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 1oqr_1_C DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LESVTAELKP NSRLCCQIIM 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 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 K N 1.852 122.243 120.400 -0.016 0.000 2.368 2 K HA 0.528 4.848 4.320 -0.000 0.000 0.282 2 K C -1.168 175.382 176.600 -0.083 0.000 1.035 2 K CA -0.043 56.225 56.287 -0.032 0.000 0.973 2 K CB 0.345 32.830 32.500 -0.025 0.000 0.957 2 K HN 0.411 nan 8.250 nan 0.000 0.474 3 V N 4.754 124.614 119.914 -0.090 0.000 2.686 3 V HA 0.284 4.404 4.120 -0.000 0.000 0.306 3 V C -0.957 175.029 176.094 -0.180 0.000 1.065 3 V CA -0.989 61.190 62.300 -0.203 0.000 0.894 3 V CB 2.048 33.746 31.823 -0.209 0.000 1.004 3 V HN 0.543 nan 8.190 nan 0.000 0.424 4 V N 5.059 124.806 119.914 -0.279 0.000 2.409 4 V HA 0.501 4.620 4.120 -0.000 0.000 0.291 4 V C -1.237 174.719 176.094 -0.231 0.000 1.020 4 V CA -0.732 61.478 62.300 -0.150 0.000 0.848 4 V CB 1.603 33.360 31.823 -0.110 0.000 0.990 4 V HN 0.756 nan 8.190 nan 0.000 0.430 5 Y N 3.350 123.607 120.300 -0.071 0.000 2.342 5 Y HA 0.550 5.100 4.550 -0.000 0.000 0.338 5 Y C 0.147 176.021 175.900 -0.044 0.000 0.965 5 Y CA -0.862 57.200 58.100 -0.063 0.000 1.159 5 Y CB 1.708 40.128 38.460 -0.066 0.000 1.157 5 Y HN 0.373 nan 8.280 nan 0.000 0.486 6 V N 4.121 124.087 119.914 0.086 0.000 2.383 6 V HA 0.280 4.400 4.120 -0.000 0.000 0.275 6 V C 0.268 176.407 176.094 0.075 0.000 1.036 6 V CA -0.901 61.435 62.300 0.060 0.000 0.889 6 V CB 0.923 32.766 31.823 0.032 0.000 0.985 6 V HN 0.917 nan 8.190 nan 0.000 0.459 7 S N 3.591 119.330 115.700 0.065 0.000 2.606 7 S HA 0.041 4.511 4.470 -0.000 0.000 0.257 7 S C 1.252 175.915 174.600 0.105 0.000 1.327 7 S CA 0.038 58.285 58.200 0.078 0.000 0.984 7 S CB 0.210 63.446 63.200 0.060 0.000 0.941 7 S HN 0.856 nan 8.310 nan 0.000 0.576 8 H N 0.682 119.769 119.070 0.028 0.000 2.521 8 H HA -0.101 4.455 4.556 -0.000 0.000 0.286 8 H C 0.900 176.245 175.328 0.029 0.000 1.034 8 H CA 1.740 57.809 56.048 0.035 0.000 1.278 8 H CB -0.126 29.657 29.762 0.035 0.000 1.386 8 H HN 0.865 nan 8.280 nan 0.000 0.567 9 D N -1.385 119.000 120.400 -0.025 0.000 2.340 9 D HA 0.091 4.731 4.640 -0.000 0.000 0.217 9 D C 1.476 177.746 176.300 -0.051 0.000 1.081 9 D CA 0.683 54.637 54.000 -0.076 0.000 0.842 9 D CB -0.069 40.725 40.800 -0.011 0.000 0.934 9 D HN 0.477 nan 8.370 nan 0.000 0.511 10 G N -0.278 108.504 108.800 -0.030 0.000 2.175 10 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.244 10 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.244 10 G C 0.363 175.264 174.900 0.001 0.000 0.982 10 G CA 0.227 45.318 45.100 -0.016 0.000 0.641 10 G HN 0.429 nan 8.290 nan 0.000 0.527 11 T N 2.082 116.641 114.554 0.008 0.000 2.834 11 T HA 0.455 4.805 4.350 -0.000 0.000 0.298 11 T C 0.723 175.435 174.700 0.020 0.000 0.966 11 T CA 0.094 62.201 62.100 0.011 0.000 1.141 11 T CB 0.645 69.520 68.868 0.012 0.000 0.905 11 T HN 0.420 nan 8.240 nan 0.000 0.535 12 R N 2.913 123.422 120.500 0.016 0.000 2.265 12 R HA 0.489 4.829 4.340 -0.000 0.000 0.319 12 R C -0.380 175.937 176.300 0.028 0.000 1.006 12 R CA -0.834 55.281 56.100 0.024 0.000 0.880 12 R CB 0.860 31.167 30.300 0.012 0.000 1.077 12 R HN 0.323 nan 8.270 nan 0.000 0.454 13 R N 1.648 122.183 120.500 0.057 0.000 2.320 13 R HA 0.154 4.494 4.340 -0.000 0.000 0.319 13 R C -0.706 175.658 176.300 0.107 0.000 0.969 13 R CA -0.393 55.738 56.100 0.052 0.000 0.857 13 R CB 1.168 31.477 30.300 0.016 0.000 1.160 13 R HN 0.550 nan 8.270 nan 0.000 0.491 14 E N 3.983 124.217 120.200 0.058 0.000 2.197 14 E HA 0.418 4.768 4.350 -0.000 0.000 0.281 14 E C -0.855 175.779 176.600 0.056 0.000 0.995 14 E CA -0.448 55.986 56.400 0.056 0.000 0.808 14 E CB 0.822 30.533 29.700 0.019 0.000 1.093 14 E HN 0.378 nan 8.360 nan 0.000 0.394 15 L N 2.707 123.979 121.223 0.082 0.000 2.350 15 L HA 0.402 4.742 4.340 -0.000 0.000 0.260 15 L C -0.742 176.152 176.870 0.040 0.000 1.015 15 L CA -1.131 53.748 54.840 0.064 0.000 0.821 15 L CB 2.040 44.165 42.059 0.111 0.000 1.370 15 L HN 0.508 nan 8.230 nan 0.000 0.416 16 D N 1.471 121.886 120.400 0.025 0.000 2.427 16 D HA 0.401 5.041 4.640 -0.000 0.000 0.226 16 D C -1.122 175.189 176.300 0.018 0.000 1.076 16 D CA -0.210 53.798 54.000 0.014 0.000 0.849 16 D CB 1.600 42.405 40.800 0.008 0.000 1.052 16 D HN 0.077 nan 8.370 nan 0.000 0.515 17 V N 3.168 123.094 119.914 0.019 0.000 2.394 17 V HA 0.647 4.767 4.120 -0.000 0.000 0.282 17 V C 0.883 176.985 176.094 0.013 0.000 1.031 17 V CA -1.088 61.225 62.300 0.022 0.000 0.881 17 V CB 1.036 32.880 31.823 0.034 0.000 0.982 17 V HN 0.725 nan 8.190 nan 0.000 0.451 18 A N 3.812 126.640 122.820 0.012 0.000 2.425 18 A HA 0.316 4.635 4.320 -0.000 0.000 0.242 18 A C 0.196 177.786 177.584 0.010 0.000 1.077 18 A CA -0.450 51.593 52.037 0.010 0.000 0.781 18 A CB 0.015 19.020 19.000 0.009 0.000 1.020 18 A HN 0.834 nan 8.150 nan 0.000 0.494 19 D N 0.256 120.661 120.400 0.009 0.000 2.443 19 D HA 0.359 4.999 4.640 -0.000 0.000 0.239 19 D C 1.302 177.607 176.300 0.009 0.000 1.136 19 D CA 1.844 55.849 54.000 0.009 0.000 0.879 19 D CB 0.677 41.482 40.800 0.008 0.000 1.195 19 D HN 1.127 nan 8.370 nan 0.000 0.443 20 G N 0.673 109.478 108.800 0.009 0.000 2.199 20 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 20 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 20 G C 0.243 175.149 174.900 0.011 0.000 0.982 20 G CA 0.165 45.271 45.100 0.009 0.000 0.632 20 G HN 0.507 nan 8.290 nan 0.000 0.529 21 V N 2.353 122.275 119.914 0.013 0.000 2.439 21 V HA 0.635 4.755 4.120 -0.000 0.000 0.282 21 V C 1.091 177.197 176.094 0.021 0.000 1.039 21 V CA -0.028 62.282 62.300 0.016 0.000 0.913 21 V CB 1.502 33.336 31.823 0.018 0.000 0.983 21 V HN 0.950 nan 8.190 nan 0.000 0.460 22 S N 4.662 120.375 115.700 0.022 0.000 2.603 22 S HA 0.300 4.770 4.470 -0.000 0.000 0.268 22 S C 0.790 175.419 174.600 0.048 0.000 1.317 22 S CA -0.521 57.695 58.200 0.026 0.000 1.012 22 S CB 0.910 64.123 63.200 0.021 0.000 0.926 22 S HN 0.402 nan 8.310 nan 0.000 0.539 23 L N 1.473 122.731 121.223 0.059 0.000 2.275 23 L HA 0.013 4.353 4.340 -0.000 0.000 0.215 23 L C 2.428 179.397 176.870 0.164 0.000 1.119 23 L CA 1.374 56.295 54.840 0.136 0.000 0.790 23 L CB -1.048 41.057 42.059 0.076 0.000 0.919 23 L HN 0.823 nan 8.230 nan 0.000 0.443 24 M N -1.084 118.563 119.600 0.078 0.000 2.123 24 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 24 M C 2.125 178.433 176.300 0.014 0.000 1.069 24 M CA 1.602 56.926 55.300 0.040 0.000 1.133 24 M CB -0.335 32.276 32.600 0.018 0.000 1.356 24 M HN 0.315 nan 8.290 nan 0.000 0.415 25 Q N -0.112 119.701 119.800 0.020 0.000 2.061 25 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 25 Q C 2.089 178.086 176.000 -0.006 0.000 0.984 25 Q CA 2.053 57.862 55.803 0.010 0.000 0.846 25 Q CB -0.293 28.454 28.738 0.015 0.000 0.902 25 Q HN 0.687 nan 8.270 nan 0.000 0.421 26 A N 0.951 123.779 122.820 0.013 0.000 1.902 26 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 26 A C 2.259 179.770 177.584 -0.122 0.000 1.181 26 A CA 1.644 53.679 52.037 -0.004 0.000 0.623 26 A CB -0.839 18.213 19.000 0.087 0.000 0.818 26 A HN 0.419 nan 8.150 nan 0.000 0.443 27 A N -0.023 122.675 122.820 -0.203 0.000 1.845 27 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 27 A C 2.378 179.769 177.584 -0.323 0.000 1.195 27 A CA 2.596 54.351 52.037 -0.470 0.000 0.616 27 A CB -1.400 17.307 19.000 -0.488 0.000 0.832 27 A HN 1.215 nan 8.150 nan 0.000 0.443 28 V N -0.881 118.937 119.914 -0.160 0.000 2.515 28 V HA -0.150 3.970 4.120 -0.000 0.000 0.250 28 V C 2.299 178.357 176.094 -0.059 0.000 1.058 28 V CA 2.496 64.758 62.300 -0.063 0.000 1.064 28 V CB -1.286 30.587 31.823 0.084 0.000 0.675 28 V HN 0.733 nan 8.190 nan 0.000 0.461 29 S N 0.019 115.679 115.700 -0.065 0.000 2.515 29 S HA -0.008 4.462 4.470 -0.000 0.000 0.231 29 S C 1.410 175.954 174.600 -0.094 0.000 0.987 29 S CA 1.086 59.262 58.200 -0.041 0.000 0.936 29 S CB -0.738 62.447 63.200 -0.025 0.000 0.766 29 S HN 0.722 nan 8.310 nan 0.000 0.528 30 N N 0.819 119.406 118.700 -0.188 0.000 2.275 30 N HA 0.237 4.977 4.740 -0.000 0.000 0.236 30 N C 0.864 176.166 175.510 -0.346 0.000 1.154 30 N CA 0.551 53.472 53.050 -0.214 0.000 0.866 30 N CB 0.917 39.291 38.487 -0.189 0.000 1.093 30 N HN 0.608 nan 8.380 nan 0.000 0.515 31 G N 1.399 109.850 108.800 -0.582 0.000 2.155 31 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 31 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 31 G C 0.259 174.537 174.900 -1.037 0.000 0.983 31 G CA -0.202 44.246 45.100 -1.086 0.000 0.676 31 G HN 0.414 nan 8.290 nan 0.000 0.528 32 I N 1.404 121.535 120.570 -0.731 0.000 2.212 32 I HA 0.187 4.357 4.170 -0.000 0.000 0.285 32 I C 1.206 177.118 176.117 -0.342 0.000 1.116 32 I CA -0.396 60.621 61.300 -0.471 0.000 1.644 32 I CB -0.365 37.325 38.000 -0.517 0.000 1.485 32 I HN 0.258 nan 8.210 nan 0.000 0.728 33 Y N 1.457 121.710 120.300 -0.078 0.000 2.619 33 Y HA -0.137 4.413 4.550 -0.000 0.000 0.308 33 Y C 1.872 177.751 175.900 -0.036 0.000 1.192 33 Y CA -0.345 57.727 58.100 -0.047 0.000 1.319 33 Y CB -0.239 38.209 38.460 -0.019 0.000 1.030 33 Y HN 0.576 nan 8.280 nan 0.000 0.517 34 D N 0.193 120.628 120.400 0.059 0.000 2.363 34 D HA -0.021 4.619 4.640 -0.000 0.000 0.226 34 D C 0.274 176.570 176.300 -0.006 0.000 1.020 34 D CA 0.546 54.566 54.000 0.033 0.000 0.892 34 D CB 0.101 40.912 40.800 0.019 0.000 0.900 34 D HN 0.332 nan 8.370 nan 0.000 0.531 35 I N 0.950 121.515 120.570 -0.009 0.000 2.389 35 I HA 0.056 4.226 4.170 -0.000 0.000 0.288 35 I C 0.940 177.058 176.117 0.001 0.000 0.999 35 I CA -0.724 60.556 61.300 -0.035 0.000 1.129 35 I CB 2.588 40.558 38.000 -0.051 0.000 1.288 35 I HN -0.307 nan 8.210 nan 0.000 0.444 36 V N 4.301 124.181 119.914 -0.057 0.000 2.403 36 V HA 0.129 4.249 4.120 -0.000 0.000 0.239 36 V C 1.487 177.565 176.094 -0.027 0.000 1.041 36 V CA 1.014 63.291 62.300 -0.038 0.000 1.051 36 V CB -0.585 31.131 31.823 -0.177 0.000 0.704 36 V HN 1.096 nan 8.190 nan 0.000 0.472 37 G N 1.168 109.917 108.800 -0.086 0.000 2.272 37 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.280 37 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.280 37 G C 0.424 175.309 174.900 -0.025 0.000 1.067 37 G CA 0.859 45.929 45.100 -0.050 0.000 0.902 37 G HN 0.520 nan 8.290 nan 0.000 0.500 38 D N -0.609 119.760 120.400 -0.052 0.000 2.133 38 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 38 D C 2.701 179.033 176.300 0.054 0.000 0.997 38 D CA 2.313 56.344 54.000 0.052 0.000 0.840 38 D CB -0.413 40.460 40.800 0.122 0.000 0.947 38 D HN 0.926 nan 8.370 nan 0.000 0.452 39 C N -1.495 117.812 119.300 0.012 0.000 2.491 39 C HA 0.511 4.971 4.460 -0.000 0.000 0.277 39 C C 2.041 177.041 174.990 0.016 0.000 1.455 39 C CA 0.476 59.506 59.018 0.021 0.000 1.758 39 C CB -0.780 26.962 27.740 0.004 0.000 1.745 39 C HN 0.501 nan 8.230 nan 0.000 0.558 40 G N -0.233 108.574 108.800 0.012 0.000 2.176 40 G HA2 0.275 4.235 3.960 -0.000 0.000 0.232 40 G HA3 0.275 4.235 3.960 -0.000 0.000 0.232 40 G C 1.038 175.942 174.900 0.007 0.000 0.986 40 G CA 0.555 45.663 45.100 0.013 0.000 0.643 40 G HN 2.173 nan 8.290 nan 0.000 0.522 41 G N -1.104 107.695 108.800 -0.001 0.000 2.135 41 G HA2 0.158 4.118 3.960 -0.000 0.000 0.183 41 G HA3 0.158 4.118 3.960 -0.000 0.000 0.183 41 G C 0.710 175.608 174.900 -0.002 0.000 1.004 41 G CA 1.191 46.290 45.100 -0.003 0.000 0.677 41 G HN 2.208 nan 8.290 nan 0.000 0.512 42 S N -0.816 114.881 115.700 -0.004 0.000 2.588 42 S HA 0.632 5.102 4.470 -0.000 0.000 0.245 42 S C 1.341 175.936 174.600 -0.007 0.000 1.021 42 S CA 0.983 59.181 58.200 -0.003 0.000 1.006 42 S CB 0.734 63.935 63.200 0.001 0.000 0.830 42 S HN 2.235 nan 8.310 nan 0.000 0.468 43 A N 0.286 123.097 122.820 -0.014 0.000 2.640 43 A HA -0.160 4.160 4.320 -0.000 0.000 0.300 43 A C 1.077 178.649 177.584 -0.021 0.000 1.499 43 A CA 0.899 52.924 52.037 -0.021 0.000 0.759 43 A CB -2.392 16.598 19.000 -0.016 0.000 1.048 43 A HN 0.763 nan 8.150 nan 0.000 0.450 44 S N -2.351 113.337 115.700 -0.020 0.000 2.666 44 S HA 0.195 4.665 4.470 -0.000 0.000 0.239 44 S C 1.254 175.844 174.600 -0.017 0.000 1.031 44 S CA 0.532 58.724 58.200 -0.012 0.000 1.015 44 S CB 0.278 63.478 63.200 0.000 0.000 0.981 44 S HN 1.739 nan 8.310 nan 0.000 0.547 45 C N -0.742 118.532 119.300 -0.044 0.000 3.836 45 C HA 0.781 5.241 4.460 -0.000 0.000 0.470 45 C C 1.516 176.426 174.990 -0.134 0.000 1.496 45 C CA 0.290 59.264 59.018 -0.072 0.000 2.135 45 C CB -0.299 27.389 27.740 -0.087 0.000 3.162 45 C HN 0.668 nan 8.230 nan 0.000 0.666 46 A N 1.545 124.286 122.820 -0.131 0.000 2.979 46 A HA -0.222 4.098 4.320 -0.000 0.000 0.260 46 A C 1.225 178.681 177.584 -0.212 0.000 1.282 46 A CA 1.843 53.785 52.037 -0.158 0.000 0.971 46 A CB -2.865 16.046 19.000 -0.150 0.000 1.124 46 A HN 1.761 nan 8.150 nan 0.000 0.826 47 T N -3.403 110.977 114.554 -0.289 0.000 3.206 47 T HA 0.316 4.666 4.350 -0.000 0.000 0.253 47 T C 0.968 175.523 174.700 -0.240 0.000 1.042 47 T CA 0.834 62.691 62.100 -0.405 0.000 0.931 47 T CB -0.999 67.405 68.868 -0.772 0.000 1.029 47 T HN 1.710 nan 8.240 nan 0.000 0.564 48 C N 0.007 119.227 119.300 -0.134 0.000 2.849 48 C HA 0.441 4.901 4.460 -0.000 0.000 0.271 48 C C 0.730 175.708 174.990 -0.021 0.000 1.519 48 C CA -1.466 57.510 59.018 -0.071 0.000 1.783 48 C CB -2.378 25.333 27.740 -0.048 0.000 2.869 48 C HN 0.695 nan 8.230 nan 0.000 0.527 49 H N 1.684 120.652 119.070 -0.169 0.000 2.964 49 H HA 0.416 4.972 4.556 -0.000 0.000 0.328 49 H C -0.116 175.059 175.328 -0.255 0.000 1.030 49 H CA 1.157 57.084 56.048 -0.201 0.000 1.445 49 H CB 0.910 30.535 29.762 -0.227 0.000 1.449 49 H HN 0.606 nan 8.280 nan 0.000 0.581 50 V N 2.939 122.707 119.914 -0.243 0.000 3.188 50 V HA 0.347 4.467 4.120 -0.000 0.000 0.305 50 V C -1.670 174.182 176.094 -0.404 0.000 1.232 50 V CA -1.145 60.907 62.300 -0.413 0.000 1.043 50 V CB 1.689 33.430 31.823 -0.136 0.000 1.068 50 V HN 0.684 nan 8.190 nan 0.000 0.439 51 Y N 0.888 121.123 120.300 -0.109 0.000 2.417 51 Y HA 0.649 5.199 4.550 -0.000 0.000 0.336 51 Y C 0.304 176.186 175.900 -0.030 0.000 0.961 51 Y CA -1.049 57.023 58.100 -0.047 0.000 1.215 51 Y CB 1.875 40.303 38.460 -0.054 0.000 1.120 51 Y HN 0.541 nan 8.280 nan 0.000 0.499 52 V N 4.283 124.276 119.914 0.132 0.000 2.572 52 V HA -0.080 4.040 4.120 -0.000 0.000 0.291 52 V C 0.619 176.773 176.094 0.100 0.000 1.039 52 V CA -0.632 61.709 62.300 0.069 0.000 1.055 52 V CB 0.553 32.416 31.823 0.068 0.000 0.969 52 V HN 0.785 nan 8.190 nan 0.000 0.482 53 N N 3.490 122.239 118.700 0.082 0.000 2.353 53 N HA -0.066 4.674 4.740 -0.000 0.000 0.248 53 N C 0.961 176.583 175.510 0.186 0.000 1.240 53 N CA -0.074 53.059 53.050 0.139 0.000 0.862 53 N CB 0.859 39.456 38.487 0.183 0.000 1.086 53 N HN 0.685 nan 8.380 nan 0.000 0.453 54 E N 2.546 122.819 120.200 0.121 0.000 2.267 54 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 54 E C 1.299 177.932 176.600 0.055 0.000 0.998 54 E CA 1.393 57.839 56.400 0.077 0.000 0.830 54 E CB -0.049 29.674 29.700 0.039 0.000 0.751 54 E HN 0.658 nan 8.360 nan 0.000 0.491 55 A N -0.818 122.043 122.820 0.068 0.000 2.238 55 A HA 0.096 4.415 4.320 -0.000 0.000 0.208 55 A C 0.959 178.324 177.584 -0.365 0.000 1.177 55 A CA 0.352 52.308 52.037 -0.134 0.000 0.804 55 A CB -0.100 18.785 19.000 -0.192 0.000 0.823 55 A HN 0.212 nan 8.150 nan 0.000 0.482 56 F N -1.251 118.692 119.950 -0.010 0.000 2.784 56 F HA 0.048 4.575 4.527 -0.000 0.000 0.323 56 F C 2.403 178.199 175.800 -0.008 0.000 1.085 56 F CA 0.797 58.789 58.000 -0.013 0.000 1.196 56 F CB -0.200 38.787 39.000 -0.023 0.000 1.053 56 F HN 0.220 nan 8.300 nan 0.000 0.578 57 T N -1.574 113.067 114.554 0.145 0.000 2.720 57 T HA -0.250 4.099 4.350 -0.000 0.000 0.268 57 T C 1.471 176.205 174.700 0.057 0.000 1.037 57 T CA 1.852 64.007 62.100 0.093 0.000 1.144 57 T CB -0.579 68.331 68.868 0.070 0.000 0.864 57 T HN 0.317 nan 8.240 nan 0.000 0.444 58 D N 1.092 121.508 120.400 0.027 0.000 2.363 58 D HA 0.003 4.643 4.640 -0.000 0.000 0.226 58 D C 1.589 177.895 176.300 0.011 0.000 1.020 58 D CA 0.400 54.406 54.000 0.010 0.000 0.892 58 D CB -0.272 40.521 40.800 -0.011 0.000 0.900 58 D HN 0.460 nan 8.370 nan 0.000 0.531 59 K N -0.194 120.224 120.400 0.030 0.000 2.352 59 K HA 0.160 4.480 4.320 -0.000 0.000 0.194 59 K C 0.118 176.750 176.600 0.054 0.000 1.038 59 K CA 0.011 56.322 56.287 0.039 0.000 1.023 59 K CB 1.252 33.789 32.500 0.062 0.000 0.840 59 K HN 0.006 nan 8.250 nan 0.000 0.519 60 V N 3.552 123.503 119.914 0.061 0.000 2.465 60 V HA 0.171 4.291 4.120 -0.000 0.000 0.279 60 V C -2.286 173.828 176.094 0.033 0.000 1.045 60 V CA -2.064 60.266 62.300 0.049 0.000 0.938 60 V CB 0.854 32.708 31.823 0.052 0.000 0.986 60 V HN 0.032 nan 8.190 nan 0.000 0.467 61 P HA 0.185 nan 4.420 nan 0.000 0.264 61 P C -0.056 177.255 177.300 0.018 0.000 1.193 61 P CA 0.180 63.291 63.100 0.018 0.000 0.763 61 P CB 0.407 32.116 31.700 0.015 0.000 0.810 62 A N 3.459 126.288 122.820 0.016 0.000 2.492 62 A HA 0.414 4.734 4.320 -0.000 0.000 0.236 62 A C 0.634 178.226 177.584 0.013 0.000 1.078 62 A CA 0.131 52.177 52.037 0.016 0.000 0.773 62 A CB -0.331 18.677 19.000 0.013 0.000 1.023 62 A HN 0.632 nan 8.150 nan 0.000 0.504 63 A N 1.872 124.699 122.820 0.012 0.000 2.498 63 A HA 0.429 4.749 4.320 -0.000 0.000 0.239 63 A C 0.618 178.205 177.584 0.004 0.000 1.068 63 A CA 0.106 52.147 52.037 0.008 0.000 0.766 63 A CB -0.433 18.570 19.000 0.006 0.000 1.003 63 A HN 1.144 nan 8.150 nan 0.000 0.497 64 N N 0.609 119.310 118.700 0.002 0.000 2.405 64 N HA 0.135 4.875 4.740 -0.000 0.000 0.269 64 N C 0.684 176.193 175.510 -0.002 0.000 1.249 64 N CA 0.110 53.160 53.050 0.001 0.000 0.974 64 N CB 0.251 38.739 38.487 0.001 0.000 1.204 64 N HN 0.728 nan 8.380 nan 0.000 0.565 65 E N -0.424 119.775 120.200 -0.002 0.000 2.085 65 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 65 E C 1.586 178.182 176.600 -0.006 0.000 0.994 65 E CA 1.169 57.568 56.400 -0.003 0.000 0.801 65 E CB 0.069 29.768 29.700 -0.002 0.000 0.743 65 E HN 0.492 nan 8.360 nan 0.000 0.453 66 R N 0.158 120.654 120.500 -0.006 0.000 2.066 66 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 66 R C 2.494 178.785 176.300 -0.015 0.000 1.131 66 R CA 1.547 57.642 56.100 -0.009 0.000 0.955 66 R CB -0.242 30.054 30.300 -0.007 0.000 0.851 66 R HN 0.290 nan 8.270 nan 0.000 0.432 67 E N 0.643 120.835 120.200 -0.014 0.000 2.077 67 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 67 E C 1.937 178.522 176.600 -0.025 0.000 0.989 67 E CA 0.922 57.309 56.400 -0.021 0.000 0.800 67 E CB 0.143 29.835 29.700 -0.014 0.000 0.746 67 E HN 0.143 nan 8.360 nan 0.000 0.452 68 I N 1.051 121.611 120.570 -0.016 0.000 2.208 68 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 68 I C 2.534 178.638 176.117 -0.021 0.000 1.097 68 I CA 1.628 62.919 61.300 -0.016 0.000 1.363 68 I CB -1.673 36.323 38.000 -0.008 0.000 1.051 68 I HN 0.255 nan 8.210 nan 0.000 0.413 69 G N 0.410 109.199 108.800 -0.019 0.000 2.421 69 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 69 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 69 G C 1.604 176.487 174.900 -0.029 0.000 1.171 69 G CA 0.398 45.486 45.100 -0.019 0.000 0.775 69 G HN 0.149 nan 8.290 nan 0.000 0.543 70 M N 0.249 119.827 119.600 -0.036 0.000 2.229 70 M HA 0.169 4.649 4.480 -0.000 0.000 0.264 70 M C 2.576 178.828 176.300 -0.080 0.000 1.063 70 M CA 0.675 55.944 55.300 -0.051 0.000 1.114 70 M CB -1.015 31.554 32.600 -0.052 0.000 1.387 70 M HN 0.175 nan 8.290 nan 0.000 0.420 71 L N -0.348 120.822 121.223 -0.088 0.000 2.261 71 L HA -0.201 4.139 4.340 -0.000 0.000 0.216 71 L C 2.115 178.914 176.870 -0.118 0.000 1.114 71 L CA 0.843 55.602 54.840 -0.135 0.000 0.777 71 L CB -0.517 41.480 42.059 -0.103 0.000 0.910 71 L HN 0.277 nan 8.230 nan 0.000 0.440 72 E N -0.450 119.708 120.200 -0.070 0.000 2.338 72 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 72 E C 1.675 178.246 176.600 -0.048 0.000 1.007 72 E CA 0.643 57.015 56.400 -0.047 0.000 0.849 72 E CB 0.197 29.881 29.700 -0.027 0.000 0.774 72 E HN 0.211 nan 8.360 nan 0.000 0.506 73 S N -0.194 115.467 115.700 -0.065 0.000 2.557 73 S HA 0.088 4.558 4.470 -0.000 0.000 0.223 73 S C 0.015 174.570 174.600 -0.075 0.000 0.969 73 S CA -0.022 58.148 58.200 -0.051 0.000 0.927 73 S CB 0.349 63.528 63.200 -0.035 0.000 0.806 73 S HN 0.254 nan 8.310 nan 0.000 0.489 74 V N 1.841 121.672 119.914 -0.138 0.000 2.763 74 V HA 0.178 4.298 4.120 -0.000 0.000 0.306 74 V C 1.472 177.541 176.094 -0.043 0.000 1.059 74 V CA 0.413 62.609 62.300 -0.173 0.000 1.138 74 V CB 0.201 31.744 31.823 -0.468 0.000 0.940 74 V HN 0.446 nan 8.190 nan 0.000 0.489 75 T N 1.243 115.801 114.554 0.007 0.000 2.978 75 T HA 0.314 4.664 4.350 -0.000 0.000 0.262 75 T C 0.916 175.663 174.700 0.078 0.000 1.063 75 T CA 0.585 62.714 62.100 0.047 0.000 1.140 75 T CB -0.088 68.816 68.868 0.060 0.000 0.886 75 T HN 1.460 nan 8.240 nan 0.000 0.470 76 A N 1.197 124.094 122.820 0.129 0.000 2.272 76 A HA 0.464 4.784 4.320 -0.000 0.000 0.275 76 A C 0.219 177.943 177.584 0.234 0.000 1.096 76 A CA -0.678 51.459 52.037 0.167 0.000 0.822 76 A CB 0.148 19.244 19.000 0.159 0.000 1.088 76 A HN 0.524 nan 8.150 nan 0.000 0.495 77 E N -0.260 120.086 120.200 0.244 0.000 2.465 77 E HA 0.122 4.472 4.350 -0.000 0.000 0.260 77 E C -0.793 176.012 176.600 0.341 0.000 0.980 77 E CA -0.239 56.294 56.400 0.222 0.000 0.927 77 E CB 0.266 30.055 29.700 0.149 0.000 0.934 77 E HN 0.473 nan 8.360 nan 0.000 0.459 78 L N 5.248 126.599 121.223 0.213 0.000 2.360 78 L HA 0.231 4.570 4.340 -0.000 0.000 0.276 78 L C -0.709 176.274 176.870 0.189 0.000 1.121 78 L CA 0.532 55.498 54.840 0.210 0.000 0.845 78 L CB 0.501 42.606 42.059 0.077 0.000 1.143 78 L HN 0.437 nan 8.230 nan 0.000 0.452 79 K N 5.105 125.659 120.400 0.257 0.000 2.350 79 K HA 0.481 4.800 4.320 -0.000 0.000 0.241 79 K C -2.020 174.653 176.600 0.122 0.000 0.994 79 K CA -1.624 54.732 56.287 0.116 0.000 0.839 79 K CB 1.473 33.952 32.500 -0.036 0.000 1.244 79 K HN 0.254 nan 8.250 nan 0.000 0.443 80 P HA -0.172 nan 4.420 nan 0.000 0.219 80 P C 0.233 177.583 177.300 0.084 0.000 1.146 80 P CA 1.271 64.406 63.100 0.059 0.000 0.808 80 P CB 0.109 31.828 31.700 0.032 0.000 0.779 81 N N -2.161 116.606 118.700 0.113 0.000 2.235 81 N HA 0.048 4.788 4.740 -0.000 0.000 0.209 81 N C -0.226 175.421 175.510 0.229 0.000 1.122 81 N CA 0.044 53.178 53.050 0.141 0.000 0.845 81 N CB -0.426 38.131 38.487 0.117 0.000 1.004 81 N HN -0.143 nan 8.380 nan 0.000 0.499 82 S N 1.322 117.199 115.700 0.295 0.000 2.549 82 S HA 0.308 4.778 4.470 -0.000 0.000 0.283 82 S C 0.145 174.856 174.600 0.185 0.000 1.320 82 S CA -0.221 58.197 58.200 0.364 0.000 1.058 82 S CB 0.759 64.218 63.200 0.431 0.000 0.882 82 S HN 0.242 nan 8.310 nan 0.000 0.498 83 R N 1.401 122.003 120.500 0.169 0.000 2.739 83 R HA 0.407 4.747 4.340 -0.000 0.000 0.271 83 R C -1.414 174.930 176.300 0.073 0.000 1.010 83 R CA -0.723 55.426 56.100 0.081 0.000 0.897 83 R CB 0.937 31.270 30.300 0.055 0.000 1.236 83 R HN 0.528 nan 8.270 nan 0.000 0.466 84 L N 2.144 123.379 121.223 0.020 0.000 2.259 84 L HA 0.227 4.567 4.340 -0.000 0.000 0.288 84 L C 1.670 178.543 176.870 0.006 0.000 1.051 84 L CA -0.659 54.182 54.840 0.002 0.000 0.824 84 L CB 0.955 42.997 42.059 -0.028 0.000 1.206 84 L HN 0.862 nan 8.230 nan 0.000 0.429 85 C N -0.673 118.633 119.300 0.010 0.000 2.443 85 C HA -0.109 4.351 4.460 -0.000 0.000 0.290 85 C C 2.504 177.506 174.990 0.018 0.000 1.476 85 C CA 0.034 59.062 59.018 0.017 0.000 1.772 85 C CB -2.044 25.721 27.740 0.040 0.000 1.714 85 C HN 0.995 nan 8.230 nan 0.000 0.562 86 C N -0.917 118.387 119.300 0.007 0.000 2.500 86 C HA 0.092 4.552 4.460 -0.000 0.000 0.273 86 C C 2.344 177.337 174.990 0.005 0.000 1.428 86 C CA 0.441 59.462 59.018 0.006 0.000 1.766 86 C CB -1.205 26.533 27.740 -0.004 0.000 1.817 86 C HN 0.657 nan 8.230 nan 0.000 0.543 87 Q N 0.843 120.645 119.800 0.004 0.000 2.356 87 Q HA 0.400 4.739 4.340 -0.000 0.000 0.205 87 Q C 0.462 176.466 176.000 0.007 0.000 0.901 87 Q CA 0.367 56.173 55.803 0.004 0.000 0.938 87 Q CB 0.316 29.055 28.738 0.002 0.000 1.081 87 Q HN 0.744 nan 8.270 nan 0.000 0.517 88 I N 2.443 123.017 120.570 0.007 0.000 2.291 88 I HA 0.157 4.327 4.170 -0.000 0.000 0.290 88 I C -0.360 175.760 176.117 0.006 0.000 1.050 88 I CA -0.523 60.780 61.300 0.004 0.000 1.245 88 I CB 0.719 38.715 38.000 -0.007 0.000 1.405 88 I HN -0.173 nan 8.210 nan 0.000 0.478 89 I N 6.611 127.185 120.570 0.007 0.000 2.331 89 I HA 0.236 4.406 4.170 -0.000 0.000 0.292 89 I C 0.348 176.469 176.117 0.007 0.000 0.998 89 I CA -0.764 60.542 61.300 0.009 0.000 1.267 89 I CB 1.108 39.114 38.000 0.009 0.000 1.386 89 I HN 0.553 nan 8.210 nan 0.000 0.476 90 M N 6.712 126.315 119.600 0.006 0.000 2.239 90 M HA 0.229 4.709 4.480 -0.000 0.000 0.348 90 M C 0.201 176.505 176.300 0.007 0.000 1.239 90 M CA 0.547 55.849 55.300 0.002 0.000 1.114 90 M CB 0.246 32.848 32.600 0.002 0.000 1.641 90 M HN 0.839 nan 8.290 nan 0.000 0.453 91 T N 2.402 116.962 114.554 0.009 0.000 2.843 91 T HA 0.643 4.993 4.350 -0.000 0.000 0.302 91 T C -2.520 172.190 174.700 0.017 0.000 1.232 91 T CA -1.242 60.866 62.100 0.014 0.000 1.009 91 T CB 1.684 70.562 68.868 0.017 0.000 1.254 91 T HN 0.542 nan 8.240 nan 0.000 0.504 92 P HA 0.067 nan 4.420 nan 0.000 0.230 92 P C 0.604 177.923 177.300 0.032 0.000 1.158 92 P CA 0.751 63.863 63.100 0.021 0.000 0.769 92 P CB 0.146 31.856 31.700 0.017 0.000 0.807 93 E N -0.137 120.083 120.200 0.034 0.000 2.358 93 E HA 0.020 4.370 4.350 -0.000 0.000 0.195 93 E C 1.718 178.367 176.600 0.081 0.000 1.010 93 E CA 0.609 57.036 56.400 0.045 0.000 0.856 93 E CB -0.633 29.088 29.700 0.034 0.000 0.795 93 E HN 0.304 nan 8.360 nan 0.000 0.504 94 L N 0.672 121.942 121.223 0.078 0.000 2.607 94 L HA 0.135 4.475 4.340 -0.000 0.000 0.228 94 L C 0.283 177.203 176.870 0.083 0.000 1.123 94 L CA -0.345 54.562 54.840 0.111 0.000 0.890 94 L CB -0.081 42.005 42.059 0.046 0.000 1.103 94 L HN 0.038 nan 8.230 nan 0.000 0.468 95 D N 0.663 121.107 120.400 0.073 0.000 2.520 95 D HA 0.185 4.825 4.640 -0.000 0.000 0.243 95 D C 1.293 177.640 176.300 0.078 0.000 1.160 95 D CA 1.507 55.534 54.000 0.045 0.000 0.877 95 D CB 0.513 41.340 40.800 0.044 0.000 1.150 95 D HN 0.309 nan 8.370 nan 0.000 0.494 96 G N 3.378 112.163 108.800 -0.026 0.000 2.176 96 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.232 96 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.232 96 G C 0.599 175.259 174.900 -0.400 0.000 0.986 96 G CA -0.082 44.987 45.100 -0.052 0.000 0.643 96 G HN 0.711 nan 8.290 nan 0.000 0.522 97 I N 1.414 121.580 120.570 -0.672 0.000 2.815 97 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 97 I C 0.215 175.819 176.117 -0.854 0.000 1.209 97 I CA 0.098 60.583 61.300 -1.358 0.000 1.431 97 I CB 0.650 38.218 38.000 -0.719 0.000 1.351 97 I HN -0.017 nan 8.210 nan 0.000 0.585 98 V N 7.881 127.290 119.914 -0.842 0.000 2.540 98 V HA 0.457 4.577 4.120 -0.000 0.000 0.302 98 V C -0.349 175.567 176.094 -0.298 0.000 1.035 98 V CA -0.537 61.512 62.300 -0.419 0.000 0.873 98 V CB 1.630 33.315 31.823 -0.231 0.000 0.992 98 V HN 0.605 nan 8.190 nan 0.000 0.428 99 V N 0.462 120.217 119.914 -0.266 0.000 2.735 99 V HA 0.761 4.881 4.120 -0.000 0.000 0.310 99 V C -1.122 174.935 176.094 -0.061 0.000 1.061 99 V CA -0.708 61.498 62.300 -0.158 0.000 0.913 99 V CB 2.279 33.972 31.823 -0.216 0.000 1.005 99 V HN 0.695 nan 8.190 nan 0.000 0.428 100 D N 2.800 123.216 120.400 0.028 0.000 2.193 100 D HA 0.557 5.197 4.640 -0.000 0.000 0.244 100 D C -0.255 176.068 176.300 0.038 0.000 1.064 100 D CA -0.101 53.951 54.000 0.087 0.000 0.845 100 D CB 2.062 42.970 40.800 0.181 0.000 1.148 100 D HN 0.559 nan 8.370 nan 0.000 0.464 101 V N 4.299 124.234 119.914 0.035 0.000 2.432 101 V HA 0.259 4.379 4.120 -0.000 0.000 0.275 101 V C -1.878 174.193 176.094 -0.038 0.000 1.043 101 V CA -1.466 60.805 62.300 -0.048 0.000 0.925 101 V CB 1.149 32.979 31.823 0.012 0.000 0.985 101 V HN 0.389 nan 8.190 nan 0.000 0.466 102 P HA 0.052 nan 4.420 nan 0.000 0.272 102 P C 0.416 177.646 177.300 -0.117 0.000 1.248 102 P CA -0.165 62.849 63.100 -0.143 0.000 0.799 102 P CB 0.486 31.964 31.700 -0.370 0.000 0.997 103 D N 0.028 120.274 120.400 -0.256 0.000 2.317 103 D HA -0.065 4.574 4.640 -0.000 0.000 0.211 103 D C 0.346 176.531 176.300 -0.192 0.000 0.966 103 D CA 0.937 54.656 54.000 -0.468 0.000 0.876 103 D CB 0.147 40.366 40.800 -0.968 0.000 0.927 103 D HN 0.461 nan 8.370 nan 0.000 0.519 104 R N -1.678 118.754 120.500 -0.113 0.000 2.707 104 R HA 0.383 4.722 4.340 -0.000 0.000 0.272 104 R C -0.247 176.028 176.300 -0.041 0.000 1.011 104 R CA -0.769 55.308 56.100 -0.038 0.000 0.893 104 R CB 1.053 31.355 30.300 0.003 0.000 1.233 104 R HN -0.277 nan 8.270 nan 0.000 0.464 105 Q N 0.367 120.132 119.800 -0.059 0.000 2.477 105 Q HA 0.173 4.513 4.340 -0.000 0.000 0.252 105 Q C -0.157 175.706 176.000 -0.229 0.000 0.869 105 Q CA 0.740 56.429 55.803 -0.190 0.000 0.969 105 Q CB 0.550 29.083 28.738 -0.340 0.000 1.144 105 Q HN 0.548 nan 8.270 nan 0.000 0.577 106 W N 0.000 121.302 121.300 0.003 0.000 2.388 106 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 106 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 106 W CB 0.000 29.457 29.460 -0.005 0.000 1.126 106 W HN 0.000 nan 8.180 nan 0.000 0.535