000 1.334 197 S CA 0.106 58.369 58.200 0.105 0.000 1.015 197 S CB 1.088 64.354 63.200 0.111 0.000 0.912 197 S HN 1.983 nan 8.310 nan 0.000 0.541 198 A N 2.154 125.063 122.820 0.149 0.000 1.892 198 A HA -0.118 4.201 4.320 -0.000 0.000 0.218 198 A C 2.473 180.200 177.584 0.239 0.000 1.188 198 A CA 2.404 54.558 52.037 0.196 0.000 0.631 198 A CB -2.164 16.915 19.000 0.131 0.000 0.822 198 A HN 1.264 nan 8.150 nan 0.000 0.447 199 T N -3.668 111.000 114.554 0.189 0.000 2.881 199 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 199 T C 1.648 176.463 174.700 0.192 0.000 1.068 199 T CA 1.471 63.666 62.100 0.159 0.000 1.131 199 T CB -0.452 68.489 68.868 0.122 0.000 0.871 199 T HN 0.321 nan 8.240 nan 0.000 0.479 200 F N 0.532 120.570 119.950 0.146 0.000 2.149 200 F HA 0.160 4.687 4.527 -0.000 0.000 0.294 200 F C 2.320 178.301 175.800 0.301 0.000 1.095 200 F CA 0.708 58.823 58.000 0.192 0.000 1.276 200 F CB -0.308 38.813 39.000 0.202 0.000 1.023 200 F HN 0.247 nan 8.300 nan 0.000 0.480 201 W N 1.401 122.883 121.300 0.304 0.000 2.363 201 W HA -0.214 4.446 4.660 -0.000 0.000 0.296 201 W C 1.359 177.947 176.519 0.115 0.000 1.212 201 W CA 1.480 58.918 57.345 0.155 0.000 1.260 201 W CB -0.451 29.001 29.460 -0.014 0.000 1.131 201 W HN 0.154 nan 8.180 nan 0.000 0.530 202 Q N 0.363 120.132 119.800 -0.052 0.000 2.482 202 Q HA -0.091 4.249 4.340 -0.000 0.000 0.209 202 Q C 0.178 176.076 176.000 -0.170 0.000 0.961 202 Q CA 0.209 55.916 55.803 -0.159 0.000 0.945 202 Q CB -0.319 28.428 28.738 0.014 0.000 1.012 202 Q HN -0.006 nan 8.270 nan 0.000 0.515 203 N N 1.165 119.751 118.700 -0.189 0.000 2.439 203 N HA 0.083 4.823 4.740 -0.000 0.000 0.249 203 N C -1.995 173.415 175.510 -0.166 0.000 1.003 203 N CA -2.276 50.670 53.050 -0.173 0.000 0.942 203 N CB 1.218 39.567 38.487 -0.230 0.000 1.115 203 N HN -0.115 nan 8.380 nan 0.000 0.505 204 P HA -0.069 nan 4.420 nan 0.000 0.228 204 P C 0.661 178.040 177.300 0.131 0.000 1.151 204 P CA 0.670 63.758 63.100 -0.020 0.000 0.770 204 P CB 0.480 32.158 31.700 -0.038 0.000 0.786 205 R N -0.742 119.796 120.500 0.063 0.000 2.236 205 R HA 0.089 4.429 4.340 -0.000 0.000 0.208 205 R C 0.567 176.955 176.300 0.146 0.000 1.036 205 R CA 0.336 56.525 56.100 0.149 0.000 1.001 205 R CB -0.725 29.599 30.300 0.040 0.000 0.896 205 R HN 0.293 nan 8.270 nan 0.000 0.464 206 N N 2.409 121.059 118.700 -0.084 0.000 2.514 206 N HA 0.030 4.770 4.740 -0.000 0.000 0.277 206 N C -0.180 175.054 175.510 -0.461 0.000 1.126 206 N CA 0.165 52.987 53.050 -0.380 0.000 0.978 206 N CB 0.791 38.866 38.487 -0.687 0.000 1.106 206 N HN 0.269 nan 8.380 nan 0.000 0.461 207 H N -0.521 117.964 119.070 -0.975 0.000 2.851 207 H HA 0.514 5.070 4.556 -0.000 0.000 0.372 207 H C -1.435 173.369 175.328 -0.874 0.000 1.158 207 H CA -0.785 54.600 56.048 -1.105 0.000 1.159 207 H CB 0.662 29.218 29.762 -2.011 0.000 1.757 207 H HN 0.281 nan 8.280 nan 0.000 0.546 208 F N 1.487 121.404 119.950 -0.055 0.000 2.539 208 F HA 0.430 4.957 4.527 -0.000 0.000 0.328 208 F C 0.364 176.301 175.800 0.228 0.000 1.148 208 F CA -0.717 57.386 58.000 0.172 0.000 0.940 208 F CB 2.177 41.373 39.000 0.327 0.000 1.194 208 F HN 0.426 nan 8.300 nan 0.000 0.438 209 R N 2.665 123.384 120.500 0.365 0.000 2.437 209 R HA 0.631 4.971 4.340 -0.000 0.000 0.310 209 R C -1.419 174.973 176.300 0.153 0.000 0.955 209 R CA -0.484 55.752 56.100 0.228 0.000 0.851 209 R CB 1.443 31.823 30.300 0.133 0.000 1.161 209 R HN 0.858 nan 8.270 nan 0.000 0.446 210 c N 4.718 123.226 118.600 -0.153 0.000 2.325 210 c HA 0.330 4.900 4.570 -0.000 0.000 0.347 210 c C -0.181 173.755 174.090 -0.258 0.000 1.263 210 c CA -0.223 55.767 56.329 -0.565 0.000 1.806 210 c CB 0.516 42.521 42.510 -0.841 0.000 2.405 210 c HN 0.889 nan 8.230 nan 0.000 0.537 211 Q N 4.656 124.362 119.800 -0.157 0.000 2.322 211 Q HA 0.655 4.994 4.340 -0.000 0.000 0.265 211 Q C -1.537 174.403 176.000 -0.101 0.000 0.985 211 Q CA -0.466 55.278 55.803 -0.099 0.000 0.849 211 Q CB 1.580 30.298 28.738 -0.033 0.000 1.274 211 Q HN 0.702 nan 8.270 nan 0.000 0.449 212 V N 4.192 124.030 119.914 -0.126 0.000 2.378 212 V HA 0.211 4.331 4.120 -0.000 0.000 0.288 212 V C -0.515 175.494 176.094 -0.142 0.000 1.016 212 V CA -0.763 61.455 62.300 -0.137 0.000 0.840 212 V CB 1.376 33.091 31.823 -0.181 0.000 0.994 212 V HN 0.777 nan 8.190 nan 0.000 0.431 213 Q N 4.225 123.938 119.800 -0.144 0.000 2.314 213 Q HA 0.418 4.758 4.340 -0.000 0.000 0.257 213 Q C -1.210 174.586 176.000 -0.340 0.000 0.975 213 Q CA -0.057 55.596 55.803 -0.251 0.000 0.933 213 Q CB 0.973 29.565 28.738 -0.244 0.000 1.195 213 Q HN 0.599 nan 8.270 nan 0.000 0.426 214 F N 4.701 124.345 119.950 -0.510 0.000 2.421 214 F HA 0.467 4.994 4.527 -0.000 0.000 0.337 214 F C -1.554 173.882 175.800 -0.607 0.000 1.105 214 F CA -0.888 56.838 58.000 -0.458 0.000 1.049 214 F CB 0.784 39.612 39.000 -0.285 0.000 1.139 214 F HN 0.541 nan 8.300 nan 0.000 0.479 215 Y N 4.907 124.590 120.300 -1.029 0.000 2.342 215 Y HA 0.601 5.151 4.550 -0.000 0.000 0.338 215 Y C 0.584 175.819 175.900 -1.108 0.000 0.965 215 Y CA -0.206 57.402 58.100 -0.820 0.000 1.159 215 Y CB 1.318 39.411 38.460 -0.612 0.000 1.157 215 Y HN 0.779 nan 8.280 nan 0.000 0.486 216 G N 2.141 110.542 108.800 -0.664 0.000 3.291 216 G HA2 0.498 4.458 3.960 -0.000 0.000 0.173 216 G HA3 0.498 4.458 3.960 -0.000 0.000 0.173 216 G C -0.844 173.974 174.900 -0.137 0.000 1.099 216 G CA -0.979 43.852 45.100 -0.449 0.000 0.794 216 G HN 0.396 nan 8.290 nan 0.000 0.651 217 L N 1.313 122.491 121.223 -0.076 0.000 2.453 217 L HA 0.435 4.775 4.340 -0.000 0.000 0.261 217 L C 1.033 177.872 176.870 -0.052 0.000 1.179 217 L CA -0.371 54.434 54.840 -0.058 0.000 0.813 217 L CB 1.345 43.339 42.059 -0.108 0.000 1.110 217 L HN 0.652 nan 8.230 nan 0.000 0.466 218 S N -0.155 115.531 115.700 -0.024 0.000 2.767 218 S HA 0.288 4.758 4.470 -0.000 0.000 0.300 218 S C 0.583 175.177 174.600 -0.011 0.000 1.123 218 S CA -0.861 57.330 58.200 -0.016 0.000 0.992 218 S CB 1.554 64.753 63.200 -0.002 0.000 1.138 218 S HN 0.633 nan 8.310 nan 0.000 0.550 219 E N 0.823 121.019 120.200 -0.007 0.000 2.150 219 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 219 E C 1.249 177.858 176.600 0.015 0.000 0.985 219 E CA 0.952 57.352 56.400 0.000 0.000 0.814 219 E CB -0.514 29.185 29.700 -0.001 0.000 0.752 219 E HN 0.592 nan 8.360 nan 0.000 0.466 220 N N 1.300 120.009 118.700 0.014 0.000 2.205 220 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 220 N C 0.142 175.673 175.510 0.036 0.000 1.015 220 N CA 0.869 53.931 53.050 0.021 0.000 0.862 220 N CB -0.176 38.319 38.487 0.013 0.000 0.986 220 N HN 0.135 nan 8.380 nan 0.000 0.429 221 D N 1.108 121.534 120.400 0.043 0.000 2.425 221 D HA -0.011 4.629 4.640 -0.000 0.000 0.247 221 D C 0.227 176.597 176.300 0.117 0.000 1.147 221 D CA 0.165 54.211 54.000 0.075 0.000 0.879 221 D CB 0.618 41.464 40.800 0.076 0.000 1.179 221 D HN 0.242 nan 8.370 nan 0.000 0.456 222 E N 1.790 122.069 120.200 0.131 0.000 2.366 222 E HA 0.163 4.513 4.350 -0.000 0.000 0.266 222 E C -0.989 175.781 176.600 0.282 0.000 1.051 222 E CA -0.541 55.949 56.400 0.150 0.000 0.884 222 E CB 1.022 30.772 29.700 0.083 0.000 1.006 222 E HN 0.435 nan 8.360 nan 0.000 0.417 223 W N 5.222 126.519 121.300 -0.005 0.000 2.802 223 W HA 0.147 4.807 4.660 -0.000 0.000 0.331 223 W C -0.569 175.943 176.519 -0.010 0.000 1.021 223 W CA -0.453 56.886 57.345 -0.010 0.000 1.259 223 W CB 1.699 31.153 29.460 -0.009 0.000 1.323 223 W HN 0.755 nan 8.180 nan 0.000 0.432 224 T N -0.467 113.752 114.554 -0.559 0.000 3.010 224 T HA 0.106 4.456 4.350 -0.000 0.000 0.257 224 T C 0.565 174.951 174.700 -0.524 0.000 1.020 224 T CA 0.055 61.909 62.100 -0.409 0.000 0.938 224 T CB 0.440 69.156 68.868 -0.253 0.000 1.049 224 T HN 0.269 nan 8.240 nan 0.000 0.522 225 Q N 2.122 121.329 119.800 -0.989 0.000 2.421 225 Q HA 0.164 4.504 4.340 -0.000 0.000 0.255 225 Q C 0.441 176.318 176.000 -0.205 0.000 1.013 225 Q CA 0.009 55.455 55.803 -0.596 0.000 0.895 225 Q CB 0.729 29.055 28.738 -0.687 0.000 1.271 225 Q HN 0.237 nan 8.270 nan 0.000 0.460 226 D N 1.008 121.366 120.400 -0.070 0.000 2.123 226 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 226 D C 0.765 177.133 176.300 0.114 0.000 0.992 226 D CA 1.170 55.184 54.000 0.023 0.000 0.833 226 D CB 0.087 40.899 40.800 0.019 0.000 0.954 226 D HN 0.511 nan 8.370 nan 0.000 0.455 227 R N 0.542 121.144 120.500 0.170 0.000 2.801 227 R HA 0.455 4.795 4.340 -0.000 0.000 0.273 227 R C 0.117 176.605 176.300 0.314 0.000 1.080 227 R CA -0.491 55.741 56.100 0.220 0.000 1.197 227 R CB 0.392 30.827 30.300 0.226 0.000 1.109 227 R HN -0.100 nan 8.270 nan 0.000 0.535 228 A N 1.489 124.413 122.820 0.173 0.000 2.540 228 A HA 0.042 4.362 4.320 -0.000 0.000 0.239 228 A C 0.005 177.519 177.584 -0.115 0.000 1.061 228 A CA -0.198 51.882 52.037 0.072 0.000 0.758 228 A CB 0.050 19.054 19.000 0.006 0.000 0.991 228 A HN 0.749 nan 8.150 nan 0.000 0.502 229 K N 3.569 123.740 120.400 -0.381 0.000 2.453 229 K HA 0.100 4.420 4.320 -0.000 0.000 0.280 229 K C -2.053 174.164 176.600 -0.637 0.000 1.045 229 K CA -1.001 54.656 56.287 -1.051 0.000 1.059 229 K CB 0.415 32.483 32.500 -0.720 0.000 0.901 229 K HN 0.446 nan 8.250 nan 0.000 0.475 230 P HA 0.007 nan 4.420 nan 0.000 0.225 230 P C -0.207 177.053 177.300 -0.067 0.000 1.813 230 P CA -0.342 62.599 63.100 -0.265 0.000 1.013 230 P CB -0.148 31.424 31.700 -0.214 0.000 1.961 231 V N -0.330 119.521 119.914 -0.105 0.000 3.214 231 V HA 0.369 4.489 4.120 -0.000 0.000 0.306 231 V C 0.614 176.713 176.094 0.007 0.000 1.078 231 V CA -0.360 61.898 62.300 -0.069 0.000 1.077 231 V CB -0.369 31.398 31.823 -0.094 0.000 1.121 231 V HN 0.161 nan 8.190 nan 0.000 0.468 232 T N 4.035 118.543 114.554 -0.076 0.000 2.908 232 T HA 0.378 4.728 4.350 -0.000 0.000 0.301 232 T C -0.027 174.613 174.700 -0.100 0.000 1.019 232 T CA 0.621 62.631 62.100 -0.150 0.000 1.152 232 T CB -0.395 68.374 68.868 -0.166 0.000 0.966 232 T HN 1.092 nan 8.240 nan 0.000 0.540 233 Q N 1.700 121.435 119.800 -0.108 0.000 2.776 233 Q HA 0.584 4.924 4.340 -0.000 0.000 0.289 233 Q C -1.911 174.024 176.000 -0.108 0.000 0.912 233 Q CA -1.001 54.755 55.803 -0.079 0.000 0.789 233 Q CB 0.922 29.644 28.738 -0.026 0.000 1.498 233 Q HN 0.494 nan 8.270 nan 0.000 0.408 234 I N 1.062 121.564 120.570 -0.114 0.000 2.493 234 I HA 0.602 4.772 4.170 -0.000 0.000 0.298 234 I C -1.011 175.040 176.117 -0.110 0.000 0.998 234 I CA -1.064 60.158 61.300 -0.129 0.000 1.137 234 I CB 2.252 40.161 38.000 -0.151 0.000 1.310 234 I HN 0.474 nan 8.210 nan 0.000 0.445 235 V N 4.514 124.360 119.914 -0.114 0.000 2.525 235 V HA 0.489 4.609 4.120 -0.000 0.000 0.299 235 V C -0.435 175.596 176.094 -0.106 0.000 1.034 235 V CA -0.446 61.793 62.300 -0.101 0.000 0.863 235 V CB 1.675 33.438 31.823 -0.100 0.000 0.999 235 V HN 0.747 nan 8.190 nan 0.000 0.423 236 S N 2.408 118.052 115.700 -0.094 0.000 2.648 236 S HA 0.953 5.423 4.470 -0.000 0.000 0.305 236 S C -0.233 174.331 174.600 -0.060 0.000 1.094 236 S CA -0.419 57.724 58.200 -0.094 0.000 0.983 236 S CB 2.093 65.231 63.200 -0.103 0.000 1.101 236 S HN 1.147 nan 8.310 nan 0.000 0.514 237 A N 1.163 123.950 122.820 -0.054 0.000 2.475 237 A HA 0.813 5.133 4.320 -0.000 0.000 0.301 237 A C -1.070 176.534 177.584 0.035 0.000 1.059 237 A CA -0.609 51.421 52.037 -0.011 0.000 0.710 237 A CB 1.533 20.517 19.000 -0.027 0.000 1.288 237 A HN 0.759 nan 8.150 nan 0.000 0.408 238 E N 0.556 120.814 120.200 0.095 0.000 2.292 238 E HA 0.679 5.029 4.350 -0.000 0.000 0.272 238 E C -0.892 175.844 176.600 0.228 0.000 0.881 238 E CA -0.627 55.867 56.400 0.156 0.000 0.754 238 E CB 2.005 31.788 29.700 0.139 0.000 1.201 238 E HN 1.102 nan 8.360 nan 0.000 0.425 239 A N 3.475 126.475 122.820 0.301 0.000 2.374 239 A HA 0.681 5.001 4.320 -0.000 0.000 0.317 239 A C -1.840 175.984 177.584 0.399 0.000 1.094 239 A CA -0.650 51.636 52.037 0.413 0.000 0.765 239 A CB 0.696 19.980 19.000 0.473 0.000 1.268 239 A HN 0.612 nan 8.150 nan 0.000 0.438 240 W N 0.760 122.260 121.300 0.334 0.000 2.570 240 W HA 0.559 5.218 4.660 -0.000 0.000 0.337 240 W C 0.902 177.380 176.519 -0.069 0.000 1.067 240 W CA 0.209 57.676 57.345 0.203 0.000 1.229 240 W CB 1.469 30.964 29.460 0.059 0.000 1.355 240 W HN 1.030 nan 8.180 nan 0.000 0.555 241 G N 1.659 110.454 108.800 -0.007 0.000 2.690 241 G HA2 0.353 4.313 3.960 -0.000 0.000 0.239 241 G HA3 0.353 4.313 3.960 -0.000 0.000 0.239 241 G C -0.935 173.595 174.900 -0.617 0.000 1.233 241 G CA -0.480 44.196 45.100 -0.707 0.000 0.847 241 G HN 0.501 nan 8.290 nan 0.000 0.588 242 R N 0.214 120.184 120.500 -0.885 0.000 2.533 242 R HA 0.389 4.729 4.340 -0.000 0.000 0.288 242 R C 0.247 176.406 176.300 -0.236 0.000 1.039 242 R CA -0.527 55.357 56.100 -0.360 0.000 0.909 242 R CB 1.194 31.415 30.300 -0.133 0.000 1.195 242 R HN 0.621 nan 8.270 nan 0.000 0.438 243 S N 0.000 115.631 115.700 -0.115 0.000 2.498 243 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 243 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 243 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 243 S HN 0.000 nan 8.310 nan 0.000 0.517