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 2zcy_1_Z 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 0.000 176.067 176.000 0.111 0.000 1.003 -9 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 -9 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 -8 F N 2.939 122.870 119.950 -0.031 0.000 2.445 -8 F HA 0.361 4.888 4.527 -0.000 0.000 0.359 -8 F C -0.043 175.727 175.800 -0.051 0.000 1.101 -8 F CA -0.129 57.850 58.000 -0.035 0.000 1.177 -8 F CB 0.323 39.302 39.000 -0.036 0.000 1.110 -8 F HN 0.481 nan 8.300 nan 0.000 0.522 -7 N N 8.248 126.517 118.700 -0.718 0.000 2.457 -7 N HA 0.294 5.034 4.740 -0.000 0.000 0.250 -7 N C -1.864 172.929 175.510 -1.196 0.000 0.982 -7 N CA -1.826 50.799 53.050 -0.708 0.000 0.941 -7 N CB 1.255 39.535 38.487 -0.345 0.000 1.120 -7 N HN 0.394 nan 8.380 nan 0.000 0.505 -6 P HA -0.044 nan 4.420 nan 0.000 0.242 -6 P C -0.812 176.042 177.300 -0.744 0.000 1.197 -6 P CA 0.647 63.228 63.100 -0.865 0.000 0.765 -6 P CB 0.065 31.437 31.700 -0.547 0.000 0.936 -5 Y N -0.382 119.545 120.300 -0.622 0.000 2.509 -5 Y HA 0.658 5.208 4.550 -0.000 0.000 0.341 -5 Y C 1.096 176.445 175.900 -0.918 0.000 1.038 -5 Y CA -0.859 56.631 58.100 -1.017 0.000 1.089 -5 Y CB 2.278 40.202 38.460 -0.894 0.000 1.241 -5 Y HN -0.145 nan 8.280 nan 0.000 0.468 -4 G N 0.297 108.495 108.800 -1.002 0.000 2.708 -4 G HA2 0.420 4.380 3.960 -0.000 0.000 0.289 -4 G HA3 0.420 4.380 3.960 -0.000 0.000 0.289 -4 G C -2.299 172.600 174.900 -0.002 0.000 1.416 -4 G CA -0.612 44.312 45.100 -0.293 0.000 0.829 -4 G HN 0.422 nan 8.290 nan 0.000 0.480 -3 D N -1.120 119.361 120.400 0.135 0.000 2.549 -3 D HA 0.304 4.944 4.640 -0.000 0.000 0.251 -3 D C -0.180 176.235 176.300 0.191 0.000 1.153 -3 D CA -0.642 53.486 54.000 0.212 0.000 0.861 -3 D CB 1.343 42.230 40.800 0.145 0.000 1.207 -3 D HN 0.230 nan 8.370 nan 0.000 0.543 -2 N N 2.018 120.848 118.700 0.218 0.000 2.251 -2 N HA 0.412 5.152 4.740 -0.000 0.000 0.217 -2 N C 0.710 176.281 175.510 0.102 0.000 1.124 -2 N CA 0.058 53.198 53.050 0.150 0.000 0.843 -2 N CB 1.031 39.606 38.487 0.147 0.000 1.024 -2 N HN 0.632 nan 8.380 nan 0.000 0.501 2 T N 0.487 115.061 114.554 0.033 0.000 2.137 2 T HA 0.036 4.386 4.350 -0.000 0.000 0.617 2 T C -0.851 173.939 174.700 0.150 0.000 1.157 2 T CA -0.321 61.779 62.100 0.001 0.000 2.705 2 T CB -0.399 68.394 68.868 -0.125 0.000 1.947 2 T HN 0.381 nan 8.240 nan 0.000 0.423 3 I N 0.354 120.989 120.570 0.108 0.000 2.957 3 I HA 0.993 5.163 4.170 -0.000 0.000 0.310 3 I C -1.316 174.906 176.117 0.175 0.000 1.063 3 I CA -1.493 59.924 61.300 0.196 0.000 1.033 3 I CB 2.046 40.120 38.000 0.122 0.000 1.230 3 I HN 0.597 nan 8.210 nan 0.000 0.447 4 L N 2.513 123.881 121.223 0.241 0.000 2.472 4 L HA 0.916 5.256 4.340 -0.000 0.000 0.260 4 L C -0.830 176.128 176.870 0.147 0.000 0.963 4 L CA -0.038 54.914 54.840 0.186 0.000 0.829 4 L CB 2.100 44.334 42.059 0.291 0.000 1.348 4 L HN 0.910 nan 8.230 nan 0.000 0.408 5 G N 4.876 113.733 108.800 0.095 0.000 2.707 5 G HA2 0.700 4.660 3.960 -0.000 0.000 0.299 5 G HA3 0.700 4.660 3.960 -0.000 0.000 0.299 5 G C -1.587 173.335 174.900 0.037 0.000 1.442 5 G CA -0.311 44.831 45.100 0.071 0.000 1.009 5 G HN 0.573 nan 8.290 nan 0.000 0.515 6 I N 1.331 121.921 120.570 0.035 0.000 2.582 6 I HA 0.609 4.779 4.170 -0.000 0.000 0.292 6 I C 0.202 176.265 176.117 -0.091 0.000 1.066 6 I CA -1.015 60.282 61.300 -0.006 0.000 1.053 6 I CB 2.500 40.527 38.000 0.045 0.000 1.241 6 I HN 0.582 nan 8.210 nan 0.000 0.421 7 A N 4.097 126.806 122.820 -0.185 0.000 2.292 7 A HA 0.841 5.161 4.320 -0.000 0.000 0.319 7 A C 0.108 177.326 177.584 -0.609 0.000 1.206 7 A CA -0.319 51.494 52.037 -0.374 0.000 0.835 7 A CB 0.942 19.751 19.000 -0.317 0.000 1.164 7 A HN 0.836 nan 8.150 nan 0.000 0.505 8 G N 0.248 108.372 108.800 -1.128 0.000 2.642 8 G HA2 0.506 4.466 3.960 -0.000 0.000 0.291 8 G HA3 0.506 4.466 3.960 -0.000 0.000 0.291 8 G C -0.331 174.139 174.900 -0.717 0.000 1.345 8 G CA -0.533 43.809 45.100 -1.264 0.000 1.043 8 G HN 0.821 nan 8.290 nan 0.000 0.528 9 E N -0.077 119.922 120.200 -0.334 0.000 2.316 9 E HA 0.414 4.764 4.350 -0.000 0.000 0.275 9 E C 1.104 177.646 176.600 -0.097 0.000 1.029 9 E CA 0.211 56.495 56.400 -0.193 0.000 0.871 9 E CB 0.147 29.831 29.700 -0.027 0.000 1.022 9 E HN 0.881 nan 8.360 nan 0.000 0.418 10 G N 3.287 112.095 108.800 0.014 0.000 3.170 10 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.953 10 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.953 10 G C -0.072 174.828 174.900 -0.000 0.000 1.460 10 G CA 0.373 45.483 45.100 0.015 0.000 1.081 10 G HN 0.612 nan 8.290 nan 0.000 0.542 11 F N -0.236 119.706 119.950 -0.013 0.000 2.364 11 F HA 0.874 5.401 4.527 -0.000 0.000 0.316 11 F C 0.346 176.143 175.800 -0.005 0.000 1.133 11 F CA -0.581 57.420 58.000 0.002 0.000 1.051 11 F CB 1.177 40.185 39.000 0.014 0.000 1.342 11 F HN 1.228 nan 8.300 nan 0.000 0.507 12 A N 0.072 122.929 122.820 0.062 0.000 2.608 12 A HA 0.609 4.929 4.320 -0.000 0.000 0.292 12 A C -0.371 177.323 177.584 0.183 0.000 1.066 12 A CA -0.099 51.904 52.037 -0.056 0.000 0.676 12 A CB 1.070 20.033 19.000 -0.062 0.000 1.277 12 A HN 1.701 nan 8.150 nan 0.000 0.413 13 V N -1.244 118.754 119.914 0.140 0.000 3.177 13 V HA 0.284 4.404 4.120 -0.000 0.000 0.220 13 V C 1.723 177.882 176.094 0.108 0.000 1.395 13 V CA 1.371 63.766 62.300 0.158 0.000 1.317 13 V CB -1.166 30.779 31.823 0.204 0.000 1.148 13 V HN 1.065 nan 8.190 nan 0.000 0.499 14 K N 1.699 122.197 120.400 0.162 0.000 2.805 14 K HA -0.320 4.000 4.320 -0.000 0.000 0.196 14 K C 0.663 177.188 176.600 -0.124 0.000 0.828 14 K CA 3.183 59.510 56.287 0.066 0.000 0.918 14 K CB -0.634 31.886 32.500 0.033 0.000 1.449 14 K HN 2.010 nan 8.250 nan 0.000 0.571 15 A N -2.968 119.902 122.820 0.083 0.000 2.446 15 A HA 0.426 4.746 4.320 -0.000 0.000 0.663 15 A C -0.284 177.328 177.584 0.046 0.000 0.232 15 A CA -0.273 51.769 52.037 0.008 0.000 0.157 15 A CB -0.929 18.038 19.000 -0.054 0.000 3.812 15 A HN 0.881 nan 8.150 nan 0.000 0.534 16 G N 0.817 109.550 108.800 -0.111 0.000 2.732 16 G HA2 0.709 4.669 3.960 -0.000 0.000 0.296 16 G HA3 0.709 4.669 3.960 -0.000 0.000 0.296 16 G C -1.065 173.779 174.900 -0.094 0.000 1.448 16 G CA 0.290 45.399 45.100 0.015 0.000 0.911 16 G HN 1.627 nan 8.290 nan 0.000 0.528 17 D N -0.406 120.057 120.400 0.104 0.000 2.360 17 D HA 0.329 4.969 4.640 -0.000 0.000 0.242 17 D C 1.207 177.538 176.300 0.053 0.000 1.184 17 D CA 0.133 54.183 54.000 0.083 0.000 0.930 17 D CB 1.029 41.959 40.800 0.217 0.000 1.161 17 D HN 0.480 nan 8.370 nan 0.000 0.447 18 T N -3.309 111.298 114.554 0.088 0.000 3.214 18 T HA 0.134 4.484 4.350 -0.000 0.000 0.264 18 T C 0.634 175.357 174.700 0.039 0.000 1.012 18 T CA -0.713 61.404 62.100 0.028 0.000 0.901 18 T CB -0.129 68.813 68.868 0.125 0.000 1.070 18 T HN 0.462 nan 8.240 nan 0.000 0.561 19 R N 1.717 122.259 120.500 0.069 0.000 2.368 19 R HA 0.413 4.753 4.340 -0.000 0.000 0.302 19 R C -0.944 175.386 176.300 0.050 0.000 1.002 19 R CA -0.582 55.561 56.100 0.071 0.000 0.929 19 R CB 0.544 30.897 30.300 0.089 0.000 1.073 19 R HN 0.190 nan 8.270 nan 0.000 0.464 20 N N 4.864 123.593 118.700 0.048 0.000 2.354 20 N HA 0.304 5.044 4.740 -0.000 0.000 0.287 20 N C -1.178 174.367 175.510 0.059 0.000 1.016 20 N CA -0.528 52.551 53.050 0.048 0.000 0.871 20 N CB 1.268 39.776 38.487 0.036 0.000 1.299 20 N HN 0.585 nan 8.380 nan 0.000 0.482 21 I N -0.470 120.139 120.570 0.064 0.000 3.239 21 I HA 0.684 4.854 4.170 -0.000 0.000 0.314 21 I C -0.645 175.514 176.117 0.069 0.000 1.126 21 I CA -0.534 60.803 61.300 0.061 0.000 0.973 21 I CB 2.069 40.095 38.000 0.044 0.000 1.252 21 I HN 0.259 nan 8.210 nan 0.000 0.463 22 T N 2.463 117.054 114.554 0.060 0.000 3.186 22 T HA 0.414 4.764 4.350 -0.000 0.000 0.320 22 T C -0.871 173.858 174.700 0.048 0.000 0.955 22 T CA -0.106 62.034 62.100 0.066 0.000 1.030 22 T CB 0.235 69.154 68.868 0.084 0.000 1.013 22 T HN 0.909 nan 8.240 nan 0.000 0.454 23 D N 1.403 121.807 120.400 0.008 0.000 3.798 23 D HA -0.217 4.423 4.640 -0.000 0.000 0.150 23 D C 0.251 176.469 176.300 -0.136 0.000 0.953 23 D CA 1.498 55.483 54.000 -0.025 0.000 1.089 23 D CB -0.706 40.161 40.800 0.112 0.000 0.535 23 D HN 0.671 nan 8.370 nan 0.000 0.563 24 Y N 0.493 120.818 120.300 0.042 0.000 2.571 24 Y HA 0.433 4.983 4.550 -0.000 0.000 0.275 24 Y C 0.907 176.833 175.900 0.043 0.000 1.179 24 Y CA 0.160 58.284 58.100 0.039 0.000 1.242 24 Y CB 0.803 39.280 38.460 0.028 0.000 1.126 24 Y HN -0.057 nan 8.280 nan 0.000 0.524 25 S N 0.222 116.007 115.700 0.142 0.000 2.578 25 S HA 0.586 5.056 4.470 -0.000 0.000 0.301 25 S C -0.437 174.213 174.600 0.083 0.000 1.091 25 S CA -0.595 57.670 58.200 0.110 0.000 1.032 25 S CB 0.758 64.017 63.200 0.098 0.000 1.064 25 S HN 0.096 nan 8.310 nan 0.000 0.508 26 I N 3.807 124.424 120.570 0.078 0.000 2.331 26 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 26 I C 0.611 176.769 176.117 0.068 0.000 0.998 26 I CA -0.528 60.815 61.300 0.072 0.000 1.267 26 I CB 1.278 39.322 38.000 0.074 0.000 1.386 26 I HN 0.627 nan 8.210 nan 0.000 0.476 27 N N 2.858 121.598 118.700 0.065 0.000 2.336 27 N HA -0.006 4.734 4.740 -0.000 0.000 0.177 27 N C 0.317 175.862 175.510 0.058 0.000 1.018 27 N CA 0.548 53.635 53.050 0.061 0.000 0.878 27 N CB 0.402 38.925 38.487 0.061 0.000 0.997 27 N HN 0.583 nan 8.380 nan 0.000 0.433 28 S N -1.035 114.701 115.700 0.061 0.000 2.542 28 S HA 0.375 4.845 4.470 -0.000 0.000 0.276 28 S C -0.197 174.452 174.600 0.081 0.000 1.148 28 S CA -0.691 57.549 58.200 0.066 0.000 0.886 28 S CB 1.252 64.483 63.200 0.050 0.000 1.109 28 S HN 0.031 nan 8.310 nan 0.000 0.458 29 R N 1.298 121.864 120.500 0.111 0.000 2.300 29 R HA 0.175 4.515 4.340 -0.000 0.000 0.199 29 R C -0.712 175.720 176.300 0.220 0.000 0.920 29 R CA 0.417 56.604 56.100 0.145 0.000 1.046 29 R CB 0.249 30.634 30.300 0.141 0.000 0.984 29 R HN 0.577 nan 8.270 nan 0.000 0.493 30 Y N 0.715 121.039 120.300 0.040 0.000 2.359 30 Y HA 0.247 4.797 4.550 -0.000 0.000 0.336 30 Y C -1.579 174.320 175.900 -0.002 0.000 1.098 30 Y CA -1.234 56.873 58.100 0.012 0.000 1.272 30 Y CB 1.108 39.539 38.460 -0.049 0.000 1.112 30 Y HN -0.193 nan 8.280 nan 0.000 0.481 31 E N 7.371 127.312 120.200 -0.432 0.000 2.460 31 E HA 0.483 4.833 4.350 -0.000 0.000 0.249 31 E C -2.906 173.438 176.600 -0.426 0.000 0.962 31 E CA -2.487 53.715 56.400 -0.331 0.000 0.787 31 E CB 1.202 30.836 29.700 -0.110 0.000 1.341 31 E HN 0.292 nan 8.360 nan 0.000 0.407 32 P HA -0.058 nan 4.420 nan 0.000 0.263 32 P C -0.267 176.788 177.300 -0.408 0.000 1.168 32 P CA 0.461 63.249 63.100 -0.520 0.000 0.759 32 P CB 0.676 32.132 31.700 -0.407 0.000 0.782 33 K N 1.587 121.705 120.400 -0.469 0.000 2.491 33 K HA 0.179 4.499 4.320 -0.000 0.000 0.211 33 K C -0.564 175.773 176.600 -0.439 0.000 1.210 33 K CA 0.134 56.236 56.287 -0.309 0.000 1.003 33 K CB 0.842 33.275 32.500 -0.112 0.000 1.009 33 K HN 0.178 nan 8.250 nan 0.000 0.577 34 V N 2.687 122.220 119.914 -0.634 0.000 2.417 34 V HA 0.462 4.582 4.120 -0.000 0.000 0.291 34 V C -0.954 174.752 176.094 -0.647 0.000 1.024 34 V CA -0.692 61.363 62.300 -0.409 0.000 0.861 34 V CB 0.966 32.684 31.823 -0.175 0.000 0.985 34 V HN 0.034 nan 8.190 nan 0.000 0.436 35 F N 1.747 121.706 119.950 0.015 0.000 2.522 35 F HA 0.518 5.045 4.527 -0.000 0.000 0.324 35 F C 0.137 175.960 175.800 0.038 0.000 1.077 35 F CA -0.914 57.098 58.000 0.020 0.000 0.944 35 F CB 1.495 40.501 39.000 0.010 0.000 1.175 35 F HN 0.403 nan 8.300 nan 0.000 0.468 36 D N 0.846 121.377 120.400 0.218 0.000 2.313 36 D HA 0.235 4.875 4.640 -0.000 0.000 0.239 36 D C -0.081 176.301 176.300 0.138 0.000 1.142 36 D CA -0.274 53.812 54.000 0.142 0.000 0.847 36 D CB 1.131 41.988 40.800 0.096 0.000 1.082 36 D HN 0.574 nan 8.370 nan 0.000 0.480 37 C N 3.285 122.663 119.300 0.129 0.000 2.855 37 C HA 0.676 5.136 4.460 -0.000 0.000 0.279 37 C C 1.126 176.117 174.990 0.002 0.000 1.270 37 C CA 0.188 59.245 59.018 0.065 0.000 1.702 37 C CB -1.208 26.613 27.740 0.134 0.000 1.949 37 C HN 0.877 nan 8.230 nan 0.000 0.618 38 G N 0.939 109.763 108.800 0.040 0.000 2.655 38 G HA2 0.039 3.999 3.960 -0.000 0.000 0.680 38 G HA3 0.039 3.999 3.960 -0.000 0.000 0.680 38 G C -0.490 174.445 174.900 0.058 0.000 1.302 38 G CA -0.193 44.931 45.100 0.039 0.000 0.872 38 G HN 0.158 nan 8.290 nan 0.000 0.540 39 D N -0.067 120.379 120.400 0.076 0.000 2.782 39 D HA -0.214 4.426 4.640 -0.000 0.000 0.231 39 D C 0.910 177.250 176.300 0.066 0.000 1.163 39 D CA 1.864 55.912 54.000 0.080 0.000 0.680 39 D CB -1.357 39.503 40.800 0.100 0.000 1.062 39 D HN 1.181 nan 8.370 nan 0.000 0.425 40 N N -1.179 117.559 118.700 0.063 0.000 2.740 40 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 40 N C -0.584 174.974 175.510 0.081 0.000 1.062 40 N CA 0.407 53.497 53.050 0.067 0.000 0.704 40 N CB -0.384 38.140 38.487 0.061 0.000 0.968 40 N HN 0.350 nan 8.380 nan 0.000 0.547 41 I N 1.263 121.891 120.570 0.097 0.000 2.406 41 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 41 I C 0.581 176.781 176.117 0.139 0.000 0.999 41 I CA -0.801 60.574 61.300 0.125 0.000 1.124 41 I CB 1.423 39.535 38.000 0.188 0.000 1.289 41 I HN -0.166 nan 8.210 nan 0.000 0.441 42 V N 4.868 124.855 119.914 0.121 0.000 2.555 42 V HA 0.793 4.913 4.120 -0.000 0.000 0.302 42 V C -0.353 175.808 176.094 0.112 0.000 1.038 42 V CA -0.673 61.699 62.300 0.120 0.000 0.887 42 V CB 2.156 34.035 31.823 0.094 0.000 0.991 42 V HN 0.896 nan 8.190 nan 0.000 0.434 43 M N 3.520 123.199 119.600 0.131 0.000 2.575 43 M HA 0.815 5.295 4.480 -0.000 0.000 0.284 43 M C -1.456 174.924 176.300 0.133 0.000 1.253 43 M CA -0.260 55.094 55.300 0.090 0.000 0.861 43 M CB 2.430 35.039 32.600 0.016 0.000 1.733 43 M HN 0.908 nan 8.290 nan 0.000 0.462 44 S N 2.083 117.835 115.700 0.086 0.000 2.649 44 S HA 0.790 5.260 4.470 -0.000 0.000 0.274 44 S C -1.546 173.089 174.600 0.058 0.000 1.176 44 S CA -0.310 57.952 58.200 0.105 0.000 0.988 44 S CB 1.561 64.803 63.200 0.071 0.000 1.071 44 S HN 0.971 nan 8.310 nan 0.000 0.478 45 A N 4.954 127.801 122.820 0.045 0.000 2.412 45 A HA 0.481 4.801 4.320 -0.000 0.000 0.334 45 A C 0.105 177.714 177.584 0.043 0.000 1.419 45 A CA -0.663 51.373 52.037 -0.001 0.000 0.930 45 A CB -0.060 18.887 19.000 -0.088 0.000 1.149 45 A HN 0.840 nan 8.150 nan 0.000 0.515 46 N N 1.635 120.376 118.700 0.069 0.000 2.493 46 N HA 0.554 5.294 4.740 -0.000 0.000 0.275 46 N C 0.856 176.421 175.510 0.092 0.000 1.186 46 N CA 1.051 54.147 53.050 0.075 0.000 0.978 46 N CB 1.143 39.668 38.487 0.064 0.000 1.184 46 N HN 0.823 nan 8.380 nan 0.000 0.487 47 G N 1.790 110.653 108.800 0.105 0.000 2.039 47 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.207 47 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.207 47 G C -1.082 174.002 174.900 0.306 0.000 1.133 47 G CA -0.503 44.693 45.100 0.160 0.000 1.296 47 G HN 0.525 nan 8.290 nan 0.000 0.459 48 F N 3.916 123.998 119.950 0.221 0.000 2.375 48 F HA 0.743 5.270 4.527 -0.000 0.000 0.362 48 F C 1.447 177.343 175.800 0.161 0.000 1.129 48 F CA -0.316 57.831 58.000 0.245 0.000 1.154 48 F CB 0.888 40.118 39.000 0.384 0.000 1.205 48 F HN 0.870 nan 8.300 nan 0.000 0.513 49 A N 5.652 128.426 122.820 -0.075 0.000 1.903 49 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 49 A C 2.379 179.729 177.584 -0.389 0.000 1.191 49 A CA 2.318 54.247 52.037 -0.180 0.000 0.638 49 A CB -1.301 17.654 19.000 -0.074 0.000 0.823 49 A HN 0.981 nan 8.150 nan 0.000 0.451 50 A N -0.317 122.014 122.820 -0.815 0.000 1.883 50 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 50 A C 1.843 179.162 177.584 -0.441 0.000 1.186 50 A CA 2.160 53.809 52.037 -0.647 0.000 0.624 50 A CB -0.716 17.805 19.000 -0.798 0.000 0.822 50 A HN 0.486 nan 8.150 nan 0.000 0.444 51 D N -0.638 119.469 120.400 -0.489 0.000 2.117 51 D HA -0.037 4.603 4.640 -0.000 0.000 0.198 51 D C 2.142 178.336 176.300 -0.177 0.000 0.982 51 D CA 1.418 55.384 54.000 -0.056 0.000 0.828 51 D CB -0.780 40.227 40.800 0.346 0.000 0.967 51 D HN 0.413 nan 8.370 nan 0.000 0.464 52 G N 0.827 109.540 108.800 -0.145 0.000 2.440 52 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 52 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 52 G C 1.288 176.082 174.900 -0.178 0.000 1.154 52 G CA 1.011 46.034 45.100 -0.128 0.000 0.767 52 G HN 0.157 nan 8.290 nan 0.000 0.552 53 D N 0.917 121.208 120.400 -0.181 0.000 2.117 53 D HA 0.023 4.663 4.640 -0.000 0.000 0.198 53 D C 2.826 178.987 176.300 -0.231 0.000 0.982 53 D CA 1.162 55.037 54.000 -0.209 0.000 0.828 53 D CB -0.581 40.116 40.800 -0.172 0.000 0.967 53 D HN 0.297 nan 8.370 nan 0.000 0.464 54 A N 0.720 123.408 122.820 -0.220 0.000 1.908 54 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 54 A C 2.142 179.544 177.584 -0.303 0.000 1.181 54 A CA 1.144 53.061 52.037 -0.201 0.000 0.627 54 A CB -0.760 18.171 19.000 -0.114 0.000 0.818 54 A HN 0.237 nan 8.150 nan 0.000 0.445 55 L N -0.178 120.752 121.223 -0.489 0.000 2.005 55 L HA -0.102 4.237 4.340 -0.000 0.000 0.207 55 L C 2.468 179.181 176.870 -0.261 0.000 1.072 55 L CA 1.972 56.496 54.840 -0.526 0.000 0.744 55 L CB -0.630 41.048 42.059 -0.635 0.000 0.895 55 L HN 0.162 nan 8.230 nan 0.000 0.433 56 V N -0.090 119.687 119.914 -0.229 0.000 2.282 56 V HA -0.378 3.742 4.120 -0.000 0.000 0.249 56 V C 2.663 178.679 176.094 -0.129 0.000 1.057 56 V CA 2.274 64.484 62.300 -0.150 0.000 1.032 56 V CB -0.714 30.942 31.823 -0.280 0.000 0.645 56 V HN 0.505 nan 8.190 nan 0.000 0.447 57 K N -0.258 120.028 120.400 -0.189 0.000 2.020 57 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 57 K C 2.401 178.951 176.600 -0.084 0.000 1.050 57 K CA 1.983 58.182 56.287 -0.147 0.000 0.929 57 K CB -0.196 32.220 32.500 -0.140 0.000 0.714 57 K HN 0.227 nan 8.250 nan 0.000 0.443 58 R N -0.705 119.753 120.500 -0.070 0.000 2.096 58 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 58 R C 2.133 178.447 176.300 0.022 0.000 1.127 58 R CA 1.632 57.720 56.100 -0.020 0.000 0.968 58 R CB -0.314 29.973 30.300 -0.022 0.000 0.861 58 R HN 0.244 nan 8.270 nan 0.000 0.440 59 F N 1.241 121.108 119.950 -0.138 0.000 2.128 59 F HA -0.066 4.461 4.527 -0.000 0.000 0.295 59 F C 1.687 177.424 175.800 -0.104 0.000 1.100 59 F CA 1.464 59.385 58.000 -0.133 0.000 1.260 59 F CB -0.135 38.758 39.000 -0.177 0.000 1.009 59 F HN -0.164 nan 8.300 nan 0.000 0.476 60 K N 0.205 120.437 120.400 -0.279 0.000 2.063 60 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 60 K C 2.147 178.574 176.600 -0.289 0.000 1.048 60 K CA 1.482 57.553 56.287 -0.359 0.000 0.928 60 K CB -0.534 31.855 32.500 -0.185 0.000 0.713 60 K HN 0.343 nan 8.250 nan 0.000 0.442 61 N N 0.487 119.101 118.700 -0.144 0.000 2.188 61 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 61 N C 1.785 177.324 175.510 0.050 0.000 1.018 61 N CA 1.123 54.168 53.050 -0.007 0.000 0.858 61 N CB 0.037 38.569 38.487 0.075 0.000 0.989 61 N HN 0.005 nan 8.380 nan 0.000 0.426 62 S N -0.138 115.519 115.700 -0.070 0.000 2.368 62 S HA -0.045 4.425 4.470 -0.000 0.000 0.225 62 S C 2.065 176.577 174.600 -0.146 0.000 1.030 62 S CA 0.979 59.154 58.200 -0.042 0.000 0.999 62 S CB -0.220 62.946 63.200 -0.058 0.000 0.844 62 S HN 0.196 nan 8.310 nan 0.000 0.459 63 V N 2.100 121.750 119.914 -0.440 0.000 2.295 63 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 63 V C 2.502 178.294 176.094 -0.504 0.000 1.049 63 V CA 2.192 64.172 62.300 -0.533 0.000 1.024 63 V CB -0.678 30.753 31.823 -0.654 0.000 0.648 63 V HN 0.527 nan 8.190 nan 0.000 0.447 64 K N -1.141 119.028 120.400 -0.384 0.000 2.074 64 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 64 K C 1.945 178.178 176.600 -0.613 0.000 1.048 64 K CA 2.360 58.356 56.287 -0.485 0.000 0.926 64 K CB -0.295 31.938 32.500 -0.446 0.000 0.713 64 K HN 0.545 nan 8.250 nan 0.000 0.444 65 W N -0.360 120.812 121.300 -0.213 0.000 2.518 65 W HA -0.072 4.588 4.660 -0.000 0.000 0.273 65 W C 1.995 178.512 176.519 -0.004 0.000 1.247 65 W CA 0.506 57.846 57.345 -0.009 0.000 1.288 65 W CB -0.367 29.136 29.460 0.072 0.000 1.107 65 W HN 0.182 nan 8.180 nan 0.000 0.586 66 Y N 0.433 120.699 120.300 -0.056 0.000 2.165 66 Y HA -0.329 4.221 4.550 -0.000 0.000 0.286 66 Y C 2.619 178.485 175.900 -0.057 0.000 1.155 66 Y CA 2.213 60.260 58.100 -0.088 0.000 1.164 66 Y CB -0.722 37.596 38.460 -0.236 0.000 0.978 66 Y HN -0.047 nan 8.280 nan 0.000 0.513 67 H N -1.229 117.819 119.070 -0.036 0.000 2.299 67 H HA -0.146 4.410 4.556 -0.000 0.000 0.302 67 H C 2.204 177.481 175.328 -0.084 0.000 1.078 67 H CA 1.723 57.692 56.048 -0.132 0.000 1.323 67 H CB -1.084 28.538 29.762 -0.233 0.000 1.381 67 H HN 0.302 nan 8.280 nan 0.000 0.498 68 F N 1.812 121.749 119.950 -0.022 0.000 2.063 68 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 68 F C 1.755 177.538 175.800 -0.027 0.000 1.109 68 F CA 1.249 59.197 58.000 -0.085 0.000 1.212 68 F CB -0.780 38.081 39.000 -0.232 0.000 0.973 68 F HN 0.135 nan 8.300 nan 0.000 0.480 69 D N 0.002 120.529 120.400 0.213 0.000 2.355 69 D HA -0.082 4.558 4.640 -0.000 0.000 0.253 69 D C 0.054 176.325 176.300 -0.048 0.000 1.187 69 D CA 0.435 54.488 54.000 0.089 0.000 0.900 69 D CB -1.182 39.675 40.800 0.094 0.000 0.915 69 D HN 0.398 nan 8.370 nan 0.000 0.516 70 N N 1.164 119.851 118.700 -0.022 0.000 2.990 70 N HA -0.008 4.732 4.740 -0.000 0.000 0.288 70 N C -0.579 174.925 175.510 -0.009 0.000 1.624 70 N CA -0.324 52.724 53.050 -0.004 0.000 0.961 70 N CB 0.438 38.918 38.487 -0.011 0.000 1.259 70 N HN -0.168 nan 8.380 nan 0.000 0.489 71 D N 0.705 121.105 120.400 -0.001 0.000 2.913 71 D HA -0.242 4.398 4.640 -0.000 0.000 0.228 71 D C 0.158 176.455 176.300 -0.006 0.000 1.180 71 D CA 1.193 55.126 54.000 -0.111 0.000 0.761 71 D CB -0.307 40.363 40.800 -0.216 0.000 1.085 71 D HN 0.588 nan 8.370 nan 0.000 0.420 72 K N 1.279 121.745 120.400 0.110 0.000 2.451 72 K HA -0.000 4.319 4.320 -0.000 0.000 0.280 72 K C 0.457 177.277 176.600 0.366 0.000 1.020 72 K CA -0.153 56.227 56.287 0.154 0.000 1.008 72 K CB 0.655 33.202 32.500 0.078 0.000 0.917 72 K HN -0.022 nan 8.250 nan 0.000 0.478 73 K N 4.291 124.844 120.400 0.257 0.000 2.448 73 K HA -0.016 4.304 4.320 -0.000 0.000 0.278 73 K C -0.514 176.236 176.600 0.250 0.000 1.009 73 K CA -0.394 56.046 56.287 0.256 0.000 0.995 73 K CB 0.409 32.988 32.500 0.131 0.000 0.917 73 K HN 0.443 nan 8.250 nan 0.000 0.481 74 L N 5.181 126.458 121.223 0.090 0.000 2.295 74 L HA 0.146 4.486 4.340 -0.000 0.000 0.288 74 L C -0.422 176.385 176.870 -0.105 0.000 1.079 74 L CA 0.301 54.994 54.840 -0.246 0.000 0.830 74 L CB 0.526 42.287 42.059 -0.496 0.000 1.200 74 L HN 0.739 nan 8.230 nan 0.000 0.438 75 S N 3.705 119.364 115.700 -0.070 0.000 2.563 75 S HA 0.003 4.473 4.470 -0.000 0.000 0.284 75 S C 1.346 175.911 174.600 -0.058 0.000 1.331 75 S CA -0.349 57.836 58.200 -0.024 0.000 1.047 75 S CB 0.540 63.742 63.200 0.003 0.000 0.859 75 S HN 0.692 nan 8.310 nan 0.000 0.514 76 I N 2.416 122.969 120.570 -0.028 0.000 2.208 76 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 76 I C 2.272 178.235 176.117 -0.257 0.000 1.097 76 I CA 1.842 63.096 61.300 -0.077 0.000 1.363 76 I CB -0.902 37.116 38.000 0.031 0.000 1.051 76 I HN 0.921 nan 8.210 nan 0.000 0.413 77 N N -0.406 118.198 118.700 -0.160 0.000 2.166 77 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 77 N C 1.718 177.114 175.510 -0.191 0.000 1.019 77 N CA 1.806 54.736 53.050 -0.200 0.000 0.856 77 N CB -0.814 37.697 38.487 0.041 0.000 0.993 77 N HN 0.320 nan 8.380 nan 0.000 0.426 78 S N 1.027 116.651 115.700 -0.127 0.000 2.383 78 S HA 0.095 4.565 4.470 -0.000 0.000 0.227 78 S C 2.268 176.779 174.600 -0.149 0.000 1.026 78 S CA 0.898 59.029 58.200 -0.115 0.000 0.981 78 S CB -0.365 62.757 63.200 -0.130 0.000 0.818 78 S HN 0.650 nan 8.310 nan 0.000 0.472 79 A N 1.842 124.565 122.820 -0.162 0.000 1.883 79 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 79 A C 2.380 179.811 177.584 -0.254 0.000 1.186 79 A CA 1.792 53.777 52.037 -0.085 0.000 0.624 79 A CB -1.203 17.796 19.000 -0.002 0.000 0.822 79 A HN 0.514 nan 8.150 nan 0.000 0.444 80 A N -0.229 122.356 122.820 -0.391 0.000 1.908 80 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 80 A C 2.192 179.475 177.584 -0.501 0.000 1.181 80 A CA 2.318 54.069 52.037 -0.477 0.000 0.627 80 A CB -0.456 17.958 19.000 -0.977 0.000 0.818 80 A HN 0.476 nan 8.150 nan 0.000 0.445 81 R N 0.577 120.897 120.500 -0.300 0.000 2.115 81 R HA -0.071 4.269 4.340 -0.000 0.000 0.230 81 R C 1.914 178.240 176.300 0.043 0.000 1.111 81 R CA 1.919 57.985 56.100 -0.056 0.000 0.976 81 R CB -0.912 29.439 30.300 0.086 0.000 0.870 81 R HN 0.734 nan 8.270 nan 0.000 0.445 82 N N -0.243 118.439 118.700 -0.029 0.000 2.142 82 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 82 N C 1.384 176.888 175.510 -0.011 0.000 1.023 82 N CA 1.306 54.374 53.050 0.030 0.000 0.852 82 N CB 0.084 38.604 38.487 0.055 0.000 0.998 82 N HN 0.154 nan 8.380 nan 0.000 0.424 83 I N 1.750 122.188 120.570 -0.220 0.000 2.208 83 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 83 I C 2.558 178.532 176.117 -0.238 0.000 1.097 83 I CA 1.196 62.236 61.300 -0.434 0.000 1.363 83 I CB -1.446 35.914 38.000 -1.068 0.000 1.051 83 I HN 0.392 nan 8.210 nan 0.000 0.413 84 Q N 0.561 120.314 119.800 -0.079 0.000 2.061 84 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 84 Q C 2.278 178.301 176.000 0.039 0.000 0.984 84 Q CA 1.990 57.838 55.803 0.075 0.000 0.846 84 Q CB -0.119 28.718 28.738 0.165 0.000 0.902 84 Q HN 0.535 nan 8.270 nan 0.000 0.421 85 H N -0.127 118.980 119.070 0.062 0.000 2.423 85 H HA -0.039 4.517 4.556 -0.000 0.000 0.297 85 H C 1.900 177.282 175.328 0.090 0.000 1.075 85 H CA 1.402 57.504 56.048 0.090 0.000 1.342 85 H CB 0.060 29.860 29.762 0.063 0.000 1.395 85 H HN 0.215 nan 8.280 nan 0.000 0.530 86 L N -0.353 120.957 121.223 0.144 0.000 2.017 86 L HA -0.188 4.151 4.340 -0.000 0.000 0.208 86 L C 2.004 178.972 176.870 0.162 0.000 1.073 86 L CA 1.102 56.018 54.840 0.127 0.000 0.745 86 L CB -0.348 41.742 42.059 0.050 0.000 0.894 86 L HN 0.279 nan 8.230 nan 0.000 0.432 87 L N -1.900 119.389 121.223 0.110 0.000 2.005 87 L HA -0.254 4.086 4.340 -0.000 0.000 0.207 87 L C 2.525 179.417 176.870 0.037 0.000 1.072 87 L CA 1.322 56.238 54.840 0.128 0.000 0.744 87 L CB -0.686 41.415 42.059 0.070 0.000 0.895 87 L HN 0.136 nan 8.230 nan 0.000 0.433 88 Y N 0.981 121.250 120.300 -0.051 0.000 2.403 88 Y HA -0.177 4.373 4.550 -0.000 0.000 0.291 88 Y C 2.301 178.137 175.900 -0.106 0.000 1.143 88 Y CA 1.166 59.200 58.100 -0.110 0.000 1.257 88 Y CB -0.378 37.993 38.460 -0.149 0.000 0.984 88 Y HN 0.131 nan 8.280 nan 0.000 0.550 89 G N -0.301 108.524 108.800 0.041 0.000 2.450 89 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 89 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 89 G C 1.325 176.167 174.900 -0.097 0.000 1.130 89 G CA 0.677 45.791 45.100 0.024 0.000 0.760 89 G HN 0.320 nan 8.290 nan 0.000 0.557 90 K N 0.015 120.296 120.400 -0.198 0.000 2.814 90 K HA 0.208 4.528 4.320 -0.000 0.000 0.213 90 K C 1.749 178.153 176.600 -0.328 0.000 1.113 90 K CA -0.500 55.625 56.287 -0.270 0.000 1.145 90 K CB 0.599 32.788 32.500 -0.519 0.000 0.948 90 K HN 0.050 nan 8.250 nan 0.000 0.464 91 R N 0.332 120.496 120.500 -0.560 0.000 2.170 91 R HA -0.124 4.216 4.340 -0.000 0.000 0.242 91 R C 0.444 176.282 176.300 -0.769 0.000 1.145 91 R CA 1.754 57.300 56.100 -0.923 0.000 0.984 91 R CB -0.112 29.171 30.300 -1.694 0.000 0.869 91 R HN 0.108 nan 8.270 nan 0.000 0.455 92 F N -1.221 118.677 119.950 -0.088 0.000 2.684 92 F HA 0.343 4.870 4.527 -0.000 0.000 0.298 92 F C -0.250 175.637 175.800 0.144 0.000 1.120 92 F CA -0.397 57.607 58.000 0.007 0.000 1.332 92 F CB 0.491 39.487 39.000 -0.007 0.000 0.986 92 F HN -0.095 nan 8.300 nan 0.000 0.524 93 F N 1.127 121.098 119.950 0.034 0.000 3.009 93 F HA 0.316 4.843 4.527 -0.000 0.000 0.443 93 F C -3.116 172.680 175.800 -0.006 0.000 1.087 93 F CA -2.917 55.115 58.000 0.054 0.000 1.182 93 F CB -0.267 38.742 39.000 0.015 0.000 2.736 93 F HN -0.181 nan 8.300 nan 0.000 0.538 94 P HA 0.008 nan 4.420 nan 0.000 0.267 94 P C -0.806 176.497 177.300 0.005 0.000 1.201 94 P CA 0.628 63.706 63.100 -0.036 0.000 0.775 94 P CB 0.362 32.083 31.700 0.034 0.000 0.854 95 Y N 0.648 120.967 120.300 0.031 0.000 2.486 95 Y HA 0.090 4.640 4.550 -0.000 0.000 0.348 95 Y C 0.857 176.840 175.900 0.138 0.000 1.000 95 Y CA -0.348 57.802 58.100 0.084 0.000 1.253 95 Y CB 0.016 38.471 38.460 -0.008 0.000 1.140 95 Y HN 0.369 nan 8.280 nan 0.000 0.526 96 Y N 5.642 126.109 120.300 0.278 0.000 2.990 96 Y HA 0.288 4.837 4.550 -0.000 0.000 0.360 96 Y C -0.133 175.879 175.900 0.187 0.000 1.130 96 Y CA -0.554 57.597 58.100 0.086 0.000 2.047 96 Y CB -0.705 37.678 38.460 -0.128 0.000 2.189 96 Y HN 0.310 nan 8.280 nan 0.000 0.406 97 V N -0.627 119.309 119.914 0.037 0.000 3.114 97 V HA 0.525 4.645 4.120 -0.000 0.000 0.308 97 V C -1.478 174.597 176.094 -0.032 0.000 1.168 97 V CA -1.151 61.175 62.300 0.043 0.000 1.015 97 V CB 2.100 33.955 31.823 0.053 0.000 1.050 97 V HN 0.268 nan 8.190 nan 0.000 0.433 98 H N 1.229 120.267 119.070 -0.053 0.000 2.685 98 H HA 0.728 5.284 4.556 -0.000 0.000 0.307 98 H C 0.130 175.471 175.328 0.023 0.000 1.017 98 H CA 0.492 56.531 56.048 -0.014 0.000 1.237 98 H CB 1.456 31.198 29.762 -0.034 0.000 1.409 98 H HN 1.100 nan 8.280 nan 0.000 0.488 99 T N 3.466 118.076 114.554 0.094 0.000 2.902 99 T HA 0.714 5.064 4.350 -0.000 0.000 0.283 99 T C -0.227 174.624 174.700 0.252 0.000 1.009 99 T CA -0.579 61.570 62.100 0.081 0.000 1.051 99 T CB 0.478 69.264 68.868 -0.136 0.000 0.999 99 T HN 0.461 nan 8.240 nan 0.000 0.474 100 I N 4.265 124.947 120.570 0.186 0.000 2.769 100 I HA 0.574 4.744 4.170 -0.000 0.000 0.298 100 I C -0.504 175.716 176.117 0.172 0.000 1.128 100 I CA -1.346 60.092 61.300 0.231 0.000 1.031 100 I CB 2.263 40.353 38.000 0.150 0.000 1.235 100 I HN 0.752 nan 8.210 nan 0.000 0.423 101 I N 1.529 122.230 120.570 0.217 0.000 2.934 101 I HA 1.010 5.180 4.170 -0.000 0.000 0.306 101 I C -0.992 175.218 176.117 0.155 0.000 1.110 101 I CA -0.653 60.729 61.300 0.137 0.000 1.019 101 I CB 2.318 40.358 38.000 0.066 0.000 1.227 101 I HN 0.605 nan 8.210 nan 0.000 0.434 102 A N 2.399 125.291 122.820 0.119 0.000 2.539 102 A HA 1.038 5.358 4.320 -0.000 0.000 0.296 102 A C -0.369 177.275 177.584 0.100 0.000 1.073 102 A CA -0.053 52.050 52.037 0.110 0.000 0.700 102 A CB 1.600 20.650 19.000 0.083 0.000 1.296 102 A HN 1.537 nan 8.150 nan 0.000 0.405 103 G N -0.696 108.157 108.800 0.089 0.000 2.364 103 G HA2 0.523 4.483 3.960 -0.000 0.000 0.286 103 G HA3 0.523 4.483 3.960 -0.000 0.000 0.286 103 G C -1.903 173.031 174.900 0.057 0.000 1.241 103 G CA -0.589 44.558 45.100 0.078 0.000 0.887 103 G HN 0.950 nan 8.290 nan 0.000 0.484 104 L N 1.579 122.835 121.223 0.056 0.000 2.346 104 L HA 0.472 4.812 4.340 -0.000 0.000 0.274 104 L C -0.185 176.714 176.870 0.049 0.000 1.007 104 L CA -1.115 53.747 54.840 0.037 0.000 0.818 104 L CB 1.908 43.990 42.059 0.038 0.000 1.284 104 L HN 0.812 nan 8.230 nan 0.000 0.424 105 D N 0.435 120.858 120.400 0.039 0.000 2.414 105 D HA -0.002 4.638 4.640 -0.000 0.000 0.259 105 D C 0.266 176.590 176.300 0.039 0.000 1.269 105 D CA -0.492 53.540 54.000 0.053 0.000 1.028 105 D CB 0.523 41.350 40.800 0.045 0.000 1.093 105 D HN 0.465 nan 8.370 nan 0.000 0.545 106 E N -0.309 119.916 120.200 0.041 0.000 2.381 106 E HA 0.000 4.350 4.350 -0.000 0.000 0.198 106 E C -0.625 175.991 176.600 0.026 0.000 1.204 106 E CA 0.100 56.522 56.400 0.035 0.000 0.998 106 E CB -0.345 29.378 29.700 0.038 0.000 1.080 106 E HN 0.167 nan 8.360 nan 0.000 0.481 107 K N -2.109 118.278 120.400 -0.023 0.000 7.455 107 K HA -0.096 4.224 4.320 -0.000 0.000 0.613 107 K C 0.118 176.663 176.600 -0.093 0.000 2.565 107 K CA 0.696 56.941 56.287 -0.070 0.000 1.987 107 K CB -1.323 31.124 32.500 -0.089 0.000 2.328 107 K HN 0.318 nan 8.250 nan 0.000 0.309 108 G N 0.254 108.947 108.800 -0.179 0.000 2.441 108 G HA2 0.512 4.472 3.960 -0.000 0.000 0.243 108 G HA3 0.512 4.472 3.960 -0.000 0.000 0.243 108 G C -0.410 174.381 174.900 -0.181 0.000 1.281 108 G CA 0.325 45.297 45.100 -0.214 0.000 0.854 108 G HN 0.816 nan 8.290 nan 0.000 0.560 109 A N 1.222 123.982 122.820 -0.100 0.000 2.449 109 A HA 0.747 5.067 4.320 -0.000 0.000 0.302 109 A C -1.035 176.533 177.584 -0.026 0.000 1.048 109 A CA -0.516 51.477 52.037 -0.073 0.000 0.708 109 A CB 2.194 21.223 19.000 0.049 0.000 1.274 109 A HN 1.087 nan 8.150 nan 0.000 0.410 110 V N 1.933 121.780 119.914 -0.111 0.000 2.638 110 V HA 0.523 4.642 4.120 -0.000 0.000 0.306 110 V C -1.529 174.473 176.094 -0.153 0.000 1.052 110 V CA -0.365 61.907 62.300 -0.046 0.000 0.885 110 V CB 1.518 33.299 31.823 -0.069 0.000 0.999 110 V HN 0.826 nan 8.190 nan 0.000 0.424 111 Y N 2.105 122.380 120.300 -0.042 0.000 2.425 111 Y HA 0.671 5.221 4.550 -0.000 0.000 0.344 111 Y C 0.388 176.200 175.900 -0.145 0.000 0.969 111 Y CA -0.511 57.510 58.100 -0.132 0.000 1.052 111 Y CB 2.543 40.908 38.460 -0.158 0.000 1.215 111 Y HN 0.688 nan 8.280 nan 0.000 0.451 112 S N 2.209 117.821 115.700 -0.146 0.000 2.542 112 S HA 0.844 5.314 4.470 -0.000 0.000 0.293 112 S C -1.386 173.057 174.600 -0.262 0.000 1.089 112 S CA -0.739 57.436 58.200 -0.042 0.000 0.961 112 S CB 1.453 64.665 63.200 0.022 0.000 1.062 112 S HN 0.331 nan 8.310 nan 0.000 0.483 113 F N 1.142 121.126 119.950 0.056 0.000 2.579 113 F HA 0.603 5.130 4.527 -0.000 0.000 0.324 113 F C 0.337 176.101 175.800 -0.059 0.000 1.058 113 F CA -1.042 56.980 58.000 0.037 0.000 0.944 113 F CB 1.120 40.110 39.000 -0.016 0.000 1.245 113 F HN 0.768 nan 8.300 nan 0.000 0.477 114 D N 0.802 121.262 120.400 0.099 0.000 2.437 114 D HA 0.338 4.978 4.640 -0.000 0.000 0.259 114 D C -2.285 173.910 176.300 -0.174 0.000 1.118 114 D CA -2.098 51.822 54.000 -0.133 0.000 1.017 114 D CB 1.334 42.101 40.800 -0.055 0.000 1.120 114 D HN 0.127 nan 8.370 nan 0.000 0.541 115 P HA -0.146 nan 4.420 nan 0.000 0.217 115 P C 1.076 178.337 177.300 -0.065 0.000 1.151 115 P CA 1.761 64.740 63.100 -0.202 0.000 0.849 115 P CB 0.104 31.677 31.700 -0.212 0.000 0.787 116 V N -6.183 113.708 119.914 -0.038 0.000 3.271 116 V HA 0.658 4.778 4.120 -0.000 0.000 0.327 116 V C 1.228 177.405 176.094 0.138 0.000 1.389 116 V CA 0.319 62.607 62.300 -0.020 0.000 1.156 116 V CB -0.374 31.369 31.823 -0.133 0.000 1.103 116 V HN 0.309 nan 8.190 nan 0.000 0.453 117 G N -0.080 108.817 108.800 0.161 0.000 2.201 117 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.212 117 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.212 117 G C 0.368 175.462 174.900 0.323 0.000 0.994 117 G CA 0.153 45.416 45.100 0.271 0.000 0.644 117 G HN 0.942 nan 8.290 nan 0.000 0.508 118 S N 0.782 116.601 115.700 0.197 0.000 2.537 118 S HA 0.573 5.043 4.470 -0.000 0.000 0.286 118 S C 0.007 174.692 174.600 0.141 0.000 1.299 118 S CA 0.521 58.789 58.200 0.113 0.000 1.067 118 S CB -0.012 63.208 63.200 0.034 0.000 0.864 118 S HN 1.497 nan 8.310 nan 0.000 0.494 119 Y N 1.596 121.836 120.300 -0.100 0.000 2.615 119 Y HA 0.808 5.358 4.550 -0.000 0.000 0.341 119 Y C -0.908 174.869 175.900 -0.206 0.000 1.089 119 Y CA -1.106 56.822 58.100 -0.288 0.000 1.049 119 Y CB 1.151 39.213 38.460 -0.662 0.000 1.296 119 Y HN 0.678 nan 8.280 nan 0.000 0.470 120 E N 2.006 122.114 120.200 -0.153 0.000 2.380 120 E HA 0.346 4.696 4.350 -0.000 0.000 0.281 120 E C -1.899 174.564 176.600 -0.228 0.000 0.999 120 E CA -1.119 55.160 56.400 -0.201 0.000 0.800 120 E CB 2.171 31.753 29.700 -0.197 0.000 1.228 120 E HN 0.917 nan 8.360 nan 0.000 0.436 121 R N 2.053 122.325 120.500 -0.380 0.000 2.410 121 R HA 0.345 4.685 4.340 -0.000 0.000 0.288 121 R C -0.665 175.400 176.300 -0.391 0.000 1.051 121 R CA 0.130 55.800 56.100 -0.716 0.000 1.021 121 R CB 0.983 30.765 30.300 -0.863 0.000 1.032 121 R HN 0.689 nan 8.270 nan 0.000 0.481 122 E N 1.348 121.339 120.200 -0.348 0.000 2.458 122 E HA 0.074 4.424 4.350 -0.000 0.000 0.278 122 E C -0.415 176.072 176.600 -0.188 0.000 1.004 122 E CA -0.878 55.394 56.400 -0.214 0.000 0.823 122 E CB 1.505 31.112 29.700 -0.155 0.000 1.396 122 E HN 0.398 nan 8.360 nan 0.000 0.463 123 Q N -0.304 119.415 119.800 -0.135 0.000 2.212 123 Q HA 0.101 4.441 4.340 -0.000 0.000 0.199 123 Q C 0.449 176.393 176.000 -0.092 0.000 0.950 123 Q CA 0.783 56.515 55.803 -0.118 0.000 0.863 123 Q CB -0.010 28.712 28.738 -0.026 0.000 0.944 123 Q HN 0.597 nan 8.270 nan 0.000 0.465 124 C N -1.847 117.406 119.300 -0.077 0.000 3.285 124 C HA 0.904 5.364 4.460 -0.000 0.000 0.325 124 C C -1.295 173.667 174.990 -0.047 0.000 1.304 124 C CA -1.367 57.619 59.018 -0.054 0.000 1.319 124 C CB 2.118 29.827 27.740 -0.052 0.000 1.640 124 C HN 0.304 nan 8.230 nan 0.000 0.477 125 R N 1.145 121.633 120.500 -0.020 0.000 2.764 125 R HA 0.682 5.022 4.340 -0.000 0.000 0.250 125 R C -1.328 174.978 176.300 0.010 0.000 1.122 125 R CA 0.549 56.642 56.100 -0.012 0.000 1.022 125 R CB 0.803 31.096 30.300 -0.012 0.000 1.266 125 R HN 2.114 nan 8.270 nan 0.000 0.454 126 A N 1.937 124.755 122.820 -0.004 0.000 2.324 126 A HA 0.883 5.203 4.320 -0.000 0.000 0.330 126 A C -0.396 177.179 177.584 -0.015 0.000 1.165 126 A CA -0.229 51.800 52.037 -0.015 0.000 0.813 126 A CB 1.557 20.524 19.000 -0.055 0.000 1.197 126 A HN 0.937 nan 8.150 nan 0.000 0.484 127 G N -0.460 108.333 108.800 -0.012 0.000 2.682 127 G HA2 0.798 4.758 3.960 -0.000 0.000 0.300 127 G HA3 0.798 4.758 3.960 -0.000 0.000 0.300 127 G C -0.085 174.778 174.900 -0.063 0.000 1.391 127 G CA 0.163 45.251 45.100 -0.019 0.000 0.990 127 G HN 2.238 nan 8.290 nan 0.000 0.501 128 G N -0.279 108.436 108.800 -0.141 0.000 2.352 128 G HA2 0.409 4.369 3.960 -0.000 0.000 0.324 128 G HA3 0.409 4.369 3.960 -0.000 0.000 0.324 128 G C 1.163 175.946 174.900 -0.194 0.000 1.249 128 G CA 0.633 45.644 45.100 -0.149 0.000 1.053 128 G HN 1.885 nan 8.290 nan 0.000 0.492 129 A N -0.583 122.108 122.820 -0.215 0.000 1.892 129 A HA 0.294 4.614 4.320 -0.000 0.000 0.218 129 A C 2.572 179.885 177.584 -0.452 0.000 1.188 129 A CA 3.684 55.520 52.037 -0.335 0.000 0.631 129 A CB -0.821 17.891 19.000 -0.480 0.000 0.822 129 A HN 2.426 nan 8.150 nan 0.000 0.447 130 A N -1.194 121.355 122.820 -0.450 0.000 2.415 130 A HA 0.616 4.936 4.320 -0.000 0.000 0.248 130 A C 1.897 179.361 177.584 -0.199 0.000 1.299 130 A CA 1.004 52.851 52.037 -0.318 0.000 0.899 130 A CB -0.676 18.124 19.000 -0.334 0.000 0.997 130 A HN 0.941 nan 8.150 nan 0.000 0.506 131 A N 0.857 123.572 122.820 -0.175 0.000 1.917 131 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 131 A C 2.447 179.979 177.584 -0.086 0.000 1.182 131 A CA 2.324 54.286 52.037 -0.126 0.000 0.633 131 A CB -0.944 17.985 19.000 -0.119 0.000 0.819 131 A HN 1.059 nan 8.150 nan 0.000 0.448 132 S N -0.853 114.805 115.700 -0.071 0.000 2.442 132 S HA -0.046 4.424 4.470 -0.000 0.000 0.236 132 S C 1.503 176.084 174.600 -0.031 0.000 1.007 132 S CA 1.490 59.667 58.200 -0.039 0.000 0.965 132 S CB -0.347 62.840 63.200 -0.022 0.000 0.773 132 S HN 0.278 nan 8.310 nan 0.000 0.504 133 L N 0.592 121.787 121.223 -0.048 0.000 2.253 133 L HA 0.255 4.595 4.340 -0.000 0.000 0.205 133 L C 2.289 179.128 176.870 -0.053 0.000 1.078 133 L CA 0.773 55.583 54.840 -0.050 0.000 0.805 133 L CB -0.429 41.592 42.059 -0.064 0.000 0.963 133 L HN 0.250 nan 8.230 nan 0.000 0.459 134 I N -1.476 119.049 120.570 -0.076 0.000 2.277 134 I HA -0.146 4.024 4.170 -0.000 0.000 0.243 134 I C 2.414 178.559 176.117 0.046 0.000 1.094 134 I CA 0.933 62.215 61.300 -0.031 0.000 1.393 134 I CB -0.952 36.974 38.000 -0.123 0.000 1.078 134 I HN 0.215 nan 8.210 nan 0.000 0.417 135 M N 0.787 120.386 119.600 -0.001 0.000 2.088 135 M HA -0.175 4.305 4.480 -0.000 0.000 0.256 135 M C -0.023 176.290 176.300 0.022 0.000 1.071 135 M CA 2.363 57.663 55.300 0.001 0.000 1.097 135 M CB -2.528 30.061 32.600 -0.018 0.000 1.315 135 M HN 0.040 nan 8.290 nan 0.000 0.406 136 P HA -0.208 nan 4.420 nan 0.000 0.216 136 P C 1.666 179.021 177.300 0.092 0.000 1.157 136 P CA 1.268 64.396 63.100 0.047 0.000 0.880 136 P CB -0.395 31.334 31.700 0.048 0.000 0.791 137 F N 0.026 119.949 119.950 -0.046 0.000 2.069 137 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 137 F C 1.860 177.631 175.800 -0.049 0.000 1.113 137 F CA 1.485 59.460 58.000 -0.042 0.000 1.214 137 F CB -1.148 37.824 39.000 -0.048 0.000 0.978 137 F HN -0.247 nan 8.300 nan 0.000 0.474 138 L N 0.540 121.693 121.223 -0.117 0.000 2.083 138 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 138 L C 2.192 178.930 176.870 -0.221 0.000 1.083 138 L CA 1.664 56.360 54.840 -0.239 0.000 0.752 138 L CB -1.407 40.590 42.059 -0.104 0.000 0.899 138 L HN 0.127 nan 8.230 nan 0.000 0.433 139 D N -0.986 119.337 120.400 -0.129 0.000 2.149 139 D HA -0.218 4.422 4.640 -0.000 0.000 0.198 139 D C 1.963 178.178 176.300 -0.142 0.000 0.990 139 D CA 1.188 55.119 54.000 -0.115 0.000 0.839 139 D CB -0.120 40.645 40.800 -0.059 0.000 0.948 139 D HN 0.495 nan 8.370 nan 0.000 0.460 140 N N -0.093 118.524 118.700 -0.138 0.000 2.132 140 N HA -0.115 4.625 4.740 -0.000 0.000 0.187 140 N C 1.519 176.920 175.510 -0.182 0.000 1.038 140 N CA 0.582 53.566 53.050 -0.109 0.000 0.846 140 N CB 0.264 38.726 38.487 -0.041 0.000 1.012 140 N HN 0.000 nan 8.380 nan 0.000 0.429 141 Q N 0.230 119.811 119.800 -0.364 0.000 2.389 141 Q HA 0.033 4.373 4.340 -0.000 0.000 0.204 141 Q C 1.914 177.613 176.000 -0.501 0.000 0.944 141 Q CA 0.531 56.097 55.803 -0.395 0.000 0.908 141 Q CB 0.490 28.829 28.738 -0.664 0.000 1.002 141 Q HN 0.335 nan 8.270 nan 0.000 0.493 142 V N 0.832 120.421 119.914 -0.540 0.000 2.788 142 V HA 0.035 4.155 4.120 -0.000 0.000 0.241 142 V C 1.020 176.615 176.094 -0.832 0.000 1.083 142 V CA 0.783 62.733 62.300 -0.584 0.000 1.103 142 V CB 0.089 31.727 31.823 -0.309 0.000 0.800 142 V HN 0.258 nan 8.190 nan 0.000 0.476 143 N N -0.552 117.780 118.700 -0.613 0.000 2.234 143 N HA 0.186 4.926 4.740 -0.000 0.000 0.227 143 N C 0.676 175.976 175.510 -0.349 0.000 1.151 143 N CA 0.002 52.761 53.050 -0.485 0.000 0.865 143 N CB 0.728 39.085 38.487 -0.217 0.000 1.066 143 N HN 0.291 nan 8.380 nan 0.000 0.515 144 F N 0.022 119.892 119.950 -0.134 0.000 2.017 144 F HA -0.384 4.143 4.527 -0.000 0.000 0.310 144 F C 0.417 176.170 175.800 -0.078 0.000 1.227 144 F CA 1.447 59.381 58.000 -0.110 0.000 1.956 144 F CB -1.321 37.611 39.000 -0.112 0.000 0.710 144 F HN 0.105 nan 8.300 nan 0.000 0.227 145 Y N 1.320 121.705 120.300 0.142 0.000 2.328 145 Y HA 0.547 5.097 4.550 -0.000 0.000 0.337 145 Y C 0.115 176.082 175.900 0.112 0.000 0.966 145 Y CA -1.256 56.901 58.100 0.095 0.000 1.136 145 Y CB 0.807 39.291 38.460 0.040 0.000 1.170 145 Y HN 0.088 nan 8.280 nan 0.000 0.470 146 L N 4.065 125.441 121.223 0.255 0.000 2.543 146 L HA 0.057 4.397 4.340 -0.000 0.000 0.285 146 L C 0.759 177.857 176.870 0.380 0.000 1.236 146 L CA 0.074 55.072 54.840 0.264 0.000 0.871 146 L CB 0.059 42.241 42.059 0.205 0.000 1.121 146 L HN 0.653 nan 8.230 nan 0.000 0.501 147 S N 1.589 117.447 115.700 0.265 0.000 2.652 147 S HA 0.185 4.655 4.470 -0.000 0.000 0.270 147 S C 0.893 175.554 174.600 0.103 0.000 1.243 147 S CA -0.606 57.717 58.200 0.206 0.000 0.999 147 S CB 1.899 65.148 63.200 0.082 0.000 0.973 147 S HN 0.458 nan 8.310 nan 0.000 0.544 148 V N 1.409 121.102 119.914 -0.367 0.000 2.380 148 V HA -0.194 3.926 4.120 -0.000 0.000 0.251 148 V C 2.272 178.260 176.094 -0.178 0.000 1.063 148 V CA 2.655 64.557 62.300 -0.663 0.000 1.055 148 V CB -1.165 30.081 31.823 -0.962 0.000 0.657 148 V HN 0.971 nan 8.190 nan 0.000 0.455 149 E N -0.090 120.046 120.200 -0.107 0.000 2.077 149 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 149 E C 2.171 178.777 176.600 0.011 0.000 0.989 149 E CA 1.509 57.888 56.400 -0.034 0.000 0.800 149 E CB -0.304 29.383 29.700 -0.022 0.000 0.746 149 E HN 0.653 nan 8.360 nan 0.000 0.452 150 E N 0.093 120.316 120.200 0.039 0.000 2.150 150 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 150 E C 1.805 178.452 176.600 0.078 0.000 0.985 150 E CA 0.532 56.969 56.400 0.062 0.000 0.814 150 E CB -0.011 29.738 29.700 0.081 0.000 0.752 150 E HN 0.092 nan 8.360 nan 0.000 0.466 151 V N 0.753 120.738 119.914 0.119 0.000 2.323 151 V HA -0.209 3.911 4.120 -0.000 0.000 0.244 151 V C 2.214 178.371 176.094 0.105 0.000 1.041 151 V CA 1.296 63.688 62.300 0.153 0.000 1.025 151 V CB -0.410 31.602 31.823 0.315 0.000 0.656 151 V HN 0.310 nan 8.190 nan 0.000 0.451 152 I N 0.195 120.806 120.570 0.068 0.000 2.335 152 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 152 I C 2.372 178.482 176.117 -0.012 0.000 1.129 152 I CA 1.681 62.996 61.300 0.025 0.000 1.402 152 I CB -1.218 36.787 38.000 0.007 0.000 1.069 152 I HN 0.407 nan 8.210 nan 0.000 0.424 153 K N 0.538 120.944 120.400 0.009 0.000 2.002 153 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 153 K C 2.185 178.824 176.600 0.065 0.000 1.048 153 K CA 1.087 57.380 56.287 0.009 0.000 0.930 153 K CB -0.249 32.268 32.500 0.029 0.000 0.714 153 K HN 0.257 nan 8.250 nan 0.000 0.438 154 L N 0.957 122.239 121.223 0.099 0.000 2.079 154 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 154 L C 2.413 179.419 176.870 0.226 0.000 1.081 154 L CA 1.018 55.963 54.840 0.175 0.000 0.752 154 L CB -0.674 41.418 42.059 0.055 0.000 0.896 154 L HN 0.034 nan 8.230 nan 0.000 0.433 155 V N -0.078 119.933 119.914 0.161 0.000 2.261 155 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 155 V C 2.626 178.867 176.094 0.244 0.000 1.047 155 V CA 1.823 64.256 62.300 0.223 0.000 1.015 155 V CB -0.632 31.272 31.823 0.135 0.000 0.642 155 V HN 0.430 nan 8.190 nan 0.000 0.446 156 R N -0.074 120.453 120.500 0.044 0.000 2.081 156 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 156 R C 2.089 178.416 176.300 0.046 0.000 1.131 156 R CA 1.761 57.834 56.100 -0.045 0.000 0.960 156 R CB -0.493 29.657 30.300 -0.251 0.000 0.856 156 R HN 0.504 nan 8.270 nan 0.000 0.436 157 D N 0.035 120.471 120.400 0.060 0.000 2.178 157 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 157 D C 1.898 178.169 176.300 -0.048 0.000 0.974 157 D CA 1.077 55.085 54.000 0.014 0.000 0.841 157 D CB -0.117 40.718 40.800 0.058 0.000 0.953 157 D HN 0.025 nan 8.370 nan 0.000 0.478 158 S N -0.110 115.633 115.700 0.072 0.000 2.356 158 S HA -0.113 4.357 4.470 -0.000 0.000 0.223 158 S C 1.759 176.270 174.600 -0.148 0.000 1.032 158 S CA 0.744 58.921 58.200 -0.039 0.000 1.005 158 S CB -0.278 62.982 63.200 0.099 0.000 0.867 158 S HN 0.206 nan 8.310 nan 0.000 0.449 159 F N 1.953 121.877 119.950 -0.043 0.000 2.206 159 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 159 F C 2.922 178.688 175.800 -0.057 0.000 1.090 159 F CA 1.371 59.344 58.000 -0.046 0.000 1.323 159 F CB -1.172 37.805 39.000 -0.039 0.000 1.028 159 F HN 0.256 nan 8.300 nan 0.000 0.492 160 T N -3.406 111.205 114.554 0.094 0.000 2.867 160 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 160 T C 2.144 176.828 174.700 -0.026 0.000 1.057 160 T CA 1.472 63.587 62.100 0.025 0.000 1.136 160 T CB -0.705 68.159 68.868 -0.007 0.000 0.874 160 T HN 0.106 nan 8.240 nan 0.000 0.466 161 S N 1.833 117.483 115.700 -0.085 0.000 2.345 161 S HA 0.145 4.615 4.470 -0.000 0.000 0.220 161 S C 2.697 177.237 174.600 -0.100 0.000 1.031 161 S CA 0.920 59.042 58.200 -0.130 0.000 0.996 161 S CB -0.902 62.149 63.200 -0.249 0.000 0.882 161 S HN 0.733 nan 8.310 nan 0.000 0.445 162 A N 1.281 124.025 122.820 -0.125 0.000 1.917 162 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 162 A C 2.281 179.856 177.584 -0.015 0.000 1.182 162 A CA 2.236 54.210 52.037 -0.104 0.000 0.633 162 A CB -1.490 17.376 19.000 -0.223 0.000 0.819 162 A HN 0.489 nan 8.150 nan 0.000 0.448 163 T N 0.009 114.568 114.554 0.009 0.000 2.803 163 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 163 T C 1.723 176.445 174.700 0.037 0.000 1.052 163 T CA 1.517 63.646 62.100 0.048 0.000 1.136 163 T CB -0.218 68.687 68.868 0.062 0.000 0.864 163 T HN 0.524 nan 8.240 nan 0.000 0.467 164 E N 0.720 120.927 120.200 0.011 0.000 2.107 164 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 164 E C 2.284 178.888 176.600 0.007 0.000 0.982 164 E CA 0.756 57.158 56.400 0.004 0.000 0.809 164 E CB 0.030 29.720 29.700 -0.017 0.000 0.756 164 E HN 0.296 nan 8.360 nan 0.000 0.459 165 R N -0.354 120.152 120.500 0.010 0.000 2.307 165 R HA 0.130 4.470 4.340 -0.000 0.000 0.200 165 R C 0.258 176.569 176.300 0.019 0.000 0.893 165 R CA 0.092 56.196 56.100 0.007 0.000 1.042 165 R CB 0.022 30.318 30.300 -0.006 0.000 1.059 165 R HN 0.180 nan 8.270 nan 0.000 0.530 166 H N 0.888 119.941 119.070 -0.027 0.000 2.511 166 H HA 0.200 4.756 4.556 -0.000 0.000 0.328 166 H C 1.564 176.887 175.328 -0.009 0.000 1.044 166 H CA -0.295 55.738 56.048 -0.024 0.000 1.212 166 H CB 1.001 30.739 29.762 -0.041 0.000 1.428 166 H HN -0.008 nan 8.280 nan 0.000 0.483 167 I N 1.043 121.592 120.570 -0.035 0.000 3.083 167 I HA -0.088 4.082 4.170 -0.000 0.000 0.273 167 I C 0.399 176.589 176.117 0.122 0.000 1.297 167 I CA 1.013 62.337 61.300 0.040 0.000 1.452 167 I CB 0.035 38.028 38.000 -0.013 0.000 1.078 167 I HN 0.589 nan 8.210 nan 0.000 0.484 168 Q N 1.016 121.010 119.800 0.324 0.000 2.247 168 Q HA 0.335 4.675 4.340 -0.000 0.000 0.204 168 Q C -0.315 175.762 176.000 0.129 0.000 0.872 168 Q CA -0.107 55.820 55.803 0.207 0.000 0.951 168 Q CB 1.375 30.239 28.738 0.211 0.000 1.099 168 Q HN 0.397 nan 8.270 nan 0.000 0.501 169 V N 0.270 120.268 119.914 0.140 0.000 2.448 169 V HA 0.833 4.953 4.120 -0.000 0.000 0.295 169 V C 0.340 176.500 176.094 0.109 0.000 1.025 169 V CA -0.352 62.003 62.300 0.092 0.000 0.859 169 V CB 1.397 33.242 31.823 0.037 0.000 0.988 169 V HN 0.392 nan 8.190 nan 0.000 0.431 170 G N 2.525 111.397 108.800 0.120 0.000 2.367 170 G HA2 0.433 4.393 3.960 -0.000 0.000 0.272 170 G HA3 0.433 4.393 3.960 -0.000 0.000 0.272 170 G C -0.625 174.343 174.900 0.115 0.000 1.271 170 G CA 0.352 45.518 45.100 0.110 0.000 0.893 170 G HN 0.504 nan 8.290 nan 0.000 0.485 171 D N -1.308 119.157 120.400 0.107 0.000 3.958 171 D HA -0.145 4.495 4.640 -0.000 0.000 0.210 171 D C 0.874 177.272 176.300 0.164 0.000 1.329 171 D CA 3.664 57.745 54.000 0.135 0.000 2.355 171 D CB -1.372 39.520 40.800 0.153 0.000 1.233 171 D HN 1.969 nan 8.370 nan 0.000 0.407 172 G N -0.580 108.318 108.800 0.163 0.000 2.579 172 G HA2 0.514 4.474 3.960 -0.000 0.000 0.292 172 G HA3 0.514 4.474 3.960 -0.000 0.000 0.292 172 G C -2.227 172.697 174.900 0.040 0.000 1.484 172 G CA -0.259 44.915 45.100 0.124 0.000 0.813 172 G HN 0.333 nan 8.290 nan 0.000 0.515 173 L N 0.295 121.399 121.223 -0.199 0.000 2.349 173 L HA 0.839 5.179 4.340 -0.000 0.000 0.278 173 L C -0.403 176.421 176.870 -0.076 0.000 0.996 173 L CA -0.790 53.903 54.840 -0.247 0.000 0.825 173 L CB 1.846 43.673 42.059 -0.387 0.000 1.243 173 L HN 0.661 nan 8.230 nan 0.000 0.412 174 E N 5.155 125.372 120.200 0.030 0.000 2.176 174 E HA 0.604 4.954 4.350 -0.000 0.000 0.267 174 E C -1.446 175.164 176.600 0.016 0.000 0.893 174 E CA -0.510 55.990 56.400 0.167 0.000 0.761 174 E CB 1.215 31.047 29.700 0.218 0.000 1.133 174 E HN 0.701 nan 8.360 nan 0.000 0.409 175 I N 4.693 125.300 120.570 0.062 0.000 2.433 175 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 175 I C -1.020 175.132 176.117 0.059 0.000 1.001 175 I CA -1.107 60.220 61.300 0.045 0.000 1.119 175 I CB 1.342 39.389 38.000 0.078 0.000 1.289 175 I HN 0.406 nan 8.210 nan 0.000 0.438 176 L N 7.209 128.462 121.223 0.050 0.000 2.296 176 L HA 0.503 4.843 4.340 -0.000 0.000 0.286 176 L C -0.580 176.340 176.870 0.082 0.000 1.023 176 L CA -0.206 54.666 54.840 0.054 0.000 0.812 176 L CB 1.412 43.494 42.059 0.038 0.000 1.223 176 L HN 0.373 nan 8.230 nan 0.000 0.421 177 I N 4.379 125.000 120.570 0.085 0.000 2.378 177 I HA 0.437 4.607 4.170 -0.000 0.000 0.291 177 I C -0.380 175.804 176.117 0.113 0.000 0.992 177 I CA -0.470 60.899 61.300 0.116 0.000 1.154 177 I CB 1.742 39.792 38.000 0.084 0.000 1.315 177 I HN 0.107 nan 8.210 nan 0.000 0.448 178 V N 5.405 125.408 119.914 0.148 0.000 2.435 178 V HA 0.771 4.891 4.120 -0.000 0.000 0.290 178 V C 0.259 176.445 176.094 0.154 0.000 1.030 178 V CA -0.333 62.042 62.300 0.125 0.000 0.881 178 V CB 1.489 33.376 31.823 0.106 0.000 0.983 178 V HN 0.933 nan 8.190 nan 0.000 0.445 179 T N 1.252 115.874 114.554 0.114 0.000 2.812 179 T HA 0.579 4.929 4.350 -0.000 0.000 0.294 179 T C -0.345 174.401 174.700 0.076 0.000 1.159 179 T CA -1.117 61.050 62.100 0.113 0.000 1.008 179 T CB 1.835 70.758 68.868 0.091 0.000 1.289 179 T HN 0.705 nan 8.240 nan 0.000 0.514 183 G N 0.313 109.136 108.800 0.038 0.000 2.352 183 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.324 183 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.324 183 G C -1.253 173.676 174.900 0.047 0.000 1.249 183 G CA -0.415 44.708 45.100 0.038 0.000 1.053 183 G HN 0.150 nan 8.290 nan 0.000 0.492 184 V N 1.156 121.096 119.914 0.044 0.000 2.398 184 V HA 0.759 4.878 4.120 -0.000 0.000 0.286 184 V C 0.602 176.719 176.094 0.039 0.000 1.026 184 V CA -0.398 61.932 62.300 0.049 0.000 0.868 184 V CB 1.447 33.301 31.823 0.053 0.000 0.982 184 V HN 0.887 nan 8.190 nan 0.000 0.443 185 R N 3.715 124.240 120.500 0.041 0.000 2.670 185 R HA 0.637 4.977 4.340 -0.000 0.000 0.289 185 R C -0.907 175.414 176.300 0.034 0.000 0.965 185 R CA -0.802 55.316 56.100 0.030 0.000 0.899 185 R CB 1.825 32.138 30.300 0.022 0.000 1.173 185 R HN 0.685 nan 8.270 nan 0.000 0.456 186 K N 1.860 122.275 120.400 0.026 0.000 2.156 186 K HA 0.368 4.688 4.320 -0.000 0.000 0.250 186 K C -0.981 175.636 176.600 0.027 0.000 0.955 186 K CA -0.691 55.616 56.287 0.033 0.000 0.855 186 K CB 2.052 34.569 32.500 0.027 0.000 1.101 186 K HN 0.487 nan 8.250 nan 0.000 0.434 187 E N 1.405 121.634 120.200 0.048 0.000 2.308 187 E HA 0.336 4.686 4.350 -0.000 0.000 0.275 187 E C -1.793 174.824 176.600 0.028 0.000 0.890 187 E CA -0.747 55.651 56.400 -0.003 0.000 0.754 187 E CB 1.969 31.709 29.700 0.067 0.000 1.207 187 E HN 0.328 nan 8.360 nan 0.000 0.426 188 F N 2.949 122.698 119.950 -0.335 0.000 2.547 188 F HA 0.510 5.037 4.527 -0.000 0.000 0.316 188 F C -1.906 173.616 175.800 -0.462 0.000 1.121 188 F CA -0.484 57.370 58.000 -0.243 0.000 0.911 188 F CB 1.004 39.916 39.000 -0.147 0.000 1.179 188 F HN 0.359 nan 8.300 nan 0.000 0.443 189 Y N 3.242 122.955 120.300 -0.979 0.000 2.477 189 Y HA 0.412 4.962 4.550 -0.000 0.000 0.347 189 Y C -0.061 175.243 175.900 -0.993 0.000 0.981 189 Y CA -1.119 56.534 58.100 -0.745 0.000 1.033 189 Y CB 1.561 39.802 38.460 -0.366 0.000 1.245 189 Y HN 0.514 nan 8.280 nan 0.000 0.455 190 E N 2.675 122.616 120.200 -0.432 0.000 2.374 190 E HA 0.501 4.851 4.350 -0.000 0.000 0.260 190 E C -1.079 175.461 176.600 -0.101 0.000 1.101 190 E CA -0.369 55.891 56.400 -0.233 0.000 0.907 190 E CB 1.086 30.764 29.700 -0.037 0.000 1.014 190 E HN 0.469 nan 8.360 nan 0.000 0.427 191 L N 1.415 122.623 121.223 -0.025 0.000 2.371 191 L HA 0.366 4.706 4.340 -0.000 0.000 0.262 191 L C -0.242 176.653 176.870 0.043 0.000 1.006 191 L CA -1.062 53.787 54.840 0.016 0.000 0.818 191 L CB 1.917 44.001 42.059 0.042 0.000 1.354 191 L HN 0.330 nan 8.230 nan 0.000 0.415 192 K N 1.008 121.433 120.400 0.042 0.000 2.569 192 K HA -0.066 4.254 4.320 -0.000 0.000 0.280 192 K C 0.391 177.026 176.600 0.058 0.000 0.984 192 K CA 0.563 56.877 56.287 0.045 0.000 1.064 192 K CB 0.465 32.987 32.500 0.038 0.000 0.866 192 K HN 0.428 nan 8.250 nan 0.000 0.492 193 R N 1.701 122.236 120.500 0.058 0.000 2.388 193 R HA -0.020 4.320 4.340 -0.000 0.000 0.247 193 R C 0.209 176.546 176.300 0.062 0.000 0.931 193 R CA -0.003 56.137 56.100 0.066 0.000 1.082 193 R CB -0.027 30.314 30.300 0.067 0.000 1.135 193 R HN 0.677 nan 8.270 nan 0.000 0.525 194 D N 0.000 120.433 120.400 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 54.032 54.000 0.054 0.000 0.868 194 D CB 0.000 40.826 40.800 0.043 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683