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 1yhq_1_Q DATA FIRST_RESID 1 DATA SEQUENCE PSSNGPLEGT RGKLKNKPRD RGTSPPQRAV EEFDDGEKVH LKIDPSVPNG DATA SEQUENCE RFHPRFDGQT GTVEGKQGDA YKVDIVDGGK EKTIIVTAAH LRRQE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 2 S N -1.349 114.348 115.700 -0.004 0.000 2.524 2 S HA 0.363 4.833 4.470 -0.000 0.000 0.216 2 S C 0.628 175.225 174.600 -0.004 0.000 0.987 2 S CA 0.774 58.971 58.200 -0.004 0.000 0.909 2 S CB -0.226 62.971 63.200 -0.005 0.000 0.781 2 S HN 0.765 nan 8.310 nan 0.000 0.521 3 S N 0.430 116.128 115.700 -0.004 0.000 2.607 3 S HA 0.619 5.089 4.470 -0.000 0.000 0.273 3 S C -0.699 173.900 174.600 -0.002 0.000 1.148 3 S CA -0.832 57.365 58.200 -0.004 0.000 0.833 3 S CB 1.375 64.571 63.200 -0.007 0.000 1.130 3 S HN 0.097 nan 8.310 nan 0.000 0.470 4 N N -0.058 118.643 118.700 0.000 0.000 2.365 4 N HA 0.310 5.050 4.740 -0.000 0.000 0.257 4 N C 0.357 175.875 175.510 0.013 0.000 1.287 4 N CA 0.062 53.115 53.050 0.006 0.000 0.882 4 N CB 0.473 38.964 38.487 0.006 0.000 1.250 4 N HN 0.914 nan 8.380 nan 0.000 0.507 5 G N 0.423 109.224 108.800 0.003 0.000 2.634 5 G HA2 0.169 4.129 3.960 -0.000 0.000 0.255 5 G HA3 0.169 4.129 3.960 -0.000 0.000 0.255 5 G C -1.328 173.567 174.900 -0.007 0.000 1.205 5 G CA -0.809 44.289 45.100 -0.002 0.000 0.884 5 G HN 0.105 nan 8.290 nan 0.000 0.549 6 P HA -0.022 nan 4.420 nan 0.000 0.220 6 P C 1.383 178.549 177.300 -0.222 0.000 1.148 6 P CA 0.832 63.836 63.100 -0.161 0.000 0.803 6 P CB 0.144 31.709 31.700 -0.224 0.000 0.782 7 L N -1.158 119.983 121.223 -0.136 0.000 2.653 7 L HA 0.146 4.486 4.340 -0.000 0.000 0.231 7 L C 1.069 177.896 176.870 -0.072 0.000 1.153 7 L CA -0.245 54.524 54.840 -0.118 0.000 0.933 7 L CB -0.517 41.482 42.059 -0.100 0.000 1.175 7 L HN 0.033 nan 8.230 nan 0.000 0.473 8 E N 1.820 121.990 120.200 -0.051 0.000 2.415 8 E HA 0.019 4.369 4.350 -0.000 0.000 0.263 8 E C 0.965 177.549 176.600 -0.027 0.000 0.995 8 E CA 0.869 57.252 56.400 -0.029 0.000 0.915 8 E CB 0.959 30.651 29.700 -0.014 0.000 0.951 8 E HN 0.380 nan 8.360 nan 0.000 0.449 9 G N 3.887 112.673 108.800 -0.023 0.000 2.203 9 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.263 9 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.263 9 G C 0.652 175.538 174.900 -0.024 0.000 1.012 9 G CA 1.026 46.115 45.100 -0.019 0.000 0.749 9 G HN 0.695 nan 8.290 nan 0.000 0.512 10 T N -2.935 111.598 114.554 -0.036 0.000 3.186 10 T HA 0.349 4.699 4.350 -0.000 0.000 0.257 10 T C 1.752 176.430 174.700 -0.036 0.000 1.029 10 T CA 0.682 62.756 62.100 -0.043 0.000 0.916 10 T CB 0.386 69.210 68.868 -0.073 0.000 1.041 10 T HN 0.420 nan 8.240 nan 0.000 0.562 11 R N 1.343 121.826 120.500 -0.028 0.000 2.097 11 R HA -0.105 4.235 4.340 -0.000 0.000 0.236 11 R C 2.405 178.694 176.300 -0.018 0.000 1.135 11 R CA 2.314 58.401 56.100 -0.022 0.000 0.934 11 R CB -1.187 29.103 30.300 -0.017 0.000 0.846 11 R HN 0.524 nan 8.270 nan 0.000 0.431 12 G N 1.589 110.381 108.800 -0.013 0.000 2.484 12 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.215 12 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.215 12 G C 1.369 176.264 174.900 -0.008 0.000 1.219 12 G CA 1.242 46.337 45.100 -0.008 0.000 0.791 12 G HN 0.556 nan 8.290 nan 0.000 0.550 13 K N 0.187 120.583 120.400 -0.008 0.000 2.281 13 K HA 0.067 4.386 4.320 -0.000 0.000 0.203 13 K C 1.680 178.271 176.600 -0.015 0.000 1.046 13 K CA 1.060 57.345 56.287 -0.004 0.000 0.938 13 K CB -0.282 32.219 32.500 0.003 0.000 0.737 13 K HN 0.367 nan 8.250 nan 0.000 0.458 14 L N 0.767 121.972 121.223 -0.030 0.000 2.872 14 L HA 0.261 4.601 4.340 -0.000 0.000 0.245 14 L C 0.087 176.941 176.870 -0.027 0.000 1.211 14 L CA -0.383 54.431 54.840 -0.043 0.000 1.013 14 L CB 0.225 42.241 42.059 -0.071 0.000 1.326 14 L HN 0.150 nan 8.230 nan 0.000 0.525 15 K N 0.832 121.223 120.400 -0.015 0.000 2.270 15 K HA 0.324 4.644 4.320 -0.000 0.000 0.255 15 K C -0.522 176.077 176.600 -0.001 0.000 0.936 15 K CA -0.573 55.709 56.287 -0.009 0.000 0.809 15 K CB 1.797 34.291 32.500 -0.010 0.000 1.131 15 K HN 0.005 nan 8.250 nan 0.000 0.427 16 N N 2.195 120.897 118.700 0.002 0.000 2.530 16 N HA 0.081 4.821 4.740 -0.000 0.000 0.277 16 N C -0.952 174.561 175.510 0.005 0.000 1.168 16 N CA -0.430 52.623 53.050 0.006 0.000 0.979 16 N CB 0.775 39.267 38.487 0.008 0.000 1.141 16 N HN 0.271 nan 8.380 nan 0.000 0.459 17 K N 2.343 122.747 120.400 0.006 0.000 2.326 17 K HA 0.096 4.416 4.320 -0.000 0.000 0.275 17 K C -1.653 174.950 176.600 0.004 0.000 1.018 17 K CA -1.445 54.844 56.287 0.005 0.000 0.962 17 K CB 0.611 33.115 32.500 0.006 0.000 0.953 17 K HN 0.299 nan 8.250 nan 0.000 0.475 18 P HA -0.250 nan 4.420 nan 0.000 0.220 18 P C 0.444 177.746 177.300 0.004 0.000 1.155 18 P CA 1.601 64.703 63.100 0.003 0.000 0.880 18 P CB 0.218 31.919 31.700 0.002 0.000 0.790 19 R N -1.012 119.491 120.500 0.004 0.000 2.189 19 R HA -0.038 4.302 4.340 -0.000 0.000 0.218 19 R C 0.876 177.180 176.300 0.006 0.000 1.074 19 R CA 0.956 57.059 56.100 0.005 0.000 0.991 19 R CB -0.332 29.971 30.300 0.005 0.000 0.883 19 R HN 0.294 nan 8.270 nan 0.000 0.457 20 D N 0.374 120.778 120.400 0.007 0.000 2.325 20 D HA -0.030 4.610 4.640 -0.000 0.000 0.225 20 D C 0.451 176.756 176.300 0.009 0.000 1.096 20 D CA 0.067 54.072 54.000 0.009 0.000 0.844 20 D CB 0.207 41.014 40.800 0.012 0.000 0.925 20 D HN 0.054 nan 8.370 nan 0.000 0.513 21 R N 1.174 121.678 120.500 0.007 0.000 2.738 21 R HA 0.341 4.681 4.340 -0.000 0.000 0.268 21 R C 0.500 176.803 176.300 0.006 0.000 1.062 21 R CA 0.755 56.858 56.100 0.006 0.000 1.158 21 R CB 0.435 30.737 30.300 0.004 0.000 1.046 21 R HN 0.189 nan 8.270 nan 0.000 0.493 22 G N 1.162 109.965 108.800 0.005 0.000 2.699 22 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 22 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 22 G C -0.742 174.162 174.900 0.006 0.000 1.301 22 G CA -0.396 44.707 45.100 0.005 0.000 0.816 22 G HN 0.665 nan 8.290 nan 0.000 0.595 23 T N 1.724 116.281 114.554 0.005 0.000 2.903 23 T HA 0.370 4.720 4.350 -0.000 0.000 0.299 23 T C 1.116 175.818 174.700 0.004 0.000 1.041 23 T CA 0.992 63.095 62.100 0.005 0.000 1.138 23 T CB 0.356 69.226 68.868 0.004 0.000 1.040 23 T HN 0.972 nan 8.240 nan 0.000 0.524 24 S N 4.052 119.753 115.700 0.002 0.000 2.632 24 S HA 0.386 4.856 4.470 -0.000 0.000 0.271 24 S C -2.041 172.558 174.600 -0.001 0.000 1.260 24 S CA -1.206 56.994 58.200 0.001 0.000 1.010 24 S CB 0.502 63.699 63.200 -0.004 0.000 0.965 24 S HN 0.506 nan 8.310 nan 0.000 0.534 25 P HA 0.191 nan 4.420 nan 0.000 0.268 25 P C -2.002 175.298 177.300 -0.001 0.000 1.204 25 P CA -0.965 62.136 63.100 0.001 0.000 0.768 25 P CB 0.005 31.707 31.700 0.004 0.000 0.842 26 P HA -0.154 nan 4.420 nan 0.000 0.221 26 P C 1.545 178.846 177.300 0.001 0.000 1.150 26 P CA 0.765 63.865 63.100 -0.000 0.000 0.800 26 P CB 0.135 31.835 31.700 0.001 0.000 0.787 27 Q N 1.340 121.139 119.800 -0.001 0.000 2.047 27 Q HA -0.250 4.090 4.340 -0.000 0.000 0.211 27 Q C 2.217 178.216 176.000 -0.003 0.000 1.005 27 Q CA 2.298 58.099 55.803 -0.005 0.000 0.866 27 Q CB -0.541 28.194 28.738 -0.005 0.000 0.938 27 Q HN 0.254 nan 8.270 nan 0.000 0.414 28 R N -0.812 119.693 120.500 0.008 0.000 2.280 28 R HA 0.125 4.465 4.340 -0.000 0.000 0.207 28 R C 1.663 177.987 176.300 0.041 0.000 1.043 28 R CA 0.947 57.063 56.100 0.027 0.000 1.006 28 R CB -0.233 30.091 30.300 0.040 0.000 0.885 28 R HN 0.229 nan 8.270 nan 0.000 0.467 29 A N 1.056 123.889 122.820 0.021 0.000 2.169 29 A HA 0.140 4.460 4.320 -0.000 0.000 0.212 29 A C 1.671 179.290 177.584 0.059 0.000 1.153 29 A CA 0.369 52.422 52.037 0.027 0.000 0.756 29 A CB 0.370 19.370 19.000 0.000 0.000 0.813 29 A HN 0.177 nan 8.150 nan 0.000 0.471 30 V N -0.451 119.487 119.914 0.041 0.000 3.528 30 V HA 0.083 4.203 4.120 -0.000 0.000 0.294 30 V C 0.609 176.712 176.094 0.016 0.000 1.404 30 V CA 0.054 62.377 62.300 0.037 0.000 1.065 30 V CB -0.323 31.508 31.823 0.012 0.000 0.904 30 V HN 0.481 nan 8.190 nan 0.000 0.435 31 E N 2.163 122.350 120.200 -0.021 0.000 2.492 31 E HA -0.033 4.317 4.350 -0.000 0.000 0.266 31 E C -0.038 176.424 176.600 -0.231 0.000 1.047 31 E CA 0.685 56.971 56.400 -0.191 0.000 0.968 31 E CB 0.329 29.850 29.700 -0.299 0.000 0.960 31 E HN 0.359 nan 8.360 nan 0.000 0.452 32 E N 2.754 122.725 120.200 -0.382 0.000 2.187 32 E HA 0.307 4.657 4.350 -0.000 0.000 0.268 32 E C -0.869 175.455 176.600 -0.460 0.000 0.896 32 E CA -0.507 55.788 56.400 -0.177 0.000 0.766 32 E CB 0.888 30.562 29.700 -0.043 0.000 1.142 32 E HN 0.331 nan 8.360 nan 0.000 0.408 33 F N 0.841 120.842 119.950 0.085 0.000 2.538 33 F HA 0.336 4.863 4.527 -0.000 0.000 0.325 33 F C 0.711 176.564 175.800 0.088 0.000 1.066 33 F CA -0.873 57.090 58.000 -0.062 0.000 0.946 33 F CB 1.471 40.239 39.000 -0.387 0.000 1.199 33 F HN 0.117 nan 8.300 nan 0.000 0.473 34 D N 0.562 121.088 120.400 0.209 0.000 2.217 34 D HA 0.178 4.818 4.640 -0.000 0.000 0.248 34 D C -0.907 175.468 176.300 0.126 0.000 1.008 34 D CA -0.437 53.653 54.000 0.149 0.000 0.914 34 D CB 1.201 42.050 40.800 0.081 0.000 1.182 34 D HN 0.377 nan 8.370 nan 0.000 0.451 35 D N -0.101 120.362 120.400 0.104 0.000 2.525 35 D HA 0.297 4.937 4.640 -0.000 0.000 0.235 35 D C 1.537 177.860 176.300 0.039 0.000 1.137 35 D CA 0.900 54.942 54.000 0.070 0.000 0.868 35 D CB 0.702 41.534 40.800 0.053 0.000 1.180 35 D HN 0.673 nan 8.370 nan 0.000 0.465 36 G N 2.051 110.860 108.800 0.016 0.000 2.258 36 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.233 36 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.233 36 G C 0.270 175.161 174.900 -0.015 0.000 1.006 36 G CA -0.166 44.933 45.100 -0.002 0.000 0.620 36 G HN 0.542 nan 8.290 nan 0.000 0.511 37 E N 1.421 121.618 120.200 -0.005 0.000 2.384 37 E HA 0.311 4.661 4.350 -0.000 0.000 0.266 37 E C 0.083 176.628 176.600 -0.092 0.000 1.012 37 E CA -0.110 56.278 56.400 -0.020 0.000 0.901 37 E CB 0.513 30.241 29.700 0.046 0.000 0.967 37 E HN 0.044 nan 8.360 nan 0.000 0.435 38 K N 2.195 122.528 120.400 -0.111 0.000 2.276 38 K HA 0.231 4.551 4.320 -0.000 0.000 0.283 38 K C -0.380 176.051 176.600 -0.281 0.000 1.044 38 K CA -0.320 55.861 56.287 -0.178 0.000 0.944 38 K CB 1.045 33.449 32.500 -0.159 0.000 1.012 38 K HN 0.358 nan 8.250 nan 0.000 0.472 39 V N -0.035 119.671 119.914 -0.347 0.000 2.709 39 V HA 0.432 4.552 4.120 -0.000 0.000 0.308 39 V C -0.493 175.393 176.094 -0.347 0.000 1.062 39 V CA -1.094 60.940 62.300 -0.443 0.000 0.901 39 V CB 1.397 32.850 31.823 -0.617 0.000 1.003 39 V HN 0.748 nan 8.190 nan 0.000 0.425 40 H N 3.542 122.524 119.070 -0.147 0.000 2.548 40 H HA 0.654 5.210 4.556 -0.000 0.000 0.331 40 H C -0.840 174.434 175.328 -0.091 0.000 1.093 40 H CA -0.424 55.568 56.048 -0.092 0.000 1.367 40 H CB 1.630 31.372 29.762 -0.034 0.000 1.455 40 H HN 0.524 nan 8.280 nan 0.000 0.519 41 L N 3.515 124.762 121.223 0.041 0.000 2.282 41 L HA 0.357 4.697 4.340 -0.000 0.000 0.288 41 L C -0.346 176.673 176.870 0.249 0.000 1.033 41 L CA -0.290 54.551 54.840 0.002 0.000 0.807 41 L CB 0.997 42.789 42.059 -0.445 0.000 1.209 41 L HN 0.523 nan 8.230 nan 0.000 0.423 42 K N 3.954 124.616 120.400 0.437 0.000 2.616 42 K HA 0.468 4.788 4.320 -0.000 0.000 0.255 42 K C -1.175 175.636 176.600 0.352 0.000 0.995 42 K CA -0.269 56.246 56.287 0.381 0.000 0.860 42 K CB 0.797 33.419 32.500 0.203 0.000 1.264 42 K HN 0.426 nan 8.250 nan 0.000 0.451 43 I N 2.525 123.192 120.570 0.162 0.000 2.692 43 I HA 0.043 4.213 4.170 -0.000 0.000 0.284 43 I C 0.280 176.509 176.117 0.186 0.000 1.159 43 I CA 0.184 61.470 61.300 -0.023 0.000 1.423 43 I CB 0.552 38.294 38.000 -0.429 0.000 1.380 43 I HN 0.608 nan 8.210 nan 0.000 0.580 44 D N 8.480 129.132 120.400 0.419 0.000 2.359 44 D HA 0.218 4.858 4.640 -0.000 0.000 0.230 44 D C -1.739 174.640 176.300 0.133 0.000 1.118 44 D CA -2.264 51.849 54.000 0.189 0.000 0.844 44 D CB 1.734 42.584 40.800 0.083 0.000 1.059 44 D HN 0.146 nan 8.370 nan 0.000 0.493 45 P HA -0.156 nan 4.420 nan 0.000 0.218 45 P C 1.067 178.386 177.300 0.032 0.000 1.152 45 P CA 1.183 64.298 63.100 0.025 0.000 0.857 45 P CB 0.337 32.044 31.700 0.012 0.000 0.787 46 S N -1.566 114.156 115.700 0.037 0.000 2.481 46 S HA 0.000 4.470 4.470 -0.000 0.000 0.231 46 S C 0.859 175.482 174.600 0.039 0.000 0.996 46 S CA 0.466 58.683 58.200 0.028 0.000 0.942 46 S CB -0.338 62.872 63.200 0.018 0.000 0.768 46 S HN -0.054 nan 8.310 nan 0.000 0.520 47 V N 3.587 123.546 119.914 0.076 0.000 2.334 47 V HA 0.199 4.319 4.120 -0.000 0.000 0.267 47 V C -1.719 174.466 176.094 0.151 0.000 1.040 47 V CA -1.618 60.740 62.300 0.096 0.000 0.866 47 V CB 0.996 32.833 31.823 0.023 0.000 1.019 47 V HN 0.115 nan 8.190 nan 0.000 0.468 48 P HA -0.064 nan 4.420 nan 0.000 0.213 48 P C 0.437 177.769 177.300 0.053 0.000 1.170 48 P CA 1.099 64.225 63.100 0.044 0.000 0.893 48 P CB 0.207 31.922 31.700 0.026 0.000 0.784 49 N N -1.250 117.504 118.700 0.089 0.000 2.434 49 N HA 0.290 5.030 4.740 -0.000 0.000 0.266 49 N C 1.216 176.837 175.510 0.185 0.000 1.223 49 N CA 0.731 53.837 53.050 0.094 0.000 0.972 49 N CB 0.016 38.545 38.487 0.070 0.000 1.207 49 N HN 0.185 nan 8.380 nan 0.000 0.525 50 G N 0.116 108.996 108.800 0.132 0.000 2.153 50 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.252 50 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.252 50 G C 0.135 175.124 174.900 0.148 0.000 0.994 50 G CA 0.149 45.364 45.100 0.191 0.000 0.698 50 G HN 0.545 nan 8.290 nan 0.000 0.521 51 R N -0.745 119.691 120.500 -0.105 0.000 2.577 51 R HA 0.642 4.982 4.340 -0.000 0.000 0.269 51 R C 0.707 176.911 176.300 -0.161 0.000 1.084 51 R CA 0.140 55.972 56.100 -0.447 0.000 1.163 51 R CB 0.334 30.295 30.300 -0.566 0.000 1.100 51 R HN 0.404 nan 8.270 nan 0.000 0.547 52 F N -2.380 117.541 119.950 -0.049 0.000 2.631 52 F HA 0.351 4.878 4.527 -0.000 0.000 0.350 52 F C 0.392 176.257 175.800 0.109 0.000 1.080 52 F CA -1.411 56.650 58.000 0.100 0.000 1.026 52 F CB 0.165 39.271 39.000 0.178 0.000 1.347 52 F HN 0.285 nan 8.300 nan 0.000 0.501 53 H N 2.136 121.462 119.070 0.426 0.000 2.929 53 H HA 0.169 4.725 4.556 -0.000 0.000 0.317 53 H C -1.934 173.442 175.328 0.080 0.000 1.031 53 H CA -1.619 54.497 56.048 0.114 0.000 1.466 53 H CB 1.447 31.183 29.762 -0.043 0.000 1.482 53 H HN 0.276 nan 8.280 nan 0.000 0.561 54 P HA -0.227 nan 4.420 nan 0.000 0.218 54 P C 1.553 178.911 177.300 0.097 0.000 1.152 54 P CA 1.678 64.733 63.100 -0.075 0.000 0.857 54 P CB 0.003 31.574 31.700 -0.215 0.000 0.787 55 R N -1.211 119.381 120.500 0.152 0.000 2.211 55 R HA -0.142 4.198 4.340 -0.000 0.000 0.240 55 R C 1.098 177.339 176.300 -0.098 0.000 1.144 55 R CA 1.206 57.267 56.100 -0.065 0.000 0.992 55 R CB -0.519 29.586 30.300 -0.325 0.000 0.869 55 R HN 0.158 nan 8.270 nan 0.000 0.462 56 F N 0.536 120.656 119.950 0.284 0.000 2.765 56 F HA 0.179 4.706 4.527 0.000 0.000 0.302 56 F C 0.288 176.178 175.800 0.151 0.000 1.111 56 F CA -0.806 57.282 58.000 0.147 0.000 1.359 56 F CB -0.269 38.742 39.000 0.019 0.000 1.097 56 F HN -0.196 nan 8.300 nan 0.000 0.577 57 D N 0.221 120.891 120.400 0.449 0.000 2.488 57 D HA 0.326 4.966 4.640 -0.000 0.000 0.238 57 D C 1.462 177.874 176.300 0.186 0.000 1.138 57 D CA 1.590 55.806 54.000 0.361 0.000 0.873 57 D CB 0.860 41.806 40.800 0.244 0.000 1.183 57 D HN 0.408 nan 8.370 nan 0.000 0.458 58 G N 2.107 110.988 108.800 0.135 0.000 2.213 58 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.236 58 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.236 58 G C 0.470 175.399 174.900 0.048 0.000 0.991 58 G CA -0.275 44.866 45.100 0.068 0.000 0.629 58 G HN 0.487 nan 8.290 nan 0.000 0.517 59 Q N 0.635 120.456 119.800 0.035 0.000 2.454 59 Q HA 0.502 4.842 4.340 -0.000 0.000 0.247 59 Q C -0.265 175.733 176.000 -0.003 0.000 1.028 59 Q CA 0.826 56.623 55.803 -0.009 0.000 0.910 59 Q CB 0.843 29.529 28.738 -0.087 0.000 1.276 59 Q HN 0.261 nan 8.270 nan 0.000 0.489 60 T N 1.289 115.839 114.554 -0.007 0.000 3.009 60 T HA 0.475 4.825 4.350 -0.000 0.000 0.346 60 T C 0.035 174.679 174.700 -0.093 0.000 1.092 60 T CA -0.538 61.562 62.100 -0.000 0.000 1.080 60 T CB 0.970 69.896 68.868 0.096 0.000 1.037 60 T HN 0.639 nan 8.240 nan 0.000 0.487 61 G N 1.354 110.060 108.800 -0.157 0.000 2.583 61 G HA2 0.638 4.598 3.960 -0.000 0.000 0.280 61 G HA3 0.638 4.598 3.960 -0.000 0.000 0.280 61 G C -0.724 174.079 174.900 -0.162 0.000 1.376 61 G CA -0.569 44.431 45.100 -0.166 0.000 1.043 61 G HN 0.491 nan 8.290 nan 0.000 0.538 62 T N 0.384 114.854 114.554 -0.140 0.000 2.847 62 T HA 0.380 4.730 4.350 -0.000 0.000 0.291 62 T C -0.043 174.597 174.700 -0.099 0.000 0.998 62 T CA -0.263 61.768 62.100 -0.115 0.000 0.967 62 T CB 1.485 70.306 68.868 -0.079 0.000 0.954 62 T HN 0.345 nan 8.240 nan 0.000 0.441 63 V N 4.210 124.061 119.914 -0.105 0.000 2.557 63 V HA 0.074 4.194 4.120 -0.000 0.000 0.301 63 V C 0.770 176.870 176.094 0.010 0.000 1.026 63 V CA 0.534 62.809 62.300 -0.043 0.000 1.137 63 V CB 0.203 32.012 31.823 -0.023 0.000 0.917 63 V HN 0.827 nan 8.190 nan 0.000 0.484 64 E N 3.807 124.026 120.200 0.032 0.000 3.858 64 E HA 0.446 4.796 4.350 -0.000 0.000 0.208 64 E C 0.437 177.063 176.600 0.044 0.000 1.041 64 E CA 0.507 56.923 56.400 0.027 0.000 1.368 64 E CB 1.094 30.794 29.700 -0.001 0.000 1.176 64 E HN 1.016 nan 8.360 nan 0.000 0.448 65 G N 1.775 110.625 108.800 0.082 0.000 2.434 65 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.671 65 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.671 65 G C -0.907 174.036 174.900 0.071 0.000 1.280 65 G CA -0.525 44.615 45.100 0.065 0.000 0.975 65 G HN 0.187 nan 8.290 nan 0.000 0.510 66 K N -1.430 118.969 120.400 -0.001 0.000 2.495 66 K HA 0.809 5.129 4.320 -0.000 0.000 0.268 66 K C -0.797 175.766 176.600 -0.061 0.000 1.008 66 K CA -1.056 55.188 56.287 -0.071 0.000 0.882 66 K CB 2.208 34.542 32.500 -0.275 0.000 1.443 66 K HN 0.691 nan 8.250 nan 0.000 0.447 67 Q N 0.704 120.465 119.800 -0.065 0.000 2.347 67 Q HA 0.401 4.741 4.340 -0.000 0.000 0.265 67 Q C -0.014 175.956 176.000 -0.049 0.000 1.024 67 Q CA 0.331 56.112 55.803 -0.037 0.000 0.731 67 Q CB 1.325 30.059 28.738 -0.007 0.000 1.245 67 Q HN 0.977 nan 8.270 nan 0.000 0.472 68 G N 3.328 112.097 108.800 -0.051 0.000 2.550 68 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.277 68 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.277 68 G C 0.179 175.026 174.900 -0.088 0.000 1.190 68 G CA 0.265 45.336 45.100 -0.048 0.000 0.971 68 G HN 0.718 nan 8.290 nan 0.000 0.559 69 D N 1.534 121.892 120.400 -0.070 0.000 2.323 69 D HA 0.364 5.004 4.640 -0.000 0.000 0.209 69 D C 1.629 177.843 176.300 -0.144 0.000 0.973 69 D CA 1.069 55.009 54.000 -0.101 0.000 0.874 69 D CB -0.114 40.667 40.800 -0.032 0.000 0.930 69 D HN 0.817 nan 8.370 nan 0.000 0.521 70 A N 0.135 122.911 122.820 -0.074 0.000 2.313 70 A HA 0.381 4.701 4.320 -0.000 0.000 0.261 70 A C -0.619 176.900 177.584 -0.109 0.000 1.090 70 A CA -0.173 51.867 52.037 0.005 0.000 0.807 70 A CB 0.281 19.326 19.000 0.074 0.000 1.055 70 A HN -0.022 nan 8.150 nan 0.000 0.492 71 Y N -0.131 120.214 120.300 0.074 0.000 2.496 71 Y HA 0.428 4.978 4.550 -0.000 0.000 0.331 71 Y C 0.526 176.437 175.900 0.018 0.000 1.140 71 Y CA -0.297 57.831 58.100 0.048 0.000 1.166 71 Y CB 1.701 40.184 38.460 0.039 0.000 1.249 71 Y HN 0.489 nan 8.280 nan 0.000 0.479 72 K N 2.217 122.716 120.400 0.165 0.000 2.334 72 K HA 0.506 4.826 4.320 -0.000 0.000 0.265 72 K C -1.484 175.140 176.600 0.039 0.000 1.039 72 K CA -0.484 55.846 56.287 0.071 0.000 0.920 72 K CB 1.299 33.822 32.500 0.038 0.000 1.160 72 K HN 0.323 nan 8.250 nan 0.000 0.451 73 V N 3.058 122.959 119.914 -0.021 0.000 2.435 73 V HA 0.168 4.288 4.120 -0.000 0.000 0.290 73 V C -0.333 175.683 176.094 -0.129 0.000 1.030 73 V CA -0.950 61.294 62.300 -0.093 0.000 0.881 73 V CB 1.668 33.394 31.823 -0.162 0.000 0.983 73 V HN 0.621 nan 8.190 nan 0.000 0.445 74 D N 4.753 125.082 120.400 -0.119 0.000 2.225 74 D HA 0.665 5.305 4.640 -0.000 0.000 0.248 74 D C -0.031 176.176 176.300 -0.155 0.000 1.096 74 D CA 0.127 54.052 54.000 -0.125 0.000 0.863 74 D CB 1.731 42.479 40.800 -0.085 0.000 1.156 74 D HN 0.607 nan 8.370 nan 0.000 0.450 75 I N -2.457 118.003 120.570 -0.184 0.000 3.354 75 I HA 0.678 4.848 4.170 -0.000 0.000 0.316 75 I C -1.254 174.775 176.117 -0.148 0.000 1.182 75 I CA -1.169 60.019 61.300 -0.186 0.000 0.942 75 I CB 2.121 39.953 38.000 -0.281 0.000 1.299 75 I HN -0.032 nan 8.210 nan 0.000 0.473 76 V N 1.953 121.799 119.914 -0.112 0.000 2.419 76 V HA 0.285 4.404 4.120 -0.000 0.000 0.287 76 V C -1.074 174.996 176.094 -0.040 0.000 1.017 76 V CA -0.184 62.074 62.300 -0.070 0.000 0.844 76 V CB 1.027 32.823 31.823 -0.045 0.000 1.011 76 V HN 0.722 nan 8.190 nan 0.000 0.429 77 D N 4.015 124.401 120.400 -0.023 0.000 2.352 77 D HA 0.472 5.112 4.640 -0.000 0.000 0.245 77 D C 1.140 177.464 176.300 0.039 0.000 1.224 77 D CA 1.773 55.806 54.000 0.055 0.000 0.879 77 D CB 1.107 41.986 40.800 0.132 0.000 1.057 77 D HN 0.776 nan 8.370 nan 0.000 0.491 78 G N 4.035 112.856 108.800 0.035 0.000 2.815 78 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.326 78 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.326 78 G C 0.957 175.862 174.900 0.009 0.000 1.191 78 G CA 0.519 45.632 45.100 0.022 0.000 0.965 78 G HN 0.873 nan 8.290 nan 0.000 0.564 79 G N 0.301 109.105 108.800 0.007 0.000 3.228 79 G HA2 0.479 4.439 3.960 -0.000 0.000 0.245 79 G HA3 0.479 4.439 3.960 -0.000 0.000 0.245 79 G C 0.459 175.356 174.900 -0.005 0.000 1.051 79 G CA 1.089 46.189 45.100 -0.000 0.000 0.809 79 G HN 0.682 nan 8.290 nan 0.000 0.531 80 K N 1.549 121.947 120.400 -0.002 0.000 2.185 80 K HA 0.331 4.651 4.320 -0.000 0.000 0.269 80 K C -0.412 176.173 176.600 -0.025 0.000 0.987 80 K CA -0.423 55.859 56.287 -0.008 0.000 0.865 80 K CB 1.062 33.564 32.500 0.003 0.000 1.090 80 K HN 0.126 nan 8.250 nan 0.000 0.450 81 E N 3.591 123.772 120.200 -0.033 0.000 2.338 81 E HA 0.130 4.480 4.350 -0.000 0.000 0.272 81 E C -0.786 175.774 176.600 -0.066 0.000 1.029 81 E CA 0.067 56.435 56.400 -0.053 0.000 0.872 81 E CB 1.184 30.857 29.700 -0.044 0.000 1.015 81 E HN 0.344 nan 8.360 nan 0.000 0.417 82 K N 1.392 121.726 120.400 -0.111 0.000 2.508 82 K HA 0.398 4.718 4.320 -0.000 0.000 0.260 82 K C -1.021 175.483 176.600 -0.161 0.000 0.949 82 K CA -0.763 55.444 56.287 -0.133 0.000 0.834 82 K CB 2.357 34.742 32.500 -0.192 0.000 1.365 82 K HN 0.284 nan 8.250 nan 0.000 0.437 83 T N 2.079 116.559 114.554 -0.123 0.000 2.779 83 T HA 0.496 4.846 4.350 -0.000 0.000 0.280 83 T C -0.249 174.385 174.700 -0.111 0.000 0.987 83 T CA -0.532 61.505 62.100 -0.105 0.000 0.966 83 T CB 0.410 69.246 68.868 -0.052 0.000 0.933 83 T HN 0.309 nan 8.240 nan 0.000 0.442 84 I N 4.099 124.588 120.570 -0.134 0.000 2.378 84 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 84 I C -0.341 175.777 176.117 0.001 0.000 0.992 84 I CA -1.067 60.175 61.300 -0.095 0.000 1.154 84 I CB 1.567 39.423 38.000 -0.240 0.000 1.315 84 I HN 0.348 nan 8.210 nan 0.000 0.448 85 I N 7.069 127.682 120.570 0.072 0.000 2.352 85 I HA 0.363 4.532 4.170 -0.000 0.000 0.290 85 I C -0.067 176.155 176.117 0.175 0.000 1.036 85 I CA -0.165 61.198 61.300 0.106 0.000 1.336 85 I CB 1.130 39.187 38.000 0.095 0.000 1.407 85 I HN 0.255 nan 8.210 nan 0.000 0.497 86 V N 6.478 126.514 119.914 0.204 0.000 2.924 86 V HA 0.480 4.600 4.120 -0.000 0.000 0.300 86 V C -0.068 176.222 176.094 0.327 0.000 1.227 86 V CA -0.433 62.045 62.300 0.296 0.000 0.954 86 V CB 2.532 34.567 31.823 0.354 0.000 1.055 86 V HN 0.926 nan 8.190 nan 0.000 0.429 87 T N 3.535 118.299 114.554 0.349 0.000 2.882 87 T HA 0.617 4.967 4.350 -0.000 0.000 0.287 87 T C 1.401 176.293 174.700 0.320 0.000 1.014 87 T CA 0.192 62.491 62.100 0.332 0.000 1.049 87 T CB 1.618 70.629 68.868 0.238 0.000 1.001 87 T HN 1.613 nan 8.240 nan 0.000 0.525 88 A N 1.690 124.727 122.820 0.362 0.000 1.986 88 A HA 0.073 4.393 4.320 -0.000 0.000 0.220 88 A C 2.635 180.308 177.584 0.148 0.000 1.171 88 A CA 1.927 54.159 52.037 0.325 0.000 0.640 88 A CB -1.572 17.680 19.000 0.419 0.000 0.811 88 A HN 1.353 nan 8.150 nan 0.000 0.451 89 A N -1.191 121.631 122.820 0.003 0.000 2.042 89 A HA -0.216 4.104 4.320 -0.000 0.000 0.222 89 A C 1.657 179.026 177.584 -0.358 0.000 1.167 89 A CA 1.672 53.570 52.037 -0.230 0.000 0.649 89 A CB -0.727 18.023 19.000 -0.417 0.000 0.809 89 A HN 0.716 nan 8.150 nan 0.000 0.457 90 H N -1.860 117.298 119.070 0.147 0.000 2.528 90 H HA 0.474 5.030 4.556 -0.000 0.000 0.282 90 H C -0.370 175.068 175.328 0.184 0.000 1.097 90 H CA -0.119 56.033 56.048 0.174 0.000 1.121 90 H CB -0.036 29.853 29.762 0.211 0.000 1.590 90 H HN 0.319 nan 8.280 nan 0.000 0.553 91 L N 1.079 122.392 121.223 0.149 0.000 2.323 91 L HA 0.583 4.923 4.340 -0.000 0.000 0.265 91 L C -0.089 176.815 176.870 0.057 0.000 1.012 91 L CA -1.009 53.828 54.840 -0.004 0.000 0.820 91 L CB 2.038 43.901 42.059 -0.327 0.000 1.334 91 L HN -0.111 nan 8.230 nan 0.000 0.427 92 R N 1.454 121.958 120.500 0.006 0.000 2.584 92 R HA 0.420 4.760 4.340 -0.000 0.000 0.276 92 R C -1.025 175.300 176.300 0.042 0.000 1.046 92 R CA -0.914 55.264 56.100 0.129 0.000 0.906 92 R CB 2.315 32.719 30.300 0.174 0.000 1.215 92 R HN 0.595 nan 8.270 nan 0.000 0.449 93 R N 1.379 121.986 120.500 0.178 0.000 2.623 93 R HA 0.008 4.347 4.340 -0.000 0.000 0.271 93 R C 0.391 176.644 176.300 -0.079 0.000 1.043 93 R CA 0.133 56.281 56.100 0.080 0.000 1.083 93 R CB 0.685 31.084 30.300 0.164 0.000 0.974 93 R HN 0.482 nan 8.270 nan 0.000 0.436 94 Q N 2.630 122.275 119.800 -0.259 0.000 2.288 94 Q HA 0.059 4.399 4.340 -0.000 0.000 0.254 94 Q C -0.743 175.231 176.000 -0.045 0.000 0.932 94 Q CA -0.062 55.548 55.803 -0.321 0.000 0.902 94 Q CB 0.779 29.247 28.738 -0.450 0.000 1.203 94 Q HN 0.559 nan 8.270 nan 0.000 0.415 95 E N 0.000 120.241 120.200 0.068 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.435 56.400 0.059 0.000 0.976 95 E CB 0.000 29.716 29.700 0.026 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440