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_A DATA FIRST_RESID 1 DATA SEQUENCE MQLAKVLGTV VSTSKTPNLT GVKLLLVQFL DTKGQPLERY EVAGDVVGAG DATA SEQUENCE LNEWVLVARG SAARKERGNG DRPLDAMVVG IIDTVNVASG SLYNKR 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 0.000 176.220 176.300 -0.133 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.072 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 2 Q N 1.662 121.356 119.800 -0.177 0.000 2.342 2 Q HA 0.700 5.040 4.340 0.000 0.000 0.267 2 Q C -1.432 174.478 176.000 -0.149 0.000 1.038 2 Q CA -0.669 54.952 55.803 -0.303 0.000 0.832 2 Q CB 2.584 30.820 28.738 -0.837 0.000 1.323 2 Q HN 0.628 nan 8.270 nan 0.000 0.448 3 L N 1.209 122.336 121.223 -0.159 0.000 2.349 3 L HA 0.694 5.034 4.340 0.000 0.000 0.275 3 L C 0.048 176.838 176.870 -0.134 0.000 1.115 3 L CA -0.287 54.473 54.840 -0.133 0.000 0.820 3 L CB 0.936 42.898 42.059 -0.163 0.000 1.135 3 L HN 0.647 nan 8.230 nan 0.000 0.445 4 A N 3.284 126.017 122.820 -0.146 0.000 2.606 4 A HA 0.670 4.990 4.320 0.000 0.000 0.293 4 A C -1.353 176.078 177.584 -0.255 0.000 1.082 4 A CA -0.761 51.214 52.037 -0.103 0.000 0.685 4 A CB 1.764 20.843 19.000 0.131 0.000 1.284 4 A HN 0.606 nan 8.150 nan 0.000 0.408 5 K N 0.827 121.077 120.400 -0.251 0.000 2.221 5 K HA 0.635 4.955 4.320 0.000 0.000 0.258 5 K C -1.173 175.387 176.600 -0.066 0.000 0.944 5 K CA -0.503 55.670 56.287 -0.190 0.000 0.823 5 K CB 1.727 34.100 32.500 -0.212 0.000 1.113 5 K HN 0.467 nan 8.250 nan 0.000 0.431 6 V N 6.470 126.382 119.914 -0.003 0.000 2.439 6 V HA 0.024 4.144 4.120 0.000 0.000 0.271 6 V C 0.719 176.810 176.094 -0.006 0.000 1.040 6 V CA -0.109 62.192 62.300 0.001 0.000 1.002 6 V CB 0.899 32.737 31.823 0.026 0.000 1.000 6 V HN 0.795 nan 8.190 nan 0.000 0.477 7 L N 4.407 125.611 121.223 -0.032 0.000 2.221 7 L HA 0.525 4.865 4.340 0.000 0.000 0.202 7 L C 1.154 178.003 176.870 -0.034 0.000 1.074 7 L CA 1.673 56.489 54.840 -0.039 0.000 0.795 7 L CB -0.502 41.514 42.059 -0.073 0.000 0.960 7 L HN 0.838 nan 8.230 nan 0.000 0.458 8 G N -2.127 106.650 108.800 -0.038 0.000 2.494 8 G HA2 0.454 4.414 3.960 0.000 0.000 0.308 8 G HA3 0.454 4.414 3.960 0.000 0.000 0.308 8 G C -1.326 173.557 174.900 -0.028 0.000 1.263 8 G CA 0.237 45.318 45.100 -0.032 0.000 0.840 8 G HN 0.030 nan 8.290 nan 0.000 0.479 9 T N -2.383 112.156 114.554 -0.026 0.000 2.908 9 T HA 0.695 5.045 4.350 0.000 0.000 0.290 9 T C -1.190 173.494 174.700 -0.027 0.000 1.034 9 T CA -0.684 61.404 62.100 -0.020 0.000 1.010 9 T CB 1.913 70.775 68.868 -0.010 0.000 1.068 9 T HN 0.894 nan 8.240 nan 0.000 0.481 10 V N 3.151 123.053 119.914 -0.021 0.000 2.378 10 V HA 0.514 4.634 4.120 0.000 0.000 0.288 10 V C -0.379 175.707 176.094 -0.013 0.000 1.016 10 V CA -0.671 61.616 62.300 -0.022 0.000 0.840 10 V CB 1.551 33.361 31.823 -0.021 0.000 0.994 10 V HN 0.896 nan 8.190 nan 0.000 0.431 11 V N 4.611 124.517 119.914 -0.014 0.000 2.398 11 V HA 0.606 4.726 4.120 0.000 0.000 0.286 11 V C 0.120 176.210 176.094 -0.008 0.000 1.026 11 V CA -0.058 62.236 62.300 -0.009 0.000 0.868 11 V CB 1.866 33.684 31.823 -0.009 0.000 0.982 11 V HN 0.840 nan 8.190 nan 0.000 0.443 12 S N 2.615 118.312 115.700 -0.005 0.000 2.672 12 S HA 0.459 4.929 4.470 0.000 0.000 0.291 12 S C 0.696 175.295 174.600 -0.002 0.000 1.145 12 S CA 0.123 58.321 58.200 -0.003 0.000 1.013 12 S CB 1.843 65.042 63.200 -0.001 0.000 1.017 12 S HN 0.934 nan 8.310 nan 0.000 0.487 13 T N 0.943 115.495 114.554 -0.002 0.000 3.042 13 T HA 0.229 4.580 4.350 0.000 0.000 0.245 13 T C 0.562 175.262 174.700 -0.001 0.000 1.029 13 T CA 0.093 62.192 62.100 -0.001 0.000 1.120 13 T CB -0.198 68.669 68.868 -0.002 0.000 0.917 13 T HN 0.438 nan 8.240 nan 0.000 0.467 14 S N 2.944 118.644 115.700 -0.001 0.000 2.473 14 S HA 0.489 4.959 4.470 0.000 0.000 0.312 14 S C -0.199 174.401 174.600 0.000 0.000 1.087 14 S CA -0.863 57.337 58.200 -0.000 0.000 1.077 14 S CB -0.014 63.185 63.200 -0.001 0.000 1.065 14 S HN 0.726 nan 8.310 nan 0.000 0.510 15 K N -0.037 120.364 120.400 0.001 0.000 2.533 15 K HA 0.496 4.816 4.320 0.000 0.000 0.284 15 K C -0.841 175.761 176.600 0.002 0.000 1.025 15 K CA -1.116 55.172 56.287 0.002 0.000 0.900 15 K CB 0.347 32.848 32.500 0.002 0.000 1.519 15 K HN 0.309 nan 8.250 nan 0.000 0.432 16 T N -1.046 113.510 114.554 0.002 0.000 2.926 16 T HA 0.129 4.479 4.350 0.000 0.000 0.307 16 T C -1.917 172.785 174.700 0.003 0.000 1.059 16 T CA -1.182 60.919 62.100 0.002 0.000 1.122 16 T CB 0.482 69.352 68.868 0.003 0.000 0.972 16 T HN 0.334 nan 8.240 nan 0.000 0.545 17 P HA -0.094 nan 4.420 nan 0.000 0.220 17 P C 0.655 177.957 177.300 0.003 0.000 1.144 17 P CA 0.931 64.033 63.100 0.002 0.000 0.800 17 P CB -0.180 31.521 31.700 0.002 0.000 0.772 18 N N -1.670 117.032 118.700 0.003 0.000 2.461 18 N HA 0.000 4.741 4.740 0.000 0.000 0.188 18 N C 0.830 176.343 175.510 0.004 0.000 1.134 18 N CA 0.345 53.398 53.050 0.004 0.000 0.878 18 N CB -0.341 38.148 38.487 0.004 0.000 0.972 18 N HN 0.073 nan 8.380 nan 0.000 0.456 19 L N 0.291 121.517 121.223 0.004 0.000 2.808 19 L HA 0.217 4.558 4.340 0.000 0.000 0.246 19 L C 0.091 176.964 176.870 0.004 0.000 1.153 19 L CA 0.110 54.953 54.840 0.005 0.000 0.956 19 L CB -0.453 41.609 42.059 0.005 0.000 1.270 19 L HN 0.064 nan 8.230 nan 0.000 0.528 20 T N -2.898 111.658 114.554 0.004 0.000 2.869 20 T HA 0.519 4.869 4.350 0.000 0.000 0.295 20 T C 1.199 175.902 174.700 0.004 0.000 0.987 20 T CA 0.004 62.107 62.100 0.004 0.000 1.109 20 T CB 1.330 70.200 68.868 0.003 0.000 0.932 20 T HN 0.427 nan 8.240 nan 0.000 0.518 21 G N 1.507 110.309 108.800 0.004 0.000 2.157 21 G HA2 -0.207 3.753 3.960 0.000 0.000 0.248 21 G HA3 -0.207 3.753 3.960 0.000 0.000 0.248 21 G C 0.008 174.912 174.900 0.006 0.000 0.979 21 G CA -0.095 45.008 45.100 0.005 0.000 0.650 21 G HN 1.018 nan 8.290 nan 0.000 0.529 22 V N 1.146 121.064 119.914 0.006 0.000 2.370 22 V HA 0.544 4.664 4.120 0.000 0.000 0.279 22 V C 0.603 176.702 176.094 0.007 0.000 1.029 22 V CA -0.685 61.619 62.300 0.008 0.000 0.870 22 V CB 1.614 33.442 31.823 0.008 0.000 0.984 22 V HN 0.410 nan 8.190 nan 0.000 0.451 23 K N 6.153 126.558 120.400 0.008 0.000 2.339 23 K HA 0.383 4.703 4.320 0.000 0.000 0.286 23 K C -0.925 175.679 176.600 0.008 0.000 1.050 23 K CA 0.227 56.519 56.287 0.008 0.000 0.956 23 K CB 0.289 32.794 32.500 0.009 0.000 0.990 23 K HN 0.595 nan 8.250 nan 0.000 0.475 24 L N 6.438 127.664 121.223 0.005 0.000 2.276 24 L HA 0.416 4.756 4.340 0.000 0.000 0.286 24 L C -0.495 176.375 176.870 0.000 0.000 1.024 24 L CA -0.719 54.124 54.840 0.004 0.000 0.826 24 L CB 0.654 42.715 42.059 0.003 0.000 1.211 24 L HN 0.477 nan 8.230 nan 0.000 0.422 25 L N 4.112 125.337 121.223 0.002 0.000 2.317 25 L HA 0.437 4.777 4.340 0.000 0.000 0.281 25 L C -0.397 176.466 176.870 -0.012 0.000 1.024 25 L CA -0.854 53.984 54.840 -0.004 0.000 0.810 25 L CB 2.298 44.359 42.059 0.004 0.000 1.240 25 L HN 0.424 nan 8.230 nan 0.000 0.427 26 L N 5.569 126.773 121.223 -0.032 0.000 2.283 26 L HA 0.380 4.720 4.340 0.000 0.000 0.287 26 L C -0.384 176.450 176.870 -0.061 0.000 1.073 26 L CA -0.150 54.657 54.840 -0.055 0.000 0.822 26 L CB 1.038 43.035 42.059 -0.103 0.000 1.186 26 L HN 0.330 nan 8.230 nan 0.000 0.436 27 V N 2.879 122.754 119.914 -0.066 0.000 2.378 27 V HA 0.509 4.629 4.120 0.000 0.000 0.288 27 V C -0.227 175.765 176.094 -0.169 0.000 1.016 27 V CA -0.779 61.468 62.300 -0.088 0.000 0.840 27 V CB 1.032 32.825 31.823 -0.049 0.000 0.994 27 V HN 0.867 nan 8.190 nan 0.000 0.431 28 Q N 4.036 123.754 119.800 -0.136 0.000 2.286 28 Q HA 0.467 4.808 4.340 0.000 0.000 0.257 28 Q C -0.864 175.086 176.000 -0.083 0.000 0.941 28 Q CA -0.416 55.306 55.803 -0.135 0.000 0.912 28 Q CB 0.822 29.506 28.738 -0.089 0.000 1.192 28 Q HN 0.771 nan 8.270 nan 0.000 0.410 29 F N 3.058 122.975 119.950 -0.056 0.000 2.450 29 F HA 0.171 4.698 4.527 0.000 0.000 0.339 29 F C -0.081 175.619 175.800 -0.166 0.000 1.146 29 F CA -0.892 57.039 58.000 -0.115 0.000 1.267 29 F CB 0.581 39.531 39.000 -0.083 0.000 1.178 29 F HN 0.392 nan 8.300 nan 0.000 0.585 30 L N 2.008 123.217 121.223 -0.022 0.000 2.342 30 L HA 0.298 4.639 4.340 0.000 0.000 0.271 30 L C -0.143 176.640 176.870 -0.145 0.000 1.008 30 L CA -0.658 54.067 54.840 -0.193 0.000 0.818 30 L CB 1.422 43.182 42.059 -0.498 0.000 1.296 30 L HN 0.565 nan 8.230 nan 0.000 0.427 31 D N -1.099 119.237 120.400 -0.107 0.000 2.469 31 D HA 0.150 4.790 4.640 0.000 0.000 0.278 31 D C 1.055 177.321 176.300 -0.056 0.000 1.231 31 D CA 0.263 54.220 54.000 -0.071 0.000 1.075 31 D CB 0.052 40.831 40.800 -0.035 0.000 1.121 31 D HN 0.611 nan 8.370 nan 0.000 0.571 32 T N -3.527 111.013 114.554 -0.023 0.000 3.072 32 T HA -0.026 4.324 4.350 0.000 0.000 0.266 32 T C 1.005 175.733 174.700 0.047 0.000 1.127 32 T CA 0.585 62.691 62.100 0.009 0.000 1.107 32 T CB -0.328 68.545 68.868 0.009 0.000 0.910 32 T HN 0.387 nan 8.240 nan 0.000 0.513 33 K N 0.858 121.284 120.400 0.044 0.000 2.493 33 K HA 0.424 4.744 4.320 0.000 0.000 0.207 33 K C 1.220 177.892 176.600 0.121 0.000 1.033 33 K CA 0.044 56.377 56.287 0.078 0.000 1.161 33 K CB 0.245 32.779 32.500 0.057 0.000 0.873 33 K HN 0.390 nan 8.250 nan 0.000 0.491 34 G N 1.606 110.477 108.800 0.119 0.000 2.203 34 G HA2 -0.302 3.658 3.960 0.000 0.000 0.263 34 G HA3 -0.302 3.658 3.960 0.000 0.000 0.263 34 G C -0.064 174.858 174.900 0.036 0.000 1.012 34 G CA 0.358 45.549 45.100 0.151 0.000 0.749 34 G HN 0.320 nan 8.290 nan 0.000 0.512 35 Q N 0.331 120.129 119.800 -0.004 0.000 2.235 35 Q HA 0.565 4.905 4.340 0.000 0.000 0.256 35 Q C -2.118 173.850 176.000 -0.053 0.000 0.951 35 Q CA -2.146 53.654 55.803 -0.004 0.000 0.890 35 Q CB 1.858 30.608 28.738 0.019 0.000 1.279 35 Q HN 0.233 nan 8.270 nan 0.000 0.444 36 P HA 0.075 nan 4.420 nan 0.000 0.276 36 P C -0.849 176.445 177.300 -0.010 0.000 1.243 36 P CA 0.203 63.277 63.100 -0.043 0.000 0.768 36 P CB 0.674 32.356 31.700 -0.030 0.000 0.856 37 L N 2.202 123.432 121.223 0.012 0.000 2.376 37 L HA 0.308 4.648 4.340 0.000 0.000 0.267 37 L C 2.158 179.061 176.870 0.055 0.000 1.035 37 L CA -0.583 54.283 54.840 0.043 0.000 0.800 37 L CB 0.802 42.906 42.059 0.075 0.000 1.290 37 L HN 0.388 nan 8.230 nan 0.000 0.462 38 E N 0.282 120.519 120.200 0.062 0.000 2.076 38 E HA -0.042 4.308 4.350 0.000 0.000 0.190 38 E C 0.482 177.147 176.600 0.109 0.000 0.979 38 E CA 0.154 56.596 56.400 0.071 0.000 0.807 38 E CB 0.409 30.143 29.700 0.057 0.000 0.761 38 E HN 0.321 nan 8.360 nan 0.000 0.454 39 R N 0.785 121.350 120.500 0.107 0.000 2.583 39 R HA -0.029 4.311 4.340 0.000 0.000 0.274 39 R C -0.379 175.873 176.300 -0.081 0.000 0.998 39 R CA 0.619 56.769 56.100 0.082 0.000 1.081 39 R CB 0.140 30.608 30.300 0.280 0.000 0.940 39 R HN 0.224 nan 8.270 nan 0.000 0.413 40 Y N -1.321 118.726 120.300 -0.422 0.000 2.728 40 Y HA 0.649 5.199 4.550 0.000 0.000 0.330 40 Y C -0.889 174.566 175.900 -0.742 0.000 1.234 40 Y CA -1.163 56.505 58.100 -0.719 0.000 1.070 40 Y CB 1.589 39.836 38.460 -0.356 0.000 1.300 40 Y HN 0.286 nan 8.280 nan 0.000 0.467 41 E N 0.407 120.380 120.200 -0.379 0.000 2.366 41 E HA 0.401 4.751 4.350 0.000 0.000 0.278 41 E C -1.738 174.906 176.600 0.073 0.000 0.923 41 E CA -0.851 55.435 56.400 -0.189 0.000 0.761 41 E CB 2.981 32.570 29.700 -0.184 0.000 1.231 41 E HN 0.588 nan 8.360 nan 0.000 0.443 42 V N 1.830 121.812 119.914 0.113 0.000 2.353 42 V HA 0.507 4.627 4.120 0.000 0.000 0.264 42 V C 0.163 176.273 176.094 0.025 0.000 1.049 42 V CA -0.278 62.062 62.300 0.066 0.000 0.896 42 V CB 0.615 32.481 31.823 0.072 0.000 1.025 42 V HN 0.670 nan 8.190 nan 0.000 0.475 43 A N 4.222 127.050 122.820 0.014 0.000 2.337 43 A HA 0.865 5.185 4.320 0.000 0.000 0.331 43 A C 0.476 178.070 177.584 0.017 0.000 1.137 43 A CA -0.211 51.836 52.037 0.018 0.000 0.807 43 A CB 1.314 20.330 19.000 0.026 0.000 1.250 43 A HN 0.890 nan 8.150 nan 0.000 0.468 44 G N 0.145 108.956 108.800 0.019 0.000 2.415 44 G HA2 0.460 4.420 3.960 0.000 0.000 0.269 44 G HA3 0.460 4.420 3.960 0.000 0.000 0.269 44 G C -0.973 173.940 174.900 0.020 0.000 1.209 44 G CA -0.063 45.047 45.100 0.017 0.000 0.835 44 G HN 0.684 nan 8.290 nan 0.000 0.534 45 D N 0.883 121.295 120.400 0.019 0.000 2.425 45 D HA 0.401 5.041 4.640 0.000 0.000 0.240 45 D C 0.407 176.719 176.300 0.021 0.000 1.080 45 D CA -0.513 53.500 54.000 0.022 0.000 0.836 45 D CB 1.895 42.708 40.800 0.021 0.000 1.125 45 D HN 0.014 nan 8.370 nan 0.000 0.525 46 V N 3.497 123.424 119.914 0.023 0.000 3.477 46 V HA 0.103 4.223 4.120 0.000 0.000 0.297 46 V C 1.123 177.231 176.094 0.023 0.000 1.433 46 V CA 0.086 62.399 62.300 0.021 0.000 1.052 46 V CB 1.015 32.850 31.823 0.020 0.000 0.895 46 V HN 0.541 nan 8.190 nan 0.000 0.438 47 V N -0.041 119.889 119.914 0.027 0.000 3.572 47 V HA 0.474 4.594 4.120 0.000 0.000 0.260 47 V C 1.347 177.460 176.094 0.030 0.000 1.324 47 V CA 1.072 63.390 62.300 0.030 0.000 1.068 47 V CB 0.911 32.755 31.823 0.036 0.000 0.837 47 V HN 0.612 nan 8.190 nan 0.000 0.450 48 G N 1.276 110.094 108.800 0.029 0.000 2.325 48 G HA2 0.000 3.960 3.960 0.000 0.000 0.248 48 G HA3 0.000 3.960 3.960 0.000 0.000 0.248 48 G C 0.027 174.947 174.900 0.035 0.000 1.108 48 G CA 0.159 45.276 45.100 0.028 0.000 0.881 48 G HN 0.989 nan 8.290 nan 0.000 0.494 49 A N -0.506 122.337 122.820 0.039 0.000 2.302 49 A HA 0.959 5.279 4.320 0.000 0.000 0.285 49 A C 0.934 178.544 177.584 0.043 0.000 1.105 49 A CA 0.530 52.596 52.037 0.048 0.000 0.816 49 A CB 1.287 20.320 19.000 0.054 0.000 1.067 49 A HN 1.910 nan 8.150 nan 0.000 0.489 50 G N -0.481 108.351 108.800 0.052 0.000 2.630 50 G HA2 0.535 4.495 3.960 0.000 0.000 0.296 50 G HA3 0.535 4.495 3.960 0.000 0.000 0.296 50 G C -0.684 174.247 174.900 0.053 0.000 1.285 50 G CA -0.904 44.224 45.100 0.045 0.000 0.958 50 G HN 0.911 nan 8.290 nan 0.000 0.479 51 L N 1.164 122.412 121.223 0.042 0.000 2.653 51 L HA -0.033 4.307 4.340 0.000 0.000 0.288 51 L C 1.041 177.952 176.870 0.068 0.000 1.243 51 L CA 1.154 56.020 54.840 0.043 0.000 0.906 51 L CB -0.106 41.971 42.059 0.031 0.000 1.154 51 L HN 0.765 nan 8.230 nan 0.000 0.498 52 N N 0.957 119.703 118.700 0.078 0.000 2.955 52 N HA -0.214 4.526 4.740 0.000 0.000 0.230 52 N C -0.194 175.443 175.510 0.213 0.000 0.891 52 N CA 1.427 54.554 53.050 0.127 0.000 1.002 52 N CB -0.942 37.613 38.487 0.115 0.000 1.063 52 N HN 0.777 nan 8.380 nan 0.000 0.601 53 E N -0.355 119.955 120.200 0.182 0.000 2.383 53 E HA 0.033 4.383 4.350 0.000 0.000 0.264 53 E C -0.127 176.659 176.600 0.309 0.000 1.050 53 E CA -0.160 56.383 56.400 0.238 0.000 0.896 53 E CB 0.361 30.157 29.700 0.159 0.000 0.982 53 E HN 0.085 nan 8.360 nan 0.000 0.424 54 W N 2.678 123.965 121.300 -0.022 0.000 2.315 54 W HA 0.306 4.966 4.660 0.000 0.000 0.316 54 W C -0.042 176.455 176.519 -0.037 0.000 1.211 54 W CA -0.439 56.828 57.345 -0.129 0.000 1.201 54 W CB 0.591 29.786 29.460 -0.442 0.000 1.184 54 W HN 0.199 nan 8.180 nan 0.000 0.544 55 V N 1.704 121.699 119.914 0.136 0.000 3.159 55 V HA 0.641 4.761 4.120 0.000 0.000 0.308 55 V C -1.207 174.930 176.094 0.072 0.000 1.190 55 V CA -1.629 60.734 62.300 0.105 0.000 1.037 55 V CB 1.924 33.795 31.823 0.080 0.000 1.060 55 V HN 0.321 nan 8.190 nan 0.000 0.437 56 L N 2.367 123.633 121.223 0.072 0.000 2.272 56 L HA 0.646 4.986 4.340 0.000 0.000 0.289 56 L C -0.731 176.174 176.870 0.059 0.000 1.032 56 L CA -0.773 54.099 54.840 0.053 0.000 0.810 56 L CB 1.725 43.812 42.059 0.048 0.000 1.205 56 L HN 0.574 nan 8.230 nan 0.000 0.422 57 V N 3.096 123.050 119.914 0.066 0.000 2.357 57 V HA 0.478 4.598 4.120 0.000 0.000 0.284 57 V C 0.454 176.585 176.094 0.061 0.000 1.018 57 V CA -0.607 61.756 62.300 0.105 0.000 0.841 57 V CB 1.409 33.399 31.823 0.278 0.000 0.991 57 V HN 0.841 nan 8.190 nan 0.000 0.437 58 A N 5.624 128.475 122.820 0.051 0.000 2.320 58 A HA 0.785 5.105 4.320 0.000 0.000 0.287 58 A C 0.071 177.680 177.584 0.042 0.000 1.181 58 A CA -0.408 51.647 52.037 0.029 0.000 0.831 58 A CB 0.431 19.444 19.000 0.022 0.000 1.102 58 A HN 0.823 nan 8.150 nan 0.000 0.513 59 R N 1.041 121.557 120.500 0.027 0.000 2.674 59 R HA 0.690 5.030 4.340 0.000 0.000 0.266 59 R C 1.092 177.400 176.300 0.014 0.000 1.016 59 R CA 1.033 57.153 56.100 0.032 0.000 1.062 59 R CB 1.244 31.561 30.300 0.027 0.000 1.142 59 R HN 1.655 nan 8.270 nan 0.000 0.517 60 G N 0.090 108.898 108.800 0.014 0.000 2.575 60 G HA2 -0.359 3.601 3.960 0.000 0.000 0.267 60 G HA3 -0.359 3.601 3.960 0.000 0.000 0.267 60 G C 0.675 175.578 174.900 0.006 0.000 1.264 60 G CA 0.281 45.384 45.100 0.006 0.000 0.935 60 G HN 0.778 nan 8.290 nan 0.000 0.568 61 S N -0.122 115.580 115.700 0.003 0.000 2.500 61 S HA 0.174 4.644 4.470 0.000 0.000 0.239 61 S C 2.527 177.130 174.600 0.005 0.000 0.989 61 S CA 1.763 59.965 58.200 0.003 0.000 0.951 61 S CB -0.395 62.806 63.200 0.001 0.000 0.759 61 S HN 2.102 nan 8.310 nan 0.000 0.523 62 A N 1.965 124.787 122.820 0.005 0.000 1.933 62 A HA 0.303 4.623 4.320 0.000 0.000 0.218 62 A C 2.448 180.039 177.584 0.010 0.000 1.175 62 A CA 1.406 53.447 52.037 0.006 0.000 0.628 62 A CB -1.342 17.661 19.000 0.005 0.000 0.814 62 A HN 0.906 nan 8.150 nan 0.000 0.444 63 A N -0.737 122.091 122.820 0.013 0.000 2.225 63 A HA -0.057 4.263 4.320 0.000 0.000 0.215 63 A C 1.915 179.507 177.584 0.013 0.000 1.164 63 A CA 1.023 53.070 52.037 0.017 0.000 0.710 63 A CB -0.331 18.681 19.000 0.021 0.000 0.780 63 A HN 0.514 nan 8.150 nan 0.000 0.473 64 R N -0.858 119.648 120.500 0.010 0.000 2.507 64 R HA 0.148 4.488 4.340 0.000 0.000 0.298 64 R C 0.258 176.563 176.300 0.008 0.000 0.999 64 R CA -0.142 55.963 56.100 0.009 0.000 1.082 64 R CB 0.307 30.611 30.300 0.007 0.000 1.246 64 R HN 0.148 nan 8.270 nan 0.000 0.553 65 K N 0.825 121.230 120.400 0.009 0.000 2.446 65 K HA 0.128 4.448 4.320 0.000 0.000 0.203 65 K C 0.196 176.802 176.600 0.009 0.000 1.027 65 K CA 0.157 56.448 56.287 0.008 0.000 1.166 65 K CB 0.526 33.031 32.500 0.007 0.000 0.869 65 K HN 0.144 nan 8.250 nan 0.000 0.504 66 E N 1.153 121.359 120.200 0.010 0.000 2.250 66 E HA 0.100 4.451 4.350 0.000 0.000 0.265 66 E C 1.067 177.672 176.600 0.009 0.000 1.033 66 E CA -0.335 56.072 56.400 0.010 0.000 0.888 66 E CB 1.262 30.969 29.700 0.012 0.000 1.151 66 E HN -0.165 nan 8.360 nan 0.000 0.412 67 R N 1.968 122.473 120.500 0.009 0.000 2.234 67 R HA -0.219 4.121 4.340 0.000 0.000 0.241 67 R C 1.245 177.549 176.300 0.007 0.000 1.115 67 R CA 2.378 58.483 56.100 0.008 0.000 0.913 67 R CB -1.188 29.116 30.300 0.008 0.000 0.911 67 R HN 0.601 nan 8.270 nan 0.000 0.430 68 G N -0.401 108.403 108.800 0.007 0.000 3.707 68 G HA2 0.046 4.006 3.960 0.000 0.000 0.286 68 G HA3 0.046 4.006 3.960 0.000 0.000 0.286 68 G C 0.294 175.198 174.900 0.007 0.000 1.112 68 G CA -0.345 44.759 45.100 0.007 0.000 0.861 68 G HN 0.302 nan 8.290 nan 0.000 0.534 69 N N 0.364 119.068 118.700 0.007 0.000 2.187 69 N HA 0.052 4.792 4.740 0.000 0.000 0.212 69 N C 2.052 177.566 175.510 0.007 0.000 1.152 69 N CA 0.398 53.452 53.050 0.008 0.000 0.872 69 N CB 1.022 39.515 38.487 0.009 0.000 1.025 69 N HN 0.278 nan 8.380 nan 0.000 0.514 70 G N 0.065 108.868 108.800 0.006 0.000 2.471 70 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 70 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 70 G C 0.814 175.717 174.900 0.004 0.000 1.125 70 G CA 0.556 45.659 45.100 0.005 0.000 0.775 70 G HN 0.141 nan 8.290 nan 0.000 0.548 71 D N -0.868 119.534 120.400 0.004 0.000 2.462 71 D HA 0.207 4.847 4.640 0.000 0.000 0.221 71 D C 0.819 177.121 176.300 0.004 0.000 1.173 71 D CA -0.270 53.732 54.000 0.004 0.000 0.831 71 D CB 0.412 41.215 40.800 0.003 0.000 1.001 71 D HN 0.090 nan 8.370 nan 0.000 0.499 72 R N 0.905 121.408 120.500 0.005 0.000 2.486 72 R HA 0.316 4.657 4.340 0.000 0.000 0.286 72 R C -2.138 174.165 176.300 0.005 0.000 0.999 72 R CA -1.613 54.490 56.100 0.005 0.000 0.993 72 R CB 1.040 31.344 30.300 0.006 0.000 1.084 72 R HN -0.057 nan 8.270 nan 0.000 0.487 73 P HA 0.073 nan 4.420 nan 0.000 0.237 73 P C -0.554 176.749 177.300 0.006 0.000 1.723 73 P CA 0.231 63.334 63.100 0.004 0.000 0.882 73 P CB -0.024 31.678 31.700 0.004 0.000 1.810 74 L N 0.776 122.003 121.223 0.007 0.000 2.260 74 L HA 0.187 4.527 4.340 0.000 0.000 0.289 74 L C 1.249 178.124 176.870 0.009 0.000 1.057 74 L CA -0.158 54.687 54.840 0.009 0.000 0.811 74 L CB 0.773 42.838 42.059 0.011 0.000 1.184 74 L HN -0.133 nan 8.230 nan 0.000 0.429 75 D N 2.025 122.430 120.400 0.009 0.000 2.216 75 D HA 0.153 4.793 4.640 0.000 0.000 0.208 75 D C 0.305 176.616 176.300 0.019 0.000 0.960 75 D CA 0.703 54.709 54.000 0.009 0.000 0.861 75 D CB 0.499 41.301 40.800 0.002 0.000 0.985 75 D HN 0.544 nan 8.370 nan 0.000 0.493 76 A N 0.013 122.847 122.820 0.024 0.000 2.427 76 A HA 0.697 5.017 4.320 0.000 0.000 0.298 76 A C -1.374 176.232 177.584 0.037 0.000 1.036 76 A CA -0.550 51.512 52.037 0.041 0.000 0.701 76 A CB 1.466 20.494 19.000 0.047 0.000 1.250 76 A HN 0.042 nan 8.150 nan 0.000 0.412 77 M N 2.765 122.392 119.600 0.044 0.000 2.393 77 M HA 0.537 5.018 4.480 0.000 0.000 0.299 77 M C -1.610 174.717 176.300 0.046 0.000 1.103 77 M CA -0.522 54.800 55.300 0.037 0.000 0.910 77 M CB 2.073 34.691 32.600 0.029 0.000 1.659 77 M HN 0.378 nan 8.290 nan 0.000 0.445 78 V N 6.219 126.158 119.914 0.042 0.000 2.387 78 V HA 0.195 4.315 4.120 0.000 0.000 0.260 78 V C 0.749 176.868 176.094 0.041 0.000 1.054 78 V CA 0.106 62.434 62.300 0.047 0.000 0.967 78 V CB 0.387 32.236 31.823 0.043 0.000 1.036 78 V HN 0.832 nan 8.190 nan 0.000 0.481 79 V N 2.170 122.109 119.914 0.042 0.000 3.660 79 V HA 0.736 4.857 4.120 0.000 0.000 0.276 79 V C 0.731 176.848 176.094 0.039 0.000 1.317 79 V CA 0.642 62.964 62.300 0.036 0.000 1.097 79 V CB -0.020 31.821 31.823 0.030 0.000 0.863 79 V HN 0.852 nan 8.190 nan 0.000 0.438 80 G N -0.074 108.755 108.800 0.049 0.000 2.519 80 G HA2 0.570 4.530 3.960 0.000 0.000 0.292 80 G HA3 0.570 4.530 3.960 0.000 0.000 0.292 80 G C -1.569 173.376 174.900 0.074 0.000 1.507 80 G CA -0.843 44.290 45.100 0.056 0.000 0.806 80 G HN 0.177 nan 8.290 nan 0.000 0.523 81 I N 0.760 121.379 120.570 0.082 0.000 2.392 81 I HA 0.420 4.590 4.170 0.000 0.000 0.295 81 I C 0.012 176.208 176.117 0.130 0.000 0.985 81 I CA -0.809 60.557 61.300 0.110 0.000 1.221 81 I CB 1.832 39.895 38.000 0.104 0.000 1.366 81 I HN 0.235 nan 8.210 nan 0.000 0.467 82 I N 5.205 125.888 120.570 0.189 0.000 2.371 82 I HA 0.117 4.287 4.170 0.000 0.000 0.290 82 I C 0.198 176.464 176.117 0.249 0.000 1.028 82 I CA 0.009 61.444 61.300 0.224 0.000 1.345 82 I CB 1.001 39.173 38.000 0.288 0.000 1.407 82 I HN 0.622 nan 8.210 nan 0.000 0.501 83 D N 2.378 122.873 120.400 0.158 0.000 2.290 83 D HA 0.019 4.659 4.640 0.000 0.000 0.224 83 D C 0.411 176.724 176.300 0.021 0.000 0.967 83 D CA 0.962 55.004 54.000 0.070 0.000 0.893 83 D CB 0.218 41.032 40.800 0.023 0.000 1.037 83 D HN 0.621 nan 8.370 nan 0.000 0.477 84 T N -1.855 112.744 114.554 0.076 0.000 2.916 84 T HA 0.636 4.986 4.350 0.000 0.000 0.305 84 T C -0.914 173.867 174.700 0.136 0.000 1.119 84 T CA -0.973 61.159 62.100 0.054 0.000 1.008 84 T CB 2.192 71.047 68.868 -0.022 0.000 1.129 84 T HN -0.179 nan 8.240 nan 0.000 0.480 85 V N 2.637 122.649 119.914 0.163 0.000 2.350 85 V HA 0.457 4.577 4.120 0.000 0.000 0.285 85 V C -0.488 175.666 176.094 0.100 0.000 1.014 85 V CA -0.871 61.526 62.300 0.162 0.000 0.831 85 V CB 0.845 32.815 31.823 0.244 0.000 1.000 85 V HN 0.956 nan 8.190 nan 0.000 0.433 86 N N 3.150 121.891 118.700 0.068 0.000 2.444 86 N HA 0.616 5.356 4.740 0.000 0.000 0.262 86 N C -0.164 175.371 175.510 0.042 0.000 0.974 86 N CA -0.499 52.577 53.050 0.043 0.000 0.933 86 N CB 2.311 40.814 38.487 0.026 0.000 1.137 86 N HN 0.629 nan 8.380 nan 0.000 0.498 87 V N -0.099 119.839 119.914 0.041 0.000 3.420 87 V HA 0.726 4.846 4.120 0.000 0.000 0.295 87 V C 1.213 177.322 176.094 0.025 0.000 1.201 87 V CA -0.420 61.901 62.300 0.036 0.000 0.995 87 V CB 0.684 32.534 31.823 0.044 0.000 1.244 87 V HN 0.548 nan 8.190 nan 0.000 0.466 88 A N -0.456 122.377 122.820 0.022 0.000 1.929 88 A HA -0.026 4.294 4.320 0.000 0.000 0.216 88 A C 2.170 179.763 177.584 0.014 0.000 1.176 88 A CA 2.045 54.091 52.037 0.016 0.000 0.628 88 A CB -1.143 17.865 19.000 0.014 0.000 0.816 88 A HN 0.936 nan 8.150 nan 0.000 0.444 89 S N -1.242 114.468 115.700 0.018 0.000 2.423 89 S HA 0.334 4.804 4.470 0.000 0.000 0.231 89 S C 1.131 175.739 174.600 0.013 0.000 1.014 89 S CA 1.020 59.230 58.200 0.016 0.000 0.965 89 S CB -0.168 63.044 63.200 0.020 0.000 0.785 89 S HN 1.378 nan 8.310 nan 0.000 0.495 90 G N 0.200 109.008 108.800 0.014 0.000 2.247 90 G HA2 0.037 3.997 3.960 0.000 0.000 0.229 90 G HA3 0.037 3.997 3.960 0.000 0.000 0.229 90 G C -1.069 173.838 174.900 0.012 0.000 1.345 90 G CA -0.612 44.493 45.100 0.008 0.000 1.100 90 G HN 0.131 nan 8.290 nan 0.000 0.473 91 S N 1.049 116.749 115.700 -0.000 0.000 2.505 91 S HA 0.371 4.841 4.470 0.000 0.000 0.276 91 S C 1.281 175.890 174.600 0.015 0.000 1.274 91 S CA -0.310 57.888 58.200 -0.003 0.000 1.053 91 S CB 1.294 64.468 63.200 -0.044 0.000 0.919 91 S HN 0.758 nan 8.310 nan 0.000 0.490 92 L N 4.195 125.453 121.223 0.057 0.000 2.416 92 L HA 0.377 4.717 4.340 0.000 0.000 0.216 92 L C -0.466 176.477 176.870 0.121 0.000 1.098 92 L CA 1.268 56.171 54.840 0.105 0.000 0.840 92 L CB -0.145 42.004 42.059 0.150 0.000 0.981 92 L HN 0.778 nan 8.230 nan 0.000 0.462 93 Y N 1.037 121.257 120.300 -0.132 0.000 2.482 93 Y HA 0.381 4.931 4.550 0.000 0.000 0.334 93 Y C -1.391 174.357 175.900 -0.254 0.000 1.091 93 Y CA -1.017 56.879 58.100 -0.339 0.000 1.027 93 Y CB 1.207 39.270 38.460 -0.661 0.000 1.306 93 Y HN 0.087 nan 8.280 nan 0.000 0.446 94 N N 6.400 124.460 118.700 -1.066 0.000 2.500 94 N HA 0.181 4.921 4.740 0.000 0.000 0.291 94 N C -0.337 174.536 175.510 -1.061 0.000 1.092 94 N CA -0.849 51.738 53.050 -0.772 0.000 0.890 94 N CB 2.308 40.553 38.487 -0.404 0.000 1.466 94 N HN 0.736 nan 8.380 nan 0.000 0.507 95 K N 1.311 121.214 120.400 -0.829 0.000 2.283 95 K HA -0.008 4.312 4.320 0.000 0.000 0.202 95 K C 0.502 176.922 176.600 -0.299 0.000 1.048 95 K CA 0.657 56.629 56.287 -0.526 0.000 0.948 95 K CB 0.318 32.725 32.500 -0.155 0.000 0.742 95 K HN 0.405 nan 8.250 nan 0.000 0.458 96 R N 0.000 120.345 120.500 -0.258 0.000 2.786 96 R HA 0.000 4.340 4.340 0.000 0.000 0.208 96 R CA 0.000 56.001 56.100 -0.164 0.000 0.921 96 R CB 0.000 30.228 30.300 -0.120 0.000 0.687 96 R HN 0.000 nan 8.270 nan 0.000 0.535