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 1eav_1_B DATA FIRST_RESID 3 DATA SEQUENCE GPEYKVAILT VSDTVSAGAG PDRSGPRAVS VVDSSSEKLG GAKVVATAVV DATA SEQUENCE PDEVERIKDI LQKWSDVDEX DLILTLGGTG FTPRDVTPEA TKKVIERETP DATA SEQUENCE GLLFVXXQES LKITPFAXLS RSAAGIRGST LIINXPGNPN AVAECXEALL DATA SEQUENCE PALKHALKQI 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.870 174.900 -0.049 0.000 0.946 3 G CA 0.000 45.076 45.100 -0.041 0.000 0.502 4 P HA 0.303 nan 4.420 nan 0.000 0.262 4 P C 0.381 177.635 177.300 -0.076 0.000 1.182 4 P CA 0.374 63.447 63.100 -0.045 0.000 0.761 4 P CB 1.774 33.457 31.700 -0.029 0.000 0.795 5 E N 1.917 122.041 120.200 -0.127 0.000 2.042 5 E HA -0.060 4.290 4.350 0.000 0.000 0.189 5 E C -0.280 176.181 176.600 -0.231 0.000 0.974 5 E CA 0.366 56.618 56.400 -0.247 0.000 0.806 5 E CB 0.033 29.474 29.700 -0.430 0.000 0.769 5 E HN 0.554 nan 8.360 nan 0.000 0.451 6 Y N 1.179 121.468 120.300 -0.018 0.000 2.341 6 Y HA 0.281 4.831 4.550 0.000 0.000 0.340 6 Y C -0.236 175.643 175.900 -0.036 0.000 0.997 6 Y CA -0.885 57.202 58.100 -0.022 0.000 1.149 6 Y CB 1.306 39.757 38.460 -0.015 0.000 1.171 6 Y HN -0.225 nan 8.280 nan 0.000 0.494 7 K N 3.660 124.136 120.400 0.127 0.000 2.234 7 K HA 0.500 4.820 4.320 0.000 0.000 0.277 7 K C -1.075 175.514 176.600 -0.018 0.000 1.038 7 K CA -0.521 55.777 56.287 0.018 0.000 0.888 7 K CB 1.423 33.911 32.500 -0.020 0.000 1.091 7 K HN 0.349 nan 8.250 nan 0.000 0.467 8 V N 1.907 121.788 119.914 -0.054 0.000 2.628 8 V HA 0.690 4.810 4.120 0.000 0.000 0.306 8 V C -0.430 175.560 176.094 -0.174 0.000 1.045 8 V CA -0.905 61.347 62.300 -0.080 0.000 0.905 8 V CB 1.698 33.496 31.823 -0.041 0.000 0.997 8 V HN 0.889 nan 8.190 nan 0.000 0.436 9 A N 4.783 127.466 122.820 -0.227 0.000 2.435 9 A HA 0.924 5.244 4.320 0.000 0.000 0.304 9 A C -1.094 176.401 177.584 -0.148 0.000 1.064 9 A CA -0.568 51.211 52.037 -0.429 0.000 0.727 9 A CB 1.371 19.733 19.000 -1.064 0.000 1.284 9 A HN 0.709 nan 8.150 nan 0.000 0.415 10 I N 2.013 122.557 120.570 -0.043 0.000 2.498 10 I HA 0.361 4.531 4.170 0.000 0.000 0.290 10 I C -1.336 174.975 176.117 0.324 0.000 1.032 10 I CA -0.719 60.667 61.300 0.143 0.000 1.073 10 I CB 1.893 39.934 38.000 0.069 0.000 1.251 10 I HN 0.558 nan 8.210 nan 0.000 0.426 11 L N 6.153 127.567 121.223 0.319 0.000 2.325 11 L HA 0.527 4.867 4.340 0.000 0.000 0.281 11 L C -0.356 176.582 176.870 0.113 0.000 1.004 11 L CA 0.229 55.211 54.840 0.236 0.000 0.823 11 L CB 1.722 43.856 42.059 0.125 0.000 1.236 11 L HN 0.476 nan 8.230 nan 0.000 0.415 12 T N 4.449 119.053 114.554 0.084 0.000 2.799 12 T HA 0.608 4.958 4.350 0.000 0.000 0.286 12 T C -0.673 174.042 174.700 0.026 0.000 0.973 12 T CA -0.272 61.859 62.100 0.051 0.000 1.035 12 T CB 1.256 70.154 68.868 0.050 0.000 0.932 12 T HN 0.366 nan 8.240 nan 0.000 0.469 13 V N 3.219 123.144 119.914 0.018 0.000 2.448 13 V HA 0.793 4.913 4.120 0.000 0.000 0.295 13 V C -0.193 175.904 176.094 0.006 0.000 1.025 13 V CA -0.480 61.823 62.300 0.004 0.000 0.859 13 V CB 1.593 33.416 31.823 0.001 0.000 0.988 13 V HN 0.937 nan 8.190 nan 0.000 0.431 14 S N 2.966 118.667 115.700 0.002 0.000 2.467 14 S HA 0.143 4.613 4.470 0.000 0.000 0.320 14 S C 0.206 174.806 174.600 0.001 0.000 0.940 14 S CA -0.616 57.586 58.200 0.004 0.000 0.896 14 S CB 1.005 64.210 63.200 0.008 0.000 1.172 14 S HN 0.733 nan 8.310 nan 0.000 0.450 15 D N 3.096 123.496 120.400 -0.000 0.000 2.133 15 D HA -0.105 4.535 4.640 0.000 0.000 0.192 15 D C 1.831 178.131 176.300 0.000 0.000 1.001 15 D CA 2.230 56.229 54.000 -0.002 0.000 0.844 15 D CB -0.339 40.460 40.800 -0.001 0.000 0.944 15 D HN 0.681 nan 8.370 nan 0.000 0.447 16 T N 0.580 115.135 114.554 0.002 0.000 2.652 16 T HA -0.119 4.231 4.350 0.000 0.000 0.267 16 T C 2.252 176.954 174.700 0.003 0.000 1.039 16 T CA 1.130 63.231 62.100 0.002 0.000 1.153 16 T CB -0.445 68.425 68.868 0.002 0.000 0.863 16 T HN -0.027 nan 8.240 nan 0.000 0.428 17 V N 1.201 121.118 119.914 0.005 0.000 2.358 17 V HA -0.144 3.976 4.120 0.000 0.000 0.246 17 V C 2.703 178.801 176.094 0.007 0.000 1.047 17 V CA 1.947 64.251 62.300 0.007 0.000 1.035 17 V CB -0.744 31.085 31.823 0.011 0.000 0.658 17 V HN 0.527 nan 8.190 nan 0.000 0.452 18 S N 0.059 115.761 115.700 0.004 0.000 2.419 18 S HA -0.098 4.372 4.470 0.000 0.000 0.233 18 S C 1.822 176.422 174.600 0.001 0.000 1.016 18 S CA 1.355 59.556 58.200 0.002 0.000 0.974 18 S CB -0.206 62.992 63.200 -0.004 0.000 0.786 18 S HN 0.608 nan 8.310 nan 0.000 0.492 19 A N -0.383 122.438 122.820 0.001 0.000 2.275 19 A HA 0.530 4.850 4.320 0.000 0.000 0.212 19 A C 1.666 179.251 177.584 0.002 0.000 1.201 19 A CA 0.758 52.795 52.037 0.001 0.000 0.843 19 A CB -0.939 18.060 19.000 -0.000 0.000 0.873 19 A HN 1.329 nan 8.150 nan 0.000 0.492 20 G N -1.691 107.111 108.800 0.004 0.000 2.155 20 G HA2 -0.127 3.833 3.960 0.000 0.000 0.257 20 G HA3 -0.127 3.833 3.960 0.000 0.000 0.257 20 G C 0.996 175.898 174.900 0.004 0.000 0.983 20 G CA 0.689 45.792 45.100 0.005 0.000 0.676 20 G HN 1.445 nan 8.290 nan 0.000 0.528 21 A N -0.655 122.166 122.820 0.003 0.000 2.208 21 A HA 0.639 4.959 4.320 0.000 0.000 0.209 21 A C 1.502 179.087 177.584 0.002 0.000 1.161 21 A CA 1.600 53.638 52.037 0.002 0.000 0.782 21 A CB 0.054 19.055 19.000 0.001 0.000 0.816 21 A HN 2.121 nan 8.150 nan 0.000 0.477 22 G N -1.194 107.608 108.800 0.003 0.000 2.559 22 G HA2 0.516 4.476 3.960 0.000 0.000 0.291 22 G HA3 0.516 4.476 3.960 0.000 0.000 0.291 22 G C -3.360 171.544 174.900 0.006 0.000 1.424 22 G CA -0.461 44.641 45.100 0.004 0.000 0.786 22 G HN 0.030 nan 8.290 nan 0.000 0.485 23 P HA 0.439 nan 4.420 nan 0.000 0.289 23 P C -1.509 175.797 177.300 0.009 0.000 1.300 23 P CA -0.389 62.716 63.100 0.008 0.000 0.828 23 P CB 2.257 33.961 31.700 0.007 0.000 1.235 24 D N 0.240 120.647 120.400 0.012 0.000 2.412 24 D HA 0.167 4.807 4.640 0.000 0.000 0.224 24 D C 0.754 177.062 176.300 0.014 0.000 1.093 24 D CA -0.259 53.750 54.000 0.015 0.000 0.850 24 D CB 0.587 41.399 40.800 0.021 0.000 1.046 24 D HN 0.194 nan 8.370 nan 0.000 0.507 25 R N 1.511 122.018 120.500 0.011 0.000 2.282 25 R HA 0.037 4.377 4.340 0.000 0.000 0.195 25 R C 1.690 177.997 176.300 0.011 0.000 0.909 25 R CA 0.298 56.404 56.100 0.009 0.000 1.039 25 R CB 0.393 30.696 30.300 0.005 0.000 1.015 25 R HN 0.382 nan 8.270 nan 0.000 0.513 26 S N -0.434 115.275 115.700 0.014 0.000 2.475 26 S HA 0.055 4.525 4.470 0.000 0.000 0.224 26 S C 2.104 176.717 174.600 0.021 0.000 1.042 26 S CA 0.429 58.638 58.200 0.016 0.000 0.935 26 S CB -0.015 63.196 63.200 0.017 0.000 0.801 26 S HN 0.283 nan 8.310 nan 0.000 0.509 27 G N 3.760 112.576 108.800 0.026 0.000 2.631 27 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 27 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 27 G C -0.242 174.673 174.900 0.024 0.000 1.214 27 G CA 1.442 46.561 45.100 0.031 0.000 0.785 27 G HN 0.585 nan 8.290 nan 0.000 0.596 28 P HA -0.098 nan 4.420 nan 0.000 0.218 28 P C 1.588 178.896 177.300 0.013 0.000 1.148 28 P CA 0.972 64.081 63.100 0.015 0.000 0.822 28 P CB -0.031 31.677 31.700 0.013 0.000 0.784 29 R N 0.260 120.768 120.500 0.013 0.000 2.066 29 R HA 0.041 4.381 4.340 0.000 0.000 0.232 29 R C 2.499 178.807 176.300 0.013 0.000 1.131 29 R CA 1.549 57.656 56.100 0.011 0.000 0.955 29 R CB -2.010 28.296 30.300 0.011 0.000 0.851 29 R HN 0.172 nan 8.270 nan 0.000 0.432 30 A N 0.809 123.639 122.820 0.016 0.000 1.883 30 A HA -0.131 4.189 4.320 0.000 0.000 0.217 30 A C 2.513 180.105 177.584 0.013 0.000 1.186 30 A CA 1.855 53.903 52.037 0.017 0.000 0.624 30 A CB -0.816 18.198 19.000 0.023 0.000 0.822 30 A HN 0.091 nan 8.150 nan 0.000 0.444 31 V N 0.291 120.213 119.914 0.012 0.000 2.287 31 V HA -0.257 3.863 4.120 0.000 0.000 0.248 31 V C 2.992 179.090 176.094 0.006 0.000 1.053 31 V CA 2.553 64.856 62.300 0.007 0.000 1.027 31 V CB -0.769 31.057 31.823 0.005 0.000 0.646 31 V HN 0.798 nan 8.190 nan 0.000 0.447 32 S N -0.715 114.990 115.700 0.008 0.000 2.406 32 S HA -0.132 4.338 4.470 0.000 0.000 0.228 32 S C 1.966 176.571 174.600 0.008 0.000 1.020 32 S CA 1.647 59.851 58.200 0.007 0.000 0.965 32 S CB -0.150 63.054 63.200 0.007 0.000 0.798 32 S HN 0.300 nan 8.310 nan 0.000 0.488 33 V N 1.609 121.528 119.914 0.009 0.000 2.407 33 V HA -0.124 3.996 4.120 0.000 0.000 0.248 33 V C 2.618 178.719 176.094 0.011 0.000 1.055 33 V CA 1.737 64.043 62.300 0.010 0.000 1.049 33 V CB -0.696 31.134 31.823 0.011 0.000 0.662 33 V HN 0.471 nan 8.190 nan 0.000 0.455 34 V N 0.100 120.020 119.914 0.010 0.000 2.261 34 V HA -0.291 3.829 4.120 0.000 0.000 0.246 34 V C 2.245 178.347 176.094 0.012 0.000 1.047 34 V CA 2.424 64.730 62.300 0.010 0.000 1.015 34 V CB -0.704 31.122 31.823 0.005 0.000 0.642 34 V HN 0.541 nan 8.190 nan 0.000 0.446 35 D N 0.003 120.408 120.400 0.009 0.000 2.092 35 D HA -0.174 4.466 4.640 0.000 0.000 0.193 35 D C 2.372 178.679 176.300 0.012 0.000 0.994 35 D CA 1.832 55.837 54.000 0.010 0.000 0.828 35 D CB -0.423 40.381 40.800 0.006 0.000 0.963 35 D HN 0.442 nan 8.370 nan 0.000 0.450 36 S N -0.794 114.912 115.700 0.010 0.000 2.462 36 S HA -0.121 4.349 4.470 0.000 0.000 0.243 36 S C 1.572 176.181 174.600 0.014 0.000 1.003 36 S CA 1.437 59.643 58.200 0.011 0.000 0.970 36 S CB -0.118 63.087 63.200 0.010 0.000 0.762 36 S HN 0.052 nan 8.310 nan 0.000 0.510 37 S N 0.139 115.849 115.700 0.017 0.000 2.539 37 S HA 0.233 4.703 4.470 0.000 0.000 0.221 37 S C 1.511 176.128 174.600 0.028 0.000 0.987 37 S CA 0.369 58.581 58.200 0.020 0.000 0.929 37 S CB 0.089 63.300 63.200 0.018 0.000 0.832 37 S HN 0.613 nan 8.310 nan 0.000 0.492 38 S N 2.654 118.372 115.700 0.030 0.000 2.378 38 S HA -0.298 4.172 4.470 0.000 0.000 0.229 38 S C 1.799 176.428 174.600 0.049 0.000 1.052 38 S CA 2.098 60.323 58.200 0.043 0.000 1.084 38 S CB -0.350 62.869 63.200 0.031 0.000 0.950 38 S HN 0.675 nan 8.310 nan 0.000 0.440 39 E N 0.305 120.526 120.200 0.034 0.000 2.007 39 E HA -0.228 4.122 4.350 0.000 0.000 0.203 39 E C 2.178 178.803 176.600 0.042 0.000 1.020 39 E CA 1.600 58.019 56.400 0.032 0.000 0.845 39 E CB -0.256 29.457 29.700 0.021 0.000 0.779 39 E HN 0.491 nan 8.360 nan 0.000 0.466 40 K N -0.082 120.340 120.400 0.035 0.000 2.360 40 K HA -0.117 4.203 4.320 0.000 0.000 0.201 40 K C 1.963 178.591 176.600 0.047 0.000 1.046 40 K CA 0.660 56.968 56.287 0.035 0.000 0.940 40 K CB -0.057 32.459 32.500 0.026 0.000 0.748 40 K HN 0.276 nan 8.250 nan 0.000 0.465 41 L N -0.720 120.537 121.223 0.058 0.000 2.558 41 L HA 0.039 4.379 4.340 0.000 0.000 0.225 41 L C 0.948 177.906 176.870 0.146 0.000 1.128 41 L CA 0.411 55.292 54.840 0.069 0.000 0.868 41 L CB 0.249 42.345 42.059 0.062 0.000 1.006 41 L HN 0.430 nan 8.230 nan 0.000 0.454 42 G N -0.279 108.611 108.800 0.149 0.000 2.130 42 G HA2 -0.102 3.858 3.960 0.000 0.000 0.216 42 G HA3 -0.102 3.858 3.960 0.000 0.000 0.216 42 G C 0.554 175.549 174.900 0.158 0.000 0.999 42 G CA -0.130 45.087 45.100 0.195 0.000 0.686 42 G HN 0.717 nan 8.290 nan 0.000 0.515 43 G N -1.313 107.557 108.800 0.118 0.000 3.429 43 G HA2 0.491 4.451 3.960 0.000 0.000 0.605 43 G HA3 0.491 4.451 3.960 0.000 0.000 0.605 43 G C 0.101 175.073 174.900 0.121 0.000 0.973 43 G CA 0.870 46.009 45.100 0.065 0.000 0.774 43 G HN 2.514 nan 8.290 nan 0.000 0.422 44 A N 2.283 125.171 122.820 0.113 0.000 2.604 44 A HA 0.983 5.303 4.320 0.000 0.000 0.295 44 A C -0.393 177.228 177.584 0.063 0.000 1.067 44 A CA 0.038 52.158 52.037 0.140 0.000 0.683 44 A CB 2.088 21.196 19.000 0.181 0.000 1.281 44 A HN 1.446 nan 8.150 nan 0.000 0.407 45 K N 0.653 121.079 120.400 0.043 0.000 2.532 45 K HA 0.641 4.961 4.320 0.000 0.000 0.265 45 K C -1.728 174.865 176.600 -0.013 0.000 0.948 45 K CA -0.585 55.708 56.287 0.009 0.000 0.842 45 K CB 2.301 34.799 32.500 -0.003 0.000 1.392 45 K HN 0.541 nan 8.250 nan 0.000 0.436 46 V N 3.901 123.799 119.914 -0.026 0.000 2.432 46 V HA 0.138 4.258 4.120 0.000 0.000 0.275 46 V C 0.801 176.853 176.094 -0.070 0.000 1.043 46 V CA -0.283 61.984 62.300 -0.055 0.000 0.925 46 V CB 1.099 32.896 31.823 -0.043 0.000 0.985 46 V HN 0.689 nan 8.190 nan 0.000 0.466 47 V N 1.514 121.360 119.914 -0.113 0.000 3.477 47 V HA 0.833 4.953 4.120 0.000 0.000 0.297 47 V C 0.392 176.403 176.094 -0.137 0.000 1.433 47 V CA 0.479 62.714 62.300 -0.108 0.000 1.052 47 V CB 0.207 31.962 31.823 -0.113 0.000 0.895 47 V HN 0.955 nan 8.190 nan 0.000 0.438 48 A N 0.561 123.264 122.820 -0.194 0.000 2.577 48 A HA 0.794 5.114 4.320 0.000 0.000 0.297 48 A C -0.347 177.125 177.584 -0.187 0.000 1.060 48 A CA 0.268 52.177 52.037 -0.212 0.000 0.697 48 A CB 1.382 20.152 19.000 -0.383 0.000 1.281 48 A HN 0.941 nan 8.150 nan 0.000 0.402 49 T N -1.165 113.389 114.554 0.000 0.000 2.883 49 T HA 1.012 5.362 4.350 0.000 0.000 0.296 49 T C -0.411 174.456 174.700 0.278 0.000 1.117 49 T CA -0.098 62.084 62.100 0.137 0.000 1.006 49 T CB 1.739 70.661 68.868 0.091 0.000 1.191 49 T HN 2.508 nan 8.240 nan 0.000 0.508 50 A N 0.753 123.776 122.820 0.338 0.000 2.612 50 A HA 0.762 5.082 4.320 0.000 0.000 0.293 50 A C -1.480 176.177 177.584 0.121 0.000 1.075 50 A CA -0.784 51.392 52.037 0.232 0.000 0.680 50 A CB 1.635 20.789 19.000 0.256 0.000 1.279 50 A HN 1.087 nan 8.150 nan 0.000 0.411 51 V N 0.947 120.896 119.914 0.058 0.000 2.604 51 V HA 0.753 4.873 4.120 0.000 0.000 0.305 51 V C -0.200 175.888 176.094 -0.009 0.000 1.043 51 V CA -0.275 62.041 62.300 0.027 0.000 0.888 51 V CB 1.509 33.348 31.823 0.027 0.000 0.995 51 V HN 1.507 nan 8.190 nan 0.000 0.429 52 V N 2.690 122.590 119.914 -0.023 0.000 3.130 52 V HA 0.811 4.931 4.120 0.000 0.000 0.310 52 V C -2.862 173.216 176.094 -0.025 0.000 1.158 52 V CA -2.416 59.861 62.300 -0.038 0.000 1.029 52 V CB 2.275 34.056 31.823 -0.072 0.000 1.057 52 V HN 0.650 nan 8.190 nan 0.000 0.436 53 P HA 0.288 nan 4.420 nan 0.000 0.279 53 P C -0.753 176.535 177.300 -0.020 0.000 1.282 53 P CA -0.230 62.859 63.100 -0.017 0.000 0.788 53 P CB 0.455 32.145 31.700 -0.017 0.000 1.139 54 D N 0.860 121.252 120.400 -0.013 0.000 2.688 54 D HA 0.108 4.748 4.640 0.000 0.000 0.228 54 D C -0.223 176.067 176.300 -0.016 0.000 1.116 54 D CA 0.627 54.620 54.000 -0.013 0.000 1.023 54 D CB -0.050 40.747 40.800 -0.006 0.000 1.100 54 D HN 0.350 nan 8.370 nan 0.000 0.487 55 E N 0.048 120.234 120.200 -0.023 0.000 2.275 55 E HA 0.108 4.458 4.350 0.000 0.000 0.270 55 E C 1.441 178.023 176.600 -0.031 0.000 0.882 55 E CA -0.612 55.773 56.400 -0.025 0.000 0.758 55 E CB 2.422 32.107 29.700 -0.025 0.000 1.195 55 E HN -0.037 nan 8.360 nan 0.000 0.419 56 V N 0.472 120.369 119.914 -0.029 0.000 2.287 56 V HA -0.255 3.865 4.120 0.000 0.000 0.248 56 V C 1.642 177.712 176.094 -0.040 0.000 1.053 56 V CA 1.384 63.665 62.300 -0.032 0.000 1.027 56 V CB -0.380 31.426 31.823 -0.028 0.000 0.646 56 V HN 0.575 nan 8.190 nan 0.000 0.447 57 E N 0.509 120.687 120.200 -0.037 0.000 2.118 57 E HA -0.181 4.169 4.350 0.000 0.000 0.195 57 E C 2.411 178.978 176.600 -0.055 0.000 0.992 57 E CA 1.306 57.682 56.400 -0.041 0.000 0.804 57 E CB -0.456 29.224 29.700 -0.034 0.000 0.741 57 E HN 0.538 nan 8.360 nan 0.000 0.458 58 R N 0.307 120.773 120.500 -0.056 0.000 2.092 58 R HA 0.008 4.348 4.340 0.000 0.000 0.231 58 R C 2.487 178.727 176.300 -0.100 0.000 1.119 58 R CA 0.625 56.682 56.100 -0.072 0.000 0.970 58 R CB -0.580 29.684 30.300 -0.061 0.000 0.864 58 R HN 0.304 nan 8.270 nan 0.000 0.440 59 I N 0.511 121.029 120.570 -0.088 0.000 2.286 59 I HA -0.199 3.971 4.170 0.000 0.000 0.245 59 I C 2.317 178.365 176.117 -0.115 0.000 1.104 59 I CA 0.966 62.203 61.300 -0.106 0.000 1.397 59 I CB -0.261 37.696 38.000 -0.071 0.000 1.072 59 I HN 0.078 nan 8.210 nan 0.000 0.417 60 K N 0.887 121.237 120.400 -0.084 0.000 2.032 60 K HA -0.215 4.105 4.320 0.000 0.000 0.209 60 K C 1.715 178.259 176.600 -0.093 0.000 1.048 60 K CA 1.872 58.116 56.287 -0.072 0.000 0.927 60 K CB -0.220 32.250 32.500 -0.051 0.000 0.712 60 K HN 0.259 nan 8.250 nan 0.000 0.441 61 D N 0.846 121.184 120.400 -0.104 0.000 2.092 61 D HA -0.168 4.472 4.640 0.000 0.000 0.193 61 D C 1.871 178.059 176.300 -0.187 0.000 0.994 61 D CA 0.979 54.909 54.000 -0.116 0.000 0.828 61 D CB -0.191 40.544 40.800 -0.108 0.000 0.963 61 D HN 0.071 nan 8.370 nan 0.000 0.450 62 I N 0.744 121.141 120.570 -0.289 0.000 2.226 62 I HA -0.181 3.989 4.170 0.000 0.000 0.245 62 I C 2.519 178.361 176.117 -0.459 0.000 1.100 62 I CA 0.758 61.728 61.300 -0.549 0.000 1.374 62 I CB -1.114 36.406 38.000 -0.800 0.000 1.057 62 I HN 0.079 nan 8.210 nan 0.000 0.413 63 L N -0.256 120.812 121.223 -0.259 0.000 2.083 63 L HA -0.247 4.093 4.340 0.000 0.000 0.209 63 L C 2.597 179.454 176.870 -0.021 0.000 1.083 63 L CA 1.329 56.113 54.840 -0.093 0.000 0.752 63 L CB -0.622 41.410 42.059 -0.046 0.000 0.899 63 L HN 0.304 nan 8.230 nan 0.000 0.433 64 Q N 0.033 119.804 119.800 -0.048 0.000 2.016 64 Q HA -0.236 4.104 4.340 0.000 0.000 0.200 64 Q C 2.263 178.274 176.000 0.018 0.000 0.978 64 Q CA 1.638 57.436 55.803 -0.009 0.000 0.833 64 Q CB -0.038 28.687 28.738 -0.022 0.000 0.895 64 Q HN 0.302 nan 8.270 nan 0.000 0.427 65 K N -0.281 120.108 120.400 -0.018 0.000 2.032 65 K HA -0.198 4.122 4.320 0.000 0.000 0.209 65 K C 1.575 178.286 176.600 0.186 0.000 1.048 65 K CA 1.551 57.863 56.287 0.042 0.000 0.927 65 K CB -0.068 32.422 32.500 -0.016 0.000 0.712 65 K HN 0.238 nan 8.250 nan 0.000 0.441 66 W N 0.708 122.011 121.300 0.006 0.000 2.518 66 W HA 0.088 4.748 4.660 -0.000 0.000 0.273 66 W C 2.251 178.775 176.519 0.008 0.000 1.247 66 W CA 0.385 57.734 57.345 0.007 0.000 1.288 66 W CB -0.608 28.857 29.460 0.008 0.000 1.107 66 W HN 0.121 nan 8.180 nan 0.000 0.586 67 S N 0.001 115.832 115.700 0.218 0.000 2.356 67 S HA -0.107 4.363 4.470 0.000 0.000 0.219 67 S C 1.302 175.954 174.600 0.088 0.000 1.036 67 S CA 1.375 59.650 58.200 0.126 0.000 0.965 67 S CB -0.221 63.034 63.200 0.092 0.000 0.864 67 S HN 0.089 nan 8.310 nan 0.000 0.471 68 D N 0.896 121.342 120.400 0.077 0.000 2.162 68 D HA 0.032 4.672 4.640 0.000 0.000 0.203 68 D C 1.903 178.238 176.300 0.058 0.000 0.967 68 D CA 0.692 54.725 54.000 0.055 0.000 0.840 68 D CB -0.248 40.576 40.800 0.040 0.000 0.972 68 D HN 0.227 nan 8.370 nan 0.000 0.482 69 V N 1.200 121.159 119.914 0.076 0.000 2.521 69 V HA -0.052 4.068 4.120 0.000 0.000 0.239 69 V C 1.545 177.683 176.094 0.073 0.000 1.053 69 V CA 1.105 63.447 62.300 0.070 0.000 1.073 69 V CB -0.111 31.758 31.823 0.075 0.000 0.746 69 V HN 0.013 nan 8.190 nan 0.000 0.476 70 D N -0.573 119.889 120.400 0.104 0.000 2.347 70 D HA 0.053 4.693 4.640 0.000 0.000 0.215 70 D C 0.671 176.994 176.300 0.038 0.000 0.976 70 D CA 0.246 54.287 54.000 0.067 0.000 0.884 70 D CB 0.195 41.038 40.800 0.070 0.000 0.915 70 D HN 0.575 nan 8.370 nan 0.000 0.526 74 L N 2.200 123.411 121.223 -0.019 0.000 2.441 74 L HA 0.541 4.881 4.340 0.000 0.000 0.270 74 L C -1.736 175.134 176.870 -0.001 0.000 0.973 74 L CA -0.511 54.314 54.840 -0.025 0.000 0.842 74 L CB 1.617 43.642 42.059 -0.057 0.000 1.239 74 L HN -0.067 nan 8.230 nan 0.000 0.406 75 I N 6.025 126.623 120.570 0.046 0.000 2.378 75 I HA 0.420 4.590 4.170 0.000 0.000 0.291 75 I C -0.746 175.428 176.117 0.097 0.000 0.992 75 I CA -0.578 60.786 61.300 0.107 0.000 1.154 75 I CB 1.598 39.722 38.000 0.207 0.000 1.315 75 I HN 0.466 nan 8.210 nan 0.000 0.448 76 L N 5.911 127.194 121.223 0.099 0.000 2.329 76 L HA 0.553 4.893 4.340 0.000 0.000 0.279 76 L C 0.187 177.120 176.870 0.106 0.000 1.014 76 L CA -0.565 54.322 54.840 0.079 0.000 0.814 76 L CB 2.012 44.103 42.059 0.053 0.000 1.257 76 L HN 0.596 nan 8.230 nan 0.000 0.424 77 T N 0.901 115.503 114.554 0.081 0.000 2.888 77 T HA 0.777 5.127 4.350 0.000 0.000 0.284 77 T C -0.559 174.174 174.700 0.054 0.000 1.017 77 T CA -0.792 61.352 62.100 0.073 0.000 1.022 77 T CB 1.656 70.554 68.868 0.049 0.000 1.013 77 T HN 0.356 nan 8.240 nan 0.000 0.465 78 L N 1.959 123.211 121.223 0.049 0.000 2.381 78 L HA 0.726 5.066 4.340 0.000 0.000 0.274 78 L C 0.668 177.556 176.870 0.031 0.000 0.988 78 L CA -0.592 54.272 54.840 0.039 0.000 0.824 78 L CB 1.395 43.478 42.059 0.040 0.000 1.263 78 L HN 1.330 nan 8.230 nan 0.000 0.410 79 G N 1.175 109.992 108.800 0.028 0.000 2.707 79 G HA2 0.275 4.235 3.960 0.000 0.000 0.686 79 G HA3 0.275 4.235 3.960 0.000 0.000 0.686 79 G C 0.406 175.320 174.900 0.024 0.000 1.315 79 G CA -0.215 44.900 45.100 0.024 0.000 0.832 79 G HN 1.415 nan 8.290 nan 0.000 0.573 80 G N -1.596 107.219 108.800 0.025 0.000 2.176 80 G HA2 0.103 4.063 3.960 0.000 0.000 0.252 80 G HA3 0.103 4.063 3.960 0.000 0.000 0.252 80 G C 1.043 175.961 174.900 0.029 0.000 1.024 80 G CA 1.703 46.816 45.100 0.023 0.000 0.755 80 G HN 2.604 nan 8.290 nan 0.000 0.507 81 T N -2.659 111.922 114.554 0.044 0.000 3.085 81 T HA 0.584 4.934 4.350 0.000 0.000 0.264 81 T C 1.359 176.119 174.700 0.101 0.000 1.019 81 T CA 0.936 63.069 62.100 0.055 0.000 0.910 81 T CB 1.214 70.114 68.868 0.054 0.000 1.059 81 T HN 1.179 nan 8.240 nan 0.000 0.542 82 G N 0.469 109.343 108.800 0.124 0.000 2.641 82 G HA2 0.520 4.480 3.960 0.000 0.000 0.239 82 G HA3 0.520 4.480 3.960 0.000 0.000 0.239 82 G C -0.272 174.827 174.900 0.330 0.000 1.402 82 G CA -0.766 44.473 45.100 0.233 0.000 1.046 82 G HN 0.150 nan 8.290 nan 0.000 0.565 83 F N -0.068 119.890 119.950 0.014 0.000 2.731 83 F HA 0.279 4.806 4.527 0.000 0.000 0.298 83 F C 1.935 177.740 175.800 0.009 0.000 1.106 83 F CA -0.448 57.559 58.000 0.012 0.000 1.329 83 F CB -0.277 38.734 39.000 0.017 0.000 1.100 83 F HN 0.072 nan 8.300 nan 0.000 0.592 84 T N 3.277 117.941 114.554 0.182 0.000 2.937 84 T HA -0.014 4.336 4.350 0.000 0.000 0.316 84 T C -1.256 173.477 174.700 0.056 0.000 1.079 84 T CA -0.559 61.599 62.100 0.095 0.000 1.131 84 T CB 0.834 69.744 68.868 0.069 0.000 1.000 84 T HN -0.061 nan 8.240 nan 0.000 0.549 85 P HA 0.016 nan 4.420 nan 0.000 0.223 85 P C 1.388 178.692 177.300 0.006 0.000 1.151 85 P CA 0.649 63.757 63.100 0.013 0.000 0.787 85 P CB 0.252 31.959 31.700 0.011 0.000 0.788 86 R N -0.403 120.104 120.500 0.012 0.000 2.200 86 R HA 0.043 4.383 4.340 0.000 0.000 0.208 86 R C 0.061 176.364 176.300 0.006 0.000 1.033 86 R CA 0.487 56.590 56.100 0.006 0.000 1.000 86 R CB -0.758 29.546 30.300 0.007 0.000 0.906 86 R HN 0.263 nan 8.270 nan 0.000 0.462 87 D N 1.926 122.335 120.400 0.015 0.000 2.376 87 D HA -0.027 4.613 4.640 0.000 0.000 0.278 87 D C 0.951 177.250 176.300 -0.002 0.000 1.384 87 D CA 0.400 54.409 54.000 0.015 0.000 1.033 87 D CB 0.789 41.611 40.800 0.037 0.000 1.102 87 D HN 0.007 nan 8.370 nan 0.000 0.530 88 V N 0.305 120.215 119.914 -0.007 0.000 3.070 88 V HA 0.080 4.200 4.120 0.000 0.000 0.345 88 V C 1.554 177.640 176.094 -0.014 0.000 1.403 88 V CA -0.358 61.933 62.300 -0.016 0.000 1.155 88 V CB 0.437 32.249 31.823 -0.019 0.000 1.140 88 V HN 0.191 nan 8.190 nan 0.000 0.505 89 T N 2.405 116.955 114.554 -0.007 0.000 2.684 89 T HA -0.057 4.293 4.350 0.000 0.000 0.267 89 T C -0.242 174.454 174.700 -0.007 0.000 1.036 89 T CA 2.751 64.847 62.100 -0.007 0.000 1.148 89 T CB -0.945 67.924 68.868 0.003 0.000 0.863 89 T HN 0.553 nan 8.240 nan 0.000 0.436 90 P HA 0.009 nan 4.420 nan 0.000 0.217 90 P C 1.245 178.537 177.300 -0.014 0.000 1.151 90 P CA 0.993 64.089 63.100 -0.006 0.000 0.828 90 P CB -0.022 31.673 31.700 -0.008 0.000 0.788 91 E N -0.028 120.160 120.200 -0.020 0.000 2.110 91 E HA -0.122 4.228 4.350 0.000 0.000 0.193 91 E C 2.133 178.722 176.600 -0.019 0.000 0.988 91 E CA 1.547 57.934 56.400 -0.022 0.000 0.804 91 E CB -1.358 28.326 29.700 -0.027 0.000 0.745 91 E HN 0.162 nan 8.360 nan 0.000 0.458 92 A N 0.160 122.967 122.820 -0.020 0.000 1.898 92 A HA -0.155 4.165 4.320 0.000 0.000 0.216 92 A C 2.362 179.935 177.584 -0.019 0.000 1.181 92 A CA 1.942 53.965 52.037 -0.023 0.000 0.620 92 A CB -0.959 18.023 19.000 -0.030 0.000 0.819 92 A HN 0.274 nan 8.150 nan 0.000 0.442 93 T N 0.009 114.556 114.554 -0.013 0.000 2.759 93 T HA -0.143 4.207 4.350 0.000 0.000 0.269 93 T C 1.892 176.590 174.700 -0.004 0.000 1.042 93 T CA 1.835 63.931 62.100 -0.005 0.000 1.140 93 T CB -0.191 68.678 68.868 0.003 0.000 0.864 93 T HN 0.524 nan 8.240 nan 0.000 0.455 94 K N 0.667 121.063 120.400 -0.006 0.000 2.211 94 K HA 0.031 4.351 4.320 0.000 0.000 0.203 94 K C 2.210 178.807 176.600 -0.006 0.000 1.050 94 K CA 0.846 57.130 56.287 -0.005 0.000 0.945 94 K CB 0.010 32.506 32.500 -0.008 0.000 0.732 94 K HN 0.207 nan 8.250 nan 0.000 0.451 95 K N 0.288 120.682 120.400 -0.010 0.000 2.439 95 K HA -0.066 4.254 4.320 0.000 0.000 0.197 95 K C 1.623 178.218 176.600 -0.008 0.000 1.041 95 K CA 0.967 57.248 56.287 -0.010 0.000 0.970 95 K CB 0.407 32.899 32.500 -0.014 0.000 0.773 95 K HN 0.120 nan 8.250 nan 0.000 0.479 96 V N -1.660 118.251 119.914 -0.006 0.000 3.612 96 V HA 0.223 4.343 4.120 0.000 0.000 0.268 96 V C 0.662 176.758 176.094 0.004 0.000 1.365 96 V CA -0.535 61.763 62.300 -0.003 0.000 1.044 96 V CB -0.374 31.446 31.823 -0.005 0.000 0.820 96 V HN 0.120 nan 8.190 nan 0.000 0.444 97 I N -0.773 119.800 120.570 0.005 0.000 2.823 97 I HA 0.481 4.651 4.170 0.000 0.000 0.290 97 I C 0.939 177.059 176.117 0.005 0.000 1.091 97 I CA -0.006 61.299 61.300 0.008 0.000 1.365 97 I CB 1.131 39.136 38.000 0.009 0.000 1.427 97 I HN 0.039 nan 8.210 nan 0.000 0.583 98 E N 2.193 122.397 120.200 0.006 0.000 2.364 98 E HA 0.234 4.584 4.350 0.000 0.000 0.203 98 E C -0.326 176.276 176.600 0.003 0.000 0.888 98 E CA 0.014 56.417 56.400 0.004 0.000 0.989 98 E CB 0.574 30.277 29.700 0.005 0.000 0.985 98 E HN 0.576 nan 8.360 nan 0.000 0.499 99 R N 1.524 122.026 120.500 0.003 0.000 2.502 99 R HA 0.324 4.664 4.340 0.000 0.000 0.300 99 R C -0.843 175.458 176.300 0.002 0.000 0.984 99 R CA -0.327 55.774 56.100 0.001 0.000 0.882 99 R CB 2.058 32.357 30.300 -0.002 0.000 1.180 99 R HN 0.015 nan 8.270 nan 0.000 0.444 100 E N 1.245 121.448 120.200 0.004 0.000 2.390 100 E HA 0.085 4.435 4.350 0.000 0.000 0.261 100 E C 0.046 176.650 176.600 0.007 0.000 1.076 100 E CA 0.066 56.471 56.400 0.008 0.000 0.905 100 E CB 0.969 30.675 29.700 0.011 0.000 0.984 100 E HN 0.534 nan 8.360 nan 0.000 0.427 101 T N -0.867 113.695 114.554 0.012 0.000 3.504 101 T HA 0.266 4.616 4.350 0.000 0.000 0.286 101 T C -2.418 172.300 174.700 0.030 0.000 1.530 101 T CA -1.682 60.426 62.100 0.012 0.000 1.652 101 T CB 0.674 69.545 68.868 0.006 0.000 0.895 101 T HN 0.122 nan 8.240 nan 0.000 0.674 102 P HA 0.068 nan 4.420 nan 0.000 0.226 102 P C 1.927 179.289 177.300 0.105 0.000 1.153 102 P CA 0.696 63.839 63.100 0.070 0.000 0.777 102 P CB -0.217 31.523 31.700 0.067 0.000 0.794 103 G N 0.305 109.139 108.800 0.056 0.000 2.418 103 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 103 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 103 G C 1.477 176.443 174.900 0.111 0.000 1.158 103 G CA 0.484 45.614 45.100 0.050 0.000 0.771 103 G HN 0.233 nan 8.290 nan 0.000 0.545 104 L N -0.022 121.247 121.223 0.075 0.000 2.017 104 L HA -0.045 4.295 4.340 0.000 0.000 0.208 104 L C 2.928 179.859 176.870 0.101 0.000 1.073 104 L CA 0.722 55.606 54.840 0.073 0.000 0.745 104 L CB -0.548 41.537 42.059 0.042 0.000 0.894 104 L HN 0.182 nan 8.230 nan 0.000 0.432 105 L N -1.172 120.112 121.223 0.101 0.000 2.083 105 L HA -0.247 4.093 4.340 0.000 0.000 0.209 105 L C 2.586 179.525 176.870 0.115 0.000 1.083 105 L CA 1.373 56.265 54.840 0.087 0.000 0.752 105 L CB -0.604 41.499 42.059 0.073 0.000 0.899 105 L HN 0.186 nan 8.230 nan 0.000 0.433 106 F N 0.431 120.387 119.950 0.010 0.000 2.102 106 F HA -0.101 4.426 4.527 0.000 0.000 0.298 106 F C 1.524 177.331 175.800 0.011 0.000 1.105 106 F CA 0.580 58.586 58.000 0.011 0.000 1.239 106 F CB 0.129 39.133 39.000 0.008 0.000 0.991 106 F HN -0.293 nan 8.300 nan 0.000 0.474 111 E N 1.032 121.229 120.200 -0.007 0.000 2.051 111 E HA -0.125 4.225 4.350 0.000 0.000 0.192 111 E C 1.851 178.451 176.600 0.000 0.000 0.991 111 E CA 1.987 58.391 56.400 0.008 0.000 0.799 111 E CB -0.231 29.482 29.700 0.021 0.000 0.748 111 E HN 0.488 nan 8.360 nan 0.000 0.449 112 S N 0.952 116.649 115.700 -0.004 0.000 2.423 112 S HA -0.055 4.415 4.470 0.000 0.000 0.231 112 S C 2.118 176.717 174.600 -0.002 0.000 1.014 112 S CA 0.557 58.758 58.200 0.003 0.000 0.965 112 S CB -0.451 62.754 63.200 0.009 0.000 0.785 112 S HN 0.145 nan 8.310 nan 0.000 0.495 113 L N 0.486 121.696 121.223 -0.023 0.000 2.551 113 L HA 0.088 4.428 4.340 0.000 0.000 0.228 113 L C 2.332 179.189 176.870 -0.021 0.000 1.153 113 L CA 0.834 55.654 54.840 -0.032 0.000 0.851 113 L CB -0.218 41.806 42.059 -0.058 0.000 0.959 113 L HN 0.317 nan 8.230 nan 0.000 0.451 114 K N -0.325 120.069 120.400 -0.010 0.000 2.314 114 K HA 0.050 4.370 4.320 0.000 0.000 0.198 114 K C 1.898 178.501 176.600 0.005 0.000 1.045 114 K CA 0.694 56.979 56.287 -0.003 0.000 0.988 114 K CB 0.279 32.780 32.500 0.002 0.000 0.783 114 K HN 0.261 nan 8.250 nan 0.000 0.484 115 I N -0.100 120.477 120.570 0.012 0.000 2.339 115 I HA -0.090 4.080 4.170 0.000 0.000 0.245 115 I C 1.156 177.295 176.117 0.036 0.000 1.096 115 I CA 0.701 62.015 61.300 0.023 0.000 1.408 115 I CB 0.364 38.380 38.000 0.026 0.000 1.092 115 I HN 0.037 nan 8.210 nan 0.000 0.423 116 T N -1.081 113.498 114.554 0.042 0.000 2.885 116 T HA 0.287 4.637 4.350 0.000 0.000 0.322 116 T C -2.386 172.322 174.700 0.014 0.000 1.387 116 T CA -1.340 60.802 62.100 0.070 0.000 1.041 116 T CB 1.841 70.823 68.868 0.190 0.000 1.287 116 T HN -0.261 nan 8.240 nan 0.000 0.491 117 P HA 0.141 nan 4.420 nan 0.000 0.223 117 P C 1.162 178.310 177.300 -0.253 0.000 1.151 117 P CA 0.714 63.681 63.100 -0.220 0.000 0.787 117 P CB -0.165 31.308 31.700 -0.378 0.000 0.788 118 F N 0.114 120.029 119.950 -0.059 0.000 2.641 118 F HA 0.042 4.569 4.527 0.000 0.000 0.298 118 F C 1.824 177.580 175.800 -0.073 0.000 1.146 118 F CA 0.018 57.971 58.000 -0.079 0.000 1.464 118 F CB -1.048 37.910 39.000 -0.071 0.000 1.101 118 F HN -0.103 nan 8.300 nan 0.000 0.585 122 S N 1.733 117.511 115.700 0.131 0.000 2.531 122 S HA 0.284 4.754 4.470 0.000 0.000 0.279 122 S C 0.722 175.409 174.600 0.145 0.000 1.305 122 S CA -0.147 58.129 58.200 0.127 0.000 1.058 122 S CB 0.622 63.864 63.200 0.070 0.000 0.899 122 S HN 0.352 nan 8.310 nan 0.000 0.493 123 R N 3.259 123.834 120.500 0.125 0.000 2.831 123 R HA 0.230 4.570 4.340 0.000 0.000 0.337 123 R C 0.011 176.334 176.300 0.038 0.000 1.200 123 R CA -0.299 55.841 56.100 0.067 0.000 1.088 123 R CB 0.223 30.529 30.300 0.011 0.000 1.397 123 R HN 0.493 nan 8.270 nan 0.000 0.581 124 S N 1.438 117.164 115.700 0.043 0.000 2.558 124 S HA 0.212 4.682 4.470 0.000 0.000 0.291 124 S C 0.386 175.000 174.600 0.025 0.000 1.306 124 S CA -0.120 58.099 58.200 0.032 0.000 1.056 124 S CB 0.760 63.980 63.200 0.034 0.000 0.836 124 S HN 0.518 nan 8.310 nan 0.000 0.504 125 A N 1.937 124.769 122.820 0.020 0.000 2.309 125 A HA 0.977 5.297 4.320 0.000 0.000 0.317 125 A C -0.345 177.252 177.584 0.022 0.000 1.134 125 A CA -0.336 51.712 52.037 0.019 0.000 0.866 125 A CB 1.339 20.346 19.000 0.011 0.000 1.329 125 A HN 1.286 nan 8.150 nan 0.000 0.477 126 A N -1.334 121.499 122.820 0.022 0.000 2.599 126 A HA 0.840 5.160 4.320 0.000 0.000 0.294 126 A C -0.287 177.308 177.584 0.018 0.000 1.055 126 A CA 0.200 52.250 52.037 0.022 0.000 0.683 126 A CB 0.855 19.870 19.000 0.025 0.000 1.278 126 A HN 2.647 nan 8.150 nan 0.000 0.412 127 G N -0.492 108.317 108.800 0.015 0.000 2.320 127 G HA2 0.548 4.508 3.960 0.000 0.000 0.296 127 G HA3 0.548 4.508 3.960 0.000 0.000 0.296 127 G C -1.809 173.096 174.900 0.009 0.000 1.306 127 G CA -0.439 44.667 45.100 0.011 0.000 0.836 127 G HN 0.931 nan 8.290 nan 0.000 0.517 128 I N 0.361 120.935 120.570 0.006 0.000 2.441 128 I HA 0.626 4.796 4.170 0.000 0.000 0.295 128 I C 0.169 176.292 176.117 0.011 0.000 0.994 128 I CA -0.790 60.514 61.300 0.006 0.000 1.144 128 I CB 2.174 40.172 38.000 -0.002 0.000 1.314 128 I HN 0.459 nan 8.210 nan 0.000 0.445 129 R N 4.288 124.798 120.500 0.018 0.000 2.476 129 R HA 0.575 4.915 4.340 0.000 0.000 0.305 129 R C 0.432 176.746 176.300 0.023 0.000 0.965 129 R CA 0.337 56.449 56.100 0.020 0.000 0.867 129 R CB 1.417 31.733 30.300 0.026 0.000 1.176 129 R HN 0.887 nan 8.270 nan 0.000 0.447 130 G N 2.466 111.277 108.800 0.019 0.000 2.602 130 G HA2 -0.390 3.570 3.960 0.000 0.000 0.310 130 G HA3 -0.390 3.570 3.960 0.000 0.000 0.310 130 G C 0.098 175.008 174.900 0.017 0.000 1.183 130 G CA 0.562 45.674 45.100 0.019 0.000 0.979 130 G HN 0.728 nan 8.290 nan 0.000 0.545 131 S N 0.165 115.878 115.700 0.022 0.000 2.651 131 S HA 0.531 5.001 4.470 0.000 0.000 0.246 131 S C 0.057 174.670 174.600 0.022 0.000 1.039 131 S CA 0.708 58.920 58.200 0.019 0.000 1.013 131 S CB 0.947 64.162 63.200 0.024 0.000 0.861 131 S HN 0.831 nan 8.310 nan 0.000 0.485 132 T N 3.143 117.713 114.554 0.026 0.000 2.767 132 T HA 0.470 4.820 4.350 0.000 0.000 0.284 132 T C -0.499 174.211 174.700 0.018 0.000 0.973 132 T CA -0.471 61.647 62.100 0.029 0.000 0.996 132 T CB 1.288 70.189 68.868 0.054 0.000 0.927 132 T HN 0.255 nan 8.240 nan 0.000 0.456 133 L N 5.513 126.737 121.223 0.001 0.000 2.319 133 L HA 0.498 4.838 4.340 0.000 0.000 0.280 133 L C -0.755 176.126 176.870 0.018 0.000 1.099 133 L CA -0.012 54.825 54.840 -0.004 0.000 0.828 133 L CB -0.070 41.970 42.059 -0.032 0.000 1.150 133 L HN 0.580 nan 8.230 nan 0.000 0.442 134 I N 6.704 127.291 120.570 0.027 0.000 2.404 134 I HA 0.405 4.575 4.170 0.000 0.000 0.293 134 I C -0.543 175.593 176.117 0.032 0.000 0.992 134 I CA -0.513 60.812 61.300 0.042 0.000 1.149 134 I CB 1.529 39.557 38.000 0.046 0.000 1.315 134 I HN 0.501 nan 8.210 nan 0.000 0.446 135 I N 5.606 126.198 120.570 0.037 0.000 2.478 135 I HA 0.313 4.483 4.170 0.000 0.000 0.287 135 I C -0.364 175.775 176.117 0.037 0.000 1.042 135 I CA -0.689 60.629 61.300 0.031 0.000 1.067 135 I CB 1.764 39.779 38.000 0.025 0.000 1.233 135 I HN 0.525 nan 8.210 nan 0.000 0.431 139 G N 0.871 109.685 108.800 0.023 0.000 2.485 139 G HA2 -0.170 3.790 3.960 0.000 0.000 0.221 139 G HA3 -0.170 3.790 3.960 0.000 0.000 0.221 139 G C 0.396 175.304 174.900 0.013 0.000 1.115 139 G CA 0.272 45.383 45.100 0.018 0.000 0.751 139 G HN 0.678 nan 8.290 nan 0.000 0.567 140 N N 1.194 119.900 118.700 0.009 0.000 2.412 140 N HA 0.055 4.795 4.740 0.000 0.000 0.254 140 N C -1.731 173.783 175.510 0.007 0.000 1.232 140 N CA -0.827 52.224 53.050 0.003 0.000 0.880 140 N CB 0.967 39.453 38.487 -0.001 0.000 1.076 140 N HN 0.004 nan 8.380 nan 0.000 0.458 141 P HA -0.074 nan 4.420 nan 0.000 0.218 141 P C 0.646 177.951 177.300 0.007 0.000 1.148 141 P CA 1.197 64.301 63.100 0.007 0.000 0.822 141 P CB 0.351 32.053 31.700 0.004 0.000 0.784 142 N N -0.848 117.855 118.700 0.005 0.000 2.415 142 N HA 0.032 4.772 4.740 0.000 0.000 0.176 142 N C 1.654 177.170 175.510 0.010 0.000 1.042 142 N CA 0.833 53.887 53.050 0.006 0.000 0.902 142 N CB -0.470 38.019 38.487 0.004 0.000 0.986 142 N HN 0.038 nan 8.380 nan 0.000 0.447 143 A N 1.298 124.125 122.820 0.011 0.000 1.873 143 A HA -0.161 4.159 4.320 0.000 0.000 0.218 143 A C 2.394 179.988 177.584 0.017 0.000 1.193 143 A CA 1.858 53.904 52.037 0.015 0.000 0.629 143 A CB -0.953 18.057 19.000 0.016 0.000 0.826 143 A HN 0.095 nan 8.150 nan 0.000 0.447 144 V N -0.215 119.709 119.914 0.017 0.000 2.392 144 V HA -0.251 3.869 4.120 0.000 0.000 0.249 144 V C 2.962 179.066 176.094 0.016 0.000 1.059 144 V CA 2.011 64.321 62.300 0.018 0.000 1.051 144 V CB -1.581 30.253 31.823 0.018 0.000 0.658 144 V HN 0.644 nan 8.190 nan 0.000 0.455 145 A N 0.192 123.020 122.820 0.014 0.000 1.877 145 A HA -0.229 4.091 4.320 0.000 0.000 0.216 145 A C 2.213 179.806 177.584 0.014 0.000 1.186 145 A CA 1.905 53.950 52.037 0.013 0.000 0.620 145 A CB -0.471 18.535 19.000 0.011 0.000 0.822 145 A HN 0.619 nan 8.150 nan 0.000 0.443 146 E N -0.822 119.387 120.200 0.015 0.000 2.072 146 E HA -0.066 4.284 4.350 0.000 0.000 0.191 146 E C 0.947 177.558 176.600 0.018 0.000 0.985 146 E CA 0.489 56.898 56.400 0.016 0.000 0.801 146 E CB -0.349 29.360 29.700 0.016 0.000 0.750 146 E HN 0.592 nan 8.360 nan 0.000 0.452 150 A N 1.316 124.150 122.820 0.024 0.000 1.929 150 A HA 0.090 4.410 4.320 0.000 0.000 0.216 150 A C 1.929 179.533 177.584 0.033 0.000 1.176 150 A CA 0.855 52.910 52.037 0.030 0.000 0.628 150 A CB -0.289 18.731 19.000 0.034 0.000 0.816 150 A HN 0.271 nan 8.150 nan 0.000 0.444 151 L N -1.214 120.025 121.223 0.028 0.000 2.307 151 L HA 0.032 4.372 4.340 0.000 0.000 0.211 151 L C 2.208 179.089 176.870 0.019 0.000 1.099 151 L CA 0.105 54.960 54.840 0.025 0.000 0.816 151 L CB -0.252 41.818 42.059 0.019 0.000 0.952 151 L HN 0.298 nan 8.230 nan 0.000 0.455 152 L N 1.118 122.351 121.223 0.017 0.000 2.187 152 L HA -0.107 4.233 4.340 0.000 0.000 0.213 152 L C -0.418 176.464 176.870 0.019 0.000 1.100 152 L CA 1.876 56.725 54.840 0.015 0.000 0.765 152 L CB -1.367 40.701 42.059 0.016 0.000 0.904 152 L HN 0.130 nan 8.230 nan 0.000 0.437 153 P HA -0.021 nan 4.420 nan 0.000 0.226 153 P C 0.630 177.949 177.300 0.030 0.000 1.153 153 P CA 1.352 64.466 63.100 0.023 0.000 0.777 153 P CB 0.128 31.841 31.700 0.022 0.000 0.794 154 A N -2.219 120.621 122.820 0.033 0.000 2.548 154 A HA 0.174 4.494 4.320 0.000 0.000 0.236 154 A C 1.450 179.057 177.584 0.038 0.000 1.246 154 A CA -0.088 51.979 52.037 0.050 0.000 0.993 154 A CB -0.770 18.258 19.000 0.046 0.000 1.209 154 A HN 0.040 nan 8.150 nan 0.000 0.570 155 L N 0.795 122.023 121.223 0.008 0.000 2.191 155 L HA -0.040 4.300 4.340 0.000 0.000 0.212 155 L C 2.093 178.927 176.870 -0.059 0.000 1.103 155 L CA 2.386 57.207 54.840 -0.031 0.000 0.769 155 L CB -0.472 41.566 42.059 -0.035 0.000 0.908 155 L HN 0.510 nan 8.230 nan 0.000 0.438 156 K N -1.538 118.858 120.400 -0.006 0.000 1.973 156 K HA -0.280 4.040 4.320 0.000 0.000 0.212 156 K C 2.303 178.939 176.600 0.060 0.000 1.047 156 K CA 1.634 57.930 56.287 0.016 0.000 0.937 156 K CB -0.390 32.154 32.500 0.073 0.000 0.721 156 K HN 0.343 nan 8.250 nan 0.000 0.440 157 H N 0.341 119.404 119.070 -0.012 0.000 2.390 157 H HA -0.071 4.485 4.556 0.000 0.000 0.298 157 H C 1.666 176.980 175.328 -0.023 0.000 1.106 157 H CA 1.854 57.901 56.048 -0.002 0.000 1.297 157 H CB -0.461 29.302 29.762 0.001 0.000 1.375 157 H HN 0.425 nan 8.280 nan 0.000 0.509 158 A N 0.286 123.063 122.820 -0.072 0.000 1.883 158 A HA -0.154 4.166 4.320 0.000 0.000 0.217 158 A C 2.655 180.146 177.584 -0.155 0.000 1.186 158 A CA 1.805 53.763 52.037 -0.133 0.000 0.624 158 A CB -0.985 17.964 19.000 -0.085 0.000 0.822 158 A HN 0.451 nan 8.150 nan 0.000 0.444 159 L N -0.893 120.209 121.223 -0.202 0.000 2.093 159 L HA -0.152 4.188 4.340 0.000 0.000 0.208 159 L C 2.585 179.387 176.870 -0.113 0.000 1.085 159 L CA 1.748 56.407 54.840 -0.302 0.000 0.755 159 L CB -0.382 41.179 42.059 -0.830 0.000 0.904 159 L HN 0.420 nan 8.230 nan 0.000 0.435 160 K N 0.166 120.562 120.400 -0.007 0.000 2.032 160 K HA -0.229 4.091 4.320 0.000 0.000 0.209 160 K C 2.131 178.741 176.600 0.017 0.000 1.048 160 K CA 1.559 57.916 56.287 0.117 0.000 0.927 160 K CB -0.045 32.559 32.500 0.174 0.000 0.712 160 K HN 0.341 nan 8.250 nan 0.000 0.441 161 Q N 0.209 119.946 119.800 -0.105 0.000 2.297 161 Q HA -0.074 4.266 4.340 0.000 0.000 0.208 161 Q C 0.748 176.711 176.000 -0.062 0.000 0.981 161 Q CA 0.634 56.361 55.803 -0.126 0.000 0.876 161 Q CB -0.039 28.545 28.738 -0.257 0.000 0.921 161 Q HN 0.374 nan 8.270 nan 0.000 0.446 162 I N 0.000 120.544 120.570 -0.043 0.000 2.984 162 I HA 0.000 4.170 4.170 0.000 0.000 0.288 162 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 162 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494