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 1xlo_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LESVTAELKP NSRLSCQIIM TPELDGIVVD DATA SEQUENCE VPDRQW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.006 0.000 1.055 1 S CA 0.000 58.207 58.200 0.012 0.000 1.107 1 S CB 0.000 63.209 63.200 0.014 0.000 0.593 2 K N 1.538 121.938 120.400 -0.000 0.000 2.249 2 K HA 0.675 4.997 4.320 0.004 0.000 0.280 2 K C -0.658 175.909 176.600 -0.057 0.000 1.033 2 K CA -0.431 55.848 56.287 -0.013 0.000 0.946 2 K CB 0.956 33.451 32.500 -0.008 0.000 1.005 2 K HN 0.448 nan 8.250 nan 0.000 0.469 3 V N 2.403 122.283 119.914 -0.056 0.000 2.760 3 V HA 0.342 4.464 4.120 0.004 0.000 0.309 3 V C -0.597 175.420 176.094 -0.129 0.000 1.077 3 V CA -1.056 61.150 62.300 -0.156 0.000 0.910 3 V CB 2.367 34.110 31.823 -0.133 0.000 1.008 3 V HN 0.403 nan 8.190 nan 0.000 0.424 4 V N 4.595 124.355 119.914 -0.256 0.000 2.448 4 V HA 0.501 4.624 4.120 0.004 0.000 0.295 4 V C -1.269 174.672 176.094 -0.254 0.000 1.025 4 V CA -0.706 61.509 62.300 -0.141 0.000 0.859 4 V CB 1.620 33.379 31.823 -0.107 0.000 0.988 4 V HN 0.757 nan 8.190 nan 0.000 0.431 5 Y N 3.319 123.578 120.300 -0.068 0.000 2.342 5 Y HA 0.570 5.122 4.550 0.003 0.000 0.338 5 Y C 0.083 175.958 175.900 -0.043 0.000 0.965 5 Y CA -0.837 57.227 58.100 -0.061 0.000 1.159 5 Y CB 1.815 40.236 38.460 -0.065 0.000 1.157 5 Y HN 0.363 nan 8.280 nan 0.000 0.486 6 V N 4.203 124.162 119.914 0.075 0.000 2.347 6 V HA 0.327 4.449 4.120 0.004 0.000 0.280 6 V C 0.149 176.285 176.094 0.071 0.000 1.021 6 V CA -0.884 61.450 62.300 0.057 0.000 0.847 6 V CB 0.960 32.801 31.823 0.029 0.000 0.990 6 V HN 0.904 nan 8.190 nan 0.000 0.444 7 S N 3.349 119.090 115.700 0.068 0.000 2.641 7 S HA 0.141 4.614 4.470 0.004 0.000 0.261 7 S C 1.308 175.978 174.600 0.117 0.000 1.257 7 S CA 0.244 58.490 58.200 0.076 0.000 0.983 7 S CB 0.354 63.588 63.200 0.056 0.000 0.990 7 S HN 0.846 nan 8.310 nan 0.000 0.572 8 H N 1.081 120.151 119.070 0.001 0.000 2.289 8 H HA -0.171 4.387 4.556 0.004 0.000 0.296 8 H C 1.343 176.671 175.328 0.000 0.000 1.091 8 H CA 1.964 58.012 56.048 0.001 0.000 1.274 8 H CB -0.393 29.361 29.762 -0.013 0.000 1.364 8 H HN 0.868 nan 8.280 nan 0.000 0.490 9 D N -0.737 119.637 120.400 -0.043 0.000 2.371 9 D HA 0.037 4.679 4.640 0.004 0.000 0.234 9 D C 1.474 177.752 176.300 -0.037 0.000 1.049 9 D CA 0.885 54.811 54.000 -0.124 0.000 0.907 9 D CB -0.393 40.337 40.800 -0.118 0.000 0.891 9 D HN 0.671 nan 8.370 nan 0.000 0.531 10 G N -0.852 107.955 108.800 0.012 0.000 2.176 10 G HA2 -0.277 3.685 3.960 0.004 0.000 0.253 10 G HA3 -0.277 3.685 3.960 0.004 0.000 0.253 10 G C 0.462 175.370 174.900 0.014 0.000 0.979 10 G CA 0.254 45.364 45.100 0.016 0.000 0.641 10 G HN 0.474 nan 8.290 nan 0.000 0.530 11 T N 1.902 116.463 114.554 0.013 0.000 2.928 11 T HA 0.447 4.799 4.350 0.004 0.000 0.305 11 T C 0.693 175.406 174.700 0.023 0.000 1.035 11 T CA 0.323 62.431 62.100 0.013 0.000 1.145 11 T CB 0.546 69.420 68.868 0.009 0.000 0.963 11 T HN 0.472 nan 8.240 nan 0.000 0.545 12 R N 2.806 123.318 120.500 0.020 0.000 2.445 12 R HA 0.569 4.911 4.340 0.004 0.000 0.308 12 R C -0.183 176.135 176.300 0.029 0.000 0.961 12 R CA -0.822 55.295 56.100 0.029 0.000 0.862 12 R CB 1.822 32.134 30.300 0.019 0.000 1.144 12 R HN 0.461 nan 8.270 nan 0.000 0.447 13 R N 1.666 122.199 120.500 0.054 0.000 2.513 13 R HA 0.184 4.526 4.340 0.004 0.000 0.301 13 R C -0.917 175.442 176.300 0.098 0.000 0.968 13 R CA -0.673 55.454 56.100 0.045 0.000 0.872 13 R CB 2.504 32.803 30.300 -0.001 0.000 1.177 13 R HN 0.612 nan 8.270 nan 0.000 0.444 14 E N 5.120 125.356 120.200 0.059 0.000 2.166 14 E HA 0.422 4.774 4.350 0.004 0.000 0.275 14 E C -1.081 175.555 176.600 0.060 0.000 0.941 14 E CA -0.513 55.926 56.400 0.066 0.000 0.784 14 E CB 1.060 30.777 29.700 0.028 0.000 1.115 14 E HN 0.404 nan 8.360 nan 0.000 0.399 15 L N 2.852 124.132 121.223 0.095 0.000 2.354 15 L HA 0.424 4.767 4.340 0.004 0.000 0.264 15 L C -0.719 176.181 176.870 0.050 0.000 1.008 15 L CA -1.210 53.669 54.840 0.065 0.000 0.819 15 L CB 2.016 44.128 42.059 0.087 0.000 1.339 15 L HN 0.593 nan 8.230 nan 0.000 0.420 16 D N 1.185 121.602 120.400 0.028 0.000 2.373 16 D HA 0.434 5.077 4.640 0.004 0.000 0.227 16 D C -1.111 175.202 176.300 0.023 0.000 1.091 16 D CA -0.182 53.830 54.000 0.020 0.000 0.840 16 D CB 1.404 42.211 40.800 0.012 0.000 1.060 16 D HN 0.100 nan 8.370 nan 0.000 0.502 17 V N 3.346 123.276 119.914 0.027 0.000 2.398 17 V HA 0.703 4.825 4.120 0.004 0.000 0.286 17 V C 0.786 176.891 176.094 0.019 0.000 1.026 17 V CA -1.011 61.306 62.300 0.028 0.000 0.868 17 V CB 1.113 32.960 31.823 0.041 0.000 0.982 17 V HN 0.770 nan 8.190 nan 0.000 0.443 18 A N 3.633 126.462 122.820 0.016 0.000 2.313 18 A HA 0.409 4.732 4.320 0.004 0.000 0.261 18 A C 0.092 177.684 177.584 0.014 0.000 1.090 18 A CA -0.547 51.498 52.037 0.013 0.000 0.807 18 A CB 0.087 19.094 19.000 0.011 0.000 1.055 18 A HN 0.831 nan 8.150 nan 0.000 0.492 19 D N 0.021 120.429 120.400 0.013 0.000 2.443 19 D HA 0.365 5.007 4.640 0.004 0.000 0.239 19 D C 1.244 177.552 176.300 0.013 0.000 1.136 19 D CA 1.697 55.705 54.000 0.014 0.000 0.879 19 D CB 0.663 41.471 40.800 0.013 0.000 1.195 19 D HN 1.140 nan 8.370 nan 0.000 0.443 20 G N 0.699 109.507 108.800 0.014 0.000 2.199 20 G HA2 -0.259 3.703 3.960 0.004 0.000 0.254 20 G HA3 -0.259 3.703 3.960 0.004 0.000 0.254 20 G C 0.285 175.194 174.900 0.015 0.000 0.982 20 G CA 0.220 45.329 45.100 0.014 0.000 0.632 20 G HN 0.507 nan 8.290 nan 0.000 0.529 21 V N 2.146 122.070 119.914 0.017 0.000 2.509 21 V HA 0.631 4.753 4.120 0.004 0.000 0.284 21 V C 1.103 177.212 176.094 0.025 0.000 1.047 21 V CA 0.024 62.336 62.300 0.020 0.000 0.952 21 V CB 1.591 33.426 31.823 0.020 0.000 0.988 21 V HN 0.943 nan 8.190 nan 0.000 0.469 22 S N 4.249 119.965 115.700 0.027 0.000 2.617 22 S HA 0.340 4.812 4.470 0.004 0.000 0.269 22 S C 0.743 175.375 174.600 0.053 0.000 1.292 22 S CA -0.573 57.647 58.200 0.033 0.000 1.010 22 S CB 0.989 64.207 63.200 0.030 0.000 0.944 22 S HN 0.395 nan 8.310 nan 0.000 0.536 23 L N 1.464 122.724 121.223 0.062 0.000 2.265 23 L HA -0.012 4.330 4.340 0.004 0.000 0.215 23 L C 2.482 179.452 176.870 0.168 0.000 1.117 23 L CA 1.377 56.294 54.840 0.128 0.000 0.782 23 L CB -0.929 41.164 42.059 0.057 0.000 0.914 23 L HN 0.809 nan 8.230 nan 0.000 0.441 24 M N -0.906 118.749 119.600 0.091 0.000 2.123 24 M HA -0.179 4.303 4.480 0.004 0.000 0.263 24 M C 2.151 178.470 176.300 0.032 0.000 1.069 24 M CA 1.641 56.980 55.300 0.064 0.000 1.133 24 M CB -0.412 32.217 32.600 0.048 0.000 1.356 24 M HN 0.319 nan 8.290 nan 0.000 0.415 25 Q N 0.019 119.837 119.800 0.030 0.000 2.061 25 Q HA -0.158 4.184 4.340 0.004 0.000 0.204 25 Q C 2.084 178.081 176.000 -0.006 0.000 0.984 25 Q CA 2.155 57.966 55.803 0.014 0.000 0.846 25 Q CB -0.400 28.348 28.738 0.017 0.000 0.902 25 Q HN 0.696 nan 8.270 nan 0.000 0.421 26 A N 0.934 123.761 122.820 0.011 0.000 1.933 26 A HA -0.121 4.201 4.320 0.004 0.000 0.218 26 A C 2.259 179.766 177.584 -0.127 0.000 1.175 26 A CA 1.589 53.618 52.037 -0.014 0.000 0.628 26 A CB -0.739 18.300 19.000 0.066 0.000 0.814 26 A HN 0.410 nan 8.150 nan 0.000 0.444 27 A N 0.005 122.716 122.820 -0.182 0.000 1.841 27 A HA -0.009 4.314 4.320 0.004 0.000 0.214 27 A C 2.328 179.745 177.584 -0.278 0.000 1.195 27 A CA 2.267 54.056 52.037 -0.413 0.000 0.611 27 A CB -1.350 17.430 19.000 -0.368 0.000 0.835 27 A HN 1.166 nan 8.150 nan 0.000 0.443 28 V N -0.940 118.891 119.914 -0.139 0.000 2.594 28 V HA -0.139 3.983 4.120 0.004 0.000 0.253 28 V C 2.143 178.192 176.094 -0.074 0.000 1.069 28 V CA 2.417 64.672 62.300 -0.075 0.000 1.082 28 V CB -1.196 30.631 31.823 0.006 0.000 0.680 28 V HN 0.718 nan 8.190 nan 0.000 0.469 29 S N -0.679 114.971 115.700 -0.082 0.000 2.593 29 S HA 0.135 4.607 4.470 0.004 0.000 0.217 29 S C 1.245 175.787 174.600 -0.097 0.000 0.966 29 S CA 0.459 58.623 58.200 -0.060 0.000 0.914 29 S CB -0.545 62.633 63.200 -0.037 0.000 0.776 29 S HN 0.671 nan 8.310 nan 0.000 0.523 30 N N 0.705 119.301 118.700 -0.174 0.000 2.238 30 N HA 0.236 4.979 4.740 0.004 0.000 0.235 30 N C 0.884 176.208 175.510 -0.309 0.000 1.209 30 N CA 0.594 53.523 53.050 -0.201 0.000 0.879 30 N CB 1.078 39.444 38.487 -0.202 0.000 1.136 30 N HN 0.586 nan 8.380 nan 0.000 0.517 31 G N 1.348 109.877 108.800 -0.451 0.000 2.148 31 G HA2 -0.266 3.696 3.960 0.004 0.000 0.254 31 G HA3 -0.266 3.696 3.960 0.004 0.000 0.254 31 G C 0.217 174.451 174.900 -1.111 0.000 0.981 31 G CA -0.220 44.314 45.100 -0.942 0.000 0.670 31 G HN 0.382 nan 8.290 nan 0.000 0.528 32 I N 1.744 121.905 120.570 -0.681 0.000 2.268 32 I HA 0.165 4.337 4.170 0.004 0.000 0.298 32 I C 1.196 177.105 176.117 -0.348 0.000 1.185 32 I CA -0.616 60.398 61.300 -0.477 0.000 1.548 32 I CB -0.227 37.468 38.000 -0.508 0.000 1.492 32 I HN 0.116 nan 8.210 nan 0.000 0.711 33 Y N 1.576 121.849 120.300 -0.046 0.000 2.680 33 Y HA -0.135 4.417 4.550 0.004 0.000 0.303 33 Y C 1.839 177.742 175.900 0.004 0.000 1.166 33 Y CA 0.262 58.361 58.100 -0.001 0.000 1.344 33 Y CB -0.824 37.653 38.460 0.028 0.000 1.002 33 Y HN 0.496 nan 8.280 nan 0.000 0.537 34 D N 0.176 120.613 120.400 0.062 0.000 2.224 34 D HA -0.019 4.623 4.640 0.004 0.000 0.205 34 D C 0.473 176.765 176.300 -0.013 0.000 0.965 34 D CA 0.910 54.913 54.000 0.004 0.000 0.852 34 D CB 0.340 41.129 40.800 -0.018 0.000 0.947 34 D HN 0.293 nan 8.370 nan 0.000 0.494 35 I N 1.226 121.802 120.570 0.011 0.000 2.336 35 I HA 0.047 4.219 4.170 0.004 0.000 0.292 35 I C 1.226 177.393 176.117 0.082 0.000 0.991 35 I CA -0.593 60.722 61.300 0.024 0.000 1.227 35 I CB 2.322 40.327 38.000 0.008 0.000 1.366 35 I HN -0.305 nan 8.210 nan 0.000 0.466 36 V N 3.886 123.868 119.914 0.114 0.000 2.391 36 V HA 0.205 4.327 4.120 0.004 0.000 0.237 36 V C 1.437 177.596 176.094 0.109 0.000 1.046 36 V CA 0.747 63.142 62.300 0.158 0.000 1.053 36 V CB -0.828 31.135 31.823 0.234 0.000 0.704 36 V HN 1.105 nan 8.190 nan 0.000 0.475 37 G N 1.242 110.095 108.800 0.090 0.000 2.256 37 G HA2 -0.315 3.647 3.960 0.004 0.000 0.272 37 G HA3 -0.315 3.647 3.960 0.004 0.000 0.272 37 G C 0.354 175.290 174.900 0.061 0.000 1.076 37 G CA 0.778 45.917 45.100 0.065 0.000 0.882 37 G HN 0.546 nan 8.290 nan 0.000 0.497 38 D N -0.635 119.807 120.400 0.070 0.000 2.133 38 D HA -0.169 4.473 4.640 0.004 0.000 0.195 38 D C 2.642 178.963 176.300 0.035 0.000 0.997 38 D CA 2.417 56.449 54.000 0.053 0.000 0.840 38 D CB -0.354 40.481 40.800 0.060 0.000 0.947 38 D HN 0.945 nan 8.370 nan 0.000 0.452 39 C N -1.855 117.466 119.300 0.034 0.000 2.562 39 C HA 0.606 5.069 4.460 0.004 0.000 0.266 39 C C 2.016 177.019 174.990 0.022 0.000 1.382 39 C CA 0.322 59.355 59.018 0.024 0.000 1.742 39 C CB -0.648 27.106 27.740 0.022 0.000 1.812 39 C HN 0.485 nan 8.230 nan 0.000 0.559 40 G N -0.023 108.793 108.800 0.026 0.000 2.157 40 G HA2 0.275 4.237 3.960 0.004 0.000 0.239 40 G HA3 0.275 4.237 3.960 0.004 0.000 0.239 40 G C 1.020 175.933 174.900 0.022 0.000 0.982 40 G CA 0.542 45.656 45.100 0.023 0.000 0.650 40 G HN 2.162 nan 8.290 nan 0.000 0.527 41 G N -1.174 107.640 108.800 0.024 0.000 2.134 41 G HA2 0.122 4.084 3.960 0.004 0.000 0.209 41 G HA3 0.122 4.084 3.960 0.004 0.000 0.209 41 G C 0.825 175.735 174.900 0.018 0.000 0.993 41 G CA 1.231 46.344 45.100 0.022 0.000 0.669 41 G HN 2.224 nan 8.290 nan 0.000 0.519 42 S N -0.699 115.010 115.700 0.016 0.000 2.561 42 S HA 0.624 5.096 4.470 0.004 0.000 0.245 42 S C 1.356 175.963 174.600 0.011 0.000 1.001 42 S CA 1.006 59.214 58.200 0.013 0.000 1.002 42 S CB 0.657 63.864 63.200 0.011 0.000 0.805 42 S HN 2.244 nan 8.310 nan 0.000 0.458 43 A N 1.026 123.853 122.820 0.013 0.000 2.610 43 A HA -0.116 4.207 4.320 0.004 0.000 0.299 43 A C 1.019 178.608 177.584 0.008 0.000 1.487 43 A CA 0.770 52.812 52.037 0.009 0.000 0.743 43 A CB -2.284 16.720 19.000 0.006 0.000 1.070 43 A HN 1.737 nan 8.150 nan 0.000 0.439 44 S N -2.967 112.740 115.700 0.011 0.000 3.009 44 S HA 0.334 4.806 4.470 0.004 0.000 0.254 44 S C 0.899 175.508 174.600 0.015 0.000 1.004 44 S CA 0.840 59.046 58.200 0.010 0.000 1.119 44 S CB -0.398 62.808 63.200 0.010 0.000 1.075 44 S HN 2.067 nan 8.310 nan 0.000 0.618 45 C N -1.483 117.830 119.300 0.021 0.000 3.913 45 C HA 0.819 5.282 4.460 0.004 0.000 0.535 45 C C 1.701 176.713 174.990 0.037 0.000 1.470 45 C CA 0.393 59.430 59.018 0.032 0.000 2.358 45 C CB -0.112 27.653 27.740 0.041 0.000 3.527 45 C HN 1.580 nan 8.230 nan 0.000 0.611 46 A N 1.624 124.460 122.820 0.026 0.000 2.979 46 A HA -0.233 4.089 4.320 0.004 0.000 0.260 46 A C 1.242 178.857 177.584 0.053 0.000 1.282 46 A CA 1.882 53.929 52.037 0.017 0.000 0.971 46 A CB -2.877 16.117 19.000 -0.010 0.000 1.124 46 A HN 1.788 nan 8.150 nan 0.000 0.826 47 T N -3.241 111.359 114.554 0.076 0.000 3.272 47 T HA 0.286 4.638 4.350 0.004 0.000 0.250 47 T C 1.053 175.805 174.700 0.087 0.000 1.082 47 T CA 0.894 63.059 62.100 0.108 0.000 0.968 47 T CB -1.128 67.833 68.868 0.155 0.000 1.015 47 T HN 1.694 nan 8.240 nan 0.000 0.563 48 C N -0.483 118.859 119.300 0.069 0.000 3.115 48 C HA 0.426 4.888 4.460 0.004 0.000 0.277 48 C C 0.851 175.875 174.990 0.055 0.000 1.460 48 C CA -1.443 57.607 59.018 0.054 0.000 1.789 48 C CB -2.218 25.552 27.740 0.050 0.000 2.674 48 C HN 0.719 nan 8.230 nan 0.000 0.582 49 H N 1.812 120.832 119.070 -0.084 0.000 3.064 49 H HA 0.366 4.925 4.556 0.004 0.000 0.329 49 H C -0.214 174.967 175.328 -0.244 0.000 1.020 49 H CA 1.395 57.345 56.048 -0.163 0.000 1.402 49 H CB 0.806 30.452 29.762 -0.193 0.000 1.379 49 H HN 0.602 nan 8.280 nan 0.000 0.594 50 V N 2.937 122.754 119.914 -0.162 0.000 3.147 50 V HA 0.313 4.435 4.120 0.004 0.000 0.306 50 V C -1.649 174.224 176.094 -0.368 0.000 1.209 50 V CA -1.170 60.897 62.300 -0.389 0.000 1.023 50 V CB 1.537 33.279 31.823 -0.133 0.000 1.059 50 V HN 0.675 nan 8.190 nan 0.000 0.435 51 Y N 1.301 121.548 120.300 -0.088 0.000 2.434 51 Y HA 0.632 5.184 4.550 0.003 0.000 0.341 51 Y C 0.478 176.362 175.900 -0.026 0.000 0.965 51 Y CA -0.969 57.115 58.100 -0.025 0.000 1.205 51 Y CB 1.720 40.149 38.460 -0.051 0.000 1.121 51 Y HN 0.564 nan 8.280 nan 0.000 0.507 52 V N 3.325 123.313 119.914 0.125 0.000 2.655 52 V HA -0.100 4.022 4.120 0.004 0.000 0.300 52 V C 0.370 176.515 176.094 0.085 0.000 1.044 52 V CA -0.413 61.925 62.300 0.063 0.000 1.095 52 V CB 0.474 32.338 31.823 0.068 0.000 0.952 52 V HN 0.740 nan 8.190 nan 0.000 0.485 53 N N 2.652 121.387 118.700 0.058 0.000 2.492 53 N HA 0.034 4.776 4.740 0.004 0.000 0.260 53 N C 1.101 176.706 175.510 0.158 0.000 1.215 53 N CA -0.078 53.030 53.050 0.098 0.000 0.923 53 N CB 0.584 39.122 38.487 0.086 0.000 1.092 53 N HN 0.693 nan 8.380 nan 0.000 0.448 54 E N 1.418 121.685 120.200 0.112 0.000 2.267 54 E HA -0.209 4.143 4.350 0.004 0.000 0.197 54 E C 1.041 177.687 176.600 0.076 0.000 0.998 54 E CA 0.982 57.431 56.400 0.082 0.000 0.830 54 E CB -0.024 29.702 29.700 0.044 0.000 0.751 54 E HN 0.639 nan 8.360 nan 0.000 0.491 55 A N -0.332 122.566 122.820 0.129 0.000 2.235 55 A HA 0.025 4.347 4.320 0.004 0.000 0.208 55 A C 1.038 178.451 177.584 -0.286 0.000 1.172 55 A CA 0.544 52.562 52.037 -0.032 0.000 0.786 55 A CB -0.035 18.973 19.000 0.013 0.000 0.804 55 A HN 0.181 nan 8.150 nan 0.000 0.479 56 F N -3.352 116.592 119.950 -0.010 0.000 2.880 56 F HA 0.147 4.676 4.527 0.004 0.000 0.346 56 F C 2.096 177.892 175.800 -0.006 0.000 1.054 56 F CA 0.433 58.425 58.000 -0.012 0.000 1.151 56 F CB -0.255 38.732 39.000 -0.022 0.000 1.066 56 F HN 0.073 nan 8.300 nan 0.000 0.566 57 T N -0.361 114.283 114.554 0.150 0.000 2.977 57 T HA -0.191 4.161 4.350 0.004 0.000 0.271 57 T C 1.724 176.455 174.700 0.052 0.000 1.105 57 T CA 2.127 64.283 62.100 0.093 0.000 1.116 57 T CB -0.236 68.676 68.868 0.073 0.000 0.878 57 T HN 0.204 nan 8.240 nan 0.000 0.509 58 D N 0.103 120.517 120.400 0.022 0.000 2.201 58 D HA 0.067 4.709 4.640 0.004 0.000 0.209 58 D C 2.146 178.441 176.300 -0.008 0.000 0.961 58 D CA 0.914 54.910 54.000 -0.006 0.000 0.861 58 D CB 0.024 40.802 40.800 -0.037 0.000 0.997 58 D HN 0.345 nan 8.370 nan 0.000 0.486 59 K N 0.530 120.920 120.400 -0.018 0.000 1.965 59 K HA -0.042 4.280 4.320 0.004 0.000 0.214 59 K C 1.048 177.673 176.600 0.043 0.000 1.046 59 K CA 1.089 57.372 56.287 -0.005 0.000 0.944 59 K CB -0.684 31.803 32.500 -0.021 0.000 0.726 59 K HN 0.142 nan 8.250 nan 0.000 0.441 60 V N 1.589 121.556 119.914 0.089 0.000 2.953 60 V HA -0.013 4.109 4.120 0.004 0.000 0.304 60 V C -2.437 173.684 176.094 0.045 0.000 1.138 60 V CA -1.475 60.870 62.300 0.074 0.000 1.266 60 V CB -0.449 31.423 31.823 0.082 0.000 0.923 60 V HN 0.125 nan 8.190 nan 0.000 0.505 61 P HA 0.335 nan 4.420 nan 0.000 0.265 61 P C 0.053 177.367 177.300 0.024 0.000 1.193 61 P CA 0.550 63.665 63.100 0.024 0.000 0.765 61 P CB 0.375 32.087 31.700 0.021 0.000 0.823 62 A N 3.484 126.316 122.820 0.019 0.000 2.520 62 A HA 0.404 4.726 4.320 0.004 0.000 0.235 62 A C 0.652 178.246 177.584 0.016 0.000 1.065 62 A CA 0.106 52.153 52.037 0.018 0.000 0.764 62 A CB -0.380 18.628 19.000 0.013 0.000 1.002 62 A HN 0.632 nan 8.150 nan 0.000 0.502 63 A N 2.715 125.544 122.820 0.015 0.000 2.498 63 A HA 0.386 4.708 4.320 0.004 0.000 0.239 63 A C 0.796 178.385 177.584 0.008 0.000 1.068 63 A CA -0.019 52.025 52.037 0.011 0.000 0.766 63 A CB -0.240 18.765 19.000 0.009 0.000 1.003 63 A HN 1.060 nan 8.150 nan 0.000 0.497 64 N N 1.325 120.029 118.700 0.006 0.000 2.379 64 N HA 0.019 4.761 4.740 0.004 0.000 0.260 64 N C 0.673 176.184 175.510 0.003 0.000 1.254 64 N CA 0.087 53.140 53.050 0.005 0.000 0.958 64 N CB 0.574 39.064 38.487 0.005 0.000 1.208 64 N HN 0.785 nan 8.380 nan 0.000 0.532 65 E N 0.062 120.263 120.200 0.002 0.000 2.051 65 E HA -0.211 4.141 4.350 0.004 0.000 0.192 65 E C 1.884 178.484 176.600 -0.001 0.000 0.991 65 E CA 0.760 57.161 56.400 0.001 0.000 0.799 65 E CB 0.045 29.745 29.700 0.001 0.000 0.748 65 E HN 0.577 nan 8.360 nan 0.000 0.449 66 R N 0.610 121.110 120.500 0.000 0.000 2.091 66 R HA -0.204 4.138 4.340 0.004 0.000 0.238 66 R C 2.338 178.636 176.300 -0.003 0.000 1.136 66 R CA 1.882 57.981 56.100 -0.001 0.000 0.959 66 R CB -0.185 30.116 30.300 0.002 0.000 0.856 66 R HN 0.279 nan 8.270 nan 0.000 0.437 67 E N 0.418 120.616 120.200 -0.003 0.000 2.047 67 E HA -0.186 4.166 4.350 0.004 0.000 0.191 67 E C 2.053 178.644 176.600 -0.015 0.000 0.987 67 E CA 1.360 57.755 56.400 -0.008 0.000 0.799 67 E CB -0.141 29.557 29.700 -0.003 0.000 0.752 67 E HN 0.376 nan 8.360 nan 0.000 0.449 68 I N 0.960 121.524 120.570 -0.010 0.000 2.194 68 I HA -0.261 3.911 4.170 0.004 0.000 0.246 68 I C 2.519 178.627 176.117 -0.017 0.000 1.093 68 I CA 1.445 62.737 61.300 -0.013 0.000 1.355 68 I CB -0.547 37.450 38.000 -0.006 0.000 1.046 68 I HN 0.304 nan 8.210 nan 0.000 0.413 69 G N 0.104 108.897 108.800 -0.012 0.000 2.408 69 G HA2 -0.263 3.699 3.960 0.004 0.000 0.217 69 G HA3 -0.263 3.699 3.960 0.004 0.000 0.217 69 G C 1.580 176.470 174.900 -0.016 0.000 1.150 69 G CA 0.522 45.615 45.100 -0.012 0.000 0.776 69 G HN 0.211 nan 8.290 nan 0.000 0.542 70 M N 0.314 119.903 119.600 -0.018 0.000 2.419 70 M HA 0.321 4.803 4.480 0.004 0.000 0.264 70 M C 2.112 178.388 176.300 -0.040 0.000 1.082 70 M CA 0.701 55.989 55.300 -0.020 0.000 1.119 70 M CB -0.355 32.237 32.600 -0.013 0.000 1.398 70 M HN 0.131 nan 8.290 nan 0.000 0.453 71 L N -0.340 120.850 121.223 -0.056 0.000 2.191 71 L HA -0.175 4.167 4.340 0.004 0.000 0.212 71 L C 1.999 178.807 176.870 -0.103 0.000 1.103 71 L CA 0.824 55.603 54.840 -0.103 0.000 0.769 71 L CB -0.704 41.295 42.059 -0.099 0.000 0.908 71 L HN 0.246 nan 8.230 nan 0.000 0.438 72 E N -0.462 119.704 120.200 -0.058 0.000 2.333 72 E HA -0.121 4.231 4.350 0.004 0.000 0.198 72 E C 2.019 178.599 176.600 -0.034 0.000 1.007 72 E CA 0.716 57.091 56.400 -0.041 0.000 0.845 72 E CB -0.028 29.659 29.700 -0.022 0.000 0.766 72 E HN 0.342 nan 8.360 nan 0.000 0.507 73 S N 0.471 116.151 115.700 -0.034 0.000 2.575 73 S HA 0.021 4.494 4.470 0.004 0.000 0.215 73 S C 0.940 175.532 174.600 -0.013 0.000 0.966 73 S CA -0.118 58.073 58.200 -0.014 0.000 0.911 73 S CB 0.063 63.262 63.200 -0.002 0.000 0.780 73 S HN 0.180 nan 8.310 nan 0.000 0.514 74 V N 1.973 121.853 119.914 -0.057 0.000 2.673 74 V HA 0.190 4.313 4.120 0.004 0.000 0.303 74 V C 1.430 177.530 176.094 0.010 0.000 1.046 74 V CA 0.399 62.667 62.300 -0.053 0.000 1.126 74 V CB 0.349 32.027 31.823 -0.241 0.000 0.934 74 V HN 0.416 nan 8.190 nan 0.000 0.487 75 T N 1.197 115.781 114.554 0.049 0.000 3.054 75 T HA 0.347 4.700 4.350 0.004 0.000 0.259 75 T C 0.897 175.627 174.700 0.050 0.000 1.092 75 T CA 0.534 62.665 62.100 0.052 0.000 1.121 75 T CB -0.051 68.857 68.868 0.066 0.000 0.912 75 T HN 1.460 nan 8.240 nan 0.000 0.489 76 A N 1.259 124.131 122.820 0.086 0.000 2.280 76 A HA 0.465 4.787 4.320 0.004 0.000 0.268 76 A C 0.228 177.921 177.584 0.181 0.000 1.111 76 A CA -0.666 51.436 52.037 0.108 0.000 0.814 76 A CB 0.099 19.155 19.000 0.094 0.000 1.093 76 A HN 0.556 nan 8.150 nan 0.000 0.498 77 E N -0.008 120.314 120.200 0.202 0.000 2.417 77 E HA 0.167 4.519 4.350 0.004 0.000 0.261 77 E C -0.864 175.935 176.600 0.332 0.000 1.000 77 E CA -0.078 56.438 56.400 0.194 0.000 0.919 77 E CB 0.252 30.020 29.700 0.113 0.000 0.955 77 E HN 0.517 nan 8.360 nan 0.000 0.455 78 L N 5.462 126.793 121.223 0.180 0.000 2.281 78 L HA 0.290 4.633 4.340 0.004 0.000 0.285 78 L C -0.416 176.548 176.870 0.157 0.000 1.074 78 L CA -0.107 54.819 54.840 0.144 0.000 0.817 78 L CB 0.304 42.373 42.059 0.017 0.000 1.168 78 L HN 0.566 nan 8.230 nan 0.000 0.434 79 K N 4.836 125.381 120.400 0.242 0.000 2.306 79 K HA 0.447 4.769 4.320 0.004 0.000 0.236 79 K C -1.987 174.684 176.600 0.120 0.000 1.013 79 K CA -1.695 54.677 56.287 0.141 0.000 0.857 79 K CB 1.384 33.936 32.500 0.087 0.000 1.214 79 K HN 0.238 nan 8.250 nan 0.000 0.449 80 P HA -0.181 nan 4.420 nan 0.000 0.217 80 P C 0.243 177.590 177.300 0.079 0.000 1.148 80 P CA 1.326 64.460 63.100 0.056 0.000 0.828 80 P CB 0.102 31.821 31.700 0.032 0.000 0.783 81 N N -2.087 116.682 118.700 0.116 0.000 2.251 81 N HA 0.050 4.793 4.740 0.004 0.000 0.217 81 N C -0.410 175.230 175.510 0.217 0.000 1.124 81 N CA 0.056 53.189 53.050 0.139 0.000 0.843 81 N CB -0.305 38.256 38.487 0.124 0.000 1.024 81 N HN -0.142 nan 8.380 nan 0.000 0.501 82 S N 1.474 117.323 115.700 0.248 0.000 2.481 82 S HA 0.313 4.786 4.470 0.004 0.000 0.276 82 S C 0.132 174.793 174.600 0.102 0.000 1.247 82 S CA -0.417 57.944 58.200 0.269 0.000 1.053 82 S CB 0.826 64.158 63.200 0.220 0.000 0.925 82 S HN 0.226 nan 8.310 nan 0.000 0.491 83 R N 1.829 122.392 120.500 0.105 0.000 2.867 83 R HA 0.482 4.825 4.340 0.004 0.000 0.268 83 R C -1.071 175.257 176.300 0.048 0.000 1.014 83 R CA -0.862 55.266 56.100 0.047 0.000 0.946 83 R CB 0.939 31.265 30.300 0.043 0.000 1.208 83 R HN 0.509 nan 8.270 nan 0.000 0.477 84 L N 1.889 123.122 121.223 0.018 0.000 2.255 84 L HA 0.158 4.500 4.340 0.004 0.000 0.289 84 L C 1.596 178.481 176.870 0.026 0.000 1.046 84 L CA -0.208 54.644 54.840 0.021 0.000 0.816 84 L CB 1.473 43.536 42.059 0.006 0.000 1.197 84 L HN 0.824 nan 8.230 nan 0.000 0.427 85 S N 0.293 116.013 115.700 0.032 0.000 2.423 85 S HA -0.236 4.236 4.470 0.004 0.000 0.238 85 S C 1.736 176.358 174.600 0.036 0.000 1.028 85 S CA 1.180 59.401 58.200 0.034 0.000 1.000 85 S CB -0.786 62.450 63.200 0.060 0.000 0.797 85 S HN 0.893 nan 8.310 nan 0.000 0.487 86 C N -0.182 119.138 119.300 0.033 0.000 2.522 86 C HA 0.281 4.743 4.460 0.004 0.000 0.271 86 C C 2.031 177.035 174.990 0.023 0.000 1.425 86 C CA -0.254 58.782 59.018 0.030 0.000 1.751 86 C CB -1.073 26.683 27.740 0.028 0.000 1.775 86 C HN 0.429 nan 8.230 nan 0.000 0.557 87 Q N 0.667 120.479 119.800 0.020 0.000 2.282 87 Q HA 0.429 4.771 4.340 0.004 0.000 0.206 87 Q C 0.339 176.349 176.000 0.017 0.000 0.878 87 Q CA 0.294 56.107 55.803 0.016 0.000 0.944 87 Q CB 0.481 29.227 28.738 0.013 0.000 1.100 87 Q HN 0.741 nan 8.270 nan 0.000 0.509 88 I N 2.422 123.002 120.570 0.016 0.000 2.306 88 I HA 0.201 4.373 4.170 0.004 0.000 0.288 88 I C -0.431 175.694 176.117 0.014 0.000 1.036 88 I CA -0.624 60.684 61.300 0.013 0.000 1.221 88 I CB 0.812 38.812 38.000 -0.000 0.000 1.385 88 I HN -0.180 nan 8.210 nan 0.000 0.472 89 I N 6.518 127.098 120.570 0.016 0.000 2.315 89 I HA 0.246 4.418 4.170 0.004 0.000 0.291 89 I C 0.327 176.454 176.117 0.016 0.000 1.006 89 I CA -0.803 60.507 61.300 0.017 0.000 1.265 89 I CB 1.067 39.077 38.000 0.017 0.000 1.387 89 I HN 0.563 nan 8.210 nan 0.000 0.475 90 M N 6.705 126.314 119.600 0.015 0.000 2.239 90 M HA 0.234 4.717 4.480 0.004 0.000 0.348 90 M C 0.256 176.566 176.300 0.018 0.000 1.239 90 M CA 0.611 55.919 55.300 0.013 0.000 1.114 90 M CB 0.266 32.873 32.600 0.012 0.000 1.641 90 M HN 0.853 nan 8.290 nan 0.000 0.453 91 T N 2.060 116.628 114.554 0.022 0.000 2.843 91 T HA 0.608 4.961 4.350 0.004 0.000 0.302 91 T C -2.544 172.173 174.700 0.029 0.000 1.232 91 T CA -1.445 60.669 62.100 0.024 0.000 1.009 91 T CB 1.404 70.288 68.868 0.026 0.000 1.254 91 T HN 0.410 nan 8.240 nan 0.000 0.504 92 P HA -0.043 nan 4.420 nan 0.000 0.217 92 P C 0.980 178.305 177.300 0.042 0.000 1.148 92 P CA 1.085 64.202 63.100 0.030 0.000 0.828 92 P CB 0.026 31.739 31.700 0.023 0.000 0.783 93 E N -0.961 119.265 120.200 0.043 0.000 2.333 93 E HA -0.079 4.273 4.350 0.004 0.000 0.198 93 E C 1.499 178.158 176.600 0.098 0.000 1.007 93 E CA 0.744 57.176 56.400 0.053 0.000 0.845 93 E CB -0.757 28.966 29.700 0.038 0.000 0.766 93 E HN 0.300 nan 8.360 nan 0.000 0.507 94 L N 0.606 121.892 121.223 0.106 0.000 2.607 94 L HA 0.089 4.432 4.340 0.004 0.000 0.228 94 L C 0.798 177.755 176.870 0.144 0.000 1.123 94 L CA -0.268 54.672 54.840 0.167 0.000 0.890 94 L CB -0.073 42.037 42.059 0.085 0.000 1.103 94 L HN 0.102 nan 8.230 nan 0.000 0.468 95 D N 1.393 121.858 120.400 0.108 0.000 2.586 95 D HA -0.037 4.605 4.640 0.004 0.000 0.234 95 D C 1.161 177.527 176.300 0.110 0.000 1.132 95 D CA 1.614 55.656 54.000 0.070 0.000 0.860 95 D CB 0.972 41.809 40.800 0.061 0.000 1.159 95 D HN 0.384 nan 8.370 nan 0.000 0.490 96 G N 3.719 112.517 108.800 -0.003 0.000 2.194 96 G HA2 -0.282 3.680 3.960 0.004 0.000 0.236 96 G HA3 -0.282 3.680 3.960 0.004 0.000 0.236 96 G C 0.772 175.462 174.900 -0.349 0.000 0.987 96 G CA 0.085 45.173 45.100 -0.020 0.000 0.635 96 G HN 0.676 nan 8.290 nan 0.000 0.520 97 I N 1.435 121.550 120.570 -0.759 0.000 2.880 97 I HA 0.337 4.509 4.170 0.004 0.000 0.296 97 I C 0.238 175.852 176.117 -0.839 0.000 1.220 97 I CA 0.138 60.489 61.300 -1.582 0.000 1.435 97 I CB 0.638 38.038 38.000 -1.000 0.000 1.339 97 I HN 0.005 nan 8.210 nan 0.000 0.583 98 V N 7.617 127.081 119.914 -0.749 0.000 2.656 98 V HA 0.529 4.652 4.120 0.004 0.000 0.307 98 V C -0.448 175.468 176.094 -0.297 0.000 1.051 98 V CA -0.525 61.541 62.300 -0.389 0.000 0.893 98 V CB 1.724 33.425 31.823 -0.204 0.000 0.999 98 V HN 0.620 nan 8.190 nan 0.000 0.426 99 V N 0.182 119.925 119.914 -0.285 0.000 2.841 99 V HA 0.780 4.902 4.120 0.004 0.000 0.310 99 V C -1.370 174.667 176.094 -0.094 0.000 1.090 99 V CA -0.744 61.446 62.300 -0.184 0.000 0.930 99 V CB 2.314 33.987 31.823 -0.251 0.000 1.014 99 V HN 0.713 nan 8.190 nan 0.000 0.425 100 D N 2.924 123.326 120.400 0.002 0.000 2.217 100 D HA 0.547 5.189 4.640 0.004 0.000 0.243 100 D C 0.109 176.418 176.300 0.015 0.000 1.054 100 D CA -0.108 53.926 54.000 0.058 0.000 0.838 100 D CB 1.964 42.843 40.800 0.133 0.000 1.162 100 D HN 0.952 nan 8.370 nan 0.000 0.472 101 V N 0.621 120.535 119.914 0.000 0.000 2.461 101 V HA 0.495 4.617 4.120 0.004 0.000 0.275 101 V C -2.414 173.603 176.094 -0.127 0.000 1.047 101 V CA -1.844 60.397 62.300 -0.098 0.000 0.955 101 V CB 0.734 32.538 31.823 -0.031 0.000 0.988 101 V HN 0.301 nan 8.190 nan 0.000 0.471 102 P HA 0.090 nan 4.420 nan 0.000 0.270 102 P C 0.166 177.327 177.300 -0.232 0.000 1.221 102 P CA 0.092 63.033 63.100 -0.265 0.000 0.788 102 P CB 0.481 31.857 31.700 -0.541 0.000 0.904 103 D N 0.315 120.526 120.400 -0.315 0.000 2.221 103 D HA -0.113 4.529 4.640 0.004 0.000 0.204 103 D C 0.883 177.038 176.300 -0.242 0.000 0.982 103 D CA 1.677 55.450 54.000 -0.378 0.000 0.857 103 D CB -0.026 40.471 40.800 -0.504 0.000 0.934 103 D HN 0.371 nan 8.370 nan 0.000 0.475 104 R N -0.861 119.464 120.500 -0.290 0.000 2.716 104 R HA 0.293 4.636 4.340 0.004 0.000 0.271 104 R C -0.398 175.660 176.300 -0.403 0.000 1.028 104 R CA -0.535 55.293 56.100 -0.452 0.000 0.883 104 R CB 0.747 30.777 30.300 -0.450 0.000 1.250 104 R HN -0.263 nan 8.270 nan 0.000 0.465 105 Q N -0.155 119.298 119.800 -0.578 0.000 2.245 105 Q HA 0.200 4.542 4.340 0.004 0.000 0.236 105 Q C -0.390 175.604 176.000 -0.009 0.000 0.842 105 Q CA 0.587 56.255 55.803 -0.224 0.000 0.945 105 Q CB 0.806 29.471 28.738 -0.122 0.000 1.122 105 Q HN 0.665 nan 8.270 nan 0.000 0.506 106 W N 0.000 121.317 121.300 0.028 0.000 2.388 106 W HA 0.000 4.660 4.660 0.000 0.000 0.303 106 W CA 0.000 57.358 57.345 0.022 0.000 1.226 106 W CB 0.000 29.470 29.460 0.017 0.000 1.126 106 W HN 0.000 nan 8.180 nan 0.000 0.535