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 1j1f_1_A DATA FIRST_RESID 0 DATA SEQUENCE EFDSFWFVQQ WPPAVcSFQK SGScPGSGLR TFTIHGLWPQ QSGTSLTNcP DATA SEQUENCE GSPFDITKIS HLQSQLNTLW PTVLRANNQQ FWSHEWTKHG TcSESTFNQA DATA SEQUENCE AYFKLAVDMR NNYDIIGALR PHAAGPNGRT KSRQAIKGFL KAKFGKFPGL DATA SEQUENCE RcRTDPQTKV SYLVEVVAcF AQDGSTLIDc TRDTcGANFI F 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.640 176.600 0.067 0.000 1.382 0 E CA 0.000 56.414 56.400 0.024 0.000 0.976 0 E CB 0.000 29.755 29.700 0.092 0.000 0.812 1 F N 1.105 121.006 119.950 -0.082 0.000 2.546 1 F HA 0.651 5.178 4.527 -0.000 0.000 0.320 1 F C 0.550 176.282 175.800 -0.114 0.000 1.076 1 F CA -0.938 56.981 58.000 -0.134 0.000 0.928 1 F CB 1.004 39.861 39.000 -0.238 0.000 1.189 1 F HN -0.259 nan 8.300 nan 0.000 0.465 2 D N -0.664 119.727 120.400 -0.016 0.000 2.433 2 D HA 0.294 4.934 4.640 -0.000 0.000 0.211 2 D C -0.092 176.240 176.300 0.055 0.000 1.114 2 D CA 0.434 54.407 54.000 -0.044 0.000 0.837 2 D CB 0.323 41.112 40.800 -0.017 0.000 0.984 2 D HN 0.696 nan 8.370 nan 0.000 0.505 3 S N -1.930 113.829 115.700 0.099 0.000 2.660 3 S HA 0.617 5.087 4.470 -0.000 0.000 0.264 3 S C -1.583 173.016 174.600 -0.001 0.000 1.131 3 S CA -1.193 57.102 58.200 0.158 0.000 0.846 3 S CB 0.534 63.863 63.200 0.215 0.000 1.151 3 S HN -0.019 nan 8.310 nan 0.000 0.486 4 F N -0.247 119.906 119.950 0.339 0.000 2.588 4 F HA 0.702 5.228 4.527 -0.000 0.000 0.310 4 F C -1.369 174.704 175.800 0.454 0.000 1.082 4 F CA -0.391 57.792 58.000 0.304 0.000 0.929 4 F CB 1.681 40.794 39.000 0.188 0.000 1.254 4 F HN 0.619 nan 8.300 nan 0.000 0.455 5 W N 3.735 125.212 121.300 0.295 0.000 2.318 5 W HA 0.384 5.044 4.660 -0.000 0.000 0.315 5 W C -1.117 175.377 176.519 -0.043 0.000 1.033 5 W CA -1.490 55.909 57.345 0.091 0.000 1.275 5 W CB 1.204 30.691 29.460 0.046 0.000 1.250 5 W HN 0.186 nan 8.180 nan 0.000 0.421 6 F N 5.651 125.553 119.950 -0.080 0.000 2.335 6 F HA 0.531 5.058 4.527 -0.000 0.000 0.365 6 F C -0.545 174.976 175.800 -0.464 0.000 1.122 6 F CA -1.289 56.528 58.000 -0.306 0.000 1.151 6 F CB 0.348 39.218 39.000 -0.217 0.000 1.282 6 F HN -0.098 nan 8.300 nan 0.000 0.513 7 V N 6.812 126.135 119.914 -0.985 0.000 2.364 7 V HA 0.336 4.456 4.120 -0.000 0.000 0.272 7 V C -0.170 175.403 176.094 -0.868 0.000 1.036 7 V CA -0.570 61.168 62.300 -0.937 0.000 0.880 7 V CB 1.005 32.146 31.823 -1.136 0.000 0.991 7 V HN 0.647 nan 8.190 nan 0.000 0.460 8 Q N 3.969 123.386 119.800 -0.640 0.000 2.266 8 Q HA 0.558 4.898 4.340 -0.000 0.000 0.261 8 Q C -0.575 175.480 176.000 0.092 0.000 0.985 8 Q CA -0.675 54.940 55.803 -0.313 0.000 0.873 8 Q CB 2.561 31.143 28.738 -0.260 0.000 1.306 8 Q HN 0.864 nan 8.270 nan 0.000 0.447 9 Q N 0.936 120.871 119.800 0.225 0.000 2.345 9 Q HA 0.360 4.700 4.340 -0.000 0.000 0.268 9 Q C -1.212 174.909 176.000 0.201 0.000 1.054 9 Q CA -0.813 55.138 55.803 0.247 0.000 0.835 9 Q CB 1.985 30.804 28.738 0.134 0.000 1.339 9 Q HN 0.735 nan 8.270 nan 0.000 0.447 10 W N 4.657 125.829 121.300 -0.213 0.000 2.317 10 W HA 0.255 4.914 4.660 -0.000 0.000 0.327 10 W C -2.458 173.947 176.519 -0.191 0.000 1.036 10 W CA -2.434 54.589 57.345 -0.536 0.000 1.419 10 W CB 1.182 30.358 29.460 -0.474 0.000 1.253 10 W HN 0.666 nan 8.180 nan 0.000 0.392 11 P HA -0.248 nan 4.420 nan 0.000 0.217 11 P C -1.516 175.500 177.300 -0.474 0.000 1.162 11 P CA 2.862 65.724 63.100 -0.396 0.000 0.901 11 P CB -0.750 30.734 31.700 -0.360 0.000 0.793 12 P HA -0.152 nan 4.420 nan 0.000 0.215 12 P C 1.464 178.561 177.300 -0.337 0.000 1.153 12 P CA 2.103 64.871 63.100 -0.553 0.000 0.853 12 P CB -0.668 30.625 31.700 -0.678 0.000 0.788 13 A N -0.622 122.035 122.820 -0.272 0.000 1.898 13 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 13 A C 2.328 179.971 177.584 0.098 0.000 1.181 13 A CA 1.769 53.830 52.037 0.040 0.000 0.620 13 A CB -1.736 17.520 19.000 0.426 0.000 0.819 13 A HN 0.004 nan 8.150 nan 0.000 0.442 14 V N -0.828 119.133 119.914 0.077 0.000 2.255 14 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 14 V C 2.597 178.751 176.094 0.100 0.000 1.051 14 V CA 2.191 64.567 62.300 0.127 0.000 1.018 14 V CB -1.131 30.700 31.823 0.014 0.000 0.641 14 V HN 0.691 nan 8.190 nan 0.000 0.445 15 c N 0.732 119.307 118.600 -0.042 0.000 2.432 15 c HA -0.072 4.498 4.570 -0.000 0.000 0.282 15 c C 3.169 177.195 174.090 -0.108 0.000 1.388 15 c CA 1.017 57.303 56.329 -0.072 0.000 1.777 15 c CB -1.253 41.183 42.510 -0.123 0.000 1.882 15 c HN 0.794 nan 8.230 nan 0.000 0.520 16 S N 0.139 115.719 115.700 -0.200 0.000 2.469 16 S HA -0.102 4.368 4.470 -0.000 0.000 0.238 16 S C 1.262 175.573 174.600 -0.481 0.000 0.998 16 S CA 1.278 59.244 58.200 -0.389 0.000 0.957 16 S CB -0.711 62.123 63.200 -0.609 0.000 0.764 16 S HN 0.580 nan 8.310 nan 0.000 0.514 17 F N 1.370 121.243 119.950 -0.128 0.000 2.743 17 F HA 0.346 4.873 4.527 -0.000 0.000 0.297 17 F C 1.632 177.392 175.800 -0.067 0.000 1.131 17 F CA -0.078 57.867 58.000 -0.091 0.000 1.426 17 F CB -0.072 38.889 39.000 -0.065 0.000 1.116 17 F HN 0.274 nan 8.300 nan 0.000 0.583 18 Q N 1.771 121.603 119.800 0.054 0.000 2.472 18 Q HA 0.043 4.383 4.340 -0.000 0.000 0.227 18 Q C 0.920 176.907 176.000 -0.022 0.000 1.156 18 Q CA -0.266 55.547 55.803 0.016 0.000 0.924 18 Q CB 0.417 29.148 28.738 -0.011 0.000 1.354 18 Q HN 0.014 nan 8.270 nan 0.000 0.525 19 K N 0.742 121.136 120.400 -0.011 0.000 2.442 19 K HA -0.028 4.292 4.320 -0.000 0.000 0.198 19 K C 0.373 176.956 176.600 -0.028 0.000 1.044 19 K CA 0.490 56.761 56.287 -0.027 0.000 0.948 19 K CB 0.057 32.551 32.500 -0.010 0.000 0.762 19 K HN 0.599 nan 8.250 nan 0.000 0.472 20 S N -1.928 113.757 115.700 -0.024 0.000 2.579 20 S HA 0.684 5.154 4.470 -0.000 0.000 0.272 20 S C 0.015 174.597 174.600 -0.029 0.000 1.141 20 S CA -0.247 57.938 58.200 -0.026 0.000 0.843 20 S CB 2.420 65.609 63.200 -0.018 0.000 1.122 20 S HN 0.360 nan 8.310 nan 0.000 0.468 21 G N 1.281 110.062 108.800 -0.031 0.000 2.795 21 G HA2 0.150 4.110 3.960 -0.000 0.000 0.664 21 G HA3 0.150 4.110 3.960 -0.000 0.000 0.664 21 G C -0.132 174.743 174.900 -0.042 0.000 1.381 21 G CA -0.359 44.720 45.100 -0.034 0.000 0.853 21 G HN 2.197 nan 8.290 nan 0.000 0.545 22 S N -1.939 113.735 115.700 -0.044 0.000 2.603 22 S HA 0.600 5.069 4.470 -0.000 0.000 0.268 22 S C 0.216 174.781 174.600 -0.059 0.000 1.317 22 S CA 0.177 58.346 58.200 -0.050 0.000 1.012 22 S CB 1.891 65.063 63.200 -0.047 0.000 0.926 22 S HN 2.203 nan 8.310 nan 0.000 0.539 23 c N 3.586 122.146 118.600 -0.067 0.000 3.226 23 c HA 0.449 5.019 4.570 -0.000 0.000 0.365 23 c C -2.174 171.865 174.090 -0.086 0.000 1.027 23 c CA -1.029 55.253 56.329 -0.079 0.000 1.319 23 c CB 0.217 42.678 42.510 -0.081 0.000 1.718 23 c HN 0.819 nan 8.230 nan 0.000 0.554 24 P HA -0.063 nan 4.420 nan 0.000 0.219 24 P C 1.513 178.758 177.300 -0.093 0.000 1.144 24 P CA 1.844 64.900 63.100 -0.074 0.000 0.806 24 P CB 0.194 31.857 31.700 -0.060 0.000 0.771 25 G N -0.983 107.750 108.800 -0.112 0.000 2.509 25 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 25 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 25 G C 1.527 176.307 174.900 -0.200 0.000 1.124 25 G CA 0.453 45.462 45.100 -0.152 0.000 0.776 25 G HN 0.210 nan 8.290 nan 0.000 0.547 26 S N 0.176 115.777 115.700 -0.164 0.000 2.469 26 S HA -0.010 4.460 4.470 -0.000 0.000 0.238 26 S C 2.189 176.686 174.600 -0.170 0.000 0.998 26 S CA 0.975 59.072 58.200 -0.173 0.000 0.957 26 S CB -0.013 63.110 63.200 -0.129 0.000 0.764 26 S HN 0.519 nan 8.310 nan 0.000 0.514 27 G N -0.003 108.708 108.800 -0.148 0.000 3.044 27 G HA2 0.345 4.304 3.960 -0.000 0.000 0.223 27 G HA3 0.345 4.304 3.960 -0.000 0.000 0.223 27 G C 0.248 175.068 174.900 -0.134 0.000 1.123 27 G CA -0.340 44.687 45.100 -0.122 0.000 0.765 27 G HN 0.299 nan 8.290 nan 0.000 0.546 28 L N 0.577 121.690 121.223 -0.184 0.000 2.395 28 L HA 0.455 4.795 4.340 -0.000 0.000 0.269 28 L C 0.949 177.653 176.870 -0.277 0.000 1.133 28 L CA -0.627 54.107 54.840 -0.176 0.000 0.812 28 L CB 1.170 43.132 42.059 -0.160 0.000 1.125 28 L HN -0.051 nan 8.230 nan 0.000 0.452 29 R N 0.614 121.041 120.500 -0.121 0.000 2.662 29 R HA 0.257 4.597 4.340 -0.000 0.000 0.396 29 R C -0.391 176.085 176.300 0.294 0.000 1.096 29 R CA -0.021 56.078 56.100 -0.001 0.000 1.081 29 R CB 0.848 31.196 30.300 0.081 0.000 1.382 29 R HN 0.634 nan 8.270 nan 0.000 0.580 30 T N -0.886 113.828 114.554 0.267 0.000 2.868 30 T HA 0.506 4.856 4.350 -0.000 0.000 0.306 30 T C -1.152 173.822 174.700 0.457 0.000 1.224 30 T CA -0.470 61.908 62.100 0.464 0.000 1.012 30 T CB 0.948 69.990 68.868 0.290 0.000 1.221 30 T HN -0.037 nan 8.240 nan 0.000 0.499 31 F N 2.873 123.096 119.950 0.454 0.000 2.484 31 F HA 0.447 4.974 4.527 -0.000 0.000 0.360 31 F C 1.533 177.448 175.800 0.191 0.000 1.101 31 F CA 0.365 58.577 58.000 0.353 0.000 1.251 31 F CB 1.198 40.338 39.000 0.234 0.000 1.132 31 F HN 0.633 nan 8.300 nan 0.000 0.570 32 T N 1.107 115.839 114.554 0.295 0.000 2.888 32 T HA 0.670 5.020 4.350 -0.000 0.000 0.288 32 T C -0.366 174.363 174.700 0.048 0.000 1.063 32 T CA -0.991 61.217 62.100 0.179 0.000 1.010 32 T CB 1.267 70.245 68.868 0.182 0.000 1.214 32 T HN 0.327 nan 8.240 nan 0.000 0.533 33 I N 1.558 122.072 120.570 -0.093 0.000 2.441 33 I HA 0.202 4.371 4.170 -0.000 0.000 0.287 33 I C 1.544 177.435 176.117 -0.375 0.000 1.049 33 I CA -0.413 60.592 61.300 -0.493 0.000 1.381 33 I CB 0.745 38.153 38.000 -0.987 0.000 1.409 33 I HN 0.885 nan 8.210 nan 0.000 0.523 34 H N 5.077 123.898 119.070 -0.415 0.000 2.379 34 H HA 0.338 4.893 4.556 -0.000 0.000 0.308 34 H C 0.735 176.002 175.328 -0.102 0.000 1.047 34 H CA 0.425 56.486 56.048 0.023 0.000 1.371 34 H CB 0.800 30.566 29.762 0.007 0.000 1.449 34 H HN 0.696 nan 8.280 nan 0.000 0.564 35 G N 0.311 108.827 108.800 -0.472 0.000 2.451 35 G HA2 0.348 4.308 3.960 -0.000 0.000 0.292 35 G HA3 0.348 4.308 3.960 -0.000 0.000 0.292 35 G C -2.370 172.162 174.900 -0.614 0.000 1.427 35 G CA -0.660 44.213 45.100 -0.379 0.000 0.792 35 G HN 0.217 nan 8.290 nan 0.000 0.498 36 L N 0.707 121.839 121.223 -0.151 0.000 2.353 36 L HA 0.762 5.101 4.340 -0.000 0.000 0.270 36 L C -1.486 175.609 176.870 0.374 0.000 1.003 36 L CA -1.308 53.512 54.840 -0.032 0.000 0.862 36 L CB 0.548 42.444 42.059 -0.272 0.000 1.221 36 L HN 0.496 nan 8.230 nan 0.000 0.430 37 W N 6.416 127.788 121.300 0.121 0.000 2.291 37 W HA 0.475 5.135 4.660 -0.000 0.000 0.312 37 W C -2.312 174.281 176.519 0.124 0.000 1.061 37 W CA -3.266 54.121 57.345 0.071 0.000 1.296 37 W CB 0.536 29.927 29.460 -0.114 0.000 1.223 37 W HN 0.412 nan 8.180 nan 0.000 0.421 38 P HA -0.002 nan 4.420 nan 0.000 0.268 38 P C 0.024 177.262 177.300 -0.103 0.000 1.205 38 P CA 0.482 63.448 63.100 -0.223 0.000 0.771 38 P CB 0.847 32.286 31.700 -0.435 0.000 0.858 39 Q N 1.975 121.703 119.800 -0.120 0.000 2.351 39 Q HA 0.599 4.939 4.340 -0.000 0.000 0.273 39 Q C -0.854 175.125 176.000 -0.035 0.000 1.077 39 Q CA -0.642 55.098 55.803 -0.105 0.000 0.843 39 Q CB 2.372 31.036 28.738 -0.123 0.000 1.367 39 Q HN 0.243 nan 8.270 nan 0.000 0.449 40 Q N -0.307 119.455 119.800 -0.062 0.000 2.331 40 Q HA 0.278 4.617 4.340 -0.000 0.000 0.249 40 Q C -1.290 174.681 176.000 -0.048 0.000 0.913 40 Q CA -0.084 55.699 55.803 -0.033 0.000 0.874 40 Q CB 0.931 29.656 28.738 -0.022 0.000 1.384 40 Q HN 0.663 nan 8.270 nan 0.000 0.427 41 S N 2.951 118.634 115.700 -0.028 0.000 3.698 41 S HA -0.101 4.369 4.470 -0.000 0.000 0.338 41 S C 0.880 175.463 174.600 -0.029 0.000 1.089 41 S CA 1.644 59.831 58.200 -0.023 0.000 0.991 41 S CB -1.784 61.400 63.200 -0.027 0.000 0.909 41 S HN 1.969 nan 8.310 nan 0.000 0.485 42 G N -0.765 108.017 108.800 -0.031 0.000 2.162 42 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 42 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 42 G C 0.087 174.912 174.900 -0.126 0.000 0.976 42 G CA 0.871 45.951 45.100 -0.034 0.000 0.655 42 G HN 1.350 nan 8.290 nan 0.000 0.533 43 T N -0.511 113.943 114.554 -0.167 0.000 2.906 43 T HA 0.631 4.981 4.350 -0.000 0.000 0.295 43 T C 0.260 174.800 174.700 -0.267 0.000 1.061 43 T CA 0.532 62.500 62.100 -0.220 0.000 1.000 43 T CB 1.524 70.308 68.868 -0.139 0.000 1.103 43 T HN 0.383 nan 8.240 nan 0.000 0.486 44 S N 3.000 118.515 115.700 -0.309 0.000 2.531 44 S HA 0.383 4.853 4.470 -0.000 0.000 0.279 44 S C 0.012 174.499 174.600 -0.189 0.000 1.305 44 S CA -0.521 57.525 58.200 -0.258 0.000 1.058 44 S CB -0.047 62.976 63.200 -0.294 0.000 0.899 44 S HN 0.509 nan 8.310 nan 0.000 0.493 45 L N 4.205 125.343 121.223 -0.142 0.000 2.290 45 L HA 0.383 4.723 4.340 -0.000 0.000 0.284 45 L C 0.741 177.492 176.870 -0.198 0.000 1.078 45 L CA -0.316 54.440 54.840 -0.140 0.000 0.815 45 L CB 0.610 42.609 42.059 -0.099 0.000 1.162 45 L HN 0.699 nan 8.230 nan 0.000 0.435 46 T N -0.822 113.587 114.554 -0.242 0.000 2.906 46 T HA 0.367 4.717 4.350 -0.000 0.000 0.295 46 T C 0.039 174.562 174.700 -0.294 0.000 1.061 46 T CA -0.905 60.980 62.100 -0.359 0.000 1.000 46 T CB 1.688 70.298 68.868 -0.429 0.000 1.103 46 T HN 0.585 nan 8.240 nan 0.000 0.486 47 N N -0.421 118.072 118.700 -0.345 0.000 2.725 47 N HA -0.146 4.594 4.740 -0.000 0.000 0.251 47 N C -0.343 175.046 175.510 -0.200 0.000 1.031 47 N CA 0.457 53.351 53.050 -0.260 0.000 0.720 47 N CB -2.097 36.270 38.487 -0.201 0.000 0.930 47 N HN 0.794 nan 8.380 nan 0.000 0.543 48 c N 0.646 119.113 118.600 -0.222 0.000 2.536 48 c HA 0.322 4.891 4.570 -0.000 0.000 0.396 48 c C -1.351 172.653 174.090 -0.145 0.000 1.279 48 c CA -1.041 55.189 56.329 -0.164 0.000 2.148 48 c CB 0.477 42.887 42.510 -0.166 0.000 2.584 48 c HN 0.269 nan 8.230 nan 0.000 0.579 49 P HA 0.406 nan 4.420 nan 0.000 0.267 49 P C 0.205 177.477 177.300 -0.047 0.000 1.205 49 P CA 1.021 64.088 63.100 -0.056 0.000 0.765 49 P CB 0.425 32.107 31.700 -0.030 0.000 0.828 50 G N 0.951 109.741 108.800 -0.018 0.000 2.554 50 G HA2 0.363 4.323 3.960 -0.000 0.000 0.306 50 G HA3 0.363 4.323 3.960 -0.000 0.000 0.306 50 G C -1.116 173.866 174.900 0.137 0.000 1.320 50 G CA -0.516 44.607 45.100 0.039 0.000 0.800 50 G HN 0.288 nan 8.290 nan 0.000 0.481 51 S N 1.535 117.390 115.700 0.259 0.000 2.562 51 S HA 0.423 4.892 4.470 -0.000 0.000 0.281 51 S C -2.174 172.666 174.600 0.401 0.000 1.333 51 S CA -0.310 58.060 58.200 0.285 0.000 1.052 51 S CB 1.068 64.430 63.200 0.271 0.000 0.884 51 S HN 0.392 nan 8.310 nan 0.000 0.506 52 P HA 0.139 nan 4.420 nan 0.000 0.272 52 P C -0.275 177.207 177.300 0.304 0.000 1.223 52 P CA -0.512 62.756 63.100 0.280 0.000 0.784 52 P CB 0.303 32.098 31.700 0.159 0.000 0.923 53 F N 2.475 122.568 119.950 0.238 0.000 2.608 53 F HA 0.113 4.640 4.527 -0.000 0.000 0.380 53 F C 0.357 176.129 175.800 -0.046 0.000 1.083 53 F CA 0.392 58.420 58.000 0.048 0.000 1.266 53 F CB 0.010 39.117 39.000 0.177 0.000 1.076 53 F HN 0.155 nan 8.300 nan 0.000 0.574 54 D N 6.452 126.289 120.400 -0.940 0.000 2.421 54 D HA 0.111 4.751 4.640 -0.000 0.000 0.254 54 D C 0.721 176.454 176.300 -0.944 0.000 1.238 54 D CA -0.413 53.164 54.000 -0.705 0.000 0.919 54 D CB 0.686 41.259 40.800 -0.378 0.000 1.152 54 D HN 0.545 nan 8.370 nan 0.000 0.552 55 I N 3.189 123.232 120.570 -0.879 0.000 2.423 55 I HA -0.216 3.954 4.170 -0.000 0.000 0.254 55 I C 2.133 178.064 176.117 -0.311 0.000 1.151 55 I CA 2.083 63.053 61.300 -0.550 0.000 1.421 55 I CB -0.197 37.712 38.000 -0.152 0.000 1.079 55 I HN 0.570 nan 8.210 nan 0.000 0.431 56 T N -2.607 111.798 114.554 -0.249 0.000 2.962 56 T HA -0.112 4.238 4.350 -0.000 0.000 0.270 56 T C 1.811 176.434 174.700 -0.128 0.000 1.088 56 T CA 0.732 62.745 62.100 -0.144 0.000 1.127 56 T CB -0.339 68.463 68.868 -0.109 0.000 0.883 56 T HN 0.193 nan 8.240 nan 0.000 0.493 57 K N 1.539 121.816 120.400 -0.206 0.000 2.366 57 K HA 0.219 4.538 4.320 -0.000 0.000 0.198 57 K C 1.798 178.370 176.600 -0.047 0.000 1.044 57 K CA 0.671 56.877 56.287 -0.135 0.000 0.973 57 K CB -0.192 32.182 32.500 -0.210 0.000 0.767 57 K HN 0.785 nan 8.250 nan 0.000 0.475 58 I N -2.157 118.306 120.570 -0.179 0.000 3.817 58 I HA 0.158 4.328 4.170 -0.000 0.000 0.325 58 I C 1.298 177.241 176.117 -0.291 0.000 1.550 58 I CA -0.117 61.008 61.300 -0.291 0.000 1.100 58 I CB 0.396 38.088 38.000 -0.513 0.000 1.216 58 I HN -0.194 nan 8.210 nan 0.000 0.481 59 S N 1.649 117.305 115.700 -0.072 0.000 2.400 59 S HA -0.289 4.181 4.470 -0.000 0.000 0.232 59 S C 2.041 176.630 174.600 -0.017 0.000 1.025 59 S CA 1.776 59.958 58.200 -0.031 0.000 0.993 59 S CB -1.062 62.148 63.200 0.017 0.000 0.808 59 S HN 0.779 nan 8.310 nan 0.000 0.478 60 H N 1.385 120.417 119.070 -0.064 0.000 2.521 60 H HA 0.193 4.749 4.556 -0.000 0.000 0.286 60 H C 1.499 176.800 175.328 -0.046 0.000 1.034 60 H CA 0.842 56.864 56.048 -0.043 0.000 1.278 60 H CB -0.527 29.213 29.762 -0.036 0.000 1.386 60 H HN 0.470 nan 8.280 nan 0.000 0.567 61 L N 1.625 122.540 121.223 -0.513 0.000 2.667 61 L HA 0.060 4.400 4.340 -0.000 0.000 0.232 61 L C 2.444 179.157 176.870 -0.261 0.000 1.138 61 L CA 0.041 54.649 54.840 -0.387 0.000 0.921 61 L CB 0.065 41.818 42.059 -0.509 0.000 1.180 61 L HN 0.216 nan 8.230 nan 0.000 0.487 62 Q N -0.321 119.376 119.800 -0.172 0.000 2.181 62 Q HA -0.223 4.116 4.340 -0.000 0.000 0.205 62 Q C 2.142 178.165 176.000 0.038 0.000 0.980 62 Q CA 1.991 57.763 55.803 -0.052 0.000 0.862 62 Q CB -0.341 28.433 28.738 0.061 0.000 0.905 62 Q HN 0.342 nan 8.270 nan 0.000 0.429 63 S N 0.595 116.309 115.700 0.024 0.000 2.355 63 S HA -0.172 4.297 4.470 -0.000 0.000 0.222 63 S C 2.025 176.663 174.600 0.063 0.000 1.031 63 S CA 1.375 59.609 58.200 0.058 0.000 0.993 63 S CB -0.112 63.114 63.200 0.044 0.000 0.859 63 S HN 0.543 nan 8.310 nan 0.000 0.453 64 Q N 0.205 120.018 119.800 0.021 0.000 2.124 64 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 64 Q C 2.257 178.295 176.000 0.062 0.000 0.977 64 Q CA 1.396 57.219 55.803 0.035 0.000 0.850 64 Q CB -0.256 28.481 28.738 -0.001 0.000 0.901 64 Q HN 0.513 nan 8.270 nan 0.000 0.429 65 L N 0.545 121.752 121.223 -0.027 0.000 2.109 65 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 65 L C 1.904 178.978 176.870 0.339 0.000 1.086 65 L CA 0.516 55.324 54.840 -0.053 0.000 0.760 65 L CB -0.306 41.249 42.059 -0.841 0.000 0.910 65 L HN 0.251 nan 8.230 nan 0.000 0.437 66 N N -0.730 118.189 118.700 0.365 0.000 2.309 66 N HA -0.105 4.635 4.740 -0.000 0.000 0.182 66 N C 1.723 177.414 175.510 0.301 0.000 1.018 66 N CA 1.436 54.742 53.050 0.427 0.000 0.876 66 N CB 0.007 38.675 38.487 0.302 0.000 0.972 66 N HN 0.283 nan 8.380 nan 0.000 0.434 67 T N 0.793 115.486 114.554 0.232 0.000 2.901 67 T HA 0.174 4.524 4.350 -0.000 0.000 0.252 67 T C 1.996 176.826 174.700 0.216 0.000 1.035 67 T CA 0.443 62.656 62.100 0.188 0.000 1.142 67 T CB 0.198 69.148 68.868 0.137 0.000 0.869 67 T HN 0.089 nan 8.240 nan 0.000 0.442 68 L N -1.339 120.028 121.223 0.239 0.000 2.463 68 L HA 0.265 4.605 4.340 -0.000 0.000 0.219 68 L C 1.064 178.139 176.870 0.343 0.000 1.088 68 L CA 0.224 55.210 54.840 0.243 0.000 0.849 68 L CB 0.250 42.419 42.059 0.184 0.000 1.012 68 L HN 0.304 nan 8.230 nan 0.000 0.468 69 W N 2.909 124.369 121.300 0.266 0.000 1.513 69 W HA 0.342 5.002 4.660 -0.000 0.000 0.311 69 W C -2.635 174.268 176.519 0.639 0.000 0.821 69 W CA -2.569 55.018 57.345 0.403 0.000 2.622 69 W CB 0.389 30.027 29.460 0.296 0.000 1.907 69 W HN -0.107 nan 8.180 nan 0.000 0.562 70 P HA 0.113 nan 4.420 nan 0.000 0.276 70 P C 0.114 177.726 177.300 0.519 0.000 1.252 70 P CA 0.132 63.546 63.100 0.523 0.000 0.802 70 P CB 1.639 33.513 31.700 0.291 0.000 1.035 71 T N -0.670 114.037 114.554 0.255 0.000 2.907 71 T HA 0.213 4.563 4.350 -0.000 0.000 0.298 71 T C 1.065 175.724 174.700 -0.069 0.000 1.017 71 T CA -0.369 61.682 62.100 -0.081 0.000 1.118 71 T CB -0.161 68.547 68.868 -0.267 0.000 0.948 71 T HN 0.264 nan 8.240 nan 0.000 0.531 72 V N 3.334 123.159 119.914 -0.148 0.000 3.605 72 V HA 0.352 4.472 4.120 -0.000 0.000 0.284 72 V C 1.572 177.584 176.094 -0.136 0.000 1.386 72 V CA 0.387 62.626 62.300 -0.102 0.000 1.053 72 V CB -0.582 31.189 31.823 -0.087 0.000 0.857 72 V HN 0.795 nan 8.190 nan 0.000 0.436 73 L N -0.357 120.751 121.223 -0.191 0.000 2.286 73 L HA 0.377 4.717 4.340 -0.000 0.000 0.203 73 L C 2.078 178.862 176.870 -0.144 0.000 1.068 73 L CA 0.615 55.355 54.840 -0.166 0.000 0.811 73 L CB -0.004 41.939 42.059 -0.195 0.000 0.989 73 L HN 0.236 nan 8.230 nan 0.000 0.467 74 R N -0.945 119.453 120.500 -0.170 0.000 2.948 74 R HA 0.587 4.927 4.340 -0.000 0.000 0.216 74 R C 0.694 176.928 176.300 -0.110 0.000 1.557 74 R CA 0.222 56.242 56.100 -0.134 0.000 0.970 74 R CB 0.165 30.376 30.300 -0.148 0.000 2.255 74 R HN -0.037 nan 8.270 nan 0.000 0.527 75 A N -0.218 122.542 122.820 -0.100 0.000 2.226 75 A HA 0.129 4.449 4.320 -0.000 0.000 0.207 75 A C 0.250 177.775 177.584 -0.099 0.000 1.293 75 A CA -0.066 51.921 52.037 -0.083 0.000 0.968 75 A CB 0.233 19.194 19.000 -0.066 0.000 1.044 75 A HN 0.468 nan 8.150 nan 0.000 0.493 76 N N 1.399 120.027 118.700 -0.121 0.000 2.469 76 N HA 0.101 4.840 4.740 -0.000 0.000 0.239 76 N C -0.305 175.056 175.510 -0.249 0.000 1.053 76 N CA -0.233 52.720 53.050 -0.162 0.000 0.937 76 N CB 0.522 38.928 38.487 -0.134 0.000 1.163 76 N HN 0.201 nan 8.380 nan 0.000 0.509 77 N N 2.646 121.133 118.700 -0.355 0.000 2.120 77 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 77 N C 1.192 175.909 175.510 -1.321 0.000 1.024 77 N CA 1.173 53.840 53.050 -0.639 0.000 0.852 77 N CB 0.034 38.170 38.487 -0.585 0.000 1.003 77 N HN 0.659 nan 8.380 nan 0.000 0.424 78 Q N 0.612 119.709 119.800 -1.172 0.000 2.135 78 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 78 Q C 2.016 177.722 176.000 -0.489 0.000 0.981 78 Q CA 1.158 56.419 55.803 -0.903 0.000 0.856 78 Q CB -0.123 28.415 28.738 -0.333 0.000 0.902 78 Q HN 0.503 nan 8.270 nan 0.000 0.425 79 Q N -0.308 119.302 119.800 -0.318 0.000 2.124 79 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 79 Q C 1.776 177.754 176.000 -0.037 0.000 0.977 79 Q CA 1.100 56.819 55.803 -0.141 0.000 0.850 79 Q CB -0.058 28.627 28.738 -0.087 0.000 0.901 79 Q HN 0.306 nan 8.270 nan 0.000 0.429 80 F N -0.249 119.536 119.950 -0.276 0.000 2.146 80 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 80 F C 1.352 177.157 175.800 0.009 0.000 1.096 80 F CA 0.950 58.900 58.000 -0.083 0.000 1.275 80 F CB -0.515 38.444 39.000 -0.069 0.000 1.008 80 F HN 0.227 nan 8.300 nan 0.000 0.480 81 W N -0.058 121.053 121.300 -0.314 0.000 2.358 81 W HA -0.107 4.553 4.660 -0.000 0.000 0.303 81 W C 2.950 179.163 176.519 -0.509 0.000 1.208 81 W CA 1.214 58.224 57.345 -0.558 0.000 1.274 81 W CB -1.938 27.157 29.460 -0.608 0.000 1.138 81 W HN 0.108 nan 8.180 nan 0.000 0.515 82 S N -0.861 114.446 115.700 -0.655 0.000 2.359 82 S HA -0.247 4.223 4.470 -0.000 0.000 0.224 82 S C 1.990 176.535 174.600 -0.091 0.000 1.035 82 S CA 1.819 59.511 58.200 -0.846 0.000 1.018 82 S CB -0.786 62.067 63.200 -0.579 0.000 0.876 82 S HN 0.320 nan 8.310 nan 0.000 0.448 83 H N 0.614 119.669 119.070 -0.026 0.000 2.353 83 H HA -0.030 4.526 4.556 -0.000 0.000 0.300 83 H C 1.959 177.389 175.328 0.169 0.000 1.090 83 H CA 1.805 57.914 56.048 0.102 0.000 1.327 83 H CB -0.199 29.675 29.762 0.187 0.000 1.383 83 H HN 0.402 nan 8.280 nan 0.000 0.508 84 E N 0.288 120.632 120.200 0.240 0.000 2.150 84 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 84 E C 2.231 178.992 176.600 0.268 0.000 0.985 84 E CA 0.500 57.112 56.400 0.352 0.000 0.814 84 E CB -0.580 29.394 29.700 0.456 0.000 0.752 84 E HN 0.669 nan 8.360 nan 0.000 0.466 85 W N 1.745 123.103 121.300 0.096 0.000 2.378 85 W HA -0.150 4.510 4.660 -0.000 0.000 0.313 85 W C 1.619 178.113 176.519 -0.041 0.000 1.197 85 W CA 1.809 59.182 57.345 0.047 0.000 1.304 85 W CB -0.299 29.363 29.460 0.337 0.000 1.148 85 W HN -0.003 nan 8.180 nan 0.000 0.494 86 T N 0.889 115.364 114.554 -0.132 0.000 2.788 86 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 86 T C 1.801 176.267 174.700 -0.390 0.000 1.044 86 T CA 1.943 63.889 62.100 -0.256 0.000 1.139 86 T CB -0.276 68.567 68.868 -0.041 0.000 0.867 86 T HN 0.152 nan 8.240 nan 0.000 0.454 87 K N -0.800 119.331 120.400 -0.449 0.000 2.262 87 K HA 0.000 4.320 4.320 -0.000 0.000 0.200 87 K C 1.754 177.887 176.600 -0.777 0.000 1.049 87 K CA 0.719 56.630 56.287 -0.626 0.000 0.979 87 K CB 0.246 32.256 32.500 -0.817 0.000 0.773 87 K HN 0.428 nan 8.250 nan 0.000 0.474 88 H N -2.361 116.510 119.070 -0.332 0.000 2.348 88 H HA 0.147 4.702 4.556 -0.000 0.000 0.233 88 H C 1.870 176.947 175.328 -0.418 0.000 0.889 88 H CA 0.702 56.594 56.048 -0.261 0.000 1.034 88 H CB -0.048 29.722 29.762 0.014 0.000 1.393 88 H HN 0.261 nan 8.280 nan 0.000 0.422 89 G N 1.433 109.889 108.800 -0.572 0.000 2.442 89 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 89 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 89 G C 1.820 175.841 174.900 -1.465 0.000 1.141 89 G CA 2.145 46.406 45.100 -1.398 0.000 0.763 89 G HN 0.511 nan 8.290 nan 0.000 0.554 90 T N -1.435 112.250 114.554 -1.448 0.000 2.849 90 T HA -0.183 4.166 4.350 -0.000 0.000 0.270 90 T C 2.162 176.581 174.700 -0.468 0.000 1.066 90 T CA 1.352 62.882 62.100 -0.950 0.000 1.130 90 T CB -0.850 67.624 68.868 -0.656 0.000 0.864 90 T HN 0.246 nan 8.240 nan 0.000 0.481 91 c N 2.354 120.706 118.600 -0.413 0.000 2.449 91 c HA 0.170 4.740 4.570 -0.000 0.000 0.283 91 c C 2.649 176.605 174.090 -0.224 0.000 1.453 91 c CA 0.598 56.782 56.329 -0.243 0.000 1.779 91 c CB -1.505 40.875 42.510 -0.217 0.000 1.779 91 c HN 0.804 nan 8.230 nan 0.000 0.546 92 S N -0.833 114.701 115.700 -0.277 0.000 2.819 92 S HA 0.101 4.571 4.470 -0.000 0.000 0.249 92 S C 0.965 175.668 174.600 0.172 0.000 1.030 92 S CA -0.093 57.961 58.200 -0.244 0.000 1.052 92 S CB -0.531 62.422 63.200 -0.411 0.000 1.017 92 S HN 0.646 nan 8.310 nan 0.000 0.576 93 E N 2.427 122.680 120.200 0.088 0.000 2.409 93 E HA -0.142 4.207 4.350 -0.000 0.000 0.198 93 E C 1.783 178.512 176.600 0.215 0.000 1.024 93 E CA 1.258 57.792 56.400 0.222 0.000 0.861 93 E CB -0.180 29.633 29.700 0.190 0.000 0.788 93 E HN 0.750 nan 8.360 nan 0.000 0.521 94 S N -0.740 115.084 115.700 0.207 0.000 2.419 94 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 94 S C 1.937 176.618 174.600 0.135 0.000 1.016 94 S CA 1.554 59.855 58.200 0.167 0.000 0.974 94 S CB -0.234 63.074 63.200 0.179 0.000 0.786 94 S HN 0.393 nan 8.310 nan 0.000 0.492 95 T N -3.391 111.264 114.554 0.168 0.000 2.954 95 T HA 0.426 4.775 4.350 -0.000 0.000 0.252 95 T C -0.140 174.382 174.700 -0.296 0.000 0.983 95 T CA -0.475 61.580 62.100 -0.075 0.000 0.941 95 T CB -0.157 68.636 68.868 -0.125 0.000 1.141 95 T HN 0.232 nan 8.240 nan 0.000 0.500 96 F N 4.124 124.226 119.950 0.252 0.000 2.434 96 F HA 0.531 5.058 4.527 -0.000 0.000 0.355 96 F C 0.192 176.162 175.800 0.284 0.000 1.115 96 F CA -1.751 56.397 58.000 0.247 0.000 1.010 96 F CB 0.936 40.104 39.000 0.281 0.000 1.234 96 F HN 0.155 nan 8.300 nan 0.000 0.439 97 N N 1.156 120.065 118.700 0.349 0.000 2.317 97 N HA 0.023 4.763 4.740 -0.000 0.000 0.245 97 N C 1.008 176.689 175.510 0.285 0.000 1.294 97 N CA -0.427 52.795 53.050 0.287 0.000 0.924 97 N CB 0.455 39.034 38.487 0.153 0.000 1.186 97 N HN 0.699 nan 8.380 nan 0.000 0.495 98 Q N -0.449 119.353 119.800 0.004 0.000 2.112 98 Q HA -0.265 4.075 4.340 -0.000 0.000 0.206 98 Q C 1.756 177.838 176.000 0.137 0.000 0.987 98 Q CA 2.218 57.844 55.803 -0.295 0.000 0.858 98 Q CB -0.449 27.828 28.738 -0.769 0.000 0.905 98 Q HN 0.791 nan 8.270 nan 0.000 0.420 99 A N 0.550 123.432 122.820 0.102 0.000 1.877 99 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 99 A C 2.247 179.969 177.584 0.230 0.000 1.186 99 A CA 1.824 53.965 52.037 0.173 0.000 0.620 99 A CB -0.950 18.141 19.000 0.152 0.000 0.822 99 A HN 0.561 nan 8.150 nan 0.000 0.443 100 A N -1.706 121.260 122.820 0.245 0.000 1.930 100 A HA -0.044 4.275 4.320 -0.000 0.000 0.217 100 A C 2.121 179.846 177.584 0.235 0.000 1.175 100 A CA 1.577 53.773 52.037 0.265 0.000 0.627 100 A CB -0.765 18.450 19.000 0.358 0.000 0.815 100 A HN 0.745 nan 8.150 nan 0.000 0.443 101 Y N -0.589 119.811 120.300 0.167 0.000 2.114 101 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 101 Y C 1.900 177.734 175.900 -0.110 0.000 1.143 101 Y CA 2.030 60.129 58.100 -0.001 0.000 1.135 101 Y CB -0.509 38.080 38.460 0.214 0.000 0.980 101 Y HN 0.258 nan 8.280 nan 0.000 0.499 102 F N 0.583 120.579 119.950 0.076 0.000 2.234 102 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 102 F C 2.375 178.097 175.800 -0.130 0.000 1.087 102 F CA 1.742 59.710 58.000 -0.053 0.000 1.340 102 F CB -0.487 38.478 39.000 -0.059 0.000 1.031 102 F HN 0.019 nan 8.300 nan 0.000 0.500 103 K N 0.700 121.133 120.400 0.056 0.000 2.097 103 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 103 K C 1.881 178.390 176.600 -0.151 0.000 1.050 103 K CA 1.123 57.399 56.287 -0.018 0.000 0.938 103 K CB -0.778 31.750 32.500 0.046 0.000 0.718 103 K HN 0.176 nan 8.250 nan 0.000 0.442 104 L N 0.537 121.602 121.223 -0.263 0.000 2.017 104 L HA -0.003 4.336 4.340 -0.000 0.000 0.208 104 L C 2.164 178.664 176.870 -0.617 0.000 1.073 104 L CA 2.206 56.756 54.840 -0.484 0.000 0.745 104 L CB -1.154 40.480 42.059 -0.709 0.000 0.894 104 L HN 0.257 nan 8.230 nan 0.000 0.432 105 A N -1.442 121.027 122.820 -0.584 0.000 1.902 105 A HA -0.147 4.172 4.320 -0.000 0.000 0.217 105 A C 2.289 179.654 177.584 -0.366 0.000 1.181 105 A CA 1.934 53.637 52.037 -0.557 0.000 0.623 105 A CB -1.040 17.740 19.000 -0.366 0.000 0.818 105 A HN 0.292 nan 8.150 nan 0.000 0.443 106 V N 0.588 120.393 119.914 -0.181 0.000 2.295 106 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 106 V C 2.176 178.183 176.094 -0.145 0.000 1.049 106 V CA 2.346 64.594 62.300 -0.086 0.000 1.024 106 V CB -0.780 31.023 31.823 -0.032 0.000 0.648 106 V HN 0.498 nan 8.190 nan 0.000 0.447 107 D N -0.475 119.798 120.400 -0.211 0.000 2.144 107 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 107 D C 2.180 178.312 176.300 -0.280 0.000 0.984 107 D CA 1.342 55.222 54.000 -0.199 0.000 0.834 107 D CB -0.239 40.441 40.800 -0.199 0.000 0.955 107 D HN 0.358 nan 8.370 nan 0.000 0.465 108 M N -0.048 119.221 119.600 -0.552 0.000 2.117 108 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 108 M C 2.207 178.260 176.300 -0.412 0.000 1.065 108 M CA 1.083 55.918 55.300 -0.776 0.000 1.114 108 M CB -0.019 31.493 32.600 -1.814 0.000 1.361 108 M HN -0.123 nan 8.290 nan 0.000 0.408 109 R N 1.126 121.494 120.500 -0.221 0.000 2.073 109 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 109 R C 1.552 177.921 176.300 0.116 0.000 1.134 109 R CA 1.746 57.952 56.100 0.176 0.000 0.952 109 R CB -0.750 29.674 30.300 0.208 0.000 0.850 109 R HN 0.334 nan 8.270 nan 0.000 0.433 110 N N 0.634 119.358 118.700 0.040 0.000 2.381 110 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 110 N C 0.361 175.914 175.510 0.073 0.000 1.025 110 N CA 0.974 54.058 53.050 0.057 0.000 0.888 110 N CB -0.162 38.342 38.487 0.028 0.000 0.965 110 N HN 0.323 nan 8.380 nan 0.000 0.438 111 N N -0.649 118.086 118.700 0.059 0.000 2.280 111 N HA -0.035 4.704 4.740 -0.000 0.000 0.192 111 N C -0.595 175.009 175.510 0.157 0.000 1.109 111 N CA 0.104 53.218 53.050 0.105 0.000 0.855 111 N CB 0.370 38.900 38.487 0.071 0.000 0.974 111 N HN 0.224 nan 8.380 nan 0.000 0.482 112 Y N 1.198 121.474 120.300 -0.041 0.000 2.535 112 Y HA 0.158 4.708 4.550 -0.000 0.000 0.351 112 Y C -0.774 175.102 175.900 -0.039 0.000 1.050 112 Y CA -1.152 56.771 58.100 -0.294 0.000 1.168 112 Y CB 0.147 38.373 38.460 -0.389 0.000 1.116 112 Y HN -0.200 nan 8.280 nan 0.000 0.654 113 D N 3.472 123.982 120.400 0.183 0.000 2.402 113 D HA 0.123 4.763 4.640 -0.000 0.000 0.235 113 D C 1.181 177.578 176.300 0.163 0.000 1.226 113 D CA 0.410 54.519 54.000 0.182 0.000 0.918 113 D CB 0.414 41.310 40.800 0.159 0.000 1.043 113 D HN 0.634 nan 8.370 nan 0.000 0.506 114 I N 3.470 124.085 120.570 0.075 0.000 2.142 114 I HA -0.276 3.893 4.170 -0.000 0.000 0.240 114 I C 2.021 178.179 176.117 0.069 0.000 1.078 114 I CA 0.530 61.815 61.300 -0.025 0.000 1.343 114 I CB -0.068 37.644 38.000 -0.480 0.000 1.046 114 I HN 0.462 nan 8.210 nan 0.000 0.405 115 I N 1.066 121.735 120.570 0.166 0.000 2.286 115 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 115 I C 2.705 178.868 176.117 0.077 0.000 1.115 115 I CA 1.721 63.121 61.300 0.166 0.000 1.392 115 I CB -2.130 35.992 38.000 0.204 0.000 1.065 115 I HN 0.265 nan 8.210 nan 0.000 0.418 116 G N 0.704 109.546 108.800 0.069 0.000 2.422 116 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 116 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 116 G C 1.796 176.658 174.900 -0.063 0.000 1.146 116 G CA 0.902 46.006 45.100 0.007 0.000 0.769 116 G HN 0.497 nan 8.290 nan 0.000 0.547 117 A N -0.065 122.725 122.820 -0.050 0.000 2.067 117 A HA 0.319 4.638 4.320 -0.000 0.000 0.217 117 A C 2.315 179.858 177.584 -0.069 0.000 1.156 117 A CA 0.759 52.725 52.037 -0.118 0.000 0.683 117 A CB -0.143 18.758 19.000 -0.165 0.000 0.808 117 A HN 0.362 nan 8.150 nan 0.000 0.455 118 L N -1.730 119.477 121.223 -0.027 0.000 2.253 118 L HA 0.052 4.392 4.340 -0.000 0.000 0.205 118 L C 2.554 179.328 176.870 -0.161 0.000 1.078 118 L CA 0.708 55.529 54.840 -0.031 0.000 0.805 118 L CB -0.439 41.688 42.059 0.113 0.000 0.963 118 L HN 0.413 nan 8.230 nan 0.000 0.459 119 R N 1.113 121.535 120.500 -0.130 0.000 2.133 119 R HA -0.216 4.124 4.340 -0.000 0.000 0.245 119 R C -0.391 175.765 176.300 -0.241 0.000 1.137 119 R CA 2.322 58.336 56.100 -0.143 0.000 0.947 119 R CB -1.276 28.966 30.300 -0.097 0.000 0.865 119 R HN 0.212 nan 8.270 nan 0.000 0.437 120 P HA -0.127 nan 4.420 nan 0.000 0.218 120 P C 0.104 177.096 177.300 -0.513 0.000 1.148 120 P CA 1.272 64.088 63.100 -0.474 0.000 0.822 120 P CB -0.039 31.286 31.700 -0.626 0.000 0.784 121 H N -1.284 117.576 119.070 -0.350 0.000 2.538 121 H HA 0.501 5.057 4.556 -0.000 0.000 0.286 121 H C 0.923 176.035 175.328 -0.360 0.000 1.035 121 H CA 0.240 55.993 56.048 -0.492 0.000 1.169 121 H CB -0.466 28.570 29.762 -1.210 0.000 1.417 121 H HN -0.002 nan 8.280 nan 0.000 0.567 122 A N 0.831 123.548 122.820 -0.171 0.000 2.822 122 A HA -0.188 4.132 4.320 -0.000 0.000 0.287 122 A C 1.543 179.100 177.584 -0.045 0.000 1.479 122 A CA 0.877 52.863 52.037 -0.085 0.000 0.779 122 A CB -2.063 16.914 19.000 -0.039 0.000 1.022 122 A HN 0.592 nan 8.150 nan 0.000 0.532 123 A N -0.636 122.143 122.820 -0.069 0.000 2.535 123 A HA 0.596 4.916 4.320 -0.000 0.000 0.273 123 A C 1.231 178.899 177.584 0.140 0.000 1.267 123 A CA 1.096 53.174 52.037 0.068 0.000 0.940 123 A CB -0.418 18.636 19.000 0.090 0.000 1.101 123 A HN 2.085 nan 8.150 nan 0.000 0.521 124 G N 1.077 109.899 108.800 0.036 0.000 2.634 124 G HA2 0.446 4.405 3.960 -0.000 0.000 0.255 124 G HA3 0.446 4.405 3.960 -0.000 0.000 0.255 124 G C -2.426 172.365 174.900 -0.182 0.000 1.205 124 G CA -1.132 43.967 45.100 -0.002 0.000 0.884 124 G HN 0.200 nan 8.290 nan 0.000 0.549 125 P HA 0.137 nan 4.420 nan 0.000 0.271 125 P C -0.599 176.505 177.300 -0.328 0.000 1.216 125 P CA -0.124 62.414 63.100 -0.936 0.000 0.776 125 P CB 1.176 32.064 31.700 -1.352 0.000 0.881 126 N N 0.389 118.964 118.700 -0.209 0.000 2.036 126 N HA 0.128 4.867 4.740 -0.000 0.000 0.224 126 N C 0.925 176.430 175.510 -0.009 0.000 1.381 126 N CA 0.208 53.218 53.050 -0.067 0.000 0.746 126 N CB -0.520 37.940 38.487 -0.045 0.000 1.213 126 N HN 0.588 nan 8.380 nan 0.000 0.524 127 G N 0.279 109.089 108.800 0.016 0.000 2.155 127 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.257 127 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.257 127 G C -0.072 174.869 174.900 0.069 0.000 0.983 127 G CA 0.545 45.699 45.100 0.090 0.000 0.676 127 G HN 0.538 nan 8.290 nan 0.000 0.528 128 R N -0.399 120.128 120.500 0.045 0.000 2.700 128 R HA 0.620 4.960 4.340 -0.000 0.000 0.253 128 R C 0.159 176.480 176.300 0.034 0.000 1.091 128 R CA -0.362 55.755 56.100 0.028 0.000 1.104 128 R CB 0.568 30.877 30.300 0.015 0.000 1.202 128 R HN 0.117 nan 8.270 nan 0.000 0.532 129 T N 2.299 116.849 114.554 -0.007 0.000 2.901 129 T HA 0.168 4.518 4.350 -0.000 0.000 0.301 129 T C -0.021 174.631 174.700 -0.080 0.000 1.012 129 T CA -0.087 61.983 62.100 -0.051 0.000 1.135 129 T CB 0.443 69.269 68.868 -0.070 0.000 0.936 129 T HN 0.132 nan 8.240 nan 0.000 0.539 130 K N 1.346 121.616 120.400 -0.218 0.000 2.400 130 K HA 0.542 4.862 4.320 -0.000 0.000 0.246 130 K C -0.257 176.008 176.600 -0.559 0.000 0.995 130 K CA -0.765 55.350 56.287 -0.287 0.000 0.840 130 K CB 2.156 34.552 32.500 -0.173 0.000 1.293 130 K HN 0.536 nan 8.250 nan 0.000 0.445 131 S N 0.616 116.102 115.700 -0.358 0.000 2.457 131 S HA 0.187 4.656 4.470 -0.000 0.000 0.289 131 S C 1.091 175.519 174.600 -0.286 0.000 1.163 131 S CA -0.439 57.571 58.200 -0.316 0.000 1.078 131 S CB 1.040 64.141 63.200 -0.164 0.000 0.987 131 S HN 0.662 nan 8.310 nan 0.000 0.482 132 R N 3.193 123.572 120.500 -0.201 0.000 2.083 132 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 132 R C 2.203 178.517 176.300 0.022 0.000 1.137 132 R CA 2.273 58.438 56.100 0.109 0.000 0.951 132 R CB -0.471 29.936 30.300 0.179 0.000 0.851 132 R HN 0.886 nan 8.270 nan 0.000 0.434 133 Q N -0.301 119.465 119.800 -0.056 0.000 2.124 133 Q HA -0.146 4.193 4.340 -0.000 0.000 0.202 133 Q C 1.874 177.778 176.000 -0.159 0.000 0.977 133 Q CA 1.700 57.449 55.803 -0.090 0.000 0.850 133 Q CB -0.126 28.552 28.738 -0.100 0.000 0.901 133 Q HN 0.481 nan 8.270 nan 0.000 0.429 134 A N 1.017 123.709 122.820 -0.214 0.000 1.858 134 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 134 A C 1.981 179.263 177.584 -0.504 0.000 1.190 134 A CA 1.417 53.189 52.037 -0.441 0.000 0.617 134 A CB -0.660 18.178 19.000 -0.270 0.000 0.827 134 A HN 0.472 nan 8.150 nan 0.000 0.443 135 I N 0.120 120.639 120.570 -0.086 0.000 2.163 135 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 135 I C 2.252 178.417 176.117 0.080 0.000 1.085 135 I CA 1.794 63.176 61.300 0.136 0.000 1.347 135 I CB -1.323 36.822 38.000 0.242 0.000 1.044 135 I HN 0.376 nan 8.210 nan 0.000 0.408 136 K N 0.501 120.931 120.400 0.050 0.000 2.147 136 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 136 K C 2.176 178.842 176.600 0.111 0.000 1.049 136 K CA 1.319 57.673 56.287 0.112 0.000 0.936 136 K CB -0.472 32.099 32.500 0.118 0.000 0.722 136 K HN 0.441 nan 8.250 nan 0.000 0.446 137 G N 0.795 109.563 108.800 -0.055 0.000 2.402 137 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 137 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 137 G C 1.177 175.982 174.900 -0.158 0.000 1.162 137 G CA 0.488 45.505 45.100 -0.139 0.000 0.777 137 G HN 0.104 nan 8.290 nan 0.000 0.539 138 F N 0.734 120.655 119.950 -0.048 0.000 2.146 138 F HA 0.140 4.667 4.527 -0.000 0.000 0.298 138 F C 2.587 178.346 175.800 -0.069 0.000 1.096 138 F CA 0.369 58.305 58.000 -0.108 0.000 1.275 138 F CB -0.675 38.310 39.000 -0.023 0.000 1.008 138 F HN 0.027 nan 8.300 nan 0.000 0.480 139 L N -0.166 121.164 121.223 0.179 0.000 2.109 139 L HA -0.175 4.164 4.340 -0.000 0.000 0.207 139 L C 2.505 179.433 176.870 0.096 0.000 1.086 139 L CA 1.274 56.210 54.840 0.159 0.000 0.760 139 L CB -0.573 41.624 42.059 0.229 0.000 0.910 139 L HN 0.103 nan 8.230 nan 0.000 0.437 140 K N 0.652 121.057 120.400 0.008 0.000 2.097 140 K HA -0.140 4.179 4.320 -0.000 0.000 0.205 140 K C 2.132 178.638 176.600 -0.157 0.000 1.050 140 K CA 1.179 57.376 56.287 -0.150 0.000 0.938 140 K CB -0.032 32.203 32.500 -0.443 0.000 0.718 140 K HN 0.225 nan 8.250 nan 0.000 0.442 141 A N 1.465 124.211 122.820 -0.124 0.000 1.933 141 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 141 A C 2.019 179.507 177.584 -0.159 0.000 1.175 141 A CA 1.897 53.861 52.037 -0.121 0.000 0.628 141 A CB -0.394 18.558 19.000 -0.080 0.000 0.814 141 A HN 0.328 nan 8.150 nan 0.000 0.444 142 K N -1.054 119.199 120.400 -0.246 0.000 2.044 142 K HA 0.055 4.375 4.320 -0.000 0.000 0.204 142 K C 1.089 177.319 176.600 -0.616 0.000 1.049 142 K CA 1.532 57.517 56.287 -0.503 0.000 0.945 142 K CB -0.445 31.570 32.500 -0.810 0.000 0.724 142 K HN 0.351 nan 8.250 nan 0.000 0.440 143 F N -0.960 118.901 119.950 -0.149 0.000 2.746 143 F HA 0.339 4.865 4.527 -0.000 0.000 0.297 143 F C 1.577 177.317 175.800 -0.101 0.000 1.113 143 F CA 0.427 58.346 58.000 -0.135 0.000 1.367 143 F CB 0.693 39.587 39.000 -0.175 0.000 1.111 143 F HN 0.313 nan 8.300 nan 0.000 0.590 144 G N -0.420 108.375 108.800 -0.009 0.000 2.234 144 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.235 144 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.235 144 G C 0.354 175.166 174.900 -0.146 0.000 0.997 144 G CA -0.135 44.921 45.100 -0.073 0.000 0.623 144 G HN 0.156 nan 8.290 nan 0.000 0.514 145 K N -0.527 119.796 120.400 -0.129 0.000 2.480 145 K HA 0.656 4.976 4.320 -0.000 0.000 0.258 145 K C -0.823 175.660 176.600 -0.195 0.000 0.990 145 K CA -0.982 55.181 56.287 -0.207 0.000 0.857 145 K CB 1.084 33.524 32.500 -0.101 0.000 1.384 145 K HN 0.008 nan 8.250 nan 0.000 0.446 146 F N 3.252 123.193 119.950 -0.014 0.000 2.456 146 F HA 0.217 4.744 4.527 -0.000 0.000 0.358 146 F C -1.367 174.394 175.800 -0.065 0.000 1.095 146 F CA -1.241 56.742 58.000 -0.027 0.000 1.216 146 F CB 0.236 39.212 39.000 -0.040 0.000 1.125 146 F HN 0.219 nan 8.300 nan 0.000 0.549 147 P HA 0.347 nan 4.420 nan 0.000 0.284 147 P C -0.670 176.562 177.300 -0.114 0.000 1.292 147 P CA -0.591 62.485 63.100 -0.040 0.000 0.800 147 P CB 1.385 33.092 31.700 0.012 0.000 1.188 148 G N 0.572 109.205 108.800 -0.279 0.000 2.417 148 G HA2 0.579 4.539 3.960 -0.000 0.000 0.320 148 G HA3 0.579 4.539 3.960 -0.000 0.000 0.320 148 G C -0.720 174.002 174.900 -0.296 0.000 1.204 148 G CA -0.660 44.244 45.100 -0.326 0.000 0.923 148 G HN 0.327 nan 8.290 nan 0.000 0.466 149 L N 2.598 123.692 121.223 -0.214 0.000 2.309 149 L HA 0.589 4.929 4.340 -0.000 0.000 0.282 149 L C 0.119 176.861 176.870 -0.213 0.000 1.036 149 L CA -0.908 53.792 54.840 -0.232 0.000 0.806 149 L CB 1.579 43.506 42.059 -0.220 0.000 1.220 149 L HN 0.307 nan 8.230 nan 0.000 0.429 150 R N 2.298 122.672 120.500 -0.210 0.000 2.439 150 R HA 0.533 4.873 4.340 -0.000 0.000 0.310 150 R C -1.294 174.931 176.300 -0.124 0.000 0.955 150 R CA -0.495 55.533 56.100 -0.120 0.000 0.853 150 R CB 1.877 32.144 30.300 -0.055 0.000 1.171 150 R HN 0.603 nan 8.270 nan 0.000 0.449 151 c N 1.648 120.195 118.600 -0.088 0.000 2.595 151 c HA 0.626 5.196 4.570 -0.000 0.000 0.338 151 c C 0.125 174.224 174.090 0.015 0.000 1.219 151 c CA -0.721 55.585 56.329 -0.039 0.000 1.811 151 c CB 1.957 44.442 42.510 -0.042 0.000 2.313 151 c HN 0.707 nan 8.230 nan 0.000 0.499 152 R N 0.371 120.918 120.500 0.078 0.000 2.686 152 R HA 0.579 4.919 4.340 -0.000 0.000 0.283 152 R C -1.278 175.146 176.300 0.207 0.000 0.978 152 R CA -0.335 55.726 56.100 -0.066 0.000 0.897 152 R CB 2.185 32.120 30.300 -0.608 0.000 1.192 152 R HN 0.690 nan 8.270 nan 0.000 0.457 153 T N 1.202 115.844 114.554 0.147 0.000 2.767 153 T HA 0.067 4.417 4.350 -0.000 0.000 0.284 153 T C -0.445 174.504 174.700 0.414 0.000 0.973 153 T CA -0.533 61.748 62.100 0.301 0.000 0.996 153 T CB 1.073 70.046 68.868 0.174 0.000 0.927 153 T HN 0.372 nan 8.240 nan 0.000 0.456 154 D N 3.964 124.688 120.400 0.540 0.000 2.401 154 D HA 0.066 4.705 4.640 -0.000 0.000 0.254 154 D C -1.544 174.907 176.300 0.252 0.000 1.192 154 D CA -1.777 52.481 54.000 0.429 0.000 0.885 154 D CB 1.540 42.509 40.800 0.282 0.000 1.147 154 D HN 0.140 nan 8.370 nan 0.000 0.478 155 P HA -0.116 nan 4.420 nan 0.000 0.221 155 P C 1.057 178.417 177.300 0.100 0.000 1.145 155 P CA 0.922 64.100 63.100 0.129 0.000 0.795 155 P CB 0.405 32.171 31.700 0.109 0.000 0.775 156 Q N -1.616 118.244 119.800 0.100 0.000 2.200 156 Q HA 0.011 4.351 4.340 -0.000 0.000 0.197 156 Q C 2.034 178.080 176.000 0.077 0.000 0.953 156 Q CA 1.968 57.815 55.803 0.073 0.000 0.851 156 Q CB -1.003 27.768 28.738 0.055 0.000 0.938 156 Q HN 0.342 nan 8.270 nan 0.000 0.488 157 T N -2.334 112.279 114.554 0.099 0.000 3.037 157 T HA 0.120 4.469 4.350 -0.000 0.000 0.251 157 T C 0.602 175.366 174.700 0.107 0.000 1.079 157 T CA 0.058 62.217 62.100 0.098 0.000 1.067 157 T CB 0.352 69.289 68.868 0.114 0.000 0.948 157 T HN 0.001 nan 8.240 nan 0.000 0.496 158 K N 0.154 120.634 120.400 0.133 0.000 3.446 158 K HA -0.105 4.215 4.320 -0.000 0.000 0.312 158 K C -0.050 176.635 176.600 0.140 0.000 1.329 158 K CA 0.500 56.864 56.287 0.129 0.000 0.935 158 K CB -2.845 29.707 32.500 0.088 0.000 1.281 158 K HN 0.509 nan 8.250 nan 0.000 0.457 159 V N 1.517 121.535 119.914 0.175 0.000 2.614 159 V HA 0.204 4.324 4.120 -0.000 0.000 0.291 159 V C 1.012 177.225 176.094 0.199 0.000 1.049 159 V CA -0.231 62.139 62.300 0.116 0.000 1.038 159 V CB 1.718 33.581 31.823 0.067 0.000 0.980 159 V HN 0.295 nan 8.190 nan 0.000 0.481 160 S N 3.972 119.724 115.700 0.087 0.000 2.480 160 S HA 0.668 5.137 4.470 -0.000 0.000 0.286 160 S C -1.175 173.511 174.600 0.142 0.000 1.180 160 S CA -0.417 57.910 58.200 0.211 0.000 1.075 160 S CB 0.216 63.526 63.200 0.185 0.000 0.996 160 S HN 0.463 nan 8.310 nan 0.000 0.487 161 Y N 2.820 123.306 120.300 0.310 0.000 2.446 161 Y HA 0.509 5.058 4.550 -0.000 0.000 0.345 161 Y C -0.090 175.933 175.900 0.205 0.000 0.984 161 Y CA -1.145 57.150 58.100 0.325 0.000 1.058 161 Y CB 1.179 39.850 38.460 0.353 0.000 1.220 161 Y HN 0.567 nan 8.280 nan 0.000 0.455 162 L N 3.792 125.175 121.223 0.266 0.000 2.410 162 L HA 0.290 4.630 4.340 -0.000 0.000 0.273 162 L C 0.469 177.459 176.870 0.200 0.000 1.144 162 L CA 0.263 55.046 54.840 -0.095 0.000 0.863 162 L CB 0.555 42.364 42.059 -0.417 0.000 1.140 162 L HN 0.695 nan 8.230 nan 0.000 0.463 163 V N 0.491 120.485 119.914 0.134 0.000 3.359 163 V HA 0.483 4.603 4.120 -0.000 0.000 0.245 163 V C 0.420 176.643 176.094 0.214 0.000 1.247 163 V CA 0.004 62.443 62.300 0.232 0.000 1.145 163 V CB -0.274 31.659 31.823 0.183 0.000 0.906 163 V HN 0.771 nan 8.190 nan 0.000 0.464 164 E N -0.226 120.042 120.200 0.114 0.000 2.383 164 E HA 0.722 5.072 4.350 -0.000 0.000 0.275 164 E C -1.889 174.681 176.600 -0.049 0.000 0.918 164 E CA -0.706 55.760 56.400 0.109 0.000 0.764 164 E CB 3.333 33.062 29.700 0.048 0.000 1.252 164 E HN 0.065 nan 8.360 nan 0.000 0.449 165 V N 1.844 121.680 119.914 -0.130 0.000 2.531 165 V HA 0.329 4.449 4.120 -0.000 0.000 0.301 165 V C -0.606 175.228 176.094 -0.434 0.000 1.034 165 V CA -0.798 61.312 62.300 -0.315 0.000 0.865 165 V CB 1.835 33.388 31.823 -0.450 0.000 0.995 165 V HN 0.417 nan 8.190 nan 0.000 0.424 166 V N 3.720 123.343 119.914 -0.484 0.000 2.435 166 V HA 0.803 4.923 4.120 -0.000 0.000 0.290 166 V C 0.379 176.120 176.094 -0.588 0.000 1.030 166 V CA -0.492 61.440 62.300 -0.614 0.000 0.881 166 V CB 1.730 33.038 31.823 -0.859 0.000 0.983 166 V HN 0.982 nan 8.190 nan 0.000 0.445 167 A N 3.914 126.376 122.820 -0.597 0.000 2.287 167 A HA 0.623 4.943 4.320 -0.000 0.000 0.317 167 A C -0.336 177.017 177.584 -0.386 0.000 1.220 167 A CA -0.335 51.300 52.037 -0.671 0.000 0.835 167 A CB 0.606 18.955 19.000 -1.085 0.000 1.180 167 A HN 0.848 nan 8.150 nan 0.000 0.500 168 c N 2.160 120.526 118.600 -0.390 0.000 2.350 168 c HA 0.742 5.312 4.570 -0.000 0.000 0.348 168 c C -0.255 173.688 174.090 -0.245 0.000 1.260 168 c CA -0.219 56.031 56.329 -0.132 0.000 1.966 168 c CB -0.967 41.512 42.510 -0.052 0.000 2.380 168 c HN 0.693 nan 8.230 nan 0.000 0.535 169 F N 1.029 121.072 119.950 0.154 0.000 2.577 169 F HA 0.634 5.161 4.527 -0.000 0.000 0.318 169 F C 0.689 176.651 175.800 0.270 0.000 1.065 169 F CA -0.492 57.608 58.000 0.167 0.000 0.929 169 F CB 1.069 40.136 39.000 0.113 0.000 1.237 169 F HN 0.712 nan 8.300 nan 0.000 0.468 170 A N 1.076 124.149 122.820 0.422 0.000 2.310 170 A HA 0.198 4.518 4.320 -0.000 0.000 0.260 170 A C 1.187 179.049 177.584 0.463 0.000 1.112 170 A CA -0.078 52.160 52.037 0.335 0.000 0.804 170 A CB 0.085 19.228 19.000 0.238 0.000 1.081 170 A HN 0.940 nan 8.150 nan 0.000 0.499 171 Q N -0.266 119.737 119.800 0.339 0.000 2.364 171 Q HA -0.200 4.140 4.340 -0.000 0.000 0.209 171 Q C 0.550 176.926 176.000 0.626 0.000 0.977 171 Q CA 1.676 57.731 55.803 0.421 0.000 0.885 171 Q CB -0.491 28.271 28.738 0.039 0.000 0.941 171 Q HN 0.800 nan 8.270 nan 0.000 0.464 172 D N 0.304 120.972 120.400 0.446 0.000 2.371 172 D HA 0.011 4.651 4.640 -0.000 0.000 0.221 172 D C 1.249 177.837 176.300 0.480 0.000 0.986 172 D CA 0.837 55.088 54.000 0.418 0.000 0.899 172 D CB -0.377 40.574 40.800 0.251 0.000 0.902 172 D HN 0.444 nan 8.370 nan 0.000 0.530 173 G N -0.184 108.878 108.800 0.437 0.000 2.168 173 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.257 173 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.257 173 G C 0.919 175.660 174.900 -0.264 0.000 0.997 173 G CA 1.166 46.201 45.100 -0.108 0.000 0.708 173 G HN 0.812 nan 8.290 nan 0.000 0.520 174 S N -2.920 112.822 115.700 0.069 0.000 2.784 174 S HA 0.283 4.753 4.470 -0.000 0.000 0.266 174 S C 0.562 175.363 174.600 0.336 0.000 1.079 174 S CA 0.992 59.244 58.200 0.086 0.000 0.989 174 S CB 0.622 63.865 63.200 0.071 0.000 0.926 174 S HN 0.554 nan 8.310 nan 0.000 0.497 175 T N 4.106 118.859 114.554 0.333 0.000 2.729 175 T HA 0.530 4.880 4.350 -0.000 0.000 0.296 175 T C -0.437 174.391 174.700 0.214 0.000 0.928 175 T CA -0.297 61.951 62.100 0.245 0.000 1.045 175 T CB 0.938 69.907 68.868 0.169 0.000 0.902 175 T HN 0.264 nan 8.240 nan 0.000 0.500 176 L N 5.655 126.890 121.223 0.019 0.000 2.456 176 L HA 0.517 4.857 4.340 -0.000 0.000 0.272 176 L C -0.095 176.697 176.870 -0.129 0.000 1.189 176 L CA 0.229 54.884 54.840 -0.308 0.000 0.846 176 L CB 0.113 41.986 42.059 -0.309 0.000 1.111 176 L HN 0.649 nan 8.230 nan 0.000 0.475 177 I N -0.731 119.750 120.570 -0.149 0.000 3.174 177 I HA 0.523 4.693 4.170 -0.000 0.000 0.313 177 I C -1.011 175.084 176.117 -0.037 0.000 1.155 177 I CA -1.092 60.188 61.300 -0.034 0.000 0.977 177 I CB 1.903 39.929 38.000 0.043 0.000 1.248 177 I HN 0.327 nan 8.210 nan 0.000 0.453 178 D N 2.319 122.738 120.400 0.033 0.000 2.382 178 D HA 0.212 4.852 4.640 -0.000 0.000 0.245 178 D C -0.362 175.981 176.300 0.072 0.000 1.120 178 D CA 0.038 54.095 54.000 0.094 0.000 0.890 178 D CB 1.413 42.338 40.800 0.210 0.000 1.201 178 D HN 0.502 nan 8.370 nan 0.000 0.433 179 c N 0.799 119.422 118.600 0.039 0.000 2.500 179 c HA 0.343 4.912 4.570 -0.000 0.000 0.367 179 c C 1.795 175.906 174.090 0.035 0.000 1.283 179 c CA -0.320 55.999 56.329 -0.016 0.000 2.456 179 c CB 0.795 43.193 42.510 -0.187 0.000 2.457 179 c HN 0.766 nan 8.230 nan 0.000 0.632 180 T N -1.496 113.101 114.554 0.070 0.000 3.091 180 T HA 0.276 4.626 4.350 -0.000 0.000 0.277 180 T C 0.100 174.835 174.700 0.058 0.000 0.996 180 T CA -0.168 61.970 62.100 0.064 0.000 0.897 180 T CB 0.056 68.985 68.868 0.101 0.000 1.109 180 T HN 0.749 nan 8.240 nan 0.000 0.534 181 R N 0.598 121.128 120.500 0.050 0.000 2.626 181 R HA 0.497 4.837 4.340 -0.000 0.000 0.274 181 R C -2.076 174.209 176.300 -0.024 0.000 1.031 181 R CA -0.408 55.727 56.100 0.059 0.000 0.898 181 R CB 1.636 32.056 30.300 0.200 0.000 1.222 181 R HN 0.138 nan 8.270 nan 0.000 0.455 182 D N 1.640 122.030 120.400 -0.017 0.000 2.527 182 D HA 0.212 4.852 4.640 -0.000 0.000 0.233 182 D C 0.029 176.328 176.300 -0.002 0.000 1.063 182 D CA -0.236 53.737 54.000 -0.045 0.000 0.880 182 D CB 2.493 43.267 40.800 -0.045 0.000 1.457 182 D HN 0.661 nan 8.370 nan 0.000 0.475 183 T N -2.664 111.882 114.554 -0.012 0.000 3.266 183 T HA 0.338 4.688 4.350 -0.000 0.000 0.278 183 T C 0.242 174.945 174.700 0.006 0.000 1.010 183 T CA -0.322 61.788 62.100 0.017 0.000 0.909 183 T CB -0.783 68.107 68.868 0.037 0.000 1.122 183 T HN 0.254 nan 8.240 nan 0.000 0.536 184 c N 1.093 119.693 118.600 -0.001 0.000 2.454 184 c HA 0.909 5.479 4.570 -0.000 0.000 0.336 184 c C 1.453 175.607 174.090 0.106 0.000 1.189 184 c CA -0.732 55.621 56.329 0.040 0.000 1.877 184 c CB 1.056 43.553 42.510 -0.020 0.000 2.348 184 c HN 0.740 nan 8.230 nan 0.000 0.508 185 G N 0.597 109.492 108.800 0.158 0.000 2.525 185 G HA2 0.471 4.431 3.960 -0.000 0.000 0.287 185 G HA3 0.471 4.431 3.960 -0.000 0.000 0.287 185 G C 0.997 175.979 174.900 0.138 0.000 1.350 185 G CA 0.333 45.504 45.100 0.118 0.000 1.039 185 G HN 1.051 nan 8.290 nan 0.000 0.513 186 A N -0.804 122.053 122.820 0.063 0.000 2.019 186 A HA 0.053 4.373 4.320 -0.000 0.000 0.219 186 A C 1.104 178.659 177.584 -0.047 0.000 1.164 186 A CA 0.986 53.031 52.037 0.014 0.000 0.644 186 A CB -0.311 18.680 19.000 -0.015 0.000 0.805 186 A HN 0.511 nan 8.150 nan 0.000 0.449 187 N N -1.619 117.060 118.700 -0.036 0.000 2.284 187 N HA 0.658 5.398 4.740 -0.000 0.000 0.289 187 N C -1.240 174.238 175.510 -0.054 0.000 1.179 187 N CA -0.160 52.772 53.050 -0.198 0.000 0.774 187 N CB 2.213 40.617 38.487 -0.140 0.000 1.548 187 N HN 0.259 nan 8.380 nan 0.000 0.473 188 F N -1.438 118.517 119.950 0.007 0.000 2.741 188 F HA 0.545 5.072 4.527 -0.000 0.000 0.311 188 F C -1.389 174.412 175.800 0.003 0.000 1.149 188 F CA -1.224 56.775 58.000 -0.001 0.000 0.930 188 F CB 0.675 39.700 39.000 0.041 0.000 1.312 188 F HN 0.080 nan 8.300 nan 0.000 0.450 189 I N 2.764 123.451 120.570 0.195 0.000 2.428 189 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 189 I C -0.593 175.820 176.117 0.493 0.000 1.019 189 I CA -0.059 61.316 61.300 0.124 0.000 1.351 189 I CB 0.874 38.680 38.000 -0.323 0.000 1.412 189 I HN 0.715 nan 8.210 nan 0.000 0.513 190 F N 0.000 120.098 119.950 0.247 0.000 2.286 190 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 190 F CA 0.000 58.151 58.000 0.252 0.000 1.383 190 F CB 0.000 39.171 39.000 0.286 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574