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 2cio_1_A DATA FIRST_RESID 1 DATA SEQUENCE IPEYVDWRQK GAVTPVKNQG ScGSXWAFSA VVTIEGIIKI RTGNLNQYSE DATA SEQUENCE QELLDcDRRS YGcNGGYPWS ALQLVAQYGI HYRNTYPYEG VQRYcRSREK DATA SEQUENCE GPYAAKTDGV RQVQPYNEGA LLYSIANQPV SVVLEAAGKD FQLYRGGIFV DATA SEQUENCE GPcGNKVDHA VAAVGYGPNY ILIKNSWGTG WGENGYIRIK RGTGNSYGVc DATA SEQUENCE GLYTSSFYPV KN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.174 176.117 0.096 0.000 1.063 1 I CA 0.000 61.358 61.300 0.097 0.000 1.566 1 I CB 0.000 38.080 38.000 0.133 0.000 1.214 2 P HA 0.349 nan 4.420 nan 0.000 0.274 2 P C 0.046 177.413 177.300 0.112 0.000 1.256 2 P CA -0.064 63.078 63.100 0.070 0.000 0.795 2 P CB 1.119 32.830 31.700 0.019 0.000 1.038 3 E N -1.342 118.883 120.200 0.041 0.000 2.358 3 E HA -0.044 4.407 4.350 0.168 0.000 0.195 3 E C -0.291 176.075 176.600 -0.391 0.000 1.010 3 E CA 0.815 57.152 56.400 -0.106 0.000 0.856 3 E CB -0.097 29.501 29.700 -0.170 0.000 0.795 3 E HN 0.411 nan 8.360 nan 0.000 0.504 4 Y N -0.896 119.334 120.300 -0.117 0.000 2.442 4 Y HA 0.454 5.104 4.550 0.167 0.000 0.344 4 Y C -0.578 175.008 175.900 -0.523 0.000 0.976 4 Y CA -1.015 56.905 58.100 -0.300 0.000 1.040 4 Y CB 1.867 40.224 38.460 -0.171 0.000 1.228 4 Y HN -0.370 nan 8.280 nan 0.000 0.451 5 V N 2.787 122.304 119.914 -0.663 0.000 2.686 5 V HA 0.444 4.665 4.120 0.168 0.000 0.306 5 V C -1.476 174.339 176.094 -0.465 0.000 1.065 5 V CA -0.735 61.161 62.300 -0.672 0.000 0.894 5 V CB 2.169 33.436 31.823 -0.926 0.000 1.004 5 V HN 0.744 nan 8.190 nan 0.000 0.424 6 D N 2.537 122.674 120.400 -0.438 0.000 2.375 6 D HA 0.255 4.996 4.640 0.168 0.000 0.241 6 D C 0.086 176.236 176.300 -0.250 0.000 1.361 6 D CA -0.450 53.407 54.000 -0.238 0.000 0.995 6 D CB 1.008 41.737 40.800 -0.118 0.000 1.312 6 D HN 0.473 nan 8.370 nan 0.000 0.576 7 W N 2.556 123.850 121.300 -0.011 0.000 2.468 7 W HA -0.017 4.749 4.660 0.177 0.000 0.262 7 W C 2.107 178.636 176.519 0.016 0.000 1.241 7 W CA 0.106 57.456 57.345 0.007 0.000 1.232 7 W CB 0.204 29.682 29.460 0.031 0.000 1.124 7 W HN 0.299 nan 8.180 nan 0.000 0.597 8 R N -0.111 120.497 120.500 0.180 0.000 2.096 8 R HA -0.149 4.292 4.340 0.168 0.000 0.235 8 R C 2.074 178.413 176.300 0.064 0.000 1.127 8 R CA 1.022 57.189 56.100 0.113 0.000 0.968 8 R CB -0.548 29.764 30.300 0.019 0.000 0.861 8 R HN 0.222 nan 8.270 nan 0.000 0.440 9 Q N 0.742 120.546 119.800 0.007 0.000 2.291 9 Q HA -0.080 4.361 4.340 0.168 0.000 0.205 9 Q C 1.042 177.042 176.000 -0.001 0.000 0.970 9 Q CA 1.173 56.961 55.803 -0.025 0.000 0.876 9 Q CB 0.211 28.900 28.738 -0.082 0.000 0.935 9 Q HN 0.302 nan 8.270 nan 0.000 0.455 10 K N -0.633 119.793 120.400 0.043 0.000 2.410 10 K HA 0.149 4.570 4.320 0.168 0.000 0.200 10 K C 0.619 177.313 176.600 0.157 0.000 1.023 10 K CA 0.358 56.703 56.287 0.098 0.000 1.149 10 K CB 0.520 33.097 32.500 0.128 0.000 0.859 10 K HN 0.235 nan 8.250 nan 0.000 0.514 11 G N 1.108 109.985 108.800 0.130 0.000 2.225 11 G HA2 -0.327 3.734 3.960 0.168 0.000 0.267 11 G HA3 -0.327 3.734 3.960 0.168 0.000 0.267 11 G C 0.522 175.507 174.900 0.141 0.000 1.024 11 G CA 0.362 45.531 45.100 0.115 0.000 0.784 11 G HN 0.414 nan 8.290 nan 0.000 0.507 12 A N -1.276 121.665 122.820 0.203 0.000 2.430 12 A HA 0.704 5.125 4.320 0.168 0.000 0.243 12 A C 0.617 178.283 177.584 0.136 0.000 1.254 12 A CA 0.795 52.930 52.037 0.163 0.000 0.914 12 A CB 0.809 19.914 19.000 0.174 0.000 0.998 12 A HN 1.354 nan 8.150 nan 0.000 0.515 13 V N 1.109 121.120 119.914 0.162 0.000 2.638 13 V HA 0.547 4.768 4.120 0.168 0.000 0.306 13 V C 0.316 176.495 176.094 0.141 0.000 1.052 13 V CA 0.097 62.495 62.300 0.165 0.000 0.885 13 V CB 2.095 34.059 31.823 0.235 0.000 0.999 13 V HN 0.541 nan 8.190 nan 0.000 0.424 14 T N 4.987 119.612 114.554 0.118 0.000 2.824 14 T HA 0.626 5.077 4.350 0.168 0.000 0.277 14 T C -2.611 172.156 174.700 0.111 0.000 0.975 14 T CA -1.761 60.394 62.100 0.092 0.000 0.966 14 T CB 1.297 70.200 68.868 0.058 0.000 1.054 14 T HN 0.499 nan 8.240 nan 0.000 0.533 15 P HA 0.186 nan 4.420 nan 0.000 0.269 15 P C -0.431 176.914 177.300 0.074 0.000 1.217 15 P CA -0.520 62.638 63.100 0.096 0.000 0.783 15 P CB 0.197 31.940 31.700 0.073 0.000 0.898 16 V N 3.244 123.193 119.914 0.058 0.000 2.655 16 V HA 0.042 4.263 4.120 0.168 0.000 0.300 16 V C 0.825 176.925 176.094 0.009 0.000 1.044 16 V CA 0.544 62.833 62.300 -0.018 0.000 1.095 16 V CB -0.035 31.752 31.823 -0.061 0.000 0.952 16 V HN 0.463 nan 8.190 nan 0.000 0.485 17 K N 3.171 123.563 120.400 -0.013 0.000 2.245 17 K HA 0.487 4.908 4.320 0.168 0.000 0.234 17 K C -0.456 176.064 176.600 -0.133 0.000 1.021 17 K CA -0.984 55.303 56.287 -0.000 0.000 0.898 17 K CB 1.092 33.691 32.500 0.164 0.000 1.163 17 K HN 0.571 nan 8.250 nan 0.000 0.459 18 N N 1.462 120.067 118.700 -0.157 0.000 2.504 18 N HA 0.038 4.879 4.740 0.168 0.000 0.280 18 N C 0.362 175.686 175.510 -0.309 0.000 1.052 18 N CA -0.198 52.748 53.050 -0.174 0.000 0.887 18 N CB 1.157 39.635 38.487 -0.015 0.000 1.323 18 N HN 0.543 nan 8.380 nan 0.000 0.509 19 Q N 2.542 122.002 119.800 -0.567 0.000 2.369 19 Q HA 0.148 4.589 4.340 0.168 0.000 0.206 19 Q C 0.949 176.995 176.000 0.077 0.000 0.963 19 Q CA 0.690 56.184 55.803 -0.515 0.000 0.894 19 Q CB -0.083 28.305 28.738 -0.583 0.000 0.965 19 Q HN 0.669 nan 8.270 nan 0.000 0.475 20 G N 1.211 110.025 108.800 0.023 0.000 2.569 20 G HA2 -0.306 3.755 3.960 0.168 0.000 0.259 20 G HA3 -0.306 3.755 3.960 0.168 0.000 0.259 20 G C -0.203 174.704 174.900 0.011 0.000 1.263 20 G CA 0.037 45.161 45.100 0.041 0.000 0.928 20 G HN 0.375 nan 8.290 nan 0.000 0.572 21 S N -0.011 115.699 115.700 0.017 0.000 3.697 21 S HA 0.445 5.016 4.470 0.168 0.000 0.207 21 S C -0.004 174.624 174.600 0.046 0.000 1.459 21 S CA 0.523 58.725 58.200 0.003 0.000 1.122 21 S CB -0.444 62.749 63.200 -0.011 0.000 1.311 21 S HN 1.368 nan 8.310 nan 0.000 0.487 22 c N 0.680 119.334 118.600 0.090 0.000 2.701 22 c HA 0.679 5.350 4.570 0.168 0.000 0.336 22 c C 0.841 175.032 174.090 0.169 0.000 1.123 22 c CA -0.668 55.745 56.329 0.140 0.000 1.326 22 c CB 0.497 43.124 42.510 0.194 0.000 1.833 22 c HN 0.591 nan 8.230 nan 0.000 0.473 23 G N 4.703 113.615 108.800 0.187 0.000 3.316 23 G HA2 0.422 4.482 3.960 0.168 0.000 0.255 23 G HA3 0.422 4.482 3.960 0.168 0.000 0.255 23 G C 0.428 175.517 174.900 0.314 0.000 0.880 23 G CA 0.541 45.781 45.100 0.234 0.000 1.956 23 G HN 1.196 nan 8.290 nan 0.000 0.634 27 A N 1.325 123.591 122.820 -0.924 0.000 1.929 27 A HA 0.076 4.497 4.320 0.168 0.000 0.216 27 A C 1.778 179.044 177.584 -0.530 0.000 1.176 27 A CA 1.792 53.311 52.037 -0.862 0.000 0.628 27 A CB -1.166 17.039 19.000 -1.326 0.000 0.816 27 A HN 0.150 nan 8.150 nan 0.000 0.444 28 F N 0.210 119.893 119.950 -0.445 0.000 2.102 28 F HA -0.166 4.480 4.527 0.197 0.000 0.298 28 F C 3.001 178.677 175.800 -0.206 0.000 1.105 28 F CA 1.701 59.514 58.000 -0.312 0.000 1.239 28 F CB -0.595 38.213 39.000 -0.320 0.000 0.991 28 F HN 0.260 nan 8.300 nan 0.000 0.474 29 S N -0.073 115.622 115.700 -0.008 0.000 2.359 29 S HA -0.260 4.311 4.470 0.168 0.000 0.223 29 S C 2.324 176.925 174.600 0.002 0.000 1.039 29 S CA 1.422 59.620 58.200 -0.004 0.000 1.042 29 S CB -0.698 62.505 63.200 0.004 0.000 0.915 29 S HN 0.322 nan 8.310 nan 0.000 0.439 30 A N 0.708 123.514 122.820 -0.024 0.000 1.883 30 A HA -0.035 4.386 4.320 0.168 0.000 0.217 30 A C 2.384 179.934 177.584 -0.057 0.000 1.186 30 A CA 1.909 53.931 52.037 -0.026 0.000 0.624 30 A CB -1.151 17.823 19.000 -0.043 0.000 0.822 30 A HN 0.475 nan 8.150 nan 0.000 0.444 31 V N -0.263 119.584 119.914 -0.113 0.000 2.407 31 V HA -0.234 3.987 4.120 0.168 0.000 0.248 31 V C 2.576 178.662 176.094 -0.013 0.000 1.055 31 V CA 1.916 64.163 62.300 -0.088 0.000 1.049 31 V CB -0.680 31.040 31.823 -0.172 0.000 0.662 31 V HN 0.388 nan 8.190 nan 0.000 0.455 32 V N 0.911 120.823 119.914 -0.004 0.000 2.332 32 V HA -0.283 3.938 4.120 0.168 0.000 0.248 32 V C 2.810 178.917 176.094 0.022 0.000 1.055 32 V CA 2.618 64.937 62.300 0.032 0.000 1.038 32 V CB -1.213 30.638 31.823 0.047 0.000 0.651 32 V HN 0.853 nan 8.190 nan 0.000 0.450 33 T N -1.577 112.985 114.554 0.014 0.000 2.867 33 T HA -0.103 4.348 4.350 0.168 0.000 0.268 33 T C 1.829 176.510 174.700 -0.031 0.000 1.057 33 T CA 1.251 63.352 62.100 0.002 0.000 1.136 33 T CB -0.286 68.613 68.868 0.052 0.000 0.874 33 T HN 0.263 nan 8.240 nan 0.000 0.466 34 I N 1.909 122.456 120.570 -0.040 0.000 2.202 34 I HA -0.051 4.220 4.170 0.168 0.000 0.242 34 I C 2.606 178.701 176.117 -0.036 0.000 1.091 34 I CA 1.287 62.528 61.300 -0.099 0.000 1.368 34 I CB -1.303 36.584 38.000 -0.188 0.000 1.058 34 I HN 0.430 nan 8.210 nan 0.000 0.410 35 E N 0.975 121.234 120.200 0.098 0.000 2.085 35 E HA -0.184 4.267 4.350 0.168 0.000 0.194 35 E C 2.312 178.955 176.600 0.072 0.000 0.994 35 E CA 1.362 57.881 56.400 0.198 0.000 0.801 35 E CB -0.393 29.408 29.700 0.169 0.000 0.743 35 E HN 0.583 nan 8.360 nan 0.000 0.453 36 G N 1.263 110.051 108.800 -0.021 0.000 2.433 36 G HA2 -0.260 3.801 3.960 0.168 0.000 0.216 36 G HA3 -0.260 3.801 3.960 0.168 0.000 0.216 36 G C 1.586 176.369 174.900 -0.196 0.000 1.186 36 G CA 0.604 45.614 45.100 -0.150 0.000 0.779 36 G HN 0.163 nan 8.290 nan 0.000 0.543 37 I N 1.015 121.494 120.570 -0.152 0.000 2.394 37 I HA -0.047 4.224 4.170 0.168 0.000 0.251 37 I C 2.366 178.434 176.117 -0.083 0.000 1.136 37 I CA 0.405 61.623 61.300 -0.137 0.000 1.425 37 I CB -0.084 37.862 38.000 -0.090 0.000 1.079 37 I HN 0.053 nan 8.210 nan 0.000 0.425 38 I N 0.516 121.058 120.570 -0.047 0.000 2.226 38 I HA -0.268 4.003 4.170 0.168 0.000 0.245 38 I C 2.418 178.556 176.117 0.035 0.000 1.100 38 I CA 1.325 62.630 61.300 0.008 0.000 1.374 38 I CB -1.522 36.520 38.000 0.070 0.000 1.057 38 I HN 0.258 nan 8.210 nan 0.000 0.413 39 K N 1.817 122.238 120.400 0.035 0.000 2.063 39 K HA -0.125 4.296 4.320 0.168 0.000 0.208 39 K C 1.964 178.573 176.600 0.015 0.000 1.048 39 K CA 1.560 57.870 56.287 0.038 0.000 0.928 39 K CB -0.544 31.982 32.500 0.044 0.000 0.713 39 K HN 0.279 nan 8.250 nan 0.000 0.442 40 I N 0.379 120.920 120.570 -0.048 0.000 2.226 40 I HA -0.239 4.032 4.170 0.168 0.000 0.245 40 I C 2.121 178.235 176.117 -0.004 0.000 1.100 40 I CA 1.045 62.319 61.300 -0.043 0.000 1.374 40 I CB -0.138 37.757 38.000 -0.175 0.000 1.057 40 I HN 0.106 nan 8.210 nan 0.000 0.413 41 R N 0.046 120.537 120.500 -0.014 0.000 2.161 41 R HA 0.028 4.468 4.340 0.168 0.000 0.213 41 R C 2.037 178.348 176.300 0.017 0.000 1.055 41 R CA 1.636 57.736 56.100 0.001 0.000 0.996 41 R CB -0.902 29.392 30.300 -0.011 0.000 0.901 41 R HN 0.466 nan 8.270 nan 0.000 0.456 42 T N -4.812 109.758 114.554 0.027 0.000 2.959 42 T HA 0.244 4.695 4.350 0.168 0.000 0.254 42 T C 1.312 176.040 174.700 0.046 0.000 1.003 42 T CA 0.636 62.760 62.100 0.039 0.000 0.950 42 T CB 0.782 69.681 68.868 0.052 0.000 1.090 42 T HN 0.291 nan 8.240 nan 0.000 0.503 43 G N 1.518 110.347 108.800 0.049 0.000 2.159 43 G HA2 -0.238 3.822 3.960 0.168 0.000 0.256 43 G HA3 -0.238 3.822 3.960 0.168 0.000 0.256 43 G C -0.229 174.706 174.900 0.057 0.000 0.977 43 G CA 0.039 45.171 45.100 0.053 0.000 0.652 43 G HN 0.700 nan 8.290 nan 0.000 0.531 44 N N -0.315 118.426 118.700 0.068 0.000 2.392 44 N HA 0.606 5.447 4.740 0.168 0.000 0.283 44 N C -0.741 174.822 175.510 0.088 0.000 1.003 44 N CA -0.739 52.355 53.050 0.074 0.000 0.892 44 N CB 1.970 40.511 38.487 0.090 0.000 1.193 44 N HN 0.166 nan 8.380 nan 0.000 0.487 45 L N 3.078 124.340 121.223 0.065 0.000 2.257 45 L HA 0.471 4.912 4.340 0.168 0.000 0.290 45 L C -0.931 175.952 176.870 0.021 0.000 1.044 45 L CA -0.185 54.693 54.840 0.064 0.000 0.810 45 L CB 0.114 42.206 42.059 0.054 0.000 1.193 45 L HN 0.560 nan 8.230 nan 0.000 0.425 46 N N 3.541 122.249 118.700 0.013 0.000 2.312 46 N HA 0.405 5.246 4.740 0.168 0.000 0.296 46 N C -1.283 174.063 175.510 -0.272 0.000 1.193 46 N CA -0.708 52.239 53.050 -0.171 0.000 0.773 46 N CB 1.769 40.122 38.487 -0.224 0.000 1.435 46 N HN 0.577 nan 8.380 nan 0.000 0.484 47 Q N 0.736 120.347 119.800 -0.315 0.000 2.241 47 Q HA 0.403 4.844 4.340 0.168 0.000 0.254 47 Q C -0.976 174.782 176.000 -0.404 0.000 0.917 47 Q CA -0.295 55.367 55.803 -0.236 0.000 0.919 47 Q CB 1.197 29.873 28.738 -0.102 0.000 1.237 47 Q HN 0.493 nan 8.270 nan 0.000 0.434 48 Y N -0.396 119.936 120.300 0.053 0.000 2.602 48 Y HA 0.280 5.033 4.550 0.337 0.000 0.330 48 Y C 0.353 176.214 175.900 -0.063 0.000 1.114 48 Y CA -0.976 57.138 58.100 0.023 0.000 1.182 48 Y CB 1.820 40.262 38.460 -0.029 0.000 1.305 48 Y HN 0.432 nan 8.280 nan 0.000 0.502 49 S N 0.885 116.643 115.700 0.097 0.000 2.400 49 S HA 0.131 4.702 4.470 0.168 0.000 0.295 49 S C 0.439 174.879 174.600 -0.267 0.000 1.113 49 S CA -0.549 57.603 58.200 -0.080 0.000 1.064 49 S CB 0.095 63.249 63.200 -0.077 0.000 0.990 49 S HN 0.691 nan 8.310 nan 0.000 0.502 50 E N 3.163 123.119 120.200 -0.407 0.000 2.110 50 E HA -0.174 4.277 4.350 0.168 0.000 0.193 50 E C 1.886 178.209 176.600 -0.461 0.000 0.988 50 E CA 1.136 57.153 56.400 -0.638 0.000 0.804 50 E CB -0.121 28.796 29.700 -1.304 0.000 0.745 50 E HN 0.731 nan 8.360 nan 0.000 0.458 51 Q N 0.947 120.576 119.800 -0.286 0.000 2.135 51 Q HA -0.222 4.219 4.340 0.168 0.000 0.204 51 Q C 1.951 177.618 176.000 -0.556 0.000 0.981 51 Q CA 1.891 57.552 55.803 -0.236 0.000 0.856 51 Q CB -0.077 28.623 28.738 -0.063 0.000 0.902 51 Q HN 0.421 nan 8.270 nan 0.000 0.425 52 E N -0.661 118.986 120.200 -0.922 0.000 2.077 52 E HA -0.171 4.279 4.350 0.168 0.000 0.193 52 E C 1.795 178.170 176.600 -0.375 0.000 0.989 52 E CA 1.198 57.016 56.400 -0.969 0.000 0.800 52 E CB -0.140 29.114 29.700 -0.744 0.000 0.746 52 E HN 0.470 nan 8.360 nan 0.000 0.452 53 L N 0.406 121.438 121.223 -0.319 0.000 2.056 53 L HA -0.158 4.282 4.340 0.168 0.000 0.207 53 L C 2.644 179.477 176.870 -0.063 0.000 1.078 53 L CA 0.438 55.172 54.840 -0.176 0.000 0.749 53 L CB -0.470 41.427 42.059 -0.270 0.000 0.901 53 L HN 0.273 nan 8.230 nan 0.000 0.433 54 L N 0.061 121.152 121.223 -0.221 0.000 2.042 54 L HA -0.231 4.210 4.340 0.168 0.000 0.210 54 L C 1.918 178.853 176.870 0.108 0.000 1.076 54 L CA 1.970 56.796 54.840 -0.024 0.000 0.749 54 L CB -0.567 41.448 42.059 -0.074 0.000 0.893 54 L HN 0.200 nan 8.230 nan 0.000 0.432 55 D N -1.830 118.573 120.400 0.005 0.000 2.249 55 D HA -0.033 4.708 4.640 0.168 0.000 0.205 55 D C 2.008 178.338 176.300 0.050 0.000 0.962 55 D CA 1.272 55.299 54.000 0.045 0.000 0.860 55 D CB -0.014 40.817 40.800 0.051 0.000 0.955 55 D HN 0.440 nan 8.370 nan 0.000 0.505 56 c N -0.015 118.598 118.600 0.022 0.000 2.820 56 c HA 0.112 4.783 4.570 0.168 0.000 0.323 56 c C 0.914 174.993 174.090 -0.017 0.000 1.279 56 c CA -0.736 55.593 56.329 0.001 0.000 1.790 56 c CB 0.112 42.613 42.510 -0.015 0.000 2.328 56 c HN 0.130 nan 8.230 nan 0.000 0.579 57 D N 1.565 121.982 120.400 0.029 0.000 2.435 57 D HA 0.080 4.821 4.640 0.168 0.000 0.230 57 D C 1.211 177.450 176.300 -0.100 0.000 1.215 57 D CA 0.138 54.123 54.000 -0.026 0.000 0.947 57 D CB 0.251 41.073 40.800 0.036 0.000 1.048 57 D HN 0.190 nan 8.370 nan 0.000 0.512 58 R N 2.685 123.124 120.500 -0.102 0.000 2.310 58 R HA 0.049 4.490 4.340 0.168 0.000 0.202 58 R C 1.715 177.906 176.300 -0.181 0.000 0.933 58 R CA -0.009 56.026 56.100 -0.108 0.000 1.054 58 R CB -0.093 30.183 30.300 -0.041 0.000 0.985 58 R HN 0.453 nan 8.270 nan 0.000 0.489 59 R N 0.402 120.752 120.500 -0.249 0.000 2.153 59 R HA 0.049 4.489 4.340 0.168 0.000 0.218 59 R C 0.273 176.212 176.300 -0.602 0.000 1.072 59 R CA 0.633 56.546 56.100 -0.312 0.000 0.990 59 R CB 0.331 30.452 30.300 -0.299 0.000 0.889 59 R HN -0.028 nan 8.270 nan 0.000 0.452 60 S N -0.791 114.452 115.700 -0.763 0.000 2.686 60 S HA 0.158 4.729 4.470 0.168 0.000 0.270 60 S C -0.524 173.421 174.600 -1.091 0.000 1.194 60 S CA -0.496 56.931 58.200 -1.290 0.000 0.990 60 S CB 0.458 62.583 63.200 -1.792 0.000 1.029 60 S HN 0.254 nan 8.310 nan 0.000 0.560 61 Y N 0.643 120.687 120.300 -0.426 0.000 2.734 61 Y HA 0.425 5.078 4.550 0.171 0.000 0.278 61 Y C 1.353 177.252 175.900 -0.001 0.000 1.108 61 Y CA -0.105 57.896 58.100 -0.164 0.000 1.211 61 Y CB -0.405 37.956 38.460 -0.164 0.000 1.182 61 Y HN 0.980 nan 8.280 nan 0.000 0.547 62 G N 0.293 109.211 108.800 0.197 0.000 2.583 62 G HA2 -0.372 3.689 3.960 0.168 0.000 0.292 62 G HA3 -0.372 3.689 3.960 0.168 0.000 0.292 62 G C 1.108 176.253 174.900 0.408 0.000 1.203 62 G CA 0.328 45.631 45.100 0.339 0.000 0.987 62 G HN 0.381 nan 8.290 nan 0.000 0.554 63 c N 1.711 120.470 118.600 0.264 0.000 2.511 63 c HA 0.166 4.836 4.570 0.168 0.000 0.277 63 c C 1.976 176.190 174.090 0.207 0.000 1.451 63 c CA 0.793 57.261 56.329 0.233 0.000 1.735 63 c CB -1.463 41.138 42.510 0.152 0.000 1.704 63 c HN 0.542 nan 8.230 nan 0.000 0.571 64 N N 0.825 119.644 118.700 0.198 0.000 2.276 64 N HA 0.279 5.120 4.740 0.168 0.000 0.212 64 N C 0.796 176.388 175.510 0.136 0.000 1.127 64 N CA 0.858 53.990 53.050 0.136 0.000 0.834 64 N CB 0.504 39.038 38.487 0.077 0.000 1.014 64 N HN 0.622 nan 8.380 nan 0.000 0.491 65 G N -1.040 107.887 108.800 0.212 0.000 2.541 65 G HA2 0.288 4.349 3.960 0.168 0.000 0.686 65 G HA3 0.288 4.349 3.960 0.168 0.000 0.686 65 G C -0.364 174.263 174.900 -0.455 0.000 1.286 65 G CA -0.584 44.564 45.100 0.080 0.000 0.894 65 G HN 0.543 nan 8.290 nan 0.000 0.575 66 G N -1.976 106.229 108.800 -0.992 0.000 2.325 66 G HA2 0.666 4.727 3.960 0.168 0.000 0.295 66 G HA3 0.666 4.727 3.960 0.168 0.000 0.295 66 G C -1.922 172.140 174.900 -1.396 0.000 1.274 66 G CA -0.212 43.739 45.100 -1.915 0.000 0.857 66 G HN 1.388 nan 8.290 nan 0.000 0.499 67 Y N 0.320 120.069 120.300 -0.919 0.000 2.332 67 Y HA 0.431 5.081 4.550 0.166 0.000 0.326 67 Y C -1.748 173.846 175.900 -0.510 0.000 0.978 67 Y CA -1.822 55.888 58.100 -0.650 0.000 1.205 67 Y CB 2.673 40.475 38.460 -1.096 0.000 1.131 67 Y HN 0.284 nan 8.280 nan 0.000 0.462 68 P HA -0.219 nan 4.420 nan 0.000 0.216 68 P C 1.521 178.699 177.300 -0.204 0.000 1.150 68 P CA 1.932 65.033 63.100 0.000 0.000 0.843 68 P CB 0.029 31.806 31.700 0.128 0.000 0.787 69 W N 0.169 121.212 121.300 -0.427 0.000 2.436 69 W HA -0.048 4.716 4.660 0.172 0.000 0.284 69 W C 1.693 178.014 176.519 -0.329 0.000 1.225 69 W CA 1.306 58.238 57.345 -0.687 0.000 1.271 69 W CB -1.972 26.610 29.460 -1.464 0.000 1.114 69 W HN 0.069 nan 8.180 nan 0.000 0.559 70 S N 1.929 116.903 115.700 -1.210 0.000 2.368 70 S HA -0.047 4.524 4.470 0.168 0.000 0.224 70 S C 2.244 176.635 174.600 -0.349 0.000 1.029 70 S CA 1.547 59.201 58.200 -0.910 0.000 0.988 70 S CB -0.996 61.468 63.200 -1.227 0.000 0.838 70 S HN 0.261 nan 8.310 nan 0.000 0.462 71 A N 2.112 124.799 122.820 -0.222 0.000 1.908 71 A HA 0.101 4.522 4.320 0.168 0.000 0.218 71 A C 2.361 179.906 177.584 -0.066 0.000 1.181 71 A CA 1.539 53.559 52.037 -0.028 0.000 0.627 71 A CB -0.943 18.135 19.000 0.129 0.000 0.818 71 A HN 0.557 nan 8.150 nan 0.000 0.445 72 L N -0.273 120.905 121.223 -0.075 0.000 2.141 72 L HA -0.256 4.185 4.340 0.168 0.000 0.209 72 L C 2.952 179.793 176.870 -0.050 0.000 1.094 72 L CA 1.611 56.419 54.840 -0.054 0.000 0.763 72 L CB -0.579 41.468 42.059 -0.020 0.000 0.908 72 L HN 0.706 nan 8.230 nan 0.000 0.437 73 Q N 0.005 119.787 119.800 -0.030 0.000 2.230 73 Q HA -0.207 4.234 4.340 0.168 0.000 0.202 73 Q C 2.243 178.236 176.000 -0.011 0.000 0.963 73 Q CA 1.243 57.041 55.803 -0.008 0.000 0.866 73 Q CB -0.459 28.310 28.738 0.051 0.000 0.931 73 Q HN 0.500 nan 8.270 nan 0.000 0.452 74 L N 0.809 122.032 121.223 -0.001 0.000 2.046 74 L HA -0.163 4.278 4.340 0.168 0.000 0.208 74 L C 2.141 179.000 176.870 -0.018 0.000 1.077 74 L CA 1.012 55.894 54.840 0.069 0.000 0.747 74 L CB -0.093 41.975 42.059 0.014 0.000 0.896 74 L HN 0.150 nan 8.230 nan 0.000 0.432 75 V N -0.045 119.802 119.914 -0.112 0.000 2.515 75 V HA -0.218 4.003 4.120 0.168 0.000 0.250 75 V C 2.648 178.615 176.094 -0.211 0.000 1.058 75 V CA 1.537 63.710 62.300 -0.211 0.000 1.064 75 V CB -0.920 30.776 31.823 -0.212 0.000 0.675 75 V HN 0.586 nan 8.190 nan 0.000 0.461 76 A N 0.401 123.134 122.820 -0.146 0.000 1.935 76 A HA -0.162 4.258 4.320 0.168 0.000 0.214 76 A C 2.219 179.708 177.584 -0.159 0.000 1.178 76 A CA 1.378 53.332 52.037 -0.138 0.000 0.640 76 A CB -0.245 18.696 19.000 -0.099 0.000 0.825 76 A HN 0.684 nan 8.150 nan 0.000 0.447 77 Q N -2.932 116.761 119.800 -0.178 0.000 2.378 77 Q HA 0.154 4.595 4.340 0.168 0.000 0.216 77 Q C 0.962 176.638 176.000 -0.540 0.000 0.892 77 Q CA 0.417 56.036 55.803 -0.306 0.000 0.931 77 Q CB -0.115 28.449 28.738 -0.291 0.000 1.086 77 Q HN 0.639 nan 8.270 nan 0.000 0.528 78 Y N 0.059 120.259 120.300 -0.168 0.000 3.052 78 Y HA 0.643 5.291 4.550 0.163 0.000 0.176 78 Y C 1.141 176.667 175.900 -0.623 0.000 0.916 78 Y CA 0.174 58.134 58.100 -0.234 0.000 1.720 78 Y CB 0.489 38.875 38.460 -0.123 0.000 1.299 78 Y HN 0.173 nan 8.280 nan 0.000 0.428 79 G N -0.210 108.071 108.800 -0.865 0.000 2.333 79 G HA2 0.387 4.448 3.960 0.168 0.000 0.288 79 G HA3 0.387 4.448 3.960 0.168 0.000 0.288 79 G C -2.245 172.059 174.900 -0.993 0.000 1.286 79 G CA -0.497 43.918 45.100 -1.142 0.000 0.865 79 G HN 0.291 nan 8.290 nan 0.000 0.506 80 I N -0.521 119.695 120.570 -0.589 0.000 2.841 80 I HA 0.554 4.825 4.170 0.168 0.000 0.298 80 I C -0.818 175.269 176.117 -0.050 0.000 1.304 80 I CA -0.936 60.256 61.300 -0.179 0.000 1.019 80 I CB 2.178 40.054 38.000 -0.206 0.000 1.282 80 I HN 0.723 nan 8.210 nan 0.000 0.432 81 H N 4.416 123.600 119.070 0.189 0.000 2.495 81 H HA 0.398 5.028 4.556 0.122 0.000 0.350 81 H C -1.133 174.307 175.328 0.186 0.000 1.202 81 H CA 0.196 56.342 56.048 0.163 0.000 1.322 81 H CB 0.710 30.623 29.762 0.253 0.000 1.544 81 H HN 0.301 nan 8.280 nan 0.000 0.565 82 Y N 0.564 121.067 120.300 0.339 0.000 2.578 82 Y HA -0.079 4.398 4.550 -0.121 0.000 0.339 82 Y C 2.084 178.042 175.900 0.097 0.000 1.231 82 Y CA 0.227 58.385 58.100 0.095 0.000 1.461 82 Y CB 0.311 38.777 38.460 0.009 0.000 1.323 82 Y HN 0.602 nan 8.280 nan 0.000 0.590 83 R N 1.903 122.504 120.500 0.168 0.000 2.105 83 R HA -0.210 4.231 4.340 0.168 0.000 0.239 83 R C 1.846 178.220 176.300 0.122 0.000 1.135 83 R CA 1.728 57.892 56.100 0.108 0.000 0.967 83 R CB -0.243 30.073 30.300 0.027 0.000 0.861 83 R HN 0.931 nan 8.270 nan 0.000 0.442 84 N N -1.043 117.716 118.700 0.098 0.000 2.459 84 N HA -0.097 4.743 4.740 0.168 0.000 0.181 84 N C 0.660 176.226 175.510 0.094 0.000 1.046 84 N CA 1.332 54.422 53.050 0.066 0.000 0.904 84 N CB -0.002 38.487 38.487 0.003 0.000 0.964 84 N HN 0.084 nan 8.380 nan 0.000 0.444 85 T N -0.895 113.759 114.554 0.167 0.000 3.009 85 T HA -0.004 4.447 4.350 0.168 0.000 0.258 85 T C -0.037 174.721 174.700 0.097 0.000 1.063 85 T CA 0.545 62.725 62.100 0.134 0.000 1.139 85 T CB -0.089 68.911 68.868 0.219 0.000 0.890 85 T HN 0.370 nan 8.240 nan 0.000 0.471 86 Y N 2.633 122.944 120.300 0.018 0.000 2.513 86 Y HA 0.265 4.901 4.550 0.144 0.000 0.341 86 Y C -2.787 173.115 175.900 0.003 0.000 1.075 86 Y CA -2.748 55.334 58.100 -0.030 0.000 1.190 86 Y CB 1.447 39.878 38.460 -0.048 0.000 1.111 86 Y HN 0.057 nan 8.280 nan 0.000 0.644 87 P HA -0.013 nan 4.420 nan 0.000 0.274 87 P C -1.098 176.311 177.300 0.181 0.000 1.256 87 P CA -0.054 63.144 63.100 0.162 0.000 0.795 87 P CB 1.327 33.091 31.700 0.106 0.000 1.038 88 Y N 0.622 120.940 120.300 0.030 0.000 2.335 88 Y HA 0.097 4.742 4.550 0.158 0.000 0.331 88 Y C 1.317 177.249 175.900 0.053 0.000 1.094 88 Y CA 0.504 58.619 58.100 0.025 0.000 1.253 88 Y CB 0.630 39.123 38.460 0.054 0.000 1.203 88 Y HN 0.424 nan 8.280 nan 0.000 0.508 89 E N 2.865 122.709 120.200 -0.593 0.000 2.485 89 E HA 0.193 4.644 4.350 0.168 0.000 0.213 89 E C 1.186 177.421 176.600 -0.608 0.000 0.923 89 E CA 0.417 56.557 56.400 -0.435 0.000 1.054 89 E CB 0.641 30.221 29.700 -0.201 0.000 1.077 89 E HN 1.035 nan 8.360 nan 0.000 0.509 90 G N 1.791 109.890 108.800 -1.169 0.000 2.143 90 G HA2 -0.269 3.792 3.960 0.168 0.000 0.249 90 G HA3 -0.269 3.792 3.960 0.168 0.000 0.249 90 G C 0.197 174.975 174.900 -0.203 0.000 0.981 90 G CA 0.474 45.200 45.100 -0.624 0.000 0.665 90 G HN 0.387 nan 8.290 nan 0.000 0.528 91 V N -3.475 116.330 119.914 -0.182 0.000 2.932 91 V HA 0.784 5.005 4.120 0.168 0.000 0.307 91 V C -0.143 175.941 176.094 -0.016 0.000 1.147 91 V CA -0.845 61.424 62.300 -0.050 0.000 0.951 91 V CB 1.817 33.618 31.823 -0.035 0.000 1.031 91 V HN 0.522 nan 8.190 nan 0.000 0.426 92 Q N 3.028 122.852 119.800 0.041 0.000 2.304 92 Q HA 0.536 4.977 4.340 0.168 0.000 0.260 92 Q C -0.340 175.701 176.000 0.068 0.000 0.965 92 Q CA -0.258 55.585 55.803 0.066 0.000 0.898 92 Q CB 0.956 29.757 28.738 0.104 0.000 1.196 92 Q HN 0.854 nan 8.270 nan 0.000 0.402 93 R N 1.813 122.357 120.500 0.073 0.000 3.076 93 R HA 0.314 4.755 4.340 0.168 0.000 0.239 93 R C -0.918 175.468 176.300 0.144 0.000 1.392 93 R CA -0.921 55.248 56.100 0.115 0.000 1.044 93 R CB 0.650 30.994 30.300 0.073 0.000 1.389 93 R HN 0.653 nan 8.270 nan 0.000 0.498 94 Y N -1.377 118.949 120.300 0.044 0.000 2.357 94 Y HA 0.244 4.901 4.550 0.180 0.000 0.340 94 Y C 0.343 176.290 175.900 0.079 0.000 1.260 94 Y CA -1.221 56.905 58.100 0.043 0.000 1.425 94 Y CB 0.387 38.857 38.460 0.017 0.000 1.326 94 Y HN 0.367 nan 8.280 nan 0.000 0.580 95 c N 4.597 123.244 118.600 0.077 0.000 2.627 95 c HA 0.268 4.939 4.570 0.168 0.000 0.404 95 c C 1.044 175.098 174.090 -0.059 0.000 1.340 95 c CA -0.494 55.862 56.329 0.044 0.000 1.758 95 c CB -1.175 41.378 42.510 0.071 0.000 2.501 95 c HN 1.044 nan 8.230 nan 0.000 0.588 96 R N 3.361 123.784 120.500 -0.128 0.000 2.546 96 R HA 0.092 4.533 4.340 0.168 0.000 0.320 96 R C 1.929 178.087 176.300 -0.235 0.000 1.021 96 R CA -0.043 55.845 56.100 -0.354 0.000 1.088 96 R CB 0.285 30.119 30.300 -0.777 0.000 1.278 96 R HN 0.771 nan 8.270 nan 0.000 0.557 97 S N 1.016 116.743 115.700 0.045 0.000 2.374 97 S HA -0.174 4.396 4.470 0.168 0.000 0.227 97 S C 1.647 176.218 174.600 -0.049 0.000 1.037 97 S CA 1.309 59.563 58.200 0.091 0.000 1.024 97 S CB -0.053 63.319 63.200 0.286 0.000 0.861 97 S HN 0.227 nan 8.310 nan 0.000 0.456 98 R N 1.413 121.887 120.500 -0.044 0.000 2.092 98 R HA 0.088 4.529 4.340 0.168 0.000 0.231 98 R C 2.045 178.300 176.300 -0.075 0.000 1.119 98 R CA 1.098 57.165 56.100 -0.055 0.000 0.970 98 R CB -0.563 29.726 30.300 -0.018 0.000 0.864 98 R HN 0.541 nan 8.270 nan 0.000 0.440 99 E N 0.056 120.196 120.200 -0.101 0.000 2.418 99 E HA -0.064 4.387 4.350 0.168 0.000 0.197 99 E C 0.621 177.127 176.600 -0.157 0.000 1.026 99 E CA 0.669 57.005 56.400 -0.106 0.000 0.862 99 E CB 0.150 29.797 29.700 -0.088 0.000 0.799 99 E HN 0.224 nan 8.360 nan 0.000 0.518 100 K N 0.212 120.468 120.400 -0.240 0.000 2.437 100 K HA 0.185 4.606 4.320 0.168 0.000 0.205 100 K C 0.272 176.814 176.600 -0.097 0.000 1.026 100 K CA 0.109 56.229 56.287 -0.277 0.000 1.153 100 K CB 1.220 33.374 32.500 -0.577 0.000 0.863 100 K HN 0.150 nan 8.250 nan 0.000 0.502 101 G N 2.689 111.477 108.800 -0.021 0.000 2.725 101 G HA2 -0.205 3.856 3.960 0.168 0.000 0.220 101 G HA3 -0.205 3.856 3.960 0.168 0.000 0.220 101 G C -2.760 172.196 174.900 0.094 0.000 1.357 101 G CA -1.099 44.024 45.100 0.040 0.000 0.866 101 G HN 0.041 nan 8.290 nan 0.000 0.548 102 P HA 0.300 nan 4.420 nan 0.000 0.272 102 P C -0.006 177.163 177.300 -0.218 0.000 1.223 102 P CA -0.025 63.005 63.100 -0.115 0.000 0.784 102 P CB 0.230 31.905 31.700 -0.043 0.000 0.923 103 Y N 0.174 120.303 120.300 -0.284 0.000 2.709 103 Y HA 0.023 4.659 4.550 0.143 0.000 0.348 103 Y C 2.000 177.676 175.900 -0.373 0.000 1.267 103 Y CA -0.071 57.692 58.100 -0.562 0.000 1.486 103 Y CB 0.043 38.297 38.460 -0.344 0.000 1.356 103 Y HN 0.441 nan 8.280 nan 0.000 0.639 104 A N 1.619 124.282 122.820 -0.261 0.000 2.014 104 A HA 0.570 4.991 4.320 0.168 0.000 0.210 104 A C 0.658 178.109 177.584 -0.220 0.000 1.188 104 A CA 0.882 52.697 52.037 -0.371 0.000 0.731 104 A CB -0.035 18.349 19.000 -1.027 0.000 0.858 104 A HN 0.710 nan 8.150 nan 0.000 0.464 105 A N -0.790 121.891 122.820 -0.232 0.000 2.549 105 A HA 0.696 5.117 4.320 0.168 0.000 0.297 105 A C -0.770 176.642 177.584 -0.285 0.000 1.061 105 A CA -0.539 51.340 52.037 -0.264 0.000 0.690 105 A CB 1.197 19.891 19.000 -0.510 0.000 1.287 105 A HN 0.170 nan 8.150 nan 0.000 0.402 106 K N 0.298 120.563 120.400 -0.224 0.000 2.469 106 K HA 0.707 5.128 4.320 0.168 0.000 0.254 106 K C -0.437 176.055 176.600 -0.180 0.000 0.939 106 K CA -0.267 55.889 56.287 -0.218 0.000 0.812 106 K CB 2.094 34.502 32.500 -0.154 0.000 1.301 106 K HN 0.948 nan 8.250 nan 0.000 0.433 107 T N -1.576 112.874 114.554 -0.174 0.000 2.948 107 T HA 0.340 4.791 4.350 0.168 0.000 0.285 107 T C 0.168 174.809 174.700 -0.099 0.000 1.019 107 T CA -0.709 61.315 62.100 -0.127 0.000 1.013 107 T CB 1.173 69.969 68.868 -0.121 0.000 1.117 107 T HN 0.463 nan 8.240 nan 0.000 0.533 108 D N -0.031 120.327 120.400 -0.070 0.000 2.363 108 D HA 0.360 5.101 4.640 0.168 0.000 0.214 108 D C 0.893 177.161 176.300 -0.053 0.000 1.093 108 D CA 0.347 54.312 54.000 -0.057 0.000 0.837 108 D CB 0.572 41.349 40.800 -0.038 0.000 0.948 108 D HN 0.939 nan 8.370 nan 0.000 0.507 109 G N -0.135 108.631 108.800 -0.057 0.000 2.359 109 G HA2 0.219 4.280 3.960 0.168 0.000 0.293 109 G HA3 0.219 4.280 3.960 0.168 0.000 0.293 109 G C -2.091 172.777 174.900 -0.054 0.000 1.300 109 G CA -0.468 44.600 45.100 -0.053 0.000 0.888 109 G HN 0.050 nan 8.290 nan 0.000 0.541 110 V N 0.065 119.944 119.914 -0.058 0.000 2.709 110 V HA 0.919 5.140 4.120 0.168 0.000 0.308 110 V C -0.547 175.465 176.094 -0.136 0.000 1.062 110 V CA -0.847 61.410 62.300 -0.073 0.000 0.901 110 V CB 1.809 33.633 31.823 0.002 0.000 1.003 110 V HN 0.908 nan 8.190 nan 0.000 0.425 111 R N 3.913 124.200 120.500 -0.355 0.000 2.750 111 R HA 0.490 4.931 4.340 0.168 0.000 0.281 111 R C -1.121 174.937 176.300 -0.403 0.000 0.972 111 R CA -0.721 55.119 56.100 -0.432 0.000 0.912 111 R CB 2.466 32.400 30.300 -0.610 0.000 1.187 111 R HN 0.822 nan 8.270 nan 0.000 0.464 112 Q N 1.795 121.475 119.800 -0.200 0.000 2.243 112 Q HA 0.279 4.720 4.340 0.168 0.000 0.252 112 Q C -0.662 175.222 176.000 -0.194 0.000 0.909 112 Q CA -0.596 55.001 55.803 -0.344 0.000 0.922 112 Q CB 1.567 30.067 28.738 -0.395 0.000 1.215 112 Q HN 0.347 nan 8.270 nan 0.000 0.427 113 V N 4.104 123.923 119.914 -0.158 0.000 2.715 113 V HA -0.036 4.185 4.120 0.168 0.000 0.299 113 V C 0.115 176.139 176.094 -0.116 0.000 1.054 113 V CA -0.126 62.162 62.300 -0.019 0.000 1.077 113 V CB 1.067 32.897 31.823 0.011 0.000 0.972 113 V HN 0.854 nan 8.190 nan 0.000 0.484 114 Q N 6.036 125.798 119.800 -0.063 0.000 2.262 114 Q HA 0.096 4.537 4.340 0.168 0.000 0.298 114 Q C -2.101 173.834 176.000 -0.109 0.000 1.083 114 Q CA -0.982 54.774 55.803 -0.079 0.000 0.962 114 Q CB 0.062 28.767 28.738 -0.055 0.000 1.104 114 Q HN 0.529 nan 8.270 nan 0.000 0.376 115 P HA -0.073 nan 4.420 nan 0.000 0.274 115 P C -0.925 176.308 177.300 -0.112 0.000 1.246 115 P CA -0.186 62.755 63.100 -0.265 0.000 0.795 115 P CB 0.346 31.784 31.700 -0.437 0.000 1.006 116 Y N -2.260 118.094 120.300 0.089 0.000 3.305 116 Y HA -0.214 4.438 4.550 0.170 0.000 0.212 116 Y C 0.423 176.324 175.900 0.002 0.000 1.248 116 Y CA 0.644 58.812 58.100 0.114 0.000 1.359 116 Y CB -2.753 35.737 38.460 0.050 0.000 1.407 116 Y HN 0.401 nan 8.280 nan 0.000 0.572 117 N N 0.220 118.892 118.700 -0.046 0.000 2.621 117 N HA 0.146 4.987 4.740 0.168 0.000 0.271 117 N C 0.729 175.999 175.510 -0.400 0.000 1.181 117 N CA 0.020 52.974 53.050 -0.160 0.000 0.805 117 N CB 0.954 39.382 38.487 -0.099 0.000 1.351 117 N HN 0.496 nan 8.380 nan 0.000 0.539 118 E N 2.299 122.159 120.200 -0.566 0.000 2.058 118 E HA -0.138 4.313 4.350 0.168 0.000 0.194 118 E C 1.505 177.867 176.600 -0.397 0.000 0.997 118 E CA 1.880 57.832 56.400 -0.747 0.000 0.801 118 E CB -0.104 29.289 29.700 -0.511 0.000 0.746 118 E HN 0.721 nan 8.360 nan 0.000 0.450 119 G N 0.504 109.150 108.800 -0.258 0.000 2.442 119 G HA2 -0.282 3.778 3.960 0.168 0.000 0.219 119 G HA3 -0.282 3.778 3.960 0.168 0.000 0.219 119 G C 1.644 176.469 174.900 -0.124 0.000 1.141 119 G CA 1.010 46.001 45.100 -0.182 0.000 0.763 119 G HN 0.434 nan 8.290 nan 0.000 0.554 120 A N 0.414 123.154 122.820 -0.133 0.000 1.902 120 A HA 0.030 4.451 4.320 0.168 0.000 0.217 120 A C 2.357 179.928 177.584 -0.022 0.000 1.181 120 A CA 1.758 53.755 52.037 -0.068 0.000 0.623 120 A CB -0.463 18.486 19.000 -0.085 0.000 0.818 120 A HN 0.453 nan 8.150 nan 0.000 0.443 121 L N -0.101 121.059 121.223 -0.105 0.000 2.017 121 L HA -0.090 4.351 4.340 0.168 0.000 0.208 121 L C 2.304 179.156 176.870 -0.030 0.000 1.073 121 L CA 1.704 56.508 54.840 -0.060 0.000 0.745 121 L CB -0.591 41.410 42.059 -0.096 0.000 0.894 121 L HN 0.411 nan 8.230 nan 0.000 0.432 122 L N -1.748 119.400 121.223 -0.125 0.000 2.042 122 L HA -0.268 4.173 4.340 0.168 0.000 0.210 122 L C 2.548 179.408 176.870 -0.017 0.000 1.076 122 L CA 1.681 56.399 54.840 -0.203 0.000 0.749 122 L CB -0.909 40.837 42.059 -0.522 0.000 0.893 122 L HN 0.353 nan 8.230 nan 0.000 0.432 123 Y N 0.549 120.788 120.300 -0.103 0.000 2.224 123 Y HA -0.251 4.401 4.550 0.169 0.000 0.289 123 Y C 2.773 178.660 175.900 -0.021 0.000 1.146 123 Y CA 1.729 59.803 58.100 -0.043 0.000 1.182 123 Y CB -0.076 38.346 38.460 -0.062 0.000 0.983 123 Y HN 0.070 nan 8.280 nan 0.000 0.524 124 S N 0.440 116.159 115.700 0.032 0.000 2.355 124 S HA -0.174 4.397 4.470 0.168 0.000 0.222 124 S C 2.011 176.563 174.600 -0.080 0.000 1.031 124 S CA 1.668 59.784 58.200 -0.140 0.000 0.993 124 S CB -0.504 62.623 63.200 -0.122 0.000 0.859 124 S HN 0.486 nan 8.310 nan 0.000 0.453 125 I N 1.944 122.564 120.570 0.082 0.000 2.264 125 I HA -0.223 4.047 4.170 0.168 0.000 0.248 125 I C 2.574 178.903 176.117 0.354 0.000 1.111 125 I CA 1.096 62.547 61.300 0.251 0.000 1.382 125 I CB -0.445 37.766 38.000 0.352 0.000 1.060 125 I HN 0.256 nan 8.210 nan 0.000 0.418 126 A N 0.506 123.470 122.820 0.240 0.000 2.070 126 A HA -0.158 4.263 4.320 0.168 0.000 0.220 126 A C 2.026 179.713 177.584 0.173 0.000 1.159 126 A CA 1.512 53.640 52.037 0.152 0.000 0.656 126 A CB -0.503 18.539 19.000 0.071 0.000 0.800 126 A HN 0.458 nan 8.150 nan 0.000 0.453 127 N N -0.634 118.113 118.700 0.079 0.000 2.402 127 N HA 0.024 4.865 4.740 0.168 0.000 0.174 127 N C 0.397 175.952 175.510 0.076 0.000 1.027 127 N CA 1.045 54.124 53.050 0.049 0.000 0.891 127 N CB 0.212 38.580 38.487 -0.199 0.000 1.016 127 N HN 0.893 nan 8.380 nan 0.000 0.439 128 Q N -0.877 118.915 119.800 -0.013 0.000 2.791 128 Q HA 0.348 4.789 4.340 0.168 0.000 0.280 128 Q C -3.374 172.446 176.000 -0.300 0.000 0.928 128 Q CA -1.361 54.154 55.803 -0.481 0.000 0.819 128 Q CB 1.273 29.788 28.738 -0.372 0.000 1.552 128 Q HN -0.232 nan 8.270 nan 0.000 0.410 129 P HA 0.122 nan 4.420 nan 0.000 0.267 129 P C -0.991 176.316 177.300 0.011 0.000 1.200 129 P CA -0.055 62.986 63.100 -0.097 0.000 0.772 129 P CB 0.639 32.276 31.700 -0.106 0.000 0.855 130 V N 1.761 121.737 119.914 0.103 0.000 2.709 130 V HA 0.327 4.548 4.120 0.168 0.000 0.308 130 V C 0.124 176.318 176.094 0.167 0.000 1.062 130 V CA -0.648 61.746 62.300 0.156 0.000 0.901 130 V CB 1.970 33.884 31.823 0.152 0.000 1.003 130 V HN 0.502 nan 8.190 nan 0.000 0.425 131 S N 3.780 119.602 115.700 0.203 0.000 2.528 131 S HA 0.618 5.189 4.470 0.168 0.000 0.277 131 S C -0.425 174.300 174.600 0.209 0.000 1.297 131 S CA -0.274 58.043 58.200 0.196 0.000 1.052 131 S CB 0.611 63.955 63.200 0.241 0.000 0.917 131 S HN 1.182 nan 8.310 nan 0.000 0.492 132 V N 2.738 122.745 119.914 0.155 0.000 3.130 132 V HA 0.914 5.134 4.120 0.168 0.000 0.310 132 V C -0.535 175.616 176.094 0.095 0.000 1.158 132 V CA -0.836 61.546 62.300 0.137 0.000 1.029 132 V CB 1.500 33.404 31.823 0.134 0.000 1.057 132 V HN 0.646 nan 8.190 nan 0.000 0.436 133 V N 3.107 123.073 119.914 0.088 0.000 2.960 133 V HA 0.934 5.155 4.120 0.168 0.000 0.315 133 V C -0.890 175.211 176.094 0.012 0.000 1.087 133 V CA -0.252 62.077 62.300 0.048 0.000 0.982 133 V CB 1.871 33.751 31.823 0.095 0.000 1.039 133 V HN 1.430 nan 8.190 nan 0.000 0.437 134 L N 1.494 122.698 121.223 -0.033 0.000 2.720 134 L HA 0.644 5.085 4.340 0.168 0.000 0.261 134 L C -0.680 176.109 176.870 -0.135 0.000 1.046 134 L CA -0.649 54.140 54.840 -0.084 0.000 0.886 134 L CB 1.736 43.725 42.059 -0.116 0.000 1.493 134 L HN 0.654 nan 8.230 nan 0.000 0.407 135 E N 0.507 120.617 120.200 -0.150 0.000 2.152 135 E HA 0.562 5.013 4.350 0.168 0.000 0.285 135 E C -0.028 176.365 176.600 -0.345 0.000 1.043 135 E CA 0.274 56.580 56.400 -0.156 0.000 0.839 135 E CB 1.419 31.075 29.700 -0.074 0.000 1.069 135 E HN 0.878 nan 8.360 nan 0.000 0.399 136 A N 3.941 126.523 122.820 -0.396 0.000 2.431 136 A HA 0.293 4.714 4.320 0.168 0.000 0.239 136 A C 1.633 179.182 177.584 -0.058 0.000 1.230 136 A CA 0.603 52.267 52.037 -0.621 0.000 0.928 136 A CB 0.352 18.840 19.000 -0.853 0.000 1.006 136 A HN 0.647 nan 8.150 nan 0.000 0.520 137 A N 0.272 123.087 122.820 -0.009 0.000 2.066 137 A HA 0.356 4.777 4.320 0.168 0.000 0.218 137 A C 1.549 179.200 177.584 0.111 0.000 1.157 137 A CA 0.917 52.990 52.037 0.060 0.000 0.670 137 A CB -0.841 18.179 19.000 0.035 0.000 0.804 137 A HN 0.721 nan 8.150 nan 0.000 0.453 138 G N -0.181 108.707 108.800 0.145 0.000 2.491 138 G HA2 0.295 4.356 3.960 0.168 0.000 0.242 138 G HA3 0.295 4.356 3.960 0.168 0.000 0.242 138 G C 0.842 175.890 174.900 0.246 0.000 1.266 138 G CA 0.164 45.375 45.100 0.185 0.000 0.844 138 G HN 0.561 nan 8.290 nan 0.000 0.571 139 K N 0.581 121.099 120.400 0.197 0.000 2.152 139 K HA -0.137 4.284 4.320 0.168 0.000 0.206 139 K C 1.034 177.797 176.600 0.271 0.000 1.048 139 K CA 1.729 58.135 56.287 0.198 0.000 0.933 139 K CB -0.064 32.518 32.500 0.137 0.000 0.721 139 K HN 0.455 nan 8.250 nan 0.000 0.447 140 D N 0.463 121.059 120.400 0.325 0.000 2.117 140 D HA -0.153 4.588 4.640 0.168 0.000 0.197 140 D C 1.775 178.410 176.300 0.559 0.000 0.987 140 D CA 1.129 55.393 54.000 0.441 0.000 0.829 140 D CB -0.246 40.829 40.800 0.458 0.000 0.961 140 D HN 0.252 nan 8.370 nan 0.000 0.460 141 F N 1.969 122.137 119.950 0.362 0.000 2.146 141 F HA -0.152 4.475 4.527 0.166 0.000 0.298 141 F C 2.534 178.586 175.800 0.420 0.000 1.096 141 F CA 1.190 59.244 58.000 0.091 0.000 1.275 141 F CB 0.007 39.038 39.000 0.051 0.000 1.008 141 F HN -0.172 nan 8.300 nan 0.000 0.480 142 Q N 0.128 120.290 119.800 0.604 0.000 2.170 142 Q HA -0.155 4.286 4.340 0.168 0.000 0.203 142 Q C 2.084 178.382 176.000 0.497 0.000 0.976 142 Q CA 1.431 57.577 55.803 0.572 0.000 0.858 142 Q CB -0.329 28.581 28.738 0.286 0.000 0.907 142 Q HN 0.478 nan 8.270 nan 0.000 0.433 143 L N -0.198 121.214 121.223 0.315 0.000 2.607 143 L HA 0.119 4.560 4.340 0.168 0.000 0.228 143 L C 0.409 177.309 176.870 0.050 0.000 1.123 143 L CA -0.527 54.416 54.840 0.171 0.000 0.890 143 L CB -0.052 42.087 42.059 0.133 0.000 1.103 143 L HN 0.122 nan 8.230 nan 0.000 0.468 144 Y N 1.839 122.049 120.300 -0.150 0.000 2.717 144 Y HA -0.079 4.572 4.550 0.167 0.000 0.330 144 Y C 1.032 176.563 175.900 -0.616 0.000 1.217 144 Y CA 0.433 58.293 58.100 -0.399 0.000 1.506 144 Y CB 0.339 38.361 38.460 -0.731 0.000 1.268 144 Y HN 0.016 nan 8.280 nan 0.000 0.561 145 R N 4.068 123.958 120.500 -1.018 0.000 2.549 145 R HA 0.378 4.819 4.340 0.168 0.000 0.344 145 R C -0.141 175.597 176.300 -0.937 0.000 0.979 145 R CA 0.283 55.867 56.100 -0.860 0.000 1.140 145 R CB 0.522 30.570 30.300 -0.421 0.000 1.377 145 R HN 0.943 nan 8.270 nan 0.000 0.541 146 G N -0.906 107.012 108.800 -1.470 0.000 2.333 146 G HA2 0.356 4.416 3.960 0.168 0.000 0.330 146 G HA3 0.356 4.416 3.960 0.168 0.000 0.330 146 G C -0.362 174.326 174.900 -0.353 0.000 1.465 146 G CA 0.106 44.720 45.100 -0.810 0.000 0.996 146 G HN 0.433 nan 8.290 nan 0.000 0.655 147 G N -1.262 107.509 108.800 -0.048 0.000 2.631 147 G HA2 0.235 4.296 3.960 0.168 0.000 0.504 147 G HA3 0.235 4.296 3.960 0.168 0.000 0.504 147 G C -0.204 174.836 174.900 0.234 0.000 1.306 147 G CA -0.278 44.872 45.100 0.084 0.000 0.897 147 G HN 1.489 nan 8.290 nan 0.000 0.520 148 I N 0.701 121.372 120.570 0.168 0.000 2.363 148 I HA 0.287 4.558 4.170 0.168 0.000 0.292 148 I C 0.391 176.649 176.117 0.235 0.000 1.075 148 I CA -0.241 61.170 61.300 0.186 0.000 1.333 148 I CB 0.554 38.641 38.000 0.146 0.000 1.415 148 I HN 0.419 nan 8.210 nan 0.000 0.502 149 F N 8.033 128.025 119.950 0.070 0.000 2.472 149 F HA 0.203 4.832 4.527 0.170 0.000 0.364 149 F C 0.978 176.809 175.800 0.052 0.000 1.090 149 F CA -0.366 57.647 58.000 0.021 0.000 1.188 149 F CB 0.963 39.813 39.000 -0.251 0.000 1.105 149 F HN 0.307 nan 8.300 nan 0.000 0.536 150 V N 3.598 123.201 119.914 -0.519 0.000 3.578 150 V HA 0.660 4.881 4.120 0.168 0.000 0.290 150 V C 0.879 176.667 176.094 -0.511 0.000 1.376 150 V CA 0.451 62.547 62.300 -0.341 0.000 1.083 150 V CB -0.619 31.102 31.823 -0.169 0.000 0.911 150 V HN 1.309 nan 8.190 nan 0.000 0.433 151 G N 0.824 108.900 108.800 -1.207 0.000 2.445 151 G HA2 -0.085 3.976 3.960 0.168 0.000 0.212 151 G HA3 -0.085 3.976 3.960 0.168 0.000 0.212 151 G C -2.897 171.716 174.900 -0.477 0.000 1.217 151 G CA -0.377 44.290 45.100 -0.721 0.000 1.002 151 G HN 0.464 nan 8.290 nan 0.000 0.574 152 P HA 0.506 nan 4.420 nan 0.000 0.269 152 P C 0.214 177.545 177.300 0.052 0.000 1.209 152 P CA 0.587 63.661 63.100 -0.044 0.000 0.776 152 P CB 0.593 32.297 31.700 0.005 0.000 0.876 153 c N -0.202 118.430 118.600 0.053 0.000 3.307 153 c HA 0.834 5.505 4.570 0.168 0.000 0.333 153 c C 0.483 174.596 174.090 0.038 0.000 1.291 153 c CA -0.613 55.771 56.329 0.092 0.000 1.273 153 c CB 1.334 43.948 42.510 0.173 0.000 1.580 153 c HN 0.666 nan 8.230 nan 0.000 0.481 154 G N 0.364 109.174 108.800 0.017 0.000 2.543 154 G HA2 0.495 4.556 3.960 0.168 0.000 0.267 154 G HA3 0.495 4.556 3.960 0.168 0.000 0.267 154 G C 0.101 174.953 174.900 -0.080 0.000 1.406 154 G CA -0.322 44.759 45.100 -0.032 0.000 1.048 154 G HN 0.844 nan 8.290 nan 0.000 0.548 155 N N -0.701 117.895 118.700 -0.172 0.000 2.235 155 N HA 0.068 4.909 4.740 0.168 0.000 0.231 155 N C -0.000 175.396 175.510 -0.189 0.000 1.177 155 N CA -0.093 52.795 53.050 -0.270 0.000 0.874 155 N CB 1.013 39.065 38.487 -0.725 0.000 1.097 155 N HN 0.548 nan 8.380 nan 0.000 0.518 156 K N 1.157 121.491 120.400 -0.110 0.000 2.142 156 K HA 0.210 4.630 4.320 0.168 0.000 0.250 156 K C 0.334 176.917 176.600 -0.028 0.000 1.148 156 K CA -0.581 55.673 56.287 -0.056 0.000 1.040 156 K CB -0.010 32.468 32.500 -0.036 0.000 1.569 156 K HN -0.109 nan 8.250 nan 0.000 0.361 157 V N 0.629 120.535 119.914 -0.013 0.000 2.901 157 V HA 0.158 4.379 4.120 0.168 0.000 0.307 157 V C -0.117 175.990 176.094 0.022 0.000 1.084 157 V CA 0.273 62.573 62.300 0.001 0.000 1.184 157 V CB 0.583 32.423 31.823 0.028 0.000 0.941 157 V HN 0.939 nan 8.190 nan 0.000 0.493 158 D N -0.242 120.172 120.400 0.024 0.000 2.619 158 D HA 0.181 4.922 4.640 0.168 0.000 0.300 158 D C -0.252 176.120 176.300 0.120 0.000 1.502 158 D CA 0.098 54.132 54.000 0.056 0.000 0.865 158 D CB -0.790 40.034 40.800 0.040 0.000 1.343 158 D HN 0.870 nan 8.370 nan 0.000 0.447 159 H N 0.458 119.496 119.070 -0.054 0.000 3.042 159 H HA 0.725 5.383 4.556 0.170 0.000 0.345 159 H C -1.623 173.663 175.328 -0.069 0.000 1.052 159 H CA -0.469 55.529 56.048 -0.084 0.000 1.311 159 H CB 1.734 31.358 29.762 -0.229 0.000 1.810 159 H HN 0.185 nan 8.280 nan 0.000 0.505 160 A N 4.399 126.976 122.820 -0.405 0.000 2.276 160 A HA 0.719 5.140 4.320 0.168 0.000 0.316 160 A C -0.434 176.892 177.584 -0.430 0.000 1.229 160 A CA 0.150 52.035 52.037 -0.253 0.000 0.851 160 A CB 0.179 19.158 19.000 -0.035 0.000 1.165 160 A HN 0.770 nan 8.150 nan 0.000 0.513 161 V N -1.425 118.350 119.914 -0.232 0.000 3.087 161 V HA 1.019 5.240 4.120 0.168 0.000 0.311 161 V C -0.106 175.974 176.094 -0.024 0.000 1.333 161 V CA -0.544 61.652 62.300 -0.174 0.000 1.054 161 V CB 1.179 32.906 31.823 -0.159 0.000 1.123 161 V HN 1.857 nan 8.190 nan 0.000 0.473 162 A N -0.090 122.742 122.820 0.021 0.000 2.393 162 A HA 0.973 5.394 4.320 0.168 0.000 0.306 162 A C -0.230 177.441 177.584 0.144 0.000 1.050 162 A CA -0.258 51.830 52.037 0.086 0.000 0.724 162 A CB 1.359 20.405 19.000 0.077 0.000 1.248 162 A HN 2.289 nan 8.150 nan 0.000 0.424 163 A N 1.365 124.289 122.820 0.173 0.000 2.289 163 A HA 0.549 4.970 4.320 0.168 0.000 0.298 163 A C 0.669 178.408 177.584 0.259 0.000 1.208 163 A CA 0.215 52.388 52.037 0.227 0.000 0.845 163 A CB 0.177 19.314 19.000 0.228 0.000 1.125 163 A HN 1.989 nan 8.150 nan 0.000 0.517 164 V N 0.343 120.445 119.914 0.313 0.000 3.346 164 V HA 0.680 4.901 4.120 0.168 0.000 0.309 164 V C 0.472 176.797 176.094 0.384 0.000 1.457 164 V CA 0.532 63.062 62.300 0.384 0.000 1.069 164 V CB -0.557 31.488 31.823 0.370 0.000 0.944 164 V HN 1.673 nan 8.190 nan 0.000 0.449 165 G N 0.055 109.028 108.800 0.289 0.000 2.320 165 G HA2 0.561 4.621 3.960 0.168 0.000 0.296 165 G HA3 0.561 4.621 3.960 0.168 0.000 0.296 165 G C -1.614 173.394 174.900 0.181 0.000 1.306 165 G CA -0.004 45.161 45.100 0.109 0.000 0.836 165 G HN 1.253 nan 8.290 nan 0.000 0.517 166 Y N -2.564 117.749 120.300 0.022 0.000 2.741 166 Y HA 0.848 5.499 4.550 0.168 0.000 0.339 166 Y C 0.056 175.668 175.900 -0.480 0.000 1.226 166 Y CA -0.742 57.241 58.100 -0.195 0.000 1.072 166 Y CB 0.905 39.267 38.460 -0.163 0.000 1.331 166 Y HN 1.659 nan 8.280 nan 0.000 0.453 167 G N -0.380 107.902 108.800 -0.863 0.000 2.749 167 G HA2 0.533 4.594 3.960 0.168 0.000 0.300 167 G HA3 0.533 4.594 3.960 0.168 0.000 0.300 167 G C -2.785 171.724 174.900 -0.651 0.000 1.352 167 G CA -1.774 42.800 45.100 -0.877 0.000 0.789 167 G HN 0.363 nan 8.290 nan 0.000 0.509 168 P HA -0.102 nan 4.420 nan 0.000 0.216 168 P C 0.999 178.229 177.300 -0.117 0.000 1.154 168 P CA 1.355 64.313 63.100 -0.236 0.000 0.865 168 P CB 0.272 31.894 31.700 -0.131 0.000 0.789 169 N N -2.845 115.844 118.700 -0.019 0.000 2.177 169 N HA 0.115 4.956 4.740 0.168 0.000 0.218 169 N C -0.228 175.406 175.510 0.206 0.000 1.182 169 N CA 0.049 53.166 53.050 0.111 0.000 0.882 169 N CB 0.665 39.260 38.487 0.180 0.000 1.052 169 N HN 0.327 nan 8.380 nan 0.000 0.519 170 Y N -1.949 118.411 120.300 0.100 0.000 2.638 170 Y HA 0.633 5.283 4.550 0.167 0.000 0.335 170 Y C -1.247 174.761 175.900 0.180 0.000 1.155 170 Y CA -1.279 56.903 58.100 0.137 0.000 1.046 170 Y CB 0.787 39.331 38.460 0.139 0.000 1.303 170 Y HN -0.288 nan 8.280 nan 0.000 0.460 171 I N 2.869 123.649 120.570 0.350 0.000 2.441 171 I HA 0.345 4.616 4.170 0.168 0.000 0.295 171 I C -1.141 175.255 176.117 0.464 0.000 0.994 171 I CA -1.024 60.487 61.300 0.351 0.000 1.144 171 I CB 1.869 40.045 38.000 0.293 0.000 1.314 171 I HN 0.592 nan 8.210 nan 0.000 0.445 172 L N 8.275 129.774 121.223 0.461 0.000 2.264 172 L HA 0.575 5.016 4.340 0.168 0.000 0.289 172 L C -0.816 176.266 176.870 0.352 0.000 1.044 172 L CA 0.237 55.322 54.840 0.408 0.000 0.807 172 L CB 0.580 42.861 42.059 0.370 0.000 1.192 172 L HN 0.387 nan 8.230 nan 0.000 0.425 173 I N 4.699 125.479 120.570 0.350 0.000 2.509 173 I HA 0.387 4.658 4.170 0.168 0.000 0.293 173 I C -0.391 175.920 176.117 0.325 0.000 1.020 173 I CA -0.773 60.709 61.300 0.303 0.000 1.088 173 I CB 1.881 40.015 38.000 0.225 0.000 1.267 173 I HN 0.524 nan 8.210 nan 0.000 0.430 174 K N 4.861 125.380 120.400 0.197 0.000 2.267 174 K HA 0.266 4.687 4.320 0.168 0.000 0.282 174 K C -0.518 175.994 176.600 -0.147 0.000 1.078 174 K CA -0.391 55.829 56.287 -0.111 0.000 0.903 174 K CB 0.574 33.050 32.500 -0.040 0.000 1.111 174 K HN 0.494 nan 8.250 nan 0.000 0.475 175 N N 0.915 119.486 118.700 -0.216 0.000 2.458 175 N HA 0.154 4.995 4.740 0.168 0.000 0.271 175 N C -0.575 174.732 175.510 -0.338 0.000 1.210 175 N CA -0.443 52.409 53.050 -0.331 0.000 0.978 175 N CB 1.311 39.463 38.487 -0.557 0.000 1.206 175 N HN 0.507 nan 8.380 nan 0.000 0.536 176 S N -0.120 115.319 115.700 -0.434 0.000 2.592 176 S HA 0.270 4.840 4.470 0.168 0.000 0.243 176 S C -0.440 174.046 174.600 -0.190 0.000 1.160 176 S CA -0.670 57.292 58.200 -0.397 0.000 1.145 176 S CB -0.524 62.288 63.200 -0.646 0.000 0.909 176 S HN 0.541 nan 8.310 nan 0.000 0.487 177 W N 2.096 123.207 121.300 -0.314 0.000 2.926 177 W HA 0.599 5.359 4.660 0.166 0.000 0.419 177 W C 1.092 177.541 176.519 -0.117 0.000 0.993 177 W CA -0.441 56.739 57.345 -0.276 0.000 2.025 177 W CB -0.276 28.900 29.460 -0.475 0.000 1.152 177 W HN 0.752 nan 8.180 nan 0.000 0.659 178 G N 0.392 109.248 108.800 0.093 0.000 2.746 178 G HA2 -0.241 3.819 3.960 0.168 0.000 0.685 178 G HA3 -0.241 3.819 3.960 0.168 0.000 0.685 178 G C 0.739 175.721 174.900 0.137 0.000 1.350 178 G CA -0.110 45.044 45.100 0.090 0.000 0.837 178 G HN 0.152 nan 8.290 nan 0.000 0.564 179 T N -2.140 112.479 114.554 0.108 0.000 3.113 179 T HA 0.323 4.774 4.350 0.168 0.000 0.256 179 T C 2.285 177.061 174.700 0.126 0.000 1.131 179 T CA 1.475 63.645 62.100 0.117 0.000 1.074 179 T CB 0.326 69.248 68.868 0.091 0.000 0.944 179 T HN 1.788 nan 8.240 nan 0.000 0.516 180 G N 0.116 108.996 108.800 0.133 0.000 2.511 180 G HA2 0.067 4.128 3.960 0.168 0.000 0.217 180 G HA3 0.067 4.128 3.960 0.168 0.000 0.217 180 G C 0.198 175.181 174.900 0.139 0.000 1.133 180 G CA -0.578 44.585 45.100 0.106 0.000 0.792 180 G HN 0.641 nan 8.290 nan 0.000 0.539 181 W N 1.562 122.887 121.300 0.042 0.000 2.261 181 W HA 0.454 5.215 4.660 0.169 0.000 0.323 181 W C 1.063 177.603 176.519 0.035 0.000 1.243 181 W CA 0.811 58.193 57.345 0.062 0.000 1.210 181 W CB 0.694 30.262 29.460 0.180 0.000 1.149 181 W HN 0.572 nan 8.180 nan 0.000 0.562 182 G N 3.673 111.881 108.800 -0.988 0.000 2.566 182 G HA2 -0.330 3.731 3.960 0.168 0.000 0.280 182 G HA3 -0.330 3.731 3.960 0.168 0.000 0.280 182 G C -0.441 174.195 174.900 -0.441 0.000 1.225 182 G CA 0.187 44.684 45.100 -1.006 0.000 0.966 182 G HN 0.691 nan 8.290 nan 0.000 0.560 183 E N 2.019 122.123 120.200 -0.159 0.000 1.998 183 E HA 0.363 4.813 4.350 0.168 0.000 0.257 183 E C 0.241 176.923 176.600 0.136 0.000 1.038 183 E CA -0.100 56.280 56.400 -0.034 0.000 0.869 183 E CB -0.050 29.661 29.700 0.019 0.000 1.135 183 E HN 0.472 nan 8.360 nan 0.000 0.430 184 N N 2.182 120.937 118.700 0.092 0.000 2.725 184 N HA -0.237 4.604 4.740 0.168 0.000 0.249 184 N C 0.672 176.334 175.510 0.253 0.000 1.103 184 N CA 1.377 54.529 53.050 0.171 0.000 0.707 184 N CB -1.305 37.292 38.487 0.183 0.000 1.043 184 N HN 0.863 nan 8.380 nan 0.000 0.553 185 G N -3.401 105.537 108.800 0.229 0.000 2.195 185 G HA2 -0.321 3.740 3.960 0.168 0.000 0.224 185 G HA3 -0.321 3.740 3.960 0.168 0.000 0.224 185 G C -0.083 174.882 174.900 0.107 0.000 0.990 185 G CA 0.195 45.413 45.100 0.196 0.000 0.639 185 G HN 0.428 nan 8.290 nan 0.000 0.514 186 Y N -0.278 120.171 120.300 0.249 0.000 2.488 186 Y HA 0.791 5.441 4.550 0.167 0.000 0.325 186 Y C 0.578 176.622 175.900 0.240 0.000 1.204 186 Y CA -0.733 57.507 58.100 0.234 0.000 1.229 186 Y CB 1.559 40.103 38.460 0.140 0.000 1.274 186 Y HN 0.253 nan 8.280 nan 0.000 0.493 187 I N 1.255 122.043 120.570 0.364 0.000 2.619 187 I HA 0.480 4.751 4.170 0.168 0.000 0.292 187 I C -1.237 174.957 176.117 0.129 0.000 1.100 187 I CA -0.938 60.423 61.300 0.100 0.000 1.043 187 I CB 1.418 39.267 38.000 -0.251 0.000 1.239 187 I HN 0.593 nan 8.210 nan 0.000 0.420 188 R N 7.761 128.312 120.500 0.084 0.000 2.215 188 R HA 0.556 4.997 4.340 0.168 0.000 0.336 188 R C -0.987 175.418 176.300 0.174 0.000 0.996 188 R CA -0.525 55.646 56.100 0.118 0.000 0.847 188 R CB 1.071 31.290 30.300 -0.136 0.000 1.127 188 R HN 0.543 nan 8.270 nan 0.000 0.465 189 I N 3.093 123.815 120.570 0.254 0.000 2.353 189 I HA 0.144 4.415 4.170 0.168 0.000 0.293 189 I C 0.443 176.723 176.117 0.272 0.000 0.992 189 I CA -0.935 60.528 61.300 0.272 0.000 1.268 189 I CB 1.328 39.487 38.000 0.265 0.000 1.387 189 I HN 0.274 nan 8.210 nan 0.000 0.478 190 K N 7.210 127.742 120.400 0.219 0.000 2.524 190 K HA 0.046 4.467 4.320 0.168 0.000 0.279 190 K C -0.169 176.531 176.600 0.166 0.000 0.993 190 K CA 0.475 56.869 56.287 0.178 0.000 1.030 190 K CB 0.496 33.057 32.500 0.102 0.000 0.891 190 K HN 0.713 nan 8.250 nan 0.000 0.488 191 R N 1.837 122.431 120.500 0.158 0.000 2.950 191 R HA 0.720 5.161 4.340 0.168 0.000 0.253 191 R C 0.401 176.762 176.300 0.102 0.000 1.168 191 R CA -0.557 55.637 56.100 0.158 0.000 1.014 191 R CB 1.046 31.434 30.300 0.146 0.000 1.228 191 R HN 0.660 nan 8.270 nan 0.000 0.487 192 G N -0.257 108.601 108.800 0.097 0.000 2.308 192 G HA2 -0.359 3.702 3.960 0.168 0.000 0.221 192 G HA3 -0.359 3.702 3.960 0.168 0.000 0.221 192 G C 0.466 175.396 174.900 0.050 0.000 1.032 192 G CA 0.276 45.402 45.100 0.043 0.000 0.623 192 G HN 1.065 nan 8.290 nan 0.000 0.506 193 T N -0.702 113.893 114.554 0.069 0.000 2.718 193 T HA 0.422 4.873 4.350 0.168 0.000 0.377 193 T C 1.431 176.167 174.700 0.059 0.000 1.072 193 T CA 0.990 63.124 62.100 0.056 0.000 1.065 193 T CB 0.550 69.452 68.868 0.056 0.000 1.194 193 T HN 1.553 nan 8.240 nan 0.000 0.517 194 G N 0.635 109.464 108.800 0.048 0.000 3.943 194 G HA2 0.257 4.318 3.960 0.168 0.000 0.275 194 G HA3 0.257 4.318 3.960 0.168 0.000 0.275 194 G C -0.139 174.792 174.900 0.051 0.000 1.234 194 G CA -0.624 44.499 45.100 0.040 0.000 1.522 194 G HN 0.830 nan 8.290 nan 0.000 0.636 195 N N 0.205 118.961 118.700 0.093 0.000 2.576 195 N HA 0.161 5.001 4.740 0.168 0.000 0.269 195 N C 0.852 176.477 175.510 0.192 0.000 1.058 195 N CA -0.446 52.673 53.050 0.114 0.000 0.860 195 N CB 1.184 39.739 38.487 0.114 0.000 1.249 195 N HN 0.019 nan 8.380 nan 0.000 0.525 196 S N 1.809 117.569 115.700 0.100 0.000 2.423 196 S HA -0.089 4.482 4.470 0.168 0.000 0.231 196 S C 1.171 175.981 174.600 0.350 0.000 1.014 196 S CA 0.796 59.084 58.200 0.148 0.000 0.965 196 S CB -0.136 63.032 63.200 -0.053 0.000 0.785 196 S HN 0.585 nan 8.310 nan 0.000 0.495 197 Y N 1.554 122.011 120.300 0.262 0.000 2.293 197 Y HA 0.214 4.865 4.550 0.168 0.000 0.291 197 Y C 1.756 177.654 175.900 -0.004 0.000 1.137 197 Y CA 0.192 58.449 58.100 0.263 0.000 1.202 197 Y CB -0.810 37.717 38.460 0.112 0.000 0.990 197 Y HN 0.335 nan 8.280 nan 0.000 0.537 198 G N -0.466 108.304 108.800 -0.051 0.000 2.733 198 G HA2 -0.173 3.888 3.960 0.168 0.000 0.686 198 G HA3 -0.173 3.888 3.960 0.168 0.000 0.686 198 G C -0.812 173.932 174.900 -0.259 0.000 1.373 198 G CA -0.699 43.950 45.100 -0.751 0.000 0.838 198 G HN 0.061 nan 8.290 nan 0.000 0.588 199 V N 1.301 121.098 119.914 -0.196 0.000 2.557 199 V HA 0.238 4.459 4.120 0.168 0.000 0.301 199 V C 1.926 178.014 176.094 -0.011 0.000 1.026 199 V CA 0.962 63.240 62.300 -0.037 0.000 1.137 199 V CB 0.262 32.105 31.823 0.032 0.000 0.917 199 V HN 2.108 nan 8.190 nan 0.000 0.484 200 c N 3.495 122.113 118.600 0.030 0.000 4.331 200 c HA -0.170 4.501 4.570 0.168 0.000 0.293 200 c C 1.626 175.692 174.090 -0.041 0.000 1.436 200 c CA 0.488 56.833 56.329 0.025 0.000 1.993 200 c CB -2.547 40.019 42.510 0.093 0.000 1.266 200 c HN 2.051 nan 8.230 nan 0.000 0.795 201 G N -0.767 107.999 108.800 -0.058 0.000 2.160 201 G HA2 -0.262 3.799 3.960 0.168 0.000 0.251 201 G HA3 -0.262 3.799 3.960 0.168 0.000 0.251 201 G C 0.474 175.348 174.900 -0.043 0.000 1.008 201 G CA 0.494 45.572 45.100 -0.038 0.000 0.724 201 G HN 1.217 nan 8.290 nan 0.000 0.514 202 L N -0.658 120.472 121.223 -0.155 0.000 2.263 202 L HA 0.064 4.505 4.340 0.168 0.000 0.216 202 L C 2.116 178.983 176.870 -0.005 0.000 1.111 202 L CA 2.013 56.774 54.840 -0.132 0.000 0.773 202 L CB -0.386 41.551 42.059 -0.203 0.000 0.906 202 L HN 0.559 nan 8.230 nan 0.000 0.439 203 Y N -2.272 118.078 120.300 0.083 0.000 2.493 203 Y HA 0.075 4.725 4.550 0.167 0.000 0.275 203 Y C 2.040 177.823 175.900 -0.196 0.000 1.183 203 Y CA -0.059 58.038 58.100 -0.005 0.000 1.258 203 Y CB -0.327 38.164 38.460 0.051 0.000 1.108 203 Y HN 0.050 nan 8.280 nan 0.000 0.521 204 T N -0.687 113.853 114.554 -0.023 0.000 2.737 204 T HA -0.136 4.315 4.350 0.168 0.000 0.265 204 T C 0.724 175.290 174.700 -0.223 0.000 1.038 204 T CA 1.368 63.356 62.100 -0.187 0.000 1.144 204 T CB -0.094 68.812 68.868 0.063 0.000 0.866 204 T HN 0.117 nan 8.240 nan 0.000 0.434 205 S N 0.648 116.305 115.700 -0.071 0.000 2.461 205 S HA 0.476 5.047 4.470 0.168 0.000 0.245 205 S C -1.457 173.132 174.600 -0.020 0.000 1.039 205 S CA -0.672 57.502 58.200 -0.044 0.000 1.077 205 S CB 0.793 64.103 63.200 0.183 0.000 1.171 205 S HN 0.154 nan 8.310 nan 0.000 0.433 206 S N 4.023 119.538 115.700 -0.308 0.000 2.557 206 S HA 0.826 5.397 4.470 0.168 0.000 0.291 206 S C -1.319 172.990 174.600 -0.485 0.000 1.116 206 S CA -0.483 57.615 58.200 -0.171 0.000 0.992 206 S CB 0.781 63.959 63.200 -0.036 0.000 1.028 206 S HN 0.562 nan 8.310 nan 0.000 0.484 207 F N 1.669 121.711 119.950 0.153 0.000 2.603 207 F HA 0.722 5.350 4.527 0.168 0.000 0.317 207 F C -0.601 175.318 175.800 0.197 0.000 1.066 207 F CA -1.054 57.016 58.000 0.116 0.000 0.941 207 F CB 1.466 40.527 39.000 0.102 0.000 1.291 207 F HN 0.661 nan 8.300 nan 0.000 0.472 208 Y N -0.550 119.890 120.300 0.234 0.000 2.544 208 Y HA 0.752 5.401 4.550 0.165 0.000 0.342 208 Y C -3.387 172.569 175.900 0.093 0.000 1.062 208 Y CA -3.383 54.790 58.100 0.121 0.000 1.023 208 Y CB 1.149 39.644 38.460 0.057 0.000 1.308 208 Y HN 0.242 nan 8.280 nan 0.000 0.457 209 P HA 0.206 nan 4.420 nan 0.000 0.274 209 P C -0.814 176.547 177.300 0.102 0.000 1.231 209 P CA -0.198 62.932 63.100 0.051 0.000 0.790 209 P CB 2.226 33.931 31.700 0.009 0.000 0.951 210 V N 3.248 123.179 119.914 0.027 0.000 2.483 210 V HA 0.549 4.770 4.120 0.168 0.000 0.295 210 V C 0.373 176.469 176.094 0.005 0.000 1.035 210 V CA -0.197 62.132 62.300 0.047 0.000 0.896 210 V CB 1.278 33.115 31.823 0.023 0.000 0.986 210 V HN 0.606 nan 8.190 nan 0.000 0.447 211 K N 2.835 123.241 120.400 0.009 0.000 2.597 211 K HA 0.467 4.888 4.320 0.168 0.000 0.282 211 K C -1.685 174.915 176.600 -0.000 0.000 0.975 211 K CA -0.612 55.667 56.287 -0.014 0.000 0.867 211 K CB 2.629 35.108 32.500 -0.035 0.000 1.465 211 K HN 0.917 nan 8.250 nan 0.000 0.417 212 N N 0.000 118.699 118.700 -0.002 0.000 1.763 212 N HA 0.000 4.841 4.740 0.168 0.000 0.220 212 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 212 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667