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 3gpj_1_L DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX NTILGIAGEG FAVKAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDEKGAV YSFDPVGSYE REQCRAGGAA ASLIMPFLDN DATA SEQUENCE QVNFYLSVEE VIKLVRDSFT SATERHIQVG DGLEILIVTK XDGVRKEFYE DATA SEQUENCE LKRD 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 -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.054 176.000 0.091 0.000 1.003 -9 Q CA 0.000 55.835 55.803 0.054 0.000 1.022 -9 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 -8 F N 3.260 123.191 119.950 -0.031 0.000 2.444 -8 F HA 0.350 4.877 4.527 0.000 0.000 0.360 -8 F C 0.060 175.832 175.800 -0.048 0.000 1.106 -8 F CA -0.084 57.895 58.000 -0.035 0.000 1.170 -8 F CB 0.291 39.270 39.000 -0.036 0.000 1.113 -8 F HN 0.475 nan 8.300 nan 0.000 0.521 -7 N N 8.506 126.762 118.700 -0.740 0.000 2.439 -7 N HA 0.255 4.995 4.740 0.000 0.000 0.249 -7 N C -1.684 173.130 175.510 -1.159 0.000 1.003 -7 N CA -1.771 50.862 53.050 -0.695 0.000 0.942 -7 N CB 1.201 39.468 38.487 -0.366 0.000 1.115 -7 N HN 0.412 nan 8.380 nan 0.000 0.505 -6 P HA -0.100 nan 4.420 nan 0.000 0.223 -6 P C -0.486 176.390 177.300 -0.706 0.000 1.151 -6 P CA 0.984 63.628 63.100 -0.761 0.000 0.787 -6 P CB 0.207 31.639 31.700 -0.445 0.000 0.788 -5 Y N -0.111 119.829 120.300 -0.600 0.000 2.519 -5 Y HA 0.631 5.181 4.550 0.000 0.000 0.324 -5 Y C 1.385 176.671 175.900 -1.023 0.000 1.214 -5 Y CA -0.311 57.177 58.100 -1.020 0.000 1.260 -5 Y CB 1.529 39.460 38.460 -0.881 0.000 1.311 -5 Y HN -0.100 nan 8.280 nan 0.000 0.505 -4 G N -0.157 107.989 108.800 -1.091 0.000 2.645 -4 G HA2 0.404 4.364 3.960 0.000 0.000 0.292 -4 G HA3 0.404 4.364 3.960 0.000 0.000 0.292 -4 G C -2.374 172.474 174.900 -0.087 0.000 1.415 -4 G CA -0.618 44.229 45.100 -0.421 0.000 0.785 -4 G HN 0.400 nan 8.290 nan 0.000 0.483 -3 D N -1.121 119.331 120.400 0.086 0.000 2.696 -3 D HA 0.374 5.014 4.640 0.000 0.000 0.251 -3 D C -0.239 176.168 176.300 0.179 0.000 1.188 -3 D CA -0.624 53.486 54.000 0.183 0.000 0.876 -3 D CB 1.705 42.576 40.800 0.118 0.000 1.334 -3 D HN 0.178 nan 8.370 nan 0.000 0.540 -2 N N 1.703 120.530 118.700 0.211 0.000 2.203 -2 N HA 0.409 5.149 4.740 0.000 0.000 0.207 -2 N C 0.637 176.210 175.510 0.105 0.000 1.130 -2 N CA 0.200 53.339 53.050 0.149 0.000 0.861 -2 N CB 1.099 39.676 38.487 0.149 0.000 1.005 -2 N HN 0.656 nan 8.380 nan 0.000 0.507 2 T N 0.505 115.063 114.554 0.008 0.000 2.321 2 T HA 0.032 4.382 4.350 0.000 0.000 0.581 2 T C -0.922 173.846 174.700 0.113 0.000 1.261 2 T CA -0.224 61.859 62.100 -0.028 0.000 2.419 2 T CB -0.345 68.433 68.868 -0.150 0.000 1.938 2 T HN 0.432 nan 8.240 nan 0.000 0.438 3 I N 0.133 120.733 120.570 0.049 0.000 2.892 3 I HA 0.982 5.152 4.170 0.000 0.000 0.306 3 I C -1.427 174.766 176.117 0.126 0.000 1.078 3 I CA -1.488 59.893 61.300 0.135 0.000 1.032 3 I CB 2.088 40.105 38.000 0.028 0.000 1.229 3 I HN 0.602 nan 8.210 nan 0.000 0.435 4 L N 2.996 124.343 121.223 0.207 0.000 2.464 4 L HA 0.902 5.242 4.340 0.000 0.000 0.266 4 L C -0.742 176.197 176.870 0.114 0.000 0.965 4 L CA -0.015 54.924 54.840 0.165 0.000 0.833 4 L CB 1.971 44.221 42.059 0.317 0.000 1.296 4 L HN 0.895 nan 8.230 nan 0.000 0.405 5 G N 5.504 114.345 108.800 0.068 0.000 2.609 5 G HA2 0.696 4.656 3.960 0.000 0.000 0.308 5 G HA3 0.696 4.656 3.960 0.000 0.000 0.308 5 G C -1.384 173.530 174.900 0.024 0.000 1.369 5 G CA -0.358 44.771 45.100 0.049 0.000 0.958 5 G HN 0.574 nan 8.290 nan 0.000 0.499 6 I N 1.469 122.050 120.570 0.017 0.000 2.498 6 I HA 0.562 4.732 4.170 0.000 0.000 0.290 6 I C 0.225 176.285 176.117 -0.096 0.000 1.032 6 I CA -1.042 60.249 61.300 -0.015 0.000 1.073 6 I CB 2.428 40.441 38.000 0.022 0.000 1.251 6 I HN 0.558 nan 8.210 nan 0.000 0.426 7 A N 4.423 127.158 122.820 -0.141 0.000 2.276 7 A HA 0.798 5.119 4.320 0.000 0.000 0.316 7 A C 0.181 177.487 177.584 -0.464 0.000 1.229 7 A CA -0.327 51.536 52.037 -0.290 0.000 0.851 7 A CB 0.804 19.666 19.000 -0.229 0.000 1.165 7 A HN 0.846 nan 8.150 nan 0.000 0.513 8 G N 0.464 108.677 108.800 -0.980 0.000 2.557 8 G HA2 0.486 4.446 3.960 0.000 0.000 0.302 8 G HA3 0.486 4.446 3.960 0.000 0.000 0.302 8 G C -0.240 174.268 174.900 -0.653 0.000 1.311 8 G CA -0.562 43.836 45.100 -1.170 0.000 1.030 8 G HN 0.822 nan 8.290 nan 0.000 0.509 9 E N 0.110 120.141 120.200 -0.281 0.000 2.366 9 E HA 0.382 4.732 4.350 0.000 0.000 0.266 9 E C 1.147 177.722 176.600 -0.041 0.000 1.015 9 E CA 0.293 56.583 56.400 -0.183 0.000 0.906 9 E CB -0.057 29.630 29.700 -0.021 0.000 0.979 9 E HN 0.886 nan 8.360 nan 0.000 0.443 10 G N 3.628 112.439 108.800 0.019 0.000 3.426 10 G HA2 -0.298 3.662 3.960 0.000 0.000 0.807 10 G HA3 -0.298 3.662 3.960 0.000 0.000 0.807 10 G C -0.059 174.848 174.900 0.012 0.000 1.493 10 G CA 0.347 45.460 45.100 0.023 0.000 1.164 10 G HN 0.645 nan 8.290 nan 0.000 0.541 11 F N -0.276 119.673 119.950 -0.002 0.000 2.321 11 F HA 0.885 5.412 4.527 0.000 0.000 0.318 11 F C 0.371 176.181 175.800 0.016 0.000 1.129 11 F CA -0.520 57.489 58.000 0.016 0.000 1.074 11 F CB 1.175 40.192 39.000 0.028 0.000 1.432 11 F HN 1.234 nan 8.300 nan 0.000 0.502 12 A N -0.115 122.685 122.820 -0.033 0.000 2.608 12 A HA 0.613 4.933 4.320 0.000 0.000 0.292 12 A C -0.411 177.236 177.584 0.104 0.000 1.066 12 A CA -0.104 51.849 52.037 -0.140 0.000 0.676 12 A CB 1.065 20.017 19.000 -0.080 0.000 1.277 12 A HN 1.615 nan 8.150 nan 0.000 0.413 13 V N -1.499 118.458 119.914 0.072 0.000 3.177 13 V HA 0.273 4.393 4.120 0.000 0.000 0.220 13 V C 1.786 177.925 176.094 0.074 0.000 1.395 13 V CA 1.275 63.646 62.300 0.118 0.000 1.317 13 V CB -1.199 30.725 31.823 0.168 0.000 1.148 13 V HN 1.097 nan 8.190 nan 0.000 0.499 14 K N 1.952 122.379 120.400 0.046 0.000 2.528 14 K HA -0.310 4.010 4.320 0.000 0.000 0.204 14 K C 0.687 177.360 176.600 0.121 0.000 0.852 14 K CA 3.304 59.634 56.287 0.072 0.000 0.955 14 K CB -0.652 31.834 32.500 -0.023 0.000 1.245 14 K HN 1.996 nan 8.250 nan 0.000 0.546 15 A N -2.854 119.980 122.820 0.024 0.000 2.440 15 A HA 0.419 4.739 4.320 0.000 0.000 0.680 15 A C -0.254 177.304 177.584 -0.044 0.000 0.170 15 A CA -0.212 51.786 52.037 -0.064 0.000 0.084 15 A CB -1.004 17.900 19.000 -0.159 0.000 3.930 15 A HN 0.961 nan 8.150 nan 0.000 0.544 16 G N 0.597 109.295 108.800 -0.170 0.000 2.703 16 G HA2 0.706 4.666 3.960 0.000 0.000 0.294 16 G HA3 0.706 4.666 3.960 0.000 0.000 0.294 16 G C -1.104 173.746 174.900 -0.083 0.000 1.451 16 G CA 0.301 45.385 45.100 -0.028 0.000 0.869 16 G HN 1.659 nan 8.290 nan 0.000 0.516 17 D N -0.521 119.955 120.400 0.127 0.000 2.361 17 D HA 0.350 4.990 4.640 0.000 0.000 0.239 17 D C 1.089 177.429 176.300 0.068 0.000 1.200 17 D CA 0.114 54.191 54.000 0.128 0.000 0.915 17 D CB 1.060 41.999 40.800 0.232 0.000 1.170 17 D HN 0.526 nan 8.370 nan 0.000 0.444 18 T N -2.960 111.659 114.554 0.108 0.000 3.269 18 T HA 0.180 4.530 4.350 0.000 0.000 0.269 18 T C 0.368 175.097 174.700 0.048 0.000 0.993 18 T CA -0.864 61.254 62.100 0.029 0.000 0.909 18 T CB -0.267 68.646 68.868 0.075 0.000 1.115 18 T HN 0.488 nan 8.240 nan 0.000 0.543 19 R N 1.531 122.073 120.500 0.071 0.000 2.393 19 R HA 0.456 4.796 4.340 0.000 0.000 0.310 19 R C -1.099 175.233 176.300 0.053 0.000 0.968 19 R CA -0.630 55.516 56.100 0.076 0.000 0.867 19 R CB 0.710 31.069 30.300 0.099 0.000 1.124 19 R HN 0.223 nan 8.270 nan 0.000 0.450 20 N N 5.057 123.787 118.700 0.050 0.000 2.372 20 N HA 0.306 5.046 4.740 0.000 0.000 0.285 20 N C -1.117 174.431 175.510 0.064 0.000 1.008 20 N CA -0.501 52.579 53.050 0.050 0.000 0.880 20 N CB 1.225 39.733 38.487 0.036 0.000 1.239 20 N HN 0.594 nan 8.380 nan 0.000 0.484 21 I N -0.384 120.228 120.570 0.069 0.000 3.145 21 I HA 0.679 4.849 4.170 0.000 0.000 0.313 21 I C -0.697 175.461 176.117 0.069 0.000 1.122 21 I CA -0.545 60.796 61.300 0.068 0.000 0.987 21 I CB 2.058 40.095 38.000 0.062 0.000 1.236 21 I HN 0.245 nan 8.210 nan 0.000 0.453 22 T N 2.542 117.130 114.554 0.058 0.000 3.170 22 T HA 0.424 4.774 4.350 0.000 0.000 0.315 22 T C -0.739 173.975 174.700 0.022 0.000 0.967 22 T CA -0.135 61.996 62.100 0.052 0.000 1.024 22 T CB 0.579 69.489 68.868 0.071 0.000 1.018 22 T HN 0.892 nan 8.240 nan 0.000 0.449 23 D N 1.423 121.801 120.400 -0.035 0.000 4.100 23 D HA -0.229 4.411 4.640 0.000 0.000 0.138 23 D C 0.409 176.571 176.300 -0.231 0.000 0.819 23 D CA 1.715 55.637 54.000 -0.130 0.000 1.117 23 D CB -0.729 40.070 40.800 -0.001 0.000 0.537 23 D HN 0.729 nan 8.370 nan 0.000 0.539 24 Y N 0.524 120.848 120.300 0.041 0.000 2.555 24 Y HA 0.406 4.956 4.550 0.000 0.000 0.259 24 Y C 0.837 176.761 175.900 0.041 0.000 1.179 24 Y CA 0.045 58.167 58.100 0.037 0.000 1.230 24 Y CB 0.955 39.430 38.460 0.026 0.000 1.146 24 Y HN -0.090 nan 8.280 nan 0.000 0.526 25 S N 0.282 116.073 115.700 0.151 0.000 2.621 25 S HA 0.569 5.039 4.470 0.000 0.000 0.302 25 S C -0.513 174.142 174.600 0.092 0.000 1.093 25 S CA -0.585 57.685 58.200 0.116 0.000 1.017 25 S CB 1.195 64.454 63.200 0.097 0.000 1.077 25 S HN 0.049 nan 8.310 nan 0.000 0.517 26 I N 2.948 123.569 120.570 0.086 0.000 2.339 26 I HA 0.283 4.453 4.170 0.000 0.000 0.290 26 I C 0.612 176.772 176.117 0.072 0.000 0.994 26 I CA -0.494 60.854 61.300 0.079 0.000 1.191 26 I CB 1.354 39.403 38.000 0.081 0.000 1.343 26 I HN 0.621 nan 8.210 nan 0.000 0.458 27 N N 3.104 121.845 118.700 0.068 0.000 2.290 27 N HA -0.022 4.718 4.740 0.000 0.000 0.179 27 N C 0.404 175.950 175.510 0.060 0.000 1.016 27 N CA 0.595 53.683 53.050 0.063 0.000 0.871 27 N CB 0.444 38.968 38.487 0.062 0.000 0.987 27 N HN 0.567 nan 8.380 nan 0.000 0.431 28 S N -0.959 114.779 115.700 0.064 0.000 2.556 28 S HA 0.332 4.802 4.470 0.000 0.000 0.280 28 S C -0.156 174.494 174.600 0.085 0.000 1.141 28 S CA -0.712 57.529 58.200 0.070 0.000 0.883 28 S CB 1.293 64.526 63.200 0.055 0.000 1.103 28 S HN 0.029 nan 8.310 nan 0.000 0.453 29 R N 1.344 121.912 120.500 0.113 0.000 2.276 29 R HA 0.145 4.485 4.340 0.000 0.000 0.196 29 R C -0.627 175.806 176.300 0.221 0.000 0.961 29 R CA 0.549 56.738 56.100 0.149 0.000 1.024 29 R CB 0.190 30.578 30.300 0.145 0.000 0.940 29 R HN 0.582 nan 8.270 nan 0.000 0.480 30 Y N 0.682 120.999 120.300 0.027 0.000 2.400 30 Y HA 0.241 4.791 4.550 0.000 0.000 0.335 30 Y C -1.468 174.420 175.900 -0.021 0.000 1.066 30 Y CA -1.323 56.770 58.100 -0.013 0.000 1.285 30 Y CB 1.205 39.623 38.460 -0.069 0.000 1.103 30 Y HN -0.178 nan 8.280 nan 0.000 0.490 31 E N 7.281 127.221 120.200 -0.433 0.000 2.761 31 E HA 0.452 4.802 4.350 0.000 0.000 0.266 31 E C -2.923 173.427 176.600 -0.417 0.000 1.097 31 E CA -2.271 53.931 56.400 -0.331 0.000 0.773 31 E CB 0.960 30.591 29.700 -0.114 0.000 1.453 31 E HN 0.293 nan 8.360 nan 0.000 0.388 32 P HA -0.081 nan 4.420 nan 0.000 0.265 32 P C -0.217 176.794 177.300 -0.482 0.000 1.167 32 P CA 0.505 63.270 63.100 -0.558 0.000 0.760 32 P CB 0.666 32.083 31.700 -0.471 0.000 0.783 33 K N 1.162 121.225 120.400 -0.561 0.000 2.529 33 K HA 0.180 4.500 4.320 0.000 0.000 0.215 33 K C -0.708 175.515 176.600 -0.629 0.000 1.286 33 K CA 0.103 56.110 56.287 -0.467 0.000 0.997 33 K CB 0.863 33.250 32.500 -0.188 0.000 1.063 33 K HN 0.172 nan 8.250 nan 0.000 0.590 34 V N 2.892 122.373 119.914 -0.721 0.000 2.384 34 V HA 0.474 4.594 4.120 0.000 0.000 0.287 34 V C -0.969 174.757 176.094 -0.614 0.000 1.020 34 V CA -0.665 61.357 62.300 -0.463 0.000 0.850 34 V CB 0.839 32.538 31.823 -0.207 0.000 0.987 34 V HN 0.060 nan 8.190 nan 0.000 0.436 35 F N 1.645 121.590 119.950 -0.008 0.000 2.538 35 F HA 0.532 5.059 4.527 0.000 0.000 0.325 35 F C 0.149 175.961 175.800 0.021 0.000 1.066 35 F CA -0.997 57.003 58.000 0.001 0.000 0.946 35 F CB 1.371 40.368 39.000 -0.004 0.000 1.199 35 F HN 0.385 nan 8.300 nan 0.000 0.473 36 D N 0.531 121.069 120.400 0.230 0.000 2.313 36 D HA 0.241 4.881 4.640 0.000 0.000 0.239 36 D C -0.112 176.274 176.300 0.144 0.000 1.142 36 D CA -0.272 53.816 54.000 0.147 0.000 0.847 36 D CB 1.070 41.932 40.800 0.103 0.000 1.082 36 D HN 0.569 nan 8.370 nan 0.000 0.480 37 C N 3.388 122.775 119.300 0.145 0.000 2.855 37 C HA 0.668 5.128 4.460 0.000 0.000 0.279 37 C C 1.135 176.161 174.990 0.060 0.000 1.270 37 C CA 0.136 59.226 59.018 0.120 0.000 1.702 37 C CB -1.268 26.629 27.740 0.260 0.000 1.949 37 C HN 0.878 nan 8.230 nan 0.000 0.618 38 G N 1.058 109.899 108.800 0.069 0.000 2.756 38 G HA2 0.029 3.989 3.960 0.000 0.000 0.678 38 G HA3 0.029 3.989 3.960 0.000 0.000 0.678 38 G C -0.410 174.533 174.900 0.073 0.000 1.349 38 G CA -0.122 45.014 45.100 0.060 0.000 0.847 38 G HN 0.220 nan 8.290 nan 0.000 0.548 39 D N -0.191 120.259 120.400 0.083 0.000 2.792 39 D HA -0.201 4.439 4.640 0.000 0.000 0.231 39 D C 0.824 177.164 176.300 0.066 0.000 1.160 39 D CA 1.935 55.984 54.000 0.083 0.000 0.697 39 D CB -1.404 39.448 40.800 0.086 0.000 1.070 39 D HN 1.198 nan 8.370 nan 0.000 0.426 40 N N -1.080 117.658 118.700 0.064 0.000 2.714 40 N HA -0.232 4.508 4.740 0.000 0.000 0.253 40 N C -0.760 174.793 175.510 0.072 0.000 1.024 40 N CA 0.653 53.741 53.050 0.065 0.000 0.726 40 N CB -0.705 37.817 38.487 0.058 0.000 0.908 40 N HN 0.452 nan 8.380 nan 0.000 0.542 41 I N 0.716 121.338 120.570 0.086 0.000 2.499 41 I HA 0.371 4.541 4.170 0.000 0.000 0.288 41 I C 0.112 176.292 176.117 0.106 0.000 1.048 41 I CA -1.068 60.289 61.300 0.096 0.000 1.062 41 I CB 1.927 40.007 38.000 0.133 0.000 1.238 41 I HN -0.190 nan 8.210 nan 0.000 0.426 42 V N 4.208 124.173 119.914 0.084 0.000 2.513 42 V HA 0.717 4.837 4.120 0.000 0.000 0.299 42 V C -0.396 175.735 176.094 0.062 0.000 1.035 42 V CA -0.604 61.747 62.300 0.085 0.000 0.889 42 V CB 1.763 33.627 31.823 0.069 0.000 0.988 42 V HN 0.871 nan 8.190 nan 0.000 0.440 43 M N 3.604 123.253 119.600 0.080 0.000 2.619 43 M HA 0.816 5.296 4.480 0.000 0.000 0.297 43 M C -1.166 175.187 176.300 0.089 0.000 1.229 43 M CA -0.271 55.049 55.300 0.034 0.000 0.860 43 M CB 2.428 34.989 32.600 -0.065 0.000 1.741 43 M HN 0.905 nan 8.290 nan 0.000 0.462 44 S N 2.105 117.834 115.700 0.049 0.000 2.592 44 S HA 0.789 5.259 4.470 0.000 0.000 0.275 44 S C -1.675 172.948 174.600 0.039 0.000 1.169 44 S CA -0.430 57.806 58.200 0.059 0.000 0.958 44 S CB 1.580 64.782 63.200 0.003 0.000 1.095 44 S HN 0.917 nan 8.310 nan 0.000 0.471 45 A N 4.803 127.650 122.820 0.045 0.000 2.316 45 A HA 0.552 4.872 4.320 0.000 0.000 0.324 45 A C -0.071 177.537 177.584 0.040 0.000 1.375 45 A CA -0.698 51.352 52.037 0.022 0.000 0.882 45 A CB 0.229 19.206 19.000 -0.039 0.000 1.152 45 A HN 0.802 nan 8.150 nan 0.000 0.512 46 N N 1.808 120.529 118.700 0.035 0.000 2.492 46 N HA 0.614 5.354 4.740 0.000 0.000 0.289 46 N C 0.700 176.248 175.510 0.063 0.000 1.133 46 N CA 1.026 54.093 53.050 0.029 0.000 0.961 46 N CB 1.589 40.061 38.487 -0.025 0.000 1.186 46 N HN 0.898 nan 8.380 nan 0.000 0.493 47 G N 1.895 110.754 108.800 0.099 0.000 1.844 47 G HA2 -0.165 3.795 3.960 0.000 0.000 0.177 47 G HA3 -0.165 3.795 3.960 0.000 0.000 0.177 47 G C -1.161 173.939 174.900 0.333 0.000 1.010 47 G CA -0.528 44.679 45.100 0.179 0.000 1.257 47 G HN 0.506 nan 8.290 nan 0.000 0.428 48 F N 3.956 124.062 119.950 0.260 0.000 2.375 48 F HA 0.735 5.262 4.527 0.000 0.000 0.362 48 F C 1.472 177.377 175.800 0.175 0.000 1.129 48 F CA -0.304 57.853 58.000 0.263 0.000 1.154 48 F CB 0.799 40.037 39.000 0.398 0.000 1.205 48 F HN 0.917 nan 8.300 nan 0.000 0.513 49 A N 5.915 128.709 122.820 -0.043 0.000 1.909 49 A HA -0.251 4.069 4.320 0.000 0.000 0.221 49 A C 2.411 179.762 177.584 -0.389 0.000 1.223 49 A CA 2.693 54.628 52.037 -0.170 0.000 0.658 49 A CB -1.421 17.537 19.000 -0.070 0.000 0.831 49 A HN 1.014 nan 8.150 nan 0.000 0.462 50 A N -0.386 121.941 122.820 -0.821 0.000 1.849 50 A HA -0.269 4.051 4.320 0.000 0.000 0.217 50 A C 1.807 179.121 177.584 -0.451 0.000 1.202 50 A CA 2.246 53.890 52.037 -0.655 0.000 0.629 50 A CB -1.001 17.514 19.000 -0.809 0.000 0.834 50 A HN 0.490 nan 8.150 nan 0.000 0.447 51 D N -0.609 119.478 120.400 -0.522 0.000 2.182 51 D HA -0.075 4.565 4.640 0.000 0.000 0.201 51 D C 1.996 178.242 176.300 -0.090 0.000 0.986 51 D CA 1.391 55.391 54.000 -0.001 0.000 0.847 51 D CB -0.621 40.431 40.800 0.420 0.000 0.942 51 D HN 0.472 nan 8.370 nan 0.000 0.467 52 G N 0.515 109.247 108.800 -0.113 0.000 2.404 52 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 52 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 52 G C 1.305 176.130 174.900 -0.126 0.000 1.174 52 G CA 0.627 45.675 45.100 -0.086 0.000 0.780 52 G HN 0.136 nan 8.290 nan 0.000 0.537 53 D N 1.056 121.376 120.400 -0.133 0.000 2.144 53 D HA 0.020 4.660 4.640 0.000 0.000 0.200 53 D C 2.796 178.984 176.300 -0.186 0.000 0.978 53 D CA 1.081 54.987 54.000 -0.156 0.000 0.833 53 D CB -0.469 40.251 40.800 -0.134 0.000 0.961 53 D HN 0.286 nan 8.370 nan 0.000 0.470 54 A N 0.759 123.474 122.820 -0.175 0.000 1.883 54 A HA -0.168 4.152 4.320 0.000 0.000 0.217 54 A C 2.157 179.586 177.584 -0.259 0.000 1.186 54 A CA 1.104 53.047 52.037 -0.157 0.000 0.624 54 A CB -0.797 18.168 19.000 -0.059 0.000 0.822 54 A HN 0.225 nan 8.150 nan 0.000 0.444 55 L N -0.234 120.730 121.223 -0.433 0.000 1.994 55 L HA -0.123 4.217 4.340 0.000 0.000 0.208 55 L C 2.513 179.242 176.870 -0.235 0.000 1.071 55 L CA 1.943 56.488 54.840 -0.491 0.000 0.745 55 L CB -0.574 41.129 42.059 -0.592 0.000 0.892 55 L HN 0.180 nan 8.230 nan 0.000 0.431 56 V N -0.213 119.585 119.914 -0.195 0.000 2.252 56 V HA -0.396 3.724 4.120 0.000 0.000 0.249 56 V C 2.638 178.660 176.094 -0.120 0.000 1.056 56 V CA 2.302 64.524 62.300 -0.130 0.000 1.022 56 V CB -0.670 31.008 31.823 -0.242 0.000 0.641 56 V HN 0.487 nan 8.190 nan 0.000 0.445 57 K N -0.513 119.780 120.400 -0.179 0.000 2.020 57 K HA -0.276 4.044 4.320 0.000 0.000 0.212 57 K C 2.403 178.951 176.600 -0.086 0.000 1.050 57 K CA 2.118 58.319 56.287 -0.143 0.000 0.929 57 K CB -0.203 32.218 32.500 -0.131 0.000 0.714 57 K HN 0.248 nan 8.250 nan 0.000 0.443 58 R N -0.511 119.944 120.500 -0.075 0.000 2.082 58 R HA -0.168 4.173 4.340 0.000 0.000 0.234 58 R C 2.204 178.491 176.300 -0.021 0.000 1.136 58 R CA 2.070 58.147 56.100 -0.037 0.000 0.935 58 R CB -0.529 29.748 30.300 -0.038 0.000 0.842 58 R HN 0.237 nan 8.270 nan 0.000 0.430 59 F N 1.634 121.497 119.950 -0.144 0.000 2.091 59 F HA -0.249 4.278 4.527 0.000 0.000 0.299 59 F C 1.898 177.628 175.800 -0.117 0.000 1.103 59 F CA 1.755 59.670 58.000 -0.141 0.000 1.228 59 F CB -0.189 38.703 39.000 -0.181 0.000 0.984 59 F HN -0.100 nan 8.300 nan 0.000 0.477 60 K N 0.149 120.416 120.400 -0.221 0.000 2.020 60 K HA -0.283 4.037 4.320 0.000 0.000 0.212 60 K C 2.199 178.623 176.600 -0.294 0.000 1.050 60 K CA 1.654 57.760 56.287 -0.300 0.000 0.929 60 K CB -0.627 31.789 32.500 -0.140 0.000 0.714 60 K HN 0.372 nan 8.250 nan 0.000 0.443 61 N N 0.458 119.064 118.700 -0.158 0.000 2.205 61 N HA -0.172 4.568 4.740 0.000 0.000 0.186 61 N C 1.795 177.299 175.510 -0.011 0.000 1.015 61 N CA 1.272 54.296 53.050 -0.044 0.000 0.862 61 N CB -0.007 38.504 38.487 0.040 0.000 0.986 61 N HN 0.046 nan 8.380 nan 0.000 0.429 62 S N -0.253 115.361 115.700 -0.143 0.000 2.383 62 S HA -0.037 4.433 4.470 0.000 0.000 0.227 62 S C 2.048 176.506 174.600 -0.236 0.000 1.026 62 S CA 0.832 58.950 58.200 -0.136 0.000 0.981 62 S CB -0.155 62.925 63.200 -0.200 0.000 0.818 62 S HN 0.192 nan 8.310 nan 0.000 0.472 63 V N 1.902 121.512 119.914 -0.505 0.000 2.307 63 V HA -0.133 3.987 4.120 0.000 0.000 0.245 63 V C 2.523 178.310 176.094 -0.512 0.000 1.045 63 V CA 2.097 64.055 62.300 -0.570 0.000 1.024 63 V CB -0.641 30.794 31.823 -0.647 0.000 0.651 63 V HN 0.510 nan 8.190 nan 0.000 0.449 64 K N -1.151 119.009 120.400 -0.399 0.000 2.059 64 K HA -0.275 4.045 4.320 0.000 0.000 0.212 64 K C 1.977 178.157 176.600 -0.700 0.000 1.050 64 K CA 2.497 58.475 56.287 -0.516 0.000 0.927 64 K CB -0.313 31.911 32.500 -0.460 0.000 0.714 64 K HN 0.531 nan 8.250 nan 0.000 0.447 65 W N -0.273 120.842 121.300 -0.309 0.000 2.402 65 W HA -0.129 4.531 4.660 0.000 0.000 0.286 65 W C 2.101 178.582 176.519 -0.062 0.000 1.221 65 W CA 0.900 58.190 57.345 -0.092 0.000 1.257 65 W CB -0.495 28.985 29.460 0.033 0.000 1.120 65 W HN 0.214 nan 8.180 nan 0.000 0.551 66 Y N 0.641 120.889 120.300 -0.088 0.000 2.114 66 Y HA -0.385 4.165 4.550 0.000 0.000 0.282 66 Y C 2.710 178.559 175.900 -0.084 0.000 1.165 66 Y CA 2.422 60.451 58.100 -0.119 0.000 1.148 66 Y CB -0.867 37.428 38.460 -0.275 0.000 0.972 66 Y HN -0.043 nan 8.280 nan 0.000 0.504 67 H N -0.890 118.165 119.070 -0.026 0.000 2.290 67 H HA -0.181 4.375 4.556 0.000 0.000 0.298 67 H C 2.178 177.462 175.328 -0.073 0.000 1.087 67 H CA 1.865 57.839 56.048 -0.123 0.000 1.291 67 H CB -1.126 28.491 29.762 -0.241 0.000 1.369 67 H HN 0.317 nan 8.280 nan 0.000 0.492 68 F N 1.813 121.761 119.950 -0.003 0.000 2.011 68 F HA -0.195 4.332 4.527 0.000 0.000 0.296 68 F C 2.010 177.800 175.800 -0.017 0.000 1.144 68 F CA 1.232 59.189 58.000 -0.072 0.000 1.185 68 F CB -1.081 37.788 39.000 -0.219 0.000 0.961 68 F HN 0.119 nan 8.300 nan 0.000 0.485 69 D N 0.389 120.946 120.400 0.261 0.000 2.422 69 D HA -0.176 4.464 4.640 0.000 0.000 0.245 69 D C 0.166 176.445 176.300 -0.035 0.000 1.102 69 D CA 0.668 54.737 54.000 0.115 0.000 0.981 69 D CB -1.267 39.598 40.800 0.109 0.000 0.877 69 D HN 0.428 nan 8.370 nan 0.000 0.522 70 N N 0.945 119.628 118.700 -0.028 0.000 2.918 70 N HA -0.013 4.727 4.740 0.000 0.000 0.270 70 N C -0.542 174.973 175.510 0.008 0.000 1.536 70 N CA -0.310 52.741 53.050 0.002 0.000 0.877 70 N CB 0.381 38.863 38.487 -0.008 0.000 1.190 70 N HN -0.133 nan 8.380 nan 0.000 0.492 71 D N 0.617 121.035 120.400 0.030 0.000 2.964 71 D HA -0.247 4.393 4.640 0.000 0.000 0.226 71 D C 0.100 176.432 176.300 0.053 0.000 1.187 71 D CA 1.211 55.192 54.000 -0.031 0.000 0.787 71 D CB -0.138 40.574 40.800 -0.147 0.000 1.085 71 D HN 0.609 nan 8.370 nan 0.000 0.413 72 K N 1.719 122.196 120.400 0.128 0.000 2.447 72 K HA 0.001 4.321 4.320 0.000 0.000 0.281 72 K C 0.431 177.257 176.600 0.376 0.000 1.031 72 K CA -0.126 56.265 56.287 0.173 0.000 1.019 72 K CB 0.709 33.274 32.500 0.109 0.000 0.918 72 K HN -0.017 nan 8.250 nan 0.000 0.476 73 K N 4.239 124.793 120.400 0.257 0.000 2.485 73 K HA -0.062 4.258 4.320 0.000 0.000 0.277 73 K C -0.479 176.244 176.600 0.206 0.000 0.990 73 K CA -0.348 56.087 56.287 0.246 0.000 0.994 73 K CB 0.386 32.962 32.500 0.127 0.000 0.906 73 K HN 0.444 nan 8.250 nan 0.000 0.488 74 L N 4.725 125.963 121.223 0.025 0.000 2.261 74 L HA 0.153 4.493 4.340 0.000 0.000 0.289 74 L C -0.483 176.309 176.870 -0.130 0.000 1.059 74 L CA 0.306 54.969 54.840 -0.295 0.000 0.816 74 L CB 0.707 42.429 42.059 -0.561 0.000 1.191 74 L HN 0.714 nan 8.230 nan 0.000 0.431 75 S N 3.871 119.514 115.700 -0.095 0.000 2.572 75 S HA 0.058 4.528 4.470 0.000 0.000 0.279 75 S C 1.355 175.908 174.600 -0.077 0.000 1.341 75 S CA -0.484 57.692 58.200 -0.041 0.000 1.043 75 S CB 0.600 63.796 63.200 -0.007 0.000 0.887 75 S HN 0.689 nan 8.310 nan 0.000 0.516 76 I N 2.458 122.998 120.570 -0.049 0.000 2.248 76 I HA -0.266 3.904 4.170 0.000 0.000 0.248 76 I C 2.229 178.166 176.117 -0.299 0.000 1.107 76 I CA 1.798 63.031 61.300 -0.112 0.000 1.373 76 I CB -0.834 37.162 38.000 -0.006 0.000 1.055 76 I HN 0.915 nan 8.210 nan 0.000 0.418 77 N N -0.578 118.015 118.700 -0.178 0.000 2.244 77 N HA -0.145 4.595 4.740 0.000 0.000 0.183 77 N C 1.705 177.106 175.510 -0.181 0.000 1.016 77 N CA 1.645 54.582 53.050 -0.189 0.000 0.866 77 N CB -0.700 37.817 38.487 0.050 0.000 0.980 77 N HN 0.317 nan 8.380 nan 0.000 0.430 78 S N 1.161 116.782 115.700 -0.132 0.000 2.371 78 S HA 0.089 4.559 4.470 0.000 0.000 0.224 78 S C 2.307 176.818 174.600 -0.148 0.000 1.029 78 S CA 0.921 59.050 58.200 -0.119 0.000 0.978 78 S CB -0.394 62.721 63.200 -0.142 0.000 0.833 78 S HN 0.628 nan 8.310 nan 0.000 0.466 79 A N 1.906 124.634 122.820 -0.154 0.000 1.908 79 A HA 0.002 4.322 4.320 0.000 0.000 0.218 79 A C 2.364 179.829 177.584 -0.199 0.000 1.181 79 A CA 1.873 53.889 52.037 -0.035 0.000 0.627 79 A CB -1.236 17.782 19.000 0.030 0.000 0.818 79 A HN 0.513 nan 8.150 nan 0.000 0.445 80 A N -0.098 122.494 122.820 -0.379 0.000 1.859 80 A HA -0.224 4.096 4.320 0.000 0.000 0.217 80 A C 2.198 179.475 177.584 -0.511 0.000 1.198 80 A CA 2.485 54.231 52.037 -0.485 0.000 0.629 80 A CB -0.544 17.872 19.000 -0.973 0.000 0.830 80 A HN 0.496 nan 8.150 nan 0.000 0.446 81 R N 0.593 120.888 120.500 -0.341 0.000 2.083 81 R HA -0.157 4.183 4.340 0.000 0.000 0.237 81 R C 2.024 178.360 176.300 0.059 0.000 1.137 81 R CA 2.230 58.292 56.100 -0.062 0.000 0.951 81 R CB -1.122 29.222 30.300 0.073 0.000 0.851 81 R HN 0.767 nan 8.270 nan 0.000 0.434 82 N N -0.285 118.408 118.700 -0.010 0.000 2.043 82 N HA -0.175 4.565 4.740 0.000 0.000 0.193 82 N C 1.820 177.367 175.510 0.062 0.000 1.037 82 N CA 1.938 55.013 53.050 0.041 0.000 0.851 82 N CB -0.134 38.382 38.487 0.047 0.000 1.027 82 N HN 0.264 nan 8.380 nan 0.000 0.422 83 I N 1.082 121.600 120.570 -0.087 0.000 2.248 83 I HA -0.320 3.850 4.170 0.000 0.000 0.248 83 I C 2.757 178.769 176.117 -0.174 0.000 1.107 83 I CA 1.164 62.298 61.300 -0.276 0.000 1.373 83 I CB -0.495 37.007 38.000 -0.829 0.000 1.055 83 I HN 0.441 nan 8.210 nan 0.000 0.418 84 Q N 0.586 120.368 119.800 -0.030 0.000 2.096 84 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 84 Q C 2.147 178.213 176.000 0.109 0.000 0.982 84 Q CA 2.015 57.907 55.803 0.149 0.000 0.850 84 Q CB -0.084 28.828 28.738 0.291 0.000 0.901 84 Q HN 0.563 nan 8.270 nan 0.000 0.422 85 H N 0.027 119.150 119.070 0.088 0.000 2.389 85 H HA -0.045 4.511 4.556 0.000 0.000 0.299 85 H C 1.952 177.347 175.328 0.111 0.000 1.081 85 H CA 1.467 57.581 56.048 0.111 0.000 1.345 85 H CB -0.052 29.756 29.762 0.078 0.000 1.393 85 H HN 0.201 nan 8.280 nan 0.000 0.520 86 L N -0.261 121.065 121.223 0.172 0.000 1.989 86 L HA -0.230 4.110 4.340 0.000 0.000 0.211 86 L C 2.064 179.050 176.870 0.194 0.000 1.071 86 L CA 1.320 56.246 54.840 0.143 0.000 0.749 86 L CB -0.412 41.682 42.059 0.059 0.000 0.890 86 L HN 0.273 nan 8.230 nan 0.000 0.431 87 L N -2.045 119.268 121.223 0.150 0.000 2.023 87 L HA -0.251 4.089 4.340 0.000 0.000 0.205 87 L C 2.459 179.386 176.870 0.095 0.000 1.073 87 L CA 1.227 56.182 54.840 0.191 0.000 0.745 87 L CB -0.685 41.449 42.059 0.126 0.000 0.900 87 L HN 0.159 nan 8.230 nan 0.000 0.435 88 Y N 1.035 121.325 120.300 -0.017 0.000 2.569 88 Y HA -0.119 4.431 4.550 0.000 0.000 0.293 88 Y C 2.196 178.037 175.900 -0.099 0.000 1.144 88 Y CA 0.867 58.912 58.100 -0.091 0.000 1.321 88 Y CB -0.243 38.135 38.460 -0.137 0.000 0.982 88 Y HN 0.099 nan 8.280 nan 0.000 0.558 89 G N -0.250 108.569 108.800 0.031 0.000 2.408 89 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 89 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 89 G C 1.362 176.203 174.900 -0.097 0.000 1.150 89 G CA 0.464 45.574 45.100 0.016 0.000 0.776 89 G HN 0.314 nan 8.290 nan 0.000 0.542 90 K N 0.149 120.445 120.400 -0.174 0.000 2.577 90 K HA 0.182 4.502 4.320 0.000 0.000 0.210 90 K C 1.828 178.253 176.600 -0.292 0.000 1.048 90 K CA -0.459 55.681 56.287 -0.244 0.000 1.188 90 K CB 0.529 32.734 32.500 -0.493 0.000 0.910 90 K HN 0.056 nan 8.250 nan 0.000 0.483 91 R N 0.355 120.537 120.500 -0.531 0.000 2.261 91 R HA -0.133 4.207 4.340 0.000 0.000 0.236 91 R C 0.262 176.124 176.300 -0.729 0.000 1.141 91 R CA 1.597 57.178 56.100 -0.864 0.000 1.001 91 R CB -0.124 29.160 30.300 -1.693 0.000 0.866 91 R HN 0.094 nan 8.270 nan 0.000 0.468 92 F N -1.405 118.495 119.950 -0.085 0.000 2.698 92 F HA 0.348 4.875 4.527 0.000 0.000 0.304 92 F C -0.348 175.546 175.800 0.156 0.000 1.108 92 F CA -0.549 57.458 58.000 0.012 0.000 1.263 92 F CB 0.605 39.602 39.000 -0.004 0.000 1.013 92 F HN -0.079 nan 8.300 nan 0.000 0.532 93 F N 1.117 121.107 119.950 0.067 0.000 3.176 93 F HA 0.325 4.852 4.527 0.000 0.000 0.468 93 F C -3.159 172.646 175.800 0.008 0.000 0.908 93 F CA -2.760 55.286 58.000 0.078 0.000 1.254 93 F CB -0.329 38.691 39.000 0.034 0.000 2.944 93 F HN -0.180 nan 8.300 nan 0.000 0.553 94 P HA 0.021 nan 4.420 nan 0.000 0.270 94 P C -0.902 176.401 177.300 0.004 0.000 1.221 94 P CA 0.611 63.699 63.100 -0.021 0.000 0.788 94 P CB 0.415 32.156 31.700 0.069 0.000 0.904 95 Y N 0.097 120.452 120.300 0.092 0.000 2.477 95 Y HA 0.138 4.688 4.550 0.000 0.000 0.349 95 Y C 0.764 176.798 175.900 0.223 0.000 0.977 95 Y CA -0.329 57.858 58.100 0.145 0.000 1.214 95 Y CB 0.057 38.542 38.460 0.042 0.000 1.124 95 Y HN 0.353 nan 8.280 nan 0.000 0.521 96 Y N 5.314 125.857 120.300 0.405 0.000 2.990 96 Y HA 0.259 4.809 4.550 0.000 0.000 0.360 96 Y C -0.102 175.940 175.900 0.236 0.000 1.130 96 Y CA -0.523 57.699 58.100 0.204 0.000 2.047 96 Y CB -0.691 37.848 38.460 0.130 0.000 2.189 96 Y HN 0.298 nan 8.280 nan 0.000 0.406 97 V N -0.246 119.731 119.914 0.105 0.000 2.971 97 V HA 0.436 4.556 4.120 0.000 0.000 0.309 97 V C -1.220 174.923 176.094 0.082 0.000 1.130 97 V CA -1.066 61.283 62.300 0.082 0.000 0.964 97 V CB 1.900 33.789 31.823 0.110 0.000 1.029 97 V HN 0.352 nan 8.190 nan 0.000 0.427 98 H N 2.651 121.703 119.070 -0.031 0.000 2.551 98 H HA 0.743 5.299 4.556 0.000 0.000 0.321 98 H C -0.448 174.905 175.328 0.043 0.000 1.028 98 H CA 0.470 56.520 56.048 0.005 0.000 1.215 98 H CB 1.306 31.053 29.762 -0.025 0.000 1.414 98 H HN 1.188 nan 8.280 nan 0.000 0.480 99 T N 4.856 119.693 114.554 0.472 0.000 2.918 99 T HA 0.686 5.036 4.350 0.000 0.000 0.286 99 T C -0.328 174.641 174.700 0.449 0.000 1.026 99 T CA -0.699 61.579 62.100 0.297 0.000 1.031 99 T CB 0.575 69.460 68.868 0.028 0.000 1.046 99 T HN 0.527 nan 8.240 nan 0.000 0.479 100 I N 4.061 124.789 120.570 0.264 0.000 2.619 100 I HA 0.552 4.722 4.170 0.000 0.000 0.292 100 I C -0.576 175.642 176.117 0.170 0.000 1.100 100 I CA -1.284 60.173 61.300 0.261 0.000 1.043 100 I CB 2.220 40.308 38.000 0.146 0.000 1.239 100 I HN 0.767 nan 8.210 nan 0.000 0.420 101 I N 2.160 122.853 120.570 0.206 0.000 2.730 101 I HA 0.997 5.167 4.170 0.000 0.000 0.298 101 I C -0.964 175.232 176.117 0.132 0.000 1.089 101 I CA -0.568 60.794 61.300 0.104 0.000 1.041 101 I CB 2.260 40.263 38.000 0.005 0.000 1.235 101 I HN 0.581 nan 8.210 nan 0.000 0.423 102 A N 3.182 126.057 122.820 0.091 0.000 2.435 102 A HA 1.032 5.352 4.320 0.000 0.000 0.304 102 A C -0.296 177.336 177.584 0.080 0.000 1.064 102 A CA -0.021 52.071 52.037 0.091 0.000 0.727 102 A CB 1.624 20.662 19.000 0.063 0.000 1.284 102 A HN 1.372 nan 8.150 nan 0.000 0.415 103 G N -0.473 108.374 108.800 0.079 0.000 2.529 103 G HA2 0.546 4.506 3.960 0.000 0.000 0.238 103 G HA3 0.546 4.506 3.960 0.000 0.000 0.238 103 G C -1.825 173.108 174.900 0.055 0.000 1.207 103 G CA -0.522 44.619 45.100 0.069 0.000 0.928 103 G HN 0.907 nan 8.290 nan 0.000 0.495 104 L N 1.563 122.819 121.223 0.056 0.000 2.401 104 L HA 0.443 4.783 4.340 0.000 0.000 0.266 104 L C -0.668 176.233 176.870 0.051 0.000 0.991 104 L CA -1.135 53.730 54.840 0.042 0.000 0.818 104 L CB 2.233 44.319 42.059 0.044 0.000 1.321 104 L HN 0.803 nan 8.230 nan 0.000 0.413 105 D N 0.222 120.648 120.400 0.044 0.000 2.447 105 D HA 0.020 4.660 4.640 0.000 0.000 0.265 105 D C 0.217 176.542 176.300 0.041 0.000 1.250 105 D CA -0.529 53.505 54.000 0.056 0.000 1.046 105 D CB 0.588 41.420 40.800 0.053 0.000 1.095 105 D HN 0.479 nan 8.370 nan 0.000 0.555 106 E N -0.234 119.991 120.200 0.042 0.000 2.385 106 E HA -0.016 4.334 4.350 0.000 0.000 0.201 106 E C -0.616 176.001 176.600 0.028 0.000 1.250 106 E CA 0.017 56.439 56.400 0.036 0.000 1.104 106 E CB -0.330 29.393 29.700 0.038 0.000 1.174 106 E HN 0.157 nan 8.360 nan 0.000 0.461 107 K N -1.913 118.479 120.400 -0.012 0.000 6.995 107 K HA -0.101 4.219 4.320 0.000 0.000 0.597 107 K C 0.091 176.649 176.600 -0.070 0.000 2.558 107 K CA 0.678 56.933 56.287 -0.054 0.000 2.005 107 K CB -1.294 31.159 32.500 -0.078 0.000 2.517 107 K HN 0.342 nan 8.250 nan 0.000 0.266 108 G N 0.278 108.992 108.800 -0.144 0.000 2.491 108 G HA2 0.504 4.464 3.960 0.000 0.000 0.242 108 G HA3 0.504 4.464 3.960 0.000 0.000 0.242 108 G C -0.428 174.382 174.900 -0.149 0.000 1.266 108 G CA 0.318 45.310 45.100 -0.180 0.000 0.844 108 G HN 0.888 nan 8.290 nan 0.000 0.571 109 A N 0.521 123.291 122.820 -0.084 0.000 2.549 109 A HA 0.728 5.048 4.320 0.000 0.000 0.297 109 A C -1.104 176.481 177.584 0.002 0.000 1.061 109 A CA -0.485 51.524 52.037 -0.046 0.000 0.690 109 A CB 2.044 21.083 19.000 0.065 0.000 1.287 109 A HN 1.246 nan 8.150 nan 0.000 0.402 110 V N 1.517 121.393 119.914 -0.062 0.000 2.760 110 V HA 0.571 4.691 4.120 0.000 0.000 0.309 110 V C -1.486 174.547 176.094 -0.101 0.000 1.077 110 V CA -0.451 61.846 62.300 -0.005 0.000 0.910 110 V CB 1.669 33.467 31.823 -0.042 0.000 1.008 110 V HN 0.842 nan 8.190 nan 0.000 0.424 111 Y N 1.743 122.018 120.300 -0.042 0.000 2.462 111 Y HA 0.703 5.253 4.550 0.000 0.000 0.346 111 Y C 0.369 176.182 175.900 -0.145 0.000 0.976 111 Y CA -0.504 57.517 58.100 -0.130 0.000 1.044 111 Y CB 2.582 40.956 38.460 -0.144 0.000 1.230 111 Y HN 0.725 nan 8.280 nan 0.000 0.455 112 S N 1.766 117.365 115.700 -0.170 0.000 2.570 112 S HA 0.847 5.317 4.470 0.000 0.000 0.286 112 S C -1.452 172.923 174.600 -0.376 0.000 1.099 112 S CA -0.731 57.446 58.200 -0.038 0.000 0.913 112 S CB 1.624 64.887 63.200 0.105 0.000 1.085 112 S HN 0.357 nan 8.310 nan 0.000 0.480 113 F N 0.457 120.450 119.950 0.072 0.000 2.611 113 F HA 0.600 5.127 4.527 0.000 0.000 0.324 113 F C 0.152 175.812 175.800 -0.233 0.000 1.061 113 F CA -0.969 57.024 58.000 -0.011 0.000 0.954 113 F CB 1.271 40.283 39.000 0.022 0.000 1.301 113 F HN 0.702 nan 8.300 nan 0.000 0.482 114 D N 0.943 121.382 120.400 0.065 0.000 2.253 114 D HA 0.367 5.007 4.640 0.000 0.000 0.249 114 D C -1.966 174.345 176.300 0.017 0.000 1.049 114 D CA -2.081 51.885 54.000 -0.058 0.000 0.929 114 D CB 1.723 42.525 40.800 0.003 0.000 1.176 114 D HN 0.077 nan 8.370 nan 0.000 0.437 115 P HA -0.127 nan 4.420 nan 0.000 0.218 115 P C 0.612 177.941 177.300 0.049 0.000 1.146 115 P CA 1.037 64.140 63.100 0.005 0.000 0.813 115 P CB 0.117 31.777 31.700 -0.066 0.000 0.778 116 V N -6.138 113.801 119.914 0.042 0.000 3.043 116 V HA 0.688 4.808 4.120 0.000 0.000 0.357 116 V C 1.161 177.365 176.094 0.183 0.000 1.372 116 V CA 0.393 62.718 62.300 0.042 0.000 1.214 116 V CB -0.257 31.525 31.823 -0.068 0.000 1.224 116 V HN 0.301 nan 8.190 nan 0.000 0.507 117 G N 0.117 109.045 108.800 0.213 0.000 2.339 117 G HA2 -0.264 3.696 3.960 0.000 0.000 0.209 117 G HA3 -0.264 3.696 3.960 0.000 0.000 0.209 117 G C 0.485 175.599 174.900 0.357 0.000 1.015 117 G CA 0.124 45.410 45.100 0.310 0.000 0.635 117 G HN 1.082 nan 8.290 nan 0.000 0.499 118 S N 1.275 117.097 115.700 0.202 0.000 2.626 118 S HA 0.460 4.930 4.470 0.000 0.000 0.303 118 S C 0.023 174.698 174.600 0.125 0.000 1.256 118 S CA 0.753 59.011 58.200 0.097 0.000 1.069 118 S CB -0.278 62.927 63.200 0.007 0.000 0.807 118 S HN 1.560 nan 8.310 nan 0.000 0.500 119 Y N 1.655 121.900 120.300 -0.091 0.000 2.581 119 Y HA 0.895 5.445 4.550 0.000 0.000 0.345 119 Y C -0.679 175.093 175.900 -0.212 0.000 1.036 119 Y CA -1.263 56.656 58.100 -0.302 0.000 1.042 119 Y CB 1.276 39.382 38.460 -0.589 0.000 1.289 119 Y HN 0.490 nan 8.280 nan 0.000 0.471 120 E N 0.968 121.085 120.200 -0.137 0.000 2.392 120 E HA 0.396 4.746 4.350 0.000 0.000 0.279 120 E C -1.810 174.649 176.600 -0.235 0.000 0.964 120 E CA -0.892 55.397 56.400 -0.184 0.000 0.777 120 E CB 2.122 31.712 29.700 -0.184 0.000 1.249 120 E HN 0.747 nan 8.360 nan 0.000 0.449 121 R N 1.912 122.194 120.500 -0.364 0.000 2.368 121 R HA 0.529 4.869 4.340 0.000 0.000 0.302 121 R C -0.716 175.366 176.300 -0.363 0.000 1.002 121 R CA -0.115 55.584 56.100 -0.668 0.000 0.929 121 R CB 0.777 30.578 30.300 -0.830 0.000 1.073 121 R HN 0.585 nan 8.270 nan 0.000 0.464 122 E N 1.670 121.684 120.200 -0.311 0.000 2.429 122 E HA 0.059 4.409 4.350 0.000 0.000 0.276 122 E C -0.469 176.039 176.600 -0.154 0.000 0.953 122 E CA -0.757 55.532 56.400 -0.186 0.000 0.787 122 E CB 1.893 31.514 29.700 -0.132 0.000 1.307 122 E HN 0.439 nan 8.360 nan 0.000 0.458 123 Q N -0.002 119.736 119.800 -0.104 0.000 2.119 123 Q HA 0.017 4.357 4.340 0.000 0.000 0.201 123 Q C 0.009 175.976 176.000 -0.055 0.000 0.972 123 Q CA 1.057 56.819 55.803 -0.069 0.000 0.847 123 Q CB 0.034 28.771 28.738 -0.001 0.000 0.903 123 Q HN 0.589 nan 8.270 nan 0.000 0.433 124 C N -2.127 117.139 119.300 -0.057 0.000 3.285 124 C HA 0.907 5.367 4.460 0.000 0.000 0.325 124 C C -1.346 173.621 174.990 -0.037 0.000 1.304 124 C CA -1.374 57.618 59.018 -0.043 0.000 1.319 124 C CB 1.716 29.426 27.740 -0.050 0.000 1.640 124 C HN 0.342 nan 8.230 nan 0.000 0.477 125 R N 1.297 121.788 120.500 -0.015 0.000 2.579 125 R HA 0.732 5.072 4.340 0.000 0.000 0.260 125 R C -1.327 174.974 176.300 0.001 0.000 1.103 125 R CA 0.503 56.601 56.100 -0.003 0.000 0.942 125 R CB 1.099 31.409 30.300 0.015 0.000 1.251 125 R HN 2.059 nan 8.270 nan 0.000 0.450 126 A N 1.822 124.633 122.820 -0.016 0.000 2.324 126 A HA 0.883 5.203 4.320 0.000 0.000 0.330 126 A C -0.471 177.045 177.584 -0.113 0.000 1.165 126 A CA -0.235 51.772 52.037 -0.051 0.000 0.813 126 A CB 1.580 20.541 19.000 -0.066 0.000 1.197 126 A HN 0.914 nan 8.150 nan 0.000 0.484 127 G N -0.572 108.107 108.800 -0.202 0.000 2.659 127 G HA2 0.822 4.783 3.960 0.000 0.000 0.296 127 G HA3 0.822 4.783 3.960 0.000 0.000 0.296 127 G C -0.054 174.679 174.900 -0.278 0.000 1.369 127 G CA 0.080 44.921 45.100 -0.431 0.000 0.937 127 G HN 2.263 nan 8.290 nan 0.000 0.485 128 G N -0.561 108.093 108.800 -0.244 0.000 2.396 128 G HA2 0.401 4.361 3.960 0.000 0.000 0.254 128 G HA3 0.401 4.361 3.960 0.000 0.000 0.254 128 G C 1.128 175.943 174.900 -0.141 0.000 1.248 128 G CA 0.662 45.672 45.100 -0.150 0.000 1.033 128 G HN 1.881 nan 8.290 nan 0.000 0.502 129 A N -0.451 122.260 122.820 -0.182 0.000 1.865 129 A HA 0.373 4.693 4.320 0.000 0.000 0.217 129 A C 2.580 179.941 177.584 -0.371 0.000 1.191 129 A CA 3.443 55.309 52.037 -0.284 0.000 0.623 129 A CB -0.911 17.798 19.000 -0.484 0.000 0.826 129 A HN 2.439 nan 8.150 nan 0.000 0.444 130 A N -0.789 121.763 122.820 -0.447 0.000 2.412 130 A HA 0.586 4.907 4.320 0.000 0.000 0.253 130 A C 1.800 179.269 177.584 -0.191 0.000 1.334 130 A CA 0.933 52.788 52.037 -0.302 0.000 0.929 130 A CB -0.838 17.962 19.000 -0.334 0.000 0.983 130 A HN 0.882 nan 8.150 nan 0.000 0.508 131 A N 0.606 123.335 122.820 -0.152 0.000 1.902 131 A HA -0.118 4.202 4.320 0.000 0.000 0.217 131 A C 2.453 180.002 177.584 -0.059 0.000 1.181 131 A CA 2.056 54.029 52.037 -0.106 0.000 0.623 131 A CB -0.810 18.140 19.000 -0.082 0.000 0.818 131 A HN 1.050 nan 8.150 nan 0.000 0.443 132 S N -0.824 114.855 115.700 -0.036 0.000 2.447 132 S HA -0.021 4.449 4.470 0.000 0.000 0.233 132 S C 1.518 176.111 174.600 -0.013 0.000 1.006 132 S CA 1.356 59.550 58.200 -0.011 0.000 0.957 132 S CB -0.340 62.864 63.200 0.007 0.000 0.773 132 S HN 0.245 nan 8.310 nan 0.000 0.507 133 L N 0.655 121.858 121.223 -0.032 0.000 2.249 133 L HA 0.375 4.715 4.340 0.000 0.000 0.207 133 L C 2.224 179.068 176.870 -0.044 0.000 1.090 133 L CA 1.055 55.872 54.840 -0.038 0.000 0.802 133 L CB -0.356 41.670 42.059 -0.054 0.000 0.947 133 L HN 0.338 nan 8.230 nan 0.000 0.453 134 I N -2.391 118.143 120.570 -0.061 0.000 2.731 134 I HA -0.118 4.052 4.170 0.000 0.000 0.260 134 I C 2.187 178.337 176.117 0.054 0.000 1.138 134 I CA 0.174 61.467 61.300 -0.012 0.000 1.461 134 I CB -0.192 37.745 38.000 -0.105 0.000 1.128 134 I HN 0.150 nan 8.210 nan 0.000 0.438 135 M N 1.045 120.648 119.600 0.005 0.000 2.088 135 M HA -0.153 4.327 4.480 0.000 0.000 0.256 135 M C -0.245 176.062 176.300 0.011 0.000 1.071 135 M CA 2.404 57.705 55.300 0.001 0.000 1.097 135 M CB -2.403 30.192 32.600 -0.009 0.000 1.315 135 M HN 0.019 nan 8.290 nan 0.000 0.406 136 P HA -0.187 nan 4.420 nan 0.000 0.215 136 P C 1.681 179.018 177.300 0.062 0.000 1.157 136 P CA 1.156 64.277 63.100 0.034 0.000 0.874 136 P CB -0.421 31.305 31.700 0.043 0.000 0.790 137 F N 0.121 120.036 119.950 -0.057 0.000 2.126 137 F HA -0.194 4.333 4.527 0.000 0.000 0.299 137 F C 1.804 177.559 175.800 -0.074 0.000 1.096 137 F CA 1.474 59.438 58.000 -0.060 0.000 1.255 137 F CB -1.073 37.889 39.000 -0.063 0.000 0.997 137 F HN -0.240 nan 8.300 nan 0.000 0.479 138 L N 0.518 121.627 121.223 -0.190 0.000 2.056 138 L HA -0.179 4.161 4.340 0.000 0.000 0.207 138 L C 2.193 178.899 176.870 -0.272 0.000 1.078 138 L CA 1.669 56.329 54.840 -0.300 0.000 0.749 138 L CB -1.286 40.690 42.059 -0.138 0.000 0.901 138 L HN 0.113 nan 8.230 nan 0.000 0.433 139 D N -0.964 119.337 120.400 -0.166 0.000 2.221 139 D HA -0.227 4.413 4.640 0.000 0.000 0.204 139 D C 1.828 178.018 176.300 -0.183 0.000 0.982 139 D CA 1.168 55.082 54.000 -0.145 0.000 0.857 139 D CB -0.065 40.688 40.800 -0.079 0.000 0.934 139 D HN 0.536 nan 8.370 nan 0.000 0.475 140 N N -0.082 118.495 118.700 -0.204 0.000 2.176 140 N HA -0.103 4.637 4.740 0.000 0.000 0.187 140 N C 1.554 176.877 175.510 -0.311 0.000 1.043 140 N CA 0.378 53.316 53.050 -0.188 0.000 0.851 140 N CB 0.298 38.717 38.487 -0.114 0.000 1.018 140 N HN -0.067 nan 8.380 nan 0.000 0.436 141 Q N 0.300 119.813 119.800 -0.478 0.000 2.378 141 Q HA 0.018 4.358 4.340 0.000 0.000 0.205 141 Q C 1.854 177.444 176.000 -0.684 0.000 0.954 141 Q CA 0.580 56.066 55.803 -0.529 0.000 0.901 141 Q CB 0.479 28.817 28.738 -0.668 0.000 0.981 141 Q HN 0.348 nan 8.270 nan 0.000 0.483 142 V N 0.690 120.209 119.914 -0.658 0.000 3.085 142 V HA 0.047 4.167 4.120 0.000 0.000 0.245 142 V C 1.080 176.704 176.094 -0.783 0.000 1.114 142 V CA 0.751 62.659 62.300 -0.654 0.000 1.108 142 V CB 0.117 31.715 31.823 -0.375 0.000 0.798 142 V HN 0.284 nan 8.190 nan 0.000 0.471 143 N N -0.886 117.443 118.700 -0.617 0.000 2.200 143 N HA 0.193 4.933 4.740 0.000 0.000 0.224 143 N C 0.685 176.036 175.510 -0.265 0.000 1.179 143 N CA 0.091 52.903 53.050 -0.398 0.000 0.877 143 N CB 1.071 39.452 38.487 -0.178 0.000 1.072 143 N HN 0.302 nan 8.380 nan 0.000 0.519 144 F N 0.124 120.004 119.950 -0.116 0.000 2.454 144 F HA -0.385 4.142 4.527 0.000 0.000 0.636 144 F C 0.580 176.340 175.800 -0.067 0.000 0.602 144 F CA 1.519 59.464 58.000 -0.093 0.000 1.049 144 F CB -1.291 37.657 39.000 -0.085 0.000 1.471 144 F HN 0.108 nan 8.300 nan 0.000 0.254 145 Y N 1.039 121.419 120.300 0.133 0.000 2.387 145 Y HA 0.590 5.140 4.550 0.000 0.000 0.336 145 Y C 0.116 176.097 175.900 0.135 0.000 1.067 145 Y CA -1.199 56.977 58.100 0.128 0.000 1.114 145 Y CB 0.928 39.436 38.460 0.081 0.000 1.208 145 Y HN 0.070 nan 8.280 nan 0.000 0.458 146 L N 4.234 125.360 121.223 -0.162 0.000 2.426 146 L HA 0.238 4.578 4.340 0.000 0.000 0.271 146 L C 0.532 177.632 176.870 0.383 0.000 1.169 146 L CA -0.317 54.589 54.840 0.109 0.000 0.836 146 L CB 0.493 42.552 42.059 0.001 0.000 1.112 146 L HN 0.694 nan 8.230 nan 0.000 0.465 147 S N 1.250 117.105 115.700 0.259 0.000 2.693 147 S HA 0.190 4.660 4.470 0.000 0.000 0.276 147 S C 0.820 175.513 174.600 0.155 0.000 1.192 147 S CA -0.689 57.634 58.200 0.205 0.000 0.994 147 S CB 1.847 65.088 63.200 0.068 0.000 1.012 147 S HN 0.435 nan 8.310 nan 0.000 0.550 148 V N 1.061 120.789 119.914 -0.309 0.000 2.407 148 V HA -0.137 3.983 4.120 0.000 0.000 0.248 148 V C 2.215 178.257 176.094 -0.087 0.000 1.055 148 V CA 2.426 64.451 62.300 -0.460 0.000 1.049 148 V CB -1.178 30.122 31.823 -0.873 0.000 0.662 148 V HN 0.934 nan 8.190 nan 0.000 0.455 149 E N 0.087 120.244 120.200 -0.071 0.000 2.077 149 E HA -0.226 4.124 4.350 0.000 0.000 0.193 149 E C 2.127 178.740 176.600 0.022 0.000 0.989 149 E CA 1.518 57.909 56.400 -0.015 0.000 0.800 149 E CB -0.268 29.422 29.700 -0.016 0.000 0.746 149 E HN 0.693 nan 8.360 nan 0.000 0.452 150 E N 0.116 120.341 120.200 0.042 0.000 2.152 150 E HA -0.074 4.276 4.350 0.000 0.000 0.192 150 E C 1.771 178.410 176.600 0.066 0.000 0.983 150 E CA 0.535 56.965 56.400 0.050 0.000 0.818 150 E CB 0.029 29.762 29.700 0.054 0.000 0.758 150 E HN 0.084 nan 8.360 nan 0.000 0.467 151 V N 0.679 120.666 119.914 0.122 0.000 2.453 151 V HA -0.184 3.936 4.120 0.000 0.000 0.247 151 V C 2.264 178.426 176.094 0.115 0.000 1.048 151 V CA 1.523 63.914 62.300 0.152 0.000 1.049 151 V CB -0.374 31.644 31.823 0.325 0.000 0.672 151 V HN 0.330 nan 8.190 nan 0.000 0.457 152 I N -0.496 120.130 120.570 0.093 0.000 2.493 152 I HA -0.211 3.959 4.170 0.000 0.000 0.254 152 I C 2.441 178.554 176.117 -0.007 0.000 1.160 152 I CA 1.323 62.651 61.300 0.047 0.000 1.445 152 I CB -0.346 37.678 38.000 0.041 0.000 1.086 152 I HN 0.317 nan 8.210 nan 0.000 0.433 153 K N 1.002 121.408 120.400 0.010 0.000 1.973 153 K HA -0.101 4.219 4.320 0.000 0.000 0.210 153 K C 2.067 178.700 176.600 0.054 0.000 1.045 153 K CA 1.219 57.508 56.287 0.002 0.000 0.937 153 K CB -0.329 32.183 32.500 0.020 0.000 0.721 153 K HN 0.203 nan 8.250 nan 0.000 0.438 154 L N 1.246 122.521 121.223 0.088 0.000 2.137 154 L HA -0.246 4.094 4.340 0.000 0.000 0.213 154 L C 2.366 179.374 176.870 0.228 0.000 1.085 154 L CA 0.909 55.850 54.840 0.169 0.000 0.760 154 L CB -0.671 41.409 42.059 0.035 0.000 0.893 154 L HN 0.050 nan 8.230 nan 0.000 0.434 155 V N -0.331 119.676 119.914 0.154 0.000 2.255 155 V HA -0.238 3.882 4.120 0.000 0.000 0.243 155 V C 2.574 178.807 176.094 0.232 0.000 1.038 155 V CA 1.700 64.128 62.300 0.213 0.000 1.008 155 V CB -0.546 31.346 31.823 0.114 0.000 0.645 155 V HN 0.403 nan 8.190 nan 0.000 0.449 156 R N 0.094 120.609 120.500 0.024 0.000 2.091 156 R HA -0.179 4.161 4.340 0.000 0.000 0.238 156 R C 2.047 178.368 176.300 0.035 0.000 1.136 156 R CA 1.831 57.894 56.100 -0.062 0.000 0.959 156 R CB -0.493 29.639 30.300 -0.280 0.000 0.856 156 R HN 0.495 nan 8.270 nan 0.000 0.437 157 D N -0.056 120.370 120.400 0.042 0.000 2.178 157 D HA -0.062 4.578 4.640 0.000 0.000 0.202 157 D C 1.888 178.144 176.300 -0.074 0.000 0.974 157 D CA 1.057 55.053 54.000 -0.006 0.000 0.841 157 D CB -0.128 40.696 40.800 0.040 0.000 0.953 157 D HN 0.009 nan 8.370 nan 0.000 0.478 158 S N -0.342 115.399 115.700 0.068 0.000 2.368 158 S HA -0.102 4.368 4.470 0.000 0.000 0.225 158 S C 1.676 176.172 174.600 -0.174 0.000 1.030 158 S CA 0.699 58.873 58.200 -0.042 0.000 0.999 158 S CB -0.169 63.117 63.200 0.144 0.000 0.844 158 S HN 0.186 nan 8.310 nan 0.000 0.459 159 F N 1.845 121.760 119.950 -0.058 0.000 2.149 159 F HA -0.054 4.473 4.527 0.000 0.000 0.294 159 F C 2.936 178.696 175.800 -0.066 0.000 1.095 159 F CA 1.405 59.372 58.000 -0.055 0.000 1.276 159 F CB -1.323 37.652 39.000 -0.042 0.000 1.023 159 F HN 0.236 nan 8.300 nan 0.000 0.480 160 T N -2.952 111.650 114.554 0.081 0.000 2.759 160 T HA -0.181 4.169 4.350 0.000 0.000 0.269 160 T C 2.109 176.785 174.700 -0.040 0.000 1.042 160 T CA 1.677 63.785 62.100 0.014 0.000 1.140 160 T CB -0.823 68.035 68.868 -0.017 0.000 0.864 160 T HN 0.131 nan 8.240 nan 0.000 0.455 161 S N 1.893 117.530 115.700 -0.105 0.000 2.355 161 S HA 0.187 4.657 4.470 0.000 0.000 0.222 161 S C 2.696 177.225 174.600 -0.119 0.000 1.031 161 S CA 0.829 58.941 58.200 -0.147 0.000 0.993 161 S CB -0.847 62.192 63.200 -0.269 0.000 0.859 161 S HN 0.756 nan 8.310 nan 0.000 0.453 162 A N 1.502 124.231 122.820 -0.151 0.000 1.908 162 A HA -0.134 4.186 4.320 0.000 0.000 0.218 162 A C 2.290 179.857 177.584 -0.029 0.000 1.181 162 A CA 2.092 54.050 52.037 -0.130 0.000 0.627 162 A CB -1.439 17.396 19.000 -0.275 0.000 0.818 162 A HN 0.477 nan 8.150 nan 0.000 0.445 163 T N 0.118 114.668 114.554 -0.006 0.000 2.759 163 T HA -0.144 4.206 4.350 0.000 0.000 0.269 163 T C 1.781 176.503 174.700 0.037 0.000 1.042 163 T CA 1.537 63.663 62.100 0.044 0.000 1.140 163 T CB -0.238 68.664 68.868 0.057 0.000 0.864 163 T HN 0.512 nan 8.240 nan 0.000 0.455 164 E N 1.118 121.322 120.200 0.007 0.000 2.031 164 E HA -0.045 4.305 4.350 0.000 0.000 0.193 164 E C 2.303 178.907 176.600 0.007 0.000 0.994 164 E CA 0.952 57.352 56.400 0.001 0.000 0.800 164 E CB -0.108 29.578 29.700 -0.023 0.000 0.752 164 E HN 0.298 nan 8.360 nan 0.000 0.447 165 R N 0.086 120.590 120.500 0.006 0.000 2.317 165 R HA 0.114 4.454 4.340 0.000 0.000 0.208 165 R C 0.204 176.517 176.300 0.022 0.000 0.914 165 R CA 0.106 56.209 56.100 0.006 0.000 1.060 165 R CB -0.225 30.071 30.300 -0.007 0.000 1.015 165 R HN 0.219 nan 8.270 nan 0.000 0.498 166 H N 0.322 119.380 119.070 -0.020 0.000 2.589 166 H HA 0.202 4.758 4.556 0.000 0.000 0.335 166 H C 1.443 176.777 175.328 0.010 0.000 1.019 166 H CA -0.362 55.679 56.048 -0.011 0.000 1.213 166 H CB 1.073 30.817 29.762 -0.030 0.000 1.472 166 H HN -0.027 nan 8.280 nan 0.000 0.508 167 I N 0.850 121.405 120.570 -0.024 0.000 3.176 167 I HA -0.048 4.122 4.170 0.000 0.000 0.275 167 I C 0.516 176.729 176.117 0.161 0.000 1.298 167 I CA 0.933 62.275 61.300 0.070 0.000 1.445 167 I CB 0.058 38.084 38.000 0.043 0.000 1.075 167 I HN 0.549 nan 8.210 nan 0.000 0.482 168 Q N 0.935 120.955 119.800 0.366 0.000 2.247 168 Q HA 0.337 4.677 4.340 0.000 0.000 0.211 168 Q C -0.233 175.860 176.000 0.156 0.000 0.861 168 Q CA -0.073 55.884 55.803 0.256 0.000 0.949 168 Q CB 1.571 30.473 28.738 0.273 0.000 1.115 168 Q HN 0.390 nan 8.270 nan 0.000 0.507 169 V N 0.188 120.198 119.914 0.161 0.000 2.495 169 V HA 0.830 4.950 4.120 0.000 0.000 0.298 169 V C 0.371 176.536 176.094 0.118 0.000 1.031 169 V CA -0.256 62.102 62.300 0.097 0.000 0.871 169 V CB 1.457 33.299 31.823 0.031 0.000 0.988 169 V HN 0.409 nan 8.190 nan 0.000 0.432 170 G N 2.453 111.333 108.800 0.133 0.000 2.368 170 G HA2 0.388 4.348 3.960 0.000 0.000 0.269 170 G HA3 0.388 4.348 3.960 0.000 0.000 0.269 170 G C -0.535 174.446 174.900 0.135 0.000 1.291 170 G CA 0.324 45.499 45.100 0.124 0.000 0.903 170 G HN 0.516 nan 8.290 nan 0.000 0.483 171 D N -1.218 119.257 120.400 0.124 0.000 3.737 171 D HA -0.164 4.476 4.640 0.000 0.000 0.202 171 D C 0.881 177.296 176.300 0.193 0.000 1.425 171 D CA 3.688 57.779 54.000 0.151 0.000 2.310 171 D CB -1.307 39.592 40.800 0.166 0.000 1.268 171 D HN 1.969 nan 8.370 nan 0.000 0.410 172 G N -0.635 108.291 108.800 0.210 0.000 2.579 172 G HA2 0.496 4.456 3.960 0.000 0.000 0.292 172 G HA3 0.496 4.456 3.960 0.000 0.000 0.292 172 G C -2.238 172.762 174.900 0.165 0.000 1.484 172 G CA -0.337 44.901 45.100 0.230 0.000 0.813 172 G HN 0.266 nan 8.290 nan 0.000 0.515 173 L N 0.495 121.695 121.223 -0.039 0.000 2.343 173 L HA 0.797 5.137 4.340 0.000 0.000 0.278 173 L C -0.317 176.610 176.870 0.095 0.000 0.996 173 L CA -0.839 53.938 54.840 -0.105 0.000 0.831 173 L CB 1.692 43.595 42.059 -0.260 0.000 1.232 173 L HN 0.653 nan 8.230 nan 0.000 0.413 174 E N 5.100 125.381 120.200 0.136 0.000 2.133 174 E HA 0.610 4.960 4.350 0.000 0.000 0.274 174 E C -1.372 175.245 176.600 0.028 0.000 0.930 174 E CA -0.410 56.119 56.400 0.215 0.000 0.770 174 E CB 1.071 30.871 29.700 0.167 0.000 1.104 174 E HN 0.679 nan 8.360 nan 0.000 0.403 175 I N 4.683 125.295 120.570 0.071 0.000 2.465 175 I HA 0.308 4.478 4.170 0.000 0.000 0.291 175 I C -1.094 175.056 176.117 0.056 0.000 1.014 175 I CA -1.120 60.205 61.300 0.040 0.000 1.093 175 I CB 1.401 39.448 38.000 0.078 0.000 1.267 175 I HN 0.410 nan 8.210 nan 0.000 0.431 176 L N 6.950 128.199 121.223 0.043 0.000 2.313 176 L HA 0.522 4.862 4.340 0.000 0.000 0.283 176 L C -0.662 176.258 176.870 0.083 0.000 1.013 176 L CA -0.247 54.624 54.840 0.053 0.000 0.816 176 L CB 1.518 43.597 42.059 0.033 0.000 1.236 176 L HN 0.353 nan 8.230 nan 0.000 0.419 177 I N 3.974 124.599 120.570 0.093 0.000 2.378 177 I HA 0.446 4.616 4.170 0.000 0.000 0.291 177 I C -0.399 175.793 176.117 0.124 0.000 0.992 177 I CA -0.483 60.896 61.300 0.132 0.000 1.154 177 I CB 1.856 39.928 38.000 0.119 0.000 1.315 177 I HN 0.101 nan 8.210 nan 0.000 0.448 178 V N 5.679 125.685 119.914 0.155 0.000 2.398 178 V HA 0.733 4.853 4.120 0.000 0.000 0.286 178 V C 0.272 176.464 176.094 0.164 0.000 1.026 178 V CA -0.278 62.099 62.300 0.129 0.000 0.868 178 V CB 1.495 33.379 31.823 0.102 0.000 0.982 178 V HN 0.947 nan 8.190 nan 0.000 0.443 179 T N 1.676 116.303 114.554 0.122 0.000 2.804 179 T HA 0.594 4.944 4.350 0.000 0.000 0.290 179 T C -0.297 174.452 174.700 0.081 0.000 1.099 179 T CA -1.090 61.081 62.100 0.120 0.000 1.011 179 T CB 1.817 70.739 68.868 0.089 0.000 1.291 179 T HN 0.660 nan 8.240 nan 0.000 0.523 183 G N 0.336 109.161 108.800 0.042 0.000 2.270 183 G HA2 0.112 4.072 3.960 0.000 0.000 0.268 183 G HA3 0.112 4.072 3.960 0.000 0.000 0.268 183 G C -1.612 173.320 174.900 0.052 0.000 1.312 183 G CA -0.312 44.814 45.100 0.043 0.000 1.050 183 G HN 0.130 nan 8.290 nan 0.000 0.474 184 V N 1.083 121.026 119.914 0.049 0.000 2.384 184 V HA 0.769 4.889 4.120 0.000 0.000 0.287 184 V C 0.479 176.599 176.094 0.045 0.000 1.020 184 V CA -0.507 61.826 62.300 0.054 0.000 0.850 184 V CB 1.389 33.246 31.823 0.057 0.000 0.987 184 V HN 0.877 nan 8.190 nan 0.000 0.436 185 R N 3.634 124.163 120.500 0.048 0.000 2.670 185 R HA 0.639 4.979 4.340 0.000 0.000 0.289 185 R C -0.924 175.401 176.300 0.042 0.000 0.965 185 R CA -0.817 55.305 56.100 0.037 0.000 0.899 185 R CB 1.840 32.159 30.300 0.031 0.000 1.173 185 R HN 0.680 nan 8.270 nan 0.000 0.456 186 K N 2.038 122.458 120.400 0.033 0.000 2.207 186 K HA 0.321 4.641 4.320 0.000 0.000 0.255 186 K C -1.009 175.611 176.600 0.033 0.000 0.941 186 K CA -0.625 55.685 56.287 0.038 0.000 0.825 186 K CB 2.119 34.638 32.500 0.032 0.000 1.119 186 K HN 0.501 nan 8.250 nan 0.000 0.430 187 E N 1.782 122.013 120.200 0.051 0.000 2.266 187 E HA 0.368 4.718 4.350 0.000 0.000 0.268 187 E C -1.633 174.981 176.600 0.023 0.000 0.879 187 E CA -0.841 55.554 56.400 -0.009 0.000 0.762 187 E CB 2.004 31.738 29.700 0.057 0.000 1.199 187 E HN 0.297 nan 8.360 nan 0.000 0.422 188 F N 2.774 122.515 119.950 -0.347 0.000 2.547 188 F HA 0.476 5.003 4.527 0.000 0.000 0.316 188 F C -1.869 173.647 175.800 -0.473 0.000 1.121 188 F CA -0.578 57.267 58.000 -0.258 0.000 0.911 188 F CB 0.944 39.861 39.000 -0.138 0.000 1.179 188 F HN 0.365 nan 8.300 nan 0.000 0.443 189 Y N 3.206 122.928 120.300 -0.963 0.000 2.536 189 Y HA 0.447 4.998 4.550 0.000 0.000 0.347 189 Y C 0.076 175.354 175.900 -1.036 0.000 1.000 189 Y CA -1.100 56.530 58.100 -0.785 0.000 1.051 189 Y CB 1.450 39.687 38.460 -0.372 0.000 1.259 189 Y HN 0.467 nan 8.280 nan 0.000 0.468 190 E N 2.132 122.065 120.200 -0.445 0.000 2.345 190 E HA 0.516 4.866 4.350 0.000 0.000 0.259 190 E C -1.026 175.517 176.600 -0.095 0.000 1.117 190 E CA -0.346 55.904 56.400 -0.250 0.000 0.913 190 E CB 1.372 31.019 29.700 -0.088 0.000 1.057 190 E HN 0.501 nan 8.360 nan 0.000 0.432 191 L N 0.783 121.999 121.223 -0.012 0.000 2.376 191 L HA 0.365 4.705 4.340 0.000 0.000 0.258 191 L C -0.188 176.711 176.870 0.048 0.000 1.013 191 L CA -1.018 53.840 54.840 0.029 0.000 0.822 191 L CB 1.962 44.063 42.059 0.069 0.000 1.388 191 L HN 0.262 nan 8.230 nan 0.000 0.413 192 K N 0.747 121.174 120.400 0.045 0.000 2.524 192 K HA 0.028 4.348 4.320 0.000 0.000 0.279 192 K C 0.346 176.982 176.600 0.061 0.000 0.993 192 K CA 0.340 56.654 56.287 0.046 0.000 1.030 192 K CB 0.553 33.075 32.500 0.037 0.000 0.891 192 K HN 0.413 nan 8.250 nan 0.000 0.488 193 R N 1.668 122.203 120.500 0.059 0.000 2.356 193 R HA -0.022 4.318 4.340 0.000 0.000 0.234 193 R C 0.244 176.582 176.300 0.063 0.000 0.929 193 R CA -0.014 56.127 56.100 0.068 0.000 1.084 193 R CB -0.054 30.286 30.300 0.067 0.000 1.105 193 R HN 0.692 nan 8.270 nan 0.000 0.515 194 D N 0.000 120.434 120.400 0.056 0.000 6.856 194 D HA 0.000 4.640 4.640 0.000 0.000 0.175 194 D CA 0.000 54.031 54.000 0.052 0.000 0.868 194 D CB 0.000 40.824 40.800 0.040 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683