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 2qw7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQLAKVLGTV VSTSKTPNLT GVKLLLVQFL DTKGQPLERY EVAGDVVGAG DATA SEQUENCE LNEWVLVARG SAARKERGNG DRPLDAMVVG IIDTVNVASG SLYNK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.185 176.300 -0.192 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.120 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.071 0.000 1.302 2 Q N 1.794 121.418 119.800 -0.293 0.000 2.309 2 Q HA 0.684 5.024 4.340 -0.000 0.000 0.264 2 Q C -1.320 174.491 176.000 -0.315 0.000 1.008 2 Q CA -0.658 54.882 55.803 -0.438 0.000 0.853 2 Q CB 2.251 30.385 28.738 -1.007 0.000 1.314 2 Q HN 0.673 nan 8.270 nan 0.000 0.448 3 L N 1.342 122.393 121.223 -0.286 0.000 2.367 3 L HA 0.602 4.942 4.340 -0.000 0.000 0.275 3 L C 0.107 176.795 176.870 -0.305 0.000 1.129 3 L CA -0.261 54.414 54.840 -0.274 0.000 0.839 3 L CB 0.683 42.550 42.059 -0.320 0.000 1.133 3 L HN 0.618 nan 8.230 nan 0.000 0.453 4 A N 3.990 126.653 122.820 -0.262 0.000 2.594 4 A HA 0.720 5.040 4.320 -0.000 0.000 0.291 4 A C -1.257 176.171 177.584 -0.259 0.000 1.105 4 A CA -0.757 51.196 52.037 -0.140 0.000 0.694 4 A CB 1.934 21.029 19.000 0.158 0.000 1.291 4 A HN 0.628 nan 8.150 nan 0.000 0.410 5 K N 0.811 121.096 120.400 -0.193 0.000 2.270 5 K HA 0.627 4.947 4.320 -0.000 0.000 0.255 5 K C -1.357 175.232 176.600 -0.019 0.000 0.936 5 K CA -0.531 55.676 56.287 -0.134 0.000 0.809 5 K CB 1.851 34.257 32.500 -0.157 0.000 1.131 5 K HN 0.455 nan 8.250 nan 0.000 0.427 6 V N 6.294 126.225 119.914 0.029 0.000 2.439 6 V HA 0.018 4.138 4.120 -0.000 0.000 0.271 6 V C 0.842 176.950 176.094 0.022 0.000 1.040 6 V CA -0.177 62.143 62.300 0.033 0.000 1.002 6 V CB 0.893 32.747 31.823 0.051 0.000 1.000 6 V HN 0.800 nan 8.190 nan 0.000 0.477 7 L N 4.414 125.639 121.223 0.003 0.000 2.168 7 L HA 0.473 4.813 4.340 -0.000 0.000 0.203 7 L C 1.203 178.067 176.870 -0.010 0.000 1.078 7 L CA 1.769 56.602 54.840 -0.012 0.000 0.780 7 L CB -0.700 41.334 42.059 -0.042 0.000 0.939 7 L HN 0.867 nan 8.230 nan 0.000 0.451 8 G N -2.024 106.772 108.800 -0.007 0.000 2.435 8 G HA2 0.442 4.402 3.960 -0.000 0.000 0.296 8 G HA3 0.442 4.402 3.960 -0.000 0.000 0.296 8 G C -1.253 173.647 174.900 0.000 0.000 1.240 8 G CA 0.200 45.297 45.100 -0.005 0.000 0.872 8 G HN 0.069 nan 8.290 nan 0.000 0.480 9 T N -2.473 112.080 114.554 -0.002 0.000 2.907 9 T HA 0.712 5.062 4.350 -0.000 0.000 0.292 9 T C -1.107 173.591 174.700 -0.003 0.000 1.043 9 T CA -0.707 61.395 62.100 0.003 0.000 1.003 9 T CB 1.928 70.800 68.868 0.006 0.000 1.084 9 T HN 0.956 nan 8.240 nan 0.000 0.483 10 V N 2.417 122.333 119.914 0.003 0.000 2.409 10 V HA 0.529 4.649 4.120 -0.000 0.000 0.291 10 V C -0.300 175.796 176.094 0.003 0.000 1.020 10 V CA -0.759 61.542 62.300 0.001 0.000 0.848 10 V CB 1.558 33.386 31.823 0.007 0.000 0.990 10 V HN 0.898 nan 8.190 nan 0.000 0.430 11 V N 4.007 123.921 119.914 0.000 0.000 2.398 11 V HA 0.653 4.773 4.120 -0.000 0.000 0.286 11 V C 0.131 176.226 176.094 0.002 0.000 1.026 11 V CA -0.123 62.178 62.300 0.002 0.000 0.868 11 V CB 1.696 33.519 31.823 0.000 0.000 0.982 11 V HN 0.868 nan 8.190 nan 0.000 0.443 12 S N 2.654 118.356 115.700 0.003 0.000 2.619 12 S HA 0.482 4.952 4.470 -0.000 0.000 0.280 12 S C 0.514 175.115 174.600 0.003 0.000 1.150 12 S CA -0.134 58.068 58.200 0.003 0.000 0.978 12 S CB 1.972 65.174 63.200 0.005 0.000 1.041 12 S HN 0.791 nan 8.310 nan 0.000 0.485 13 T N 2.094 116.649 114.554 0.002 0.000 3.034 13 T HA 0.190 4.540 4.350 -0.000 0.000 0.248 13 T C 0.474 175.176 174.700 0.002 0.000 1.040 13 T CA 0.062 62.164 62.100 0.002 0.000 1.107 13 T CB 0.079 68.948 68.868 0.002 0.000 0.932 13 T HN 0.493 nan 8.240 nan 0.000 0.474 14 S N 3.149 118.850 115.700 0.002 0.000 2.473 14 S HA 0.414 4.884 4.470 -0.000 0.000 0.312 14 S C -0.053 174.548 174.600 0.002 0.000 1.087 14 S CA -0.745 57.456 58.200 0.002 0.000 1.077 14 S CB -0.085 63.116 63.200 0.001 0.000 1.065 14 S HN 0.555 nan 8.310 nan 0.000 0.510 15 K N -0.056 120.346 120.400 0.003 0.000 2.533 15 K HA 0.498 4.818 4.320 -0.000 0.000 0.284 15 K C -0.719 175.883 176.600 0.003 0.000 1.025 15 K CA -1.069 55.220 56.287 0.003 0.000 0.900 15 K CB 0.502 33.005 32.500 0.004 0.000 1.519 15 K HN 0.310 nan 8.250 nan 0.000 0.432 16 T N -0.994 113.562 114.554 0.003 0.000 2.930 16 T HA 0.141 4.491 4.350 -0.000 0.000 0.306 16 T C -1.449 173.253 174.700 0.003 0.000 1.045 16 T CA -1.173 60.929 62.100 0.003 0.000 1.134 16 T CB 0.427 69.297 68.868 0.003 0.000 0.961 16 T HN 0.447 nan 8.240 nan 0.000 0.545 17 P HA -0.070 nan 4.420 nan 0.000 0.221 17 P C 0.753 178.055 177.300 0.004 0.000 1.145 17 P CA 0.775 63.877 63.100 0.003 0.000 0.795 17 P CB 0.044 31.746 31.700 0.003 0.000 0.775 18 N N -0.787 117.915 118.700 0.004 0.000 2.461 18 N HA 0.010 4.750 4.740 -0.000 0.000 0.188 18 N C 1.097 176.610 175.510 0.005 0.000 1.134 18 N CA 0.261 53.313 53.050 0.004 0.000 0.878 18 N CB -0.253 38.236 38.487 0.004 0.000 0.972 18 N HN 0.166 nan 8.380 nan 0.000 0.456 19 L N 0.489 121.715 121.223 0.005 0.000 2.857 19 L HA 0.180 4.520 4.340 -0.000 0.000 0.249 19 L C 0.089 176.963 176.870 0.007 0.000 1.172 19 L CA 0.160 55.004 54.840 0.006 0.000 0.980 19 L CB -0.137 41.925 42.059 0.006 0.000 1.299 19 L HN -0.065 nan 8.230 nan 0.000 0.535 20 T N -2.675 111.883 114.554 0.006 0.000 2.780 20 T HA 0.546 4.896 4.350 -0.000 0.000 0.294 20 T C 1.144 175.848 174.700 0.007 0.000 0.949 20 T CA -0.080 62.024 62.100 0.006 0.000 1.074 20 T CB 1.262 70.133 68.868 0.005 0.000 0.910 20 T HN 0.398 nan 8.240 nan 0.000 0.501 21 G N 1.332 110.137 108.800 0.007 0.000 2.157 21 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.248 21 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.248 21 G C 0.051 174.956 174.900 0.009 0.000 0.979 21 G CA -0.099 45.006 45.100 0.008 0.000 0.650 21 G HN 1.262 nan 8.290 nan 0.000 0.529 22 V N 0.728 120.648 119.914 0.010 0.000 2.383 22 V HA 0.715 4.835 4.120 -0.000 0.000 0.275 22 V C 0.461 176.563 176.094 0.013 0.000 1.036 22 V CA -0.877 61.430 62.300 0.012 0.000 0.889 22 V CB 1.387 33.217 31.823 0.012 0.000 0.985 22 V HN 0.348 nan 8.190 nan 0.000 0.459 23 K N 6.787 127.196 120.400 0.015 0.000 2.339 23 K HA 0.403 4.723 4.320 -0.000 0.000 0.286 23 K C -0.962 175.649 176.600 0.018 0.000 1.050 23 K CA 0.135 56.432 56.287 0.016 0.000 0.956 23 K CB 0.410 32.921 32.500 0.018 0.000 0.990 23 K HN 0.726 nan 8.250 nan 0.000 0.475 24 L N 6.547 127.780 121.223 0.017 0.000 2.276 24 L HA 0.415 4.755 4.340 -0.000 0.000 0.286 24 L C -0.490 176.393 176.870 0.021 0.000 1.024 24 L CA -0.703 54.149 54.840 0.020 0.000 0.826 24 L CB 0.676 42.746 42.059 0.018 0.000 1.211 24 L HN 0.429 nan 8.230 nan 0.000 0.422 25 L N 4.400 125.640 121.223 0.027 0.000 2.329 25 L HA 0.426 4.766 4.340 -0.000 0.000 0.279 25 L C -0.391 176.499 176.870 0.034 0.000 1.014 25 L CA -0.862 53.995 54.840 0.029 0.000 0.814 25 L CB 2.258 44.337 42.059 0.035 0.000 1.257 25 L HN 0.413 nan 8.230 nan 0.000 0.424 26 L N 5.683 126.920 121.223 0.023 0.000 2.283 26 L HA 0.364 4.704 4.340 -0.000 0.000 0.287 26 L C -0.278 176.603 176.870 0.019 0.000 1.073 26 L CA -0.137 54.717 54.840 0.023 0.000 0.822 26 L CB 1.001 43.045 42.059 -0.025 0.000 1.186 26 L HN 0.364 nan 8.230 nan 0.000 0.436 27 V N 2.853 122.791 119.914 0.039 0.000 2.378 27 V HA 0.511 4.630 4.120 -0.000 0.000 0.288 27 V C -0.241 175.855 176.094 0.003 0.000 1.016 27 V CA -0.725 61.596 62.300 0.036 0.000 0.840 27 V CB 1.161 33.033 31.823 0.081 0.000 0.994 27 V HN 0.858 nan 8.190 nan 0.000 0.431 28 Q N 4.217 124.010 119.800 -0.010 0.000 2.288 28 Q HA 0.457 4.797 4.340 -0.000 0.000 0.258 28 Q C -0.757 175.277 176.000 0.057 0.000 0.957 28 Q CA -0.504 55.280 55.803 -0.032 0.000 0.919 28 Q CB 0.902 29.615 28.738 -0.042 0.000 1.185 28 Q HN 0.813 nan 8.270 nan 0.000 0.408 29 F N 2.990 122.912 119.950 -0.047 0.000 2.496 29 F HA 0.089 4.616 4.527 -0.000 0.000 0.344 29 F C 0.004 175.709 175.800 -0.158 0.000 1.155 29 F CA -0.829 57.106 58.000 -0.109 0.000 1.302 29 F CB 0.510 39.462 39.000 -0.080 0.000 1.159 29 F HN 0.358 nan 8.300 nan 0.000 0.595 30 L N 1.820 123.017 121.223 -0.044 0.000 2.354 30 L HA 0.308 4.648 4.340 -0.000 0.000 0.269 30 L C -0.143 176.639 176.870 -0.146 0.000 1.005 30 L CA -0.800 53.927 54.840 -0.188 0.000 0.819 30 L CB 1.392 43.155 42.059 -0.492 0.000 1.311 30 L HN 0.528 nan 8.230 nan 0.000 0.423 31 D N -1.198 119.141 120.400 -0.102 0.000 2.511 31 D HA 0.145 4.785 4.640 -0.000 0.000 0.276 31 D C 1.017 177.280 176.300 -0.061 0.000 1.220 31 D CA 0.212 54.173 54.000 -0.065 0.000 1.077 31 D CB 0.116 40.901 40.800 -0.025 0.000 1.126 31 D HN 0.615 nan 8.370 nan 0.000 0.583 32 T N -3.307 111.231 114.554 -0.026 0.000 3.072 32 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 32 T C 0.932 175.656 174.700 0.040 0.000 1.127 32 T CA 0.456 62.557 62.100 0.003 0.000 1.107 32 T CB -0.197 68.674 68.868 0.005 0.000 0.910 32 T HN 0.264 nan 8.240 nan 0.000 0.513 33 K N 0.921 121.344 120.400 0.039 0.000 2.437 33 K HA 0.365 4.685 4.320 -0.000 0.000 0.205 33 K C 1.432 178.096 176.600 0.107 0.000 1.026 33 K CA 0.328 56.657 56.287 0.070 0.000 1.153 33 K CB 0.182 32.712 32.500 0.050 0.000 0.863 33 K HN 0.497 nan 8.250 nan 0.000 0.502 34 G N 1.646 110.506 108.800 0.100 0.000 2.168 34 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.257 34 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.257 34 G C 0.024 174.946 174.900 0.036 0.000 0.997 34 G CA 0.360 45.538 45.100 0.130 0.000 0.708 34 G HN 0.350 nan 8.290 nan 0.000 0.520 35 Q N 0.303 120.102 119.800 -0.001 0.000 2.230 35 Q HA 0.570 4.910 4.340 -0.000 0.000 0.253 35 Q C -2.279 173.697 176.000 -0.040 0.000 0.919 35 Q CA -1.962 53.841 55.803 -0.000 0.000 0.908 35 Q CB 1.556 30.305 28.738 0.017 0.000 1.245 35 Q HN 0.186 nan 8.270 nan 0.000 0.437 36 P HA 0.074 nan 4.420 nan 0.000 0.271 36 P C -0.805 176.491 177.300 -0.008 0.000 1.220 36 P CA 0.190 63.270 63.100 -0.033 0.000 0.768 36 P CB 0.540 32.227 31.700 -0.023 0.000 0.848 37 L N 2.441 123.670 121.223 0.011 0.000 2.376 37 L HA 0.301 4.641 4.340 -0.000 0.000 0.267 37 L C 1.741 178.628 176.870 0.029 0.000 1.035 37 L CA -0.709 54.152 54.840 0.034 0.000 0.800 37 L CB 0.777 42.884 42.059 0.080 0.000 1.290 37 L HN 0.313 nan 8.230 nan 0.000 0.462 38 E N 0.173 120.393 120.200 0.034 0.000 2.170 38 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 38 E C 0.511 177.148 176.600 0.060 0.000 0.981 38 E CA 0.341 56.761 56.400 0.033 0.000 0.830 38 E CB 0.279 29.996 29.700 0.028 0.000 0.775 38 E HN 0.343 nan 8.360 nan 0.000 0.470 39 R N 0.650 121.173 120.500 0.039 0.000 2.638 39 R HA 0.008 4.348 4.340 -0.000 0.000 0.268 39 R C -0.185 175.921 176.300 -0.324 0.000 1.006 39 R CA 0.616 56.672 56.100 -0.074 0.000 1.088 39 R CB 0.228 30.575 30.300 0.078 0.000 0.950 39 R HN 0.028 nan 8.270 nan 0.000 0.419 40 Y N -1.431 118.424 120.300 -0.742 0.000 2.744 40 Y HA 0.561 5.111 4.550 -0.000 0.000 0.330 40 Y C -1.348 174.038 175.900 -0.857 0.000 1.263 40 Y CA -1.219 56.346 58.100 -0.891 0.000 1.065 40 Y CB 1.562 39.778 38.460 -0.406 0.000 1.306 40 Y HN 0.299 nan 8.280 nan 0.000 0.459 41 E N 0.564 120.434 120.200 -0.551 0.000 2.366 41 E HA 0.412 4.762 4.350 -0.000 0.000 0.278 41 E C -1.713 174.900 176.600 0.022 0.000 0.923 41 E CA -0.904 55.299 56.400 -0.327 0.000 0.761 41 E CB 3.022 32.631 29.700 -0.152 0.000 1.231 41 E HN 0.588 nan 8.360 nan 0.000 0.443 42 V N 1.837 121.777 119.914 0.045 0.000 2.353 42 V HA 0.505 4.625 4.120 -0.000 0.000 0.264 42 V C 0.110 176.224 176.094 0.033 0.000 1.049 42 V CA -0.247 62.096 62.300 0.071 0.000 0.896 42 V CB 0.643 32.512 31.823 0.077 0.000 1.025 42 V HN 0.682 nan 8.190 nan 0.000 0.475 43 A N 4.339 127.183 122.820 0.041 0.000 2.337 43 A HA 0.873 5.193 4.320 -0.000 0.000 0.331 43 A C 0.509 178.113 177.584 0.034 0.000 1.137 43 A CA -0.156 51.905 52.037 0.040 0.000 0.807 43 A CB 1.279 20.314 19.000 0.059 0.000 1.250 43 A HN 0.880 nan 8.150 nan 0.000 0.468 44 G N -0.110 108.707 108.800 0.029 0.000 2.503 44 G HA2 0.452 4.412 3.960 -0.000 0.000 0.257 44 G HA3 0.452 4.412 3.960 -0.000 0.000 0.257 44 G C -0.946 173.972 174.900 0.029 0.000 1.214 44 G CA -0.021 45.095 45.100 0.025 0.000 0.839 44 G HN 0.702 nan 8.290 nan 0.000 0.559 45 D N 0.023 120.440 120.400 0.027 0.000 2.481 45 D HA 0.343 4.983 4.640 -0.000 0.000 0.246 45 D C 0.093 176.408 176.300 0.026 0.000 1.109 45 D CA -0.514 53.504 54.000 0.030 0.000 0.845 45 D CB 1.945 42.764 40.800 0.031 0.000 1.160 45 D HN 0.052 nan 8.370 nan 0.000 0.534 46 V N 3.734 123.664 119.914 0.026 0.000 3.477 46 V HA 0.141 4.261 4.120 -0.000 0.000 0.297 46 V C 0.772 176.881 176.094 0.024 0.000 1.433 46 V CA 0.335 62.648 62.300 0.022 0.000 1.052 46 V CB 0.775 32.610 31.823 0.020 0.000 0.895 46 V HN 0.549 nan 8.190 nan 0.000 0.438 47 V N -0.032 119.899 119.914 0.029 0.000 3.570 47 V HA 0.485 4.605 4.120 -0.000 0.000 0.257 47 V C 1.346 177.460 176.094 0.033 0.000 1.272 47 V CA 0.956 63.275 62.300 0.031 0.000 1.079 47 V CB 0.668 32.514 31.823 0.038 0.000 0.829 47 V HN 0.630 nan 8.190 nan 0.000 0.454 48 G N 1.282 110.102 108.800 0.033 0.000 2.325 48 G HA2 0.003 3.963 3.960 -0.000 0.000 0.248 48 G HA3 0.003 3.963 3.960 -0.000 0.000 0.248 48 G C 0.029 174.954 174.900 0.040 0.000 1.108 48 G CA 0.079 45.199 45.100 0.033 0.000 0.881 48 G HN 0.920 nan 8.290 nan 0.000 0.494 49 A N -0.466 122.382 122.820 0.046 0.000 2.322 49 A HA 0.938 5.258 4.320 -0.000 0.000 0.269 49 A C 0.971 178.586 177.584 0.053 0.000 1.094 49 A CA 0.570 52.641 52.037 0.057 0.000 0.807 49 A CB 1.192 20.231 19.000 0.066 0.000 1.047 49 A HN 1.884 nan 8.150 nan 0.000 0.487 50 G N -0.390 108.446 108.800 0.061 0.000 2.600 50 G HA2 0.524 4.484 3.960 -0.000 0.000 0.303 50 G HA3 0.524 4.484 3.960 -0.000 0.000 0.303 50 G C -0.661 174.277 174.900 0.062 0.000 1.253 50 G CA -0.858 44.275 45.100 0.054 0.000 0.974 50 G HN 0.744 nan 8.290 nan 0.000 0.483 51 L N 1.334 122.588 121.223 0.051 0.000 2.678 51 L HA -0.024 4.316 4.340 -0.000 0.000 0.285 51 L C 1.062 177.975 176.870 0.072 0.000 1.233 51 L CA 0.872 55.742 54.840 0.051 0.000 0.920 51 L CB -0.463 41.618 42.059 0.038 0.000 1.176 51 L HN 0.773 nan 8.230 nan 0.000 0.495 52 N N 1.104 119.853 118.700 0.082 0.000 2.936 52 N HA -0.234 4.506 4.740 -0.000 0.000 0.236 52 N C 0.196 175.822 175.510 0.193 0.000 0.930 52 N CA 1.394 54.516 53.050 0.120 0.000 0.966 52 N CB -0.943 37.608 38.487 0.108 0.000 1.090 52 N HN 0.801 nan 8.380 nan 0.000 0.592 53 E N -0.496 119.810 120.200 0.175 0.000 2.383 53 E HA 0.073 4.423 4.350 -0.000 0.000 0.264 53 E C -0.311 176.470 176.600 0.303 0.000 1.050 53 E CA -0.413 56.126 56.400 0.232 0.000 0.896 53 E CB 0.400 30.197 29.700 0.162 0.000 0.982 53 E HN 0.067 nan 8.360 nan 0.000 0.424 54 W N 3.837 125.133 121.300 -0.006 0.000 2.272 54 W HA 0.320 4.980 4.660 0.000 0.000 0.318 54 W C -0.464 176.051 176.519 -0.006 0.000 1.255 54 W CA -0.415 56.869 57.345 -0.103 0.000 1.200 54 W CB 0.603 29.855 29.460 -0.348 0.000 1.170 54 W HN 0.223 nan 8.180 nan 0.000 0.549 55 V N 1.740 121.734 119.914 0.134 0.000 3.078 55 V HA 0.634 4.754 4.120 -0.000 0.000 0.311 55 V C -1.032 175.087 176.094 0.041 0.000 1.138 55 V CA -1.634 60.725 62.300 0.098 0.000 1.007 55 V CB 1.878 33.747 31.823 0.076 0.000 1.045 55 V HN 0.315 nan 8.190 nan 0.000 0.432 56 L N 2.338 123.588 121.223 0.045 0.000 2.282 56 L HA 0.665 5.005 4.340 -0.000 0.000 0.288 56 L C -0.766 176.107 176.870 0.004 0.000 1.033 56 L CA -0.774 54.069 54.840 0.006 0.000 0.807 56 L CB 1.837 43.906 42.059 0.016 0.000 1.209 56 L HN 0.578 nan 8.230 nan 0.000 0.423 57 V N 3.010 122.906 119.914 -0.029 0.000 2.357 57 V HA 0.484 4.604 4.120 -0.000 0.000 0.284 57 V C 0.425 176.498 176.094 -0.034 0.000 1.018 57 V CA -0.651 61.650 62.300 0.003 0.000 0.841 57 V CB 1.404 33.279 31.823 0.086 0.000 0.991 57 V HN 0.833 nan 8.190 nan 0.000 0.437 58 A N 5.893 128.710 122.820 -0.005 0.000 2.320 58 A HA 0.742 5.062 4.320 -0.000 0.000 0.287 58 A C 0.170 177.756 177.584 0.004 0.000 1.181 58 A CA -0.393 51.637 52.037 -0.012 0.000 0.831 58 A CB 0.333 19.331 19.000 -0.003 0.000 1.102 58 A HN 0.860 nan 8.150 nan 0.000 0.513 59 R N 1.328 121.823 120.500 -0.007 0.000 2.668 59 R HA 0.685 5.025 4.340 -0.000 0.000 0.279 59 R C 0.983 177.284 176.300 0.002 0.000 0.976 59 R CA 0.723 56.829 56.100 0.010 0.000 0.978 59 R CB 1.538 31.847 30.300 0.015 0.000 1.133 59 R HN 1.542 nan 8.270 nan 0.000 0.484 60 G N 0.334 109.137 108.800 0.005 0.000 2.539 60 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.256 60 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.256 60 G C 0.700 175.600 174.900 -0.000 0.000 1.233 60 G CA 0.236 45.336 45.100 -0.000 0.000 0.936 60 G HN 0.740 nan 8.290 nan 0.000 0.571 61 S N 0.312 116.011 115.700 -0.002 0.000 2.537 61 S HA 0.261 4.731 4.470 -0.000 0.000 0.240 61 S C 2.469 177.069 174.600 -0.001 0.000 0.981 61 S CA 1.677 59.876 58.200 -0.001 0.000 0.948 61 S CB -0.290 62.908 63.200 -0.002 0.000 0.759 61 S HN 2.114 nan 8.310 nan 0.000 0.531 62 A N 1.591 124.410 122.820 -0.002 0.000 1.969 62 A HA 0.430 4.750 4.320 -0.000 0.000 0.218 62 A C 2.398 179.984 177.584 0.002 0.000 1.169 62 A CA 1.180 53.216 52.037 -0.002 0.000 0.635 62 A CB -1.210 17.787 19.000 -0.006 0.000 0.810 62 A HN 0.907 nan 8.150 nan 0.000 0.445 63 A N -0.795 122.028 122.820 0.005 0.000 2.216 63 A HA -0.001 4.319 4.320 -0.000 0.000 0.214 63 A C 1.895 179.484 177.584 0.008 0.000 1.160 63 A CA 0.781 52.824 52.037 0.009 0.000 0.725 63 A CB -0.284 18.723 19.000 0.013 0.000 0.784 63 A HN 0.466 nan 8.150 nan 0.000 0.472 64 R N -0.783 119.721 120.500 0.006 0.000 2.546 64 R HA 0.132 4.472 4.340 -0.000 0.000 0.320 64 R C 0.074 176.377 176.300 0.005 0.000 1.021 64 R CA -0.150 55.953 56.100 0.005 0.000 1.088 64 R CB 0.339 30.641 30.300 0.004 0.000 1.278 64 R HN 0.097 nan 8.270 nan 0.000 0.557 65 K N 0.919 121.322 120.400 0.005 0.000 2.577 65 K HA 0.141 4.461 4.320 -0.000 0.000 0.210 65 K C 0.184 176.788 176.600 0.006 0.000 1.048 65 K CA 0.154 56.443 56.287 0.004 0.000 1.188 65 K CB 0.439 32.940 32.500 0.003 0.000 0.910 65 K HN 0.134 nan 8.250 nan 0.000 0.483 66 E N 1.118 121.322 120.200 0.007 0.000 2.232 66 E HA 0.135 4.485 4.350 -0.000 0.000 0.264 66 E C 1.011 177.615 176.600 0.007 0.000 0.973 66 E CA -0.433 55.972 56.400 0.008 0.000 0.849 66 E CB 1.451 31.157 29.700 0.010 0.000 1.198 66 E HN -0.176 nan 8.360 nan 0.000 0.407 67 R N 2.033 122.537 120.500 0.007 0.000 2.271 67 R HA -0.220 4.120 4.340 -0.000 0.000 0.235 67 R C 1.133 177.437 176.300 0.006 0.000 1.112 67 R CA 2.469 58.572 56.100 0.006 0.000 0.886 67 R CB -1.257 29.047 30.300 0.007 0.000 0.934 67 R HN 0.580 nan 8.270 nan 0.000 0.420 68 G N -0.115 108.689 108.800 0.007 0.000 3.820 68 G HA2 0.067 4.027 3.960 -0.000 0.000 0.293 68 G HA3 0.067 4.027 3.960 -0.000 0.000 0.293 68 G C 0.202 175.106 174.900 0.006 0.000 1.152 68 G CA -0.363 44.741 45.100 0.006 0.000 0.921 68 G HN 0.356 nan 8.290 nan 0.000 0.544 69 N N 0.322 119.026 118.700 0.006 0.000 2.187 69 N HA 0.050 4.790 4.740 -0.000 0.000 0.212 69 N C 2.035 177.548 175.510 0.005 0.000 1.152 69 N CA 0.388 53.442 53.050 0.007 0.000 0.872 69 N CB 1.081 39.572 38.487 0.008 0.000 1.025 69 N HN 0.286 nan 8.380 nan 0.000 0.514 70 G N 0.455 109.258 108.800 0.005 0.000 2.443 70 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 70 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 70 G C 0.839 175.741 174.900 0.003 0.000 1.131 70 G CA 0.631 45.733 45.100 0.004 0.000 0.775 70 G HN 0.185 nan 8.290 nan 0.000 0.547 71 D N -0.164 120.238 120.400 0.003 0.000 2.462 71 D HA 0.148 4.788 4.640 -0.000 0.000 0.221 71 D C 0.648 176.950 176.300 0.003 0.000 1.173 71 D CA -0.096 53.906 54.000 0.003 0.000 0.831 71 D CB 0.636 41.438 40.800 0.003 0.000 1.001 71 D HN 0.261 nan 8.370 nan 0.000 0.499 72 R N 1.236 121.738 120.500 0.004 0.000 2.540 72 R HA 0.337 4.677 4.340 -0.000 0.000 0.287 72 R C -2.272 174.030 176.300 0.004 0.000 0.980 72 R CA -1.608 54.495 56.100 0.004 0.000 0.966 72 R CB 0.965 31.269 30.300 0.006 0.000 1.106 72 R HN -0.194 nan 8.270 nan 0.000 0.480 73 P HA 0.134 nan 4.420 nan 0.000 0.220 73 P C -0.661 176.641 177.300 0.003 0.000 1.778 73 P CA 0.106 63.207 63.100 0.002 0.000 0.912 73 P CB -0.012 31.689 31.700 0.002 0.000 1.861 74 L N 0.823 122.049 121.223 0.004 0.000 2.265 74 L HA 0.245 4.585 4.340 -0.000 0.000 0.288 74 L C 1.016 177.888 176.870 0.004 0.000 1.058 74 L CA -0.175 54.668 54.840 0.006 0.000 0.809 74 L CB 1.026 43.090 42.059 0.009 0.000 1.179 74 L HN -0.116 nan 8.230 nan 0.000 0.429 75 D N 1.977 122.379 120.400 0.003 0.000 2.355 75 D HA 0.221 4.861 4.640 -0.000 0.000 0.206 75 D C 0.251 176.559 176.300 0.012 0.000 1.010 75 D CA 0.486 54.487 54.000 0.002 0.000 0.875 75 D CB 0.745 41.540 40.800 -0.008 0.000 0.966 75 D HN 0.521 nan 8.370 nan 0.000 0.512 76 A N 0.273 123.104 122.820 0.019 0.000 2.488 76 A HA 0.707 5.027 4.320 -0.000 0.000 0.295 76 A C -1.432 176.173 177.584 0.036 0.000 1.045 76 A CA -0.583 51.478 52.037 0.039 0.000 0.703 76 A CB 1.616 20.646 19.000 0.050 0.000 1.271 76 A HN 0.013 nan 8.150 nan 0.000 0.400 77 M N 2.615 122.239 119.600 0.039 0.000 2.324 77 M HA 0.530 5.010 4.480 -0.000 0.000 0.288 77 M C -1.700 174.624 176.300 0.039 0.000 1.097 77 M CA -0.391 54.928 55.300 0.033 0.000 0.928 77 M CB 2.122 34.735 32.600 0.023 0.000 1.648 77 M HN 0.413 nan 8.290 nan 0.000 0.460 78 V N 6.183 126.122 119.914 0.042 0.000 2.372 78 V HA 0.195 4.315 4.120 -0.000 0.000 0.261 78 V C 0.768 176.884 176.094 0.037 0.000 1.055 78 V CA 0.065 62.392 62.300 0.045 0.000 0.930 78 V CB 0.401 32.255 31.823 0.051 0.000 1.031 78 V HN 0.833 nan 8.190 nan 0.000 0.479 79 V N 2.079 122.012 119.914 0.032 0.000 3.660 79 V HA 0.685 4.805 4.120 -0.000 0.000 0.276 79 V C 0.773 176.886 176.094 0.032 0.000 1.317 79 V CA 0.626 62.943 62.300 0.027 0.000 1.097 79 V CB -0.041 31.793 31.823 0.018 0.000 0.863 79 V HN 0.824 nan 8.190 nan 0.000 0.438 80 G N -0.136 108.689 108.800 0.042 0.000 2.616 80 G HA2 0.601 4.561 3.960 -0.000 0.000 0.294 80 G HA3 0.601 4.561 3.960 -0.000 0.000 0.294 80 G C -1.499 173.446 174.900 0.076 0.000 1.489 80 G CA -0.812 44.320 45.100 0.053 0.000 0.836 80 G HN 0.134 nan 8.290 nan 0.000 0.527 81 I N 1.329 121.951 120.570 0.086 0.000 2.353 81 I HA 0.349 4.519 4.170 -0.000 0.000 0.293 81 I C 0.082 176.288 176.117 0.148 0.000 0.992 81 I CA -0.646 60.727 61.300 0.122 0.000 1.268 81 I CB 1.593 39.657 38.000 0.107 0.000 1.387 81 I HN 0.228 nan 8.210 nan 0.000 0.478 82 I N 6.036 126.743 120.570 0.228 0.000 2.352 82 I HA 0.069 4.239 4.170 -0.000 0.000 0.290 82 I C 0.518 176.797 176.117 0.270 0.000 1.036 82 I CA -0.019 61.444 61.300 0.272 0.000 1.336 82 I CB 0.880 39.120 38.000 0.401 0.000 1.407 82 I HN 0.596 nan 8.210 nan 0.000 0.497 83 D N 2.833 123.314 120.400 0.135 0.000 2.144 83 D HA 0.013 4.653 4.640 -0.000 0.000 0.207 83 D C 0.670 176.919 176.300 -0.084 0.000 0.970 83 D CA 1.277 55.283 54.000 0.009 0.000 0.853 83 D CB 0.274 41.069 40.800 -0.009 0.000 1.007 83 D HN 0.449 nan 8.370 nan 0.000 0.469 84 T N -0.535 114.027 114.554 0.014 0.000 2.923 84 T HA 0.500 4.850 4.350 -0.000 0.000 0.311 84 T C -1.724 173.041 174.700 0.109 0.000 1.183 84 T CA -0.612 61.478 62.100 -0.015 0.000 1.020 84 T CB 1.657 70.478 68.868 -0.078 0.000 1.165 84 T HN -0.304 nan 8.240 nan 0.000 0.482 85 V N 5.594 125.592 119.914 0.139 0.000 2.407 85 V HA 0.518 4.638 4.120 -0.000 0.000 0.291 85 V C -0.593 175.561 176.094 0.100 0.000 1.018 85 V CA -1.005 61.395 62.300 0.166 0.000 0.842 85 V CB 1.618 33.612 31.823 0.285 0.000 0.996 85 V HN 0.793 nan 8.190 nan 0.000 0.426 86 N N 4.363 123.104 118.700 0.069 0.000 2.424 86 N HA 0.574 5.314 4.740 -0.000 0.000 0.271 86 N C -0.488 175.049 175.510 0.044 0.000 0.985 86 N CA -0.205 52.871 53.050 0.043 0.000 0.921 86 N CB 2.746 41.248 38.487 0.024 0.000 1.149 86 N HN 0.340 nan 8.380 nan 0.000 0.492 87 V N 0.889 120.828 119.914 0.042 0.000 3.369 87 V HA 0.433 4.553 4.120 -0.000 0.000 0.301 87 V C 1.351 177.460 176.094 0.025 0.000 1.184 87 V CA -0.331 61.992 62.300 0.037 0.000 1.013 87 V CB 1.563 33.414 31.823 0.047 0.000 1.230 87 V HN 0.744 nan 8.190 nan 0.000 0.464 88 A N 0.039 122.872 122.820 0.022 0.000 1.930 88 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 88 A C 2.155 179.748 177.584 0.015 0.000 1.175 88 A CA 2.019 54.066 52.037 0.016 0.000 0.627 88 A CB -0.616 18.392 19.000 0.015 0.000 0.815 88 A HN 0.804 nan 8.150 nan 0.000 0.443 89 S N -1.087 114.624 115.700 0.019 0.000 2.423 89 S HA 0.374 4.844 4.470 -0.000 0.000 0.231 89 S C 1.164 175.773 174.600 0.014 0.000 1.014 89 S CA 0.822 59.032 58.200 0.017 0.000 0.965 89 S CB -0.232 62.981 63.200 0.022 0.000 0.785 89 S HN 1.471 nan 8.310 nan 0.000 0.495 90 G N 0.623 109.432 108.800 0.016 0.000 2.288 90 G HA2 0.126 4.086 3.960 -0.000 0.000 0.227 90 G HA3 0.126 4.086 3.960 -0.000 0.000 0.227 90 G C -0.937 173.971 174.900 0.014 0.000 1.339 90 G CA -0.366 44.740 45.100 0.010 0.000 1.057 90 G HN 0.163 nan 8.290 nan 0.000 0.470 91 S N 0.483 116.184 115.700 0.002 0.000 2.505 91 S HA 0.408 4.878 4.470 -0.000 0.000 0.276 91 S C 1.351 175.962 174.600 0.019 0.000 1.274 91 S CA -0.113 58.086 58.200 -0.002 0.000 1.053 91 S CB 0.616 63.793 63.200 -0.039 0.000 0.919 91 S HN 0.808 nan 8.310 nan 0.000 0.490 92 L N 5.576 126.833 121.223 0.057 0.000 2.249 92 L HA 0.351 4.691 4.340 -0.000 0.000 0.207 92 L C -0.397 176.541 176.870 0.114 0.000 1.090 92 L CA 0.997 55.901 54.840 0.106 0.000 0.802 92 L CB 0.005 42.160 42.059 0.159 0.000 0.947 92 L HN 0.837 nan 8.230 nan 0.000 0.453 93 Y N 0.247 120.457 120.300 -0.151 0.000 2.482 93 Y HA 0.383 4.933 4.550 -0.000 0.000 0.334 93 Y C -1.370 174.350 175.900 -0.300 0.000 1.091 93 Y CA -1.128 56.734 58.100 -0.397 0.000 1.027 93 Y CB 1.115 38.996 38.460 -0.964 0.000 1.306 93 Y HN -0.009 nan 8.280 nan 0.000 0.446 94 N N 5.200 123.346 118.700 -0.924 0.000 2.500 94 N HA 0.230 4.970 4.740 -0.000 0.000 0.291 94 N C -1.274 173.572 175.510 -1.107 0.000 1.092 94 N CA -0.686 51.887 53.050 -0.794 0.000 0.890 94 N CB 1.832 40.091 38.487 -0.379 0.000 1.466 94 N HN 0.799 nan 8.380 nan 0.000 0.507 95 K N 0.000 119.764 120.400 -1.060 0.000 2.780 95 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 95 K CA 0.000 55.882 56.287 -0.675 0.000 0.838 95 K CB 0.000 32.307 32.500 -0.322 0.000 1.064 95 K HN 0.000 nan 8.250 nan 0.000 0.543