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 1twj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYKVKVYVSL KESVLDPQGS AVQHALHSMT YNEVQDVRIG KYMELTIEKS DATA SEQUENCE DRDLDVLVKE MCEKLLANTV IEDYRYEVEE 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 0.000 176.088 176.300 -0.354 0.000 1.140 1 M CA 0.000 55.148 55.300 -0.254 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 Y N 0.615 120.920 120.300 0.008 0.000 2.361 2 Y HA 0.716 5.265 4.550 -0.002 0.000 0.332 2 Y C 0.272 176.179 175.900 0.013 0.000 1.101 2 Y CA -0.048 58.062 58.100 0.017 0.000 1.137 2 Y CB 1.272 39.743 38.460 0.019 0.000 1.207 2 Y HN 0.653 nan 8.280 nan 0.000 0.463 3 K N 2.142 122.660 120.400 0.197 0.000 2.473 3 K HA 0.689 5.008 4.320 -0.002 0.000 0.246 3 K C -1.498 175.187 176.600 0.141 0.000 1.011 3 K CA -0.599 55.760 56.287 0.120 0.000 0.984 3 K CB 0.413 32.963 32.500 0.084 0.000 1.250 3 K HN 0.542 nan 8.250 nan 0.000 0.454 4 V N 3.204 123.181 119.914 0.104 0.000 2.394 4 V HA 0.440 4.559 4.120 -0.002 0.000 0.282 4 V C -0.099 176.029 176.094 0.057 0.000 1.031 4 V CA -0.994 61.366 62.300 0.099 0.000 0.881 4 V CB 1.292 33.126 31.823 0.018 0.000 0.982 4 V HN 0.750 nan 8.190 nan 0.000 0.451 5 K N 3.938 124.400 120.400 0.104 0.000 2.265 5 K HA 0.650 4.969 4.320 -0.002 0.000 0.267 5 K C -1.166 175.381 176.600 -0.089 0.000 0.994 5 K CA -0.591 55.688 56.287 -0.013 0.000 0.860 5 K CB 2.135 34.669 32.500 0.057 0.000 1.099 5 K HN 0.458 nan 8.250 nan 0.000 0.448 6 V N 4.155 123.967 119.914 -0.169 0.000 2.398 6 V HA 0.285 4.404 4.120 -0.002 0.000 0.286 6 V C -0.939 175.048 176.094 -0.178 0.000 1.026 6 V CA -0.872 61.389 62.300 -0.065 0.000 0.868 6 V CB 0.326 32.117 31.823 -0.053 0.000 0.982 6 V HN 0.563 nan 8.190 nan 0.000 0.443 7 Y N 3.257 123.687 120.300 0.216 0.000 2.331 7 Y HA 0.626 5.175 4.550 -0.001 0.000 0.338 7 Y C 0.022 176.024 175.900 0.170 0.000 0.976 7 Y CA -0.891 57.305 58.100 0.161 0.000 1.137 7 Y CB 1.788 40.295 38.460 0.078 0.000 1.172 7 Y HN 0.368 nan 8.280 nan 0.000 0.478 8 V N 3.526 123.591 119.914 0.251 0.000 2.448 8 V HA 0.611 4.730 4.120 -0.002 0.000 0.295 8 V C -0.479 175.708 176.094 0.155 0.000 1.025 8 V CA -0.737 61.684 62.300 0.201 0.000 0.859 8 V CB 1.457 33.360 31.823 0.134 0.000 0.988 8 V HN 0.826 nan 8.190 nan 0.000 0.431 9 S N 4.787 120.568 115.700 0.135 0.000 2.548 9 S HA 0.760 5.229 4.470 -0.002 0.000 0.286 9 S C -0.815 173.828 174.600 0.072 0.000 1.098 9 S CA -0.897 57.357 58.200 0.089 0.000 0.930 9 S CB 1.539 64.779 63.200 0.068 0.000 1.070 9 S HN 0.482 nan 8.310 nan 0.000 0.480 10 L N 2.692 123.948 121.223 0.054 0.000 2.462 10 L HA 0.248 4.586 4.340 -0.002 0.000 0.272 10 L C 0.806 177.696 176.870 0.034 0.000 1.166 10 L CA -0.406 54.460 54.840 0.043 0.000 0.880 10 L CB 0.153 42.232 42.059 0.034 0.000 1.142 10 L HN 0.676 nan 8.230 nan 0.000 0.473 11 K N 2.034 122.454 120.400 0.032 0.000 2.542 11 K HA -0.068 4.250 4.320 -0.002 0.000 0.276 11 K C 1.425 178.034 176.600 0.016 0.000 0.963 11 K CA 0.606 56.906 56.287 0.021 0.000 0.975 11 K CB 0.439 32.950 32.500 0.018 0.000 0.901 11 K HN 0.736 nan 8.250 nan 0.000 0.506 12 E N 1.295 121.500 120.200 0.009 0.000 2.130 12 E HA -0.223 4.126 4.350 -0.002 0.000 0.196 12 E C 1.822 178.427 176.600 0.009 0.000 0.998 12 E CA 2.191 58.596 56.400 0.007 0.000 0.806 12 E CB -0.759 28.942 29.700 0.002 0.000 0.738 12 E HN 0.726 nan 8.360 nan 0.000 0.459 13 S N -0.607 115.098 115.700 0.008 0.000 2.474 13 S HA 0.099 4.568 4.470 -0.002 0.000 0.235 13 S C 1.098 175.704 174.600 0.010 0.000 0.997 13 S CA 0.638 58.843 58.200 0.008 0.000 0.949 13 S CB -0.394 62.810 63.200 0.007 0.000 0.766 13 S HN 0.357 nan 8.310 nan 0.000 0.517 14 V N 1.977 121.899 119.914 0.013 0.000 2.743 14 V HA 0.415 4.533 4.120 -0.002 0.000 0.301 14 V C 0.331 176.434 176.094 0.014 0.000 1.057 14 V CA -0.977 61.331 62.300 0.014 0.000 1.006 14 V CB 1.323 33.156 31.823 0.018 0.000 1.024 14 V HN 0.368 nan 8.190 nan 0.000 0.473 15 L N 2.079 123.310 121.223 0.013 0.000 2.399 15 L HA 0.543 4.882 4.340 -0.002 0.000 0.265 15 L C -0.337 176.541 176.870 0.014 0.000 1.089 15 L CA -0.310 54.538 54.840 0.013 0.000 0.802 15 L CB 1.024 43.090 42.059 0.011 0.000 1.180 15 L HN 0.614 nan 8.230 nan 0.000 0.454 16 D N 1.346 121.754 120.400 0.014 0.000 2.378 16 D HA 0.282 4.921 4.640 -0.002 0.000 0.265 16 D C -2.001 174.306 176.300 0.011 0.000 1.229 16 D CA -1.775 52.234 54.000 0.014 0.000 0.914 16 D CB 1.615 42.424 40.800 0.016 0.000 1.140 16 D HN 0.086 nan 8.370 nan 0.000 0.516 17 P HA -0.103 nan 4.420 nan 0.000 0.218 17 P C 1.354 178.658 177.300 0.007 0.000 1.149 17 P CA 0.800 63.904 63.100 0.005 0.000 0.817 17 P CB 0.522 32.223 31.700 0.003 0.000 0.785 18 Q N -0.701 119.105 119.800 0.010 0.000 2.083 18 Q HA -0.004 4.335 4.340 -0.002 0.000 0.198 18 Q C 2.412 178.420 176.000 0.013 0.000 0.969 18 Q CA 1.917 57.728 55.803 0.013 0.000 0.838 18 Q CB -1.514 27.233 28.738 0.015 0.000 0.900 18 Q HN 0.263 nan 8.270 nan 0.000 0.436 19 G N 0.038 108.846 108.800 0.012 0.000 2.432 19 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.219 19 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.219 19 G C 1.638 176.540 174.900 0.003 0.000 1.135 19 G CA 0.971 46.076 45.100 0.009 0.000 0.767 19 G HN 0.304 nan 8.290 nan 0.000 0.550 20 S N 0.689 116.393 115.700 0.008 0.000 2.406 20 S HA 0.119 4.588 4.470 -0.002 0.000 0.228 20 S C 2.728 177.341 174.600 0.022 0.000 1.020 20 S CA 0.913 59.119 58.200 0.010 0.000 0.965 20 S CB -0.158 63.050 63.200 0.012 0.000 0.798 20 S HN 0.555 nan 8.310 nan 0.000 0.488 21 A N 0.985 123.818 122.820 0.022 0.000 1.930 21 A HA 0.005 4.324 4.320 -0.002 0.000 0.217 21 A C 2.281 179.900 177.584 0.058 0.000 1.175 21 A CA 1.160 53.222 52.037 0.042 0.000 0.627 21 A CB -0.752 18.262 19.000 0.024 0.000 0.815 21 A HN 0.330 nan 8.150 nan 0.000 0.443 22 V N 0.166 120.094 119.914 0.023 0.000 2.307 22 V HA -0.314 3.805 4.120 -0.002 0.000 0.245 22 V C 2.752 178.826 176.094 -0.034 0.000 1.045 22 V CA 2.291 64.596 62.300 0.007 0.000 1.024 22 V CB -0.771 31.053 31.823 0.002 0.000 0.651 22 V HN 0.791 nan 8.190 nan 0.000 0.449 23 Q N -0.322 119.434 119.800 -0.073 0.000 2.112 23 Q HA -0.340 3.999 4.340 -0.002 0.000 0.206 23 Q C 2.233 177.990 176.000 -0.405 0.000 0.987 23 Q CA 2.623 58.291 55.803 -0.226 0.000 0.858 23 Q CB -0.295 28.329 28.738 -0.190 0.000 0.905 23 Q HN 0.840 nan 8.270 nan 0.000 0.420 24 H N -0.329 118.596 119.070 -0.243 0.000 2.353 24 H HA -0.033 4.522 4.556 -0.002 0.000 0.300 24 H C 1.754 177.046 175.328 -0.060 0.000 1.090 24 H CA 2.008 57.975 56.048 -0.134 0.000 1.327 24 H CB -0.212 29.533 29.762 -0.028 0.000 1.383 24 H HN 0.388 nan 8.280 nan 0.000 0.508 25 A N 0.389 123.181 122.820 -0.046 0.000 1.969 25 A HA -0.070 4.249 4.320 -0.002 0.000 0.218 25 A C 2.466 180.028 177.584 -0.038 0.000 1.169 25 A CA 1.330 53.345 52.037 -0.037 0.000 0.635 25 A CB -0.707 18.311 19.000 0.030 0.000 0.810 25 A HN 0.483 nan 8.150 nan 0.000 0.445 26 L N -1.633 119.566 121.223 -0.039 0.000 2.093 26 L HA -0.171 4.168 4.340 -0.002 0.000 0.208 26 L C 2.469 179.410 176.870 0.119 0.000 1.085 26 L CA 1.448 56.348 54.840 0.100 0.000 0.755 26 L CB -0.730 41.371 42.059 0.070 0.000 0.904 26 L HN 0.552 nan 8.230 nan 0.000 0.435 27 H N -1.235 117.808 119.070 -0.044 0.000 2.389 27 H HA -0.087 4.468 4.556 -0.002 0.000 0.299 27 H C 2.413 177.636 175.328 -0.176 0.000 1.081 27 H CA 0.926 56.914 56.048 -0.102 0.000 1.345 27 H CB 0.212 29.899 29.762 -0.126 0.000 1.393 27 H HN 0.241 nan 8.280 nan 0.000 0.520 28 S N 0.442 116.067 115.700 -0.126 0.000 2.469 28 S HA -0.087 4.382 4.470 -0.002 0.000 0.238 28 S C 1.597 176.131 174.600 -0.111 0.000 0.998 28 S CA 0.952 59.064 58.200 -0.147 0.000 0.957 28 S CB 0.001 63.105 63.200 -0.161 0.000 0.764 28 S HN 0.381 nan 8.310 nan 0.000 0.514 29 M N 0.943 120.470 119.600 -0.122 0.000 2.404 29 M HA 0.114 4.593 4.480 -0.002 0.000 0.271 29 M C 1.004 176.994 176.300 -0.516 0.000 1.128 29 M CA 0.516 55.662 55.300 -0.256 0.000 0.982 29 M CB 0.058 32.561 32.600 -0.162 0.000 1.445 29 M HN 0.489 nan 8.290 nan 0.000 0.495 30 T N -3.921 110.460 114.554 -0.288 0.000 6.974 30 T HA -0.270 4.078 4.350 -0.002 0.000 0.287 30 T C -0.151 174.437 174.700 -0.187 0.000 2.146 30 T CA 1.055 63.009 62.100 -0.244 0.000 3.451 30 T CB -2.574 66.135 68.868 -0.264 0.000 1.630 30 T HN 0.590 nan 8.240 nan 0.000 1.173 31 Y N 2.461 122.791 120.300 0.050 0.000 2.623 31 Y HA 0.427 4.976 4.550 -0.002 0.000 0.341 31 Y C 1.456 177.448 175.900 0.153 0.000 1.292 31 Y CA -0.867 57.272 58.100 0.066 0.000 1.840 31 Y CB -0.106 38.383 38.460 0.048 0.000 1.865 31 Y HN 0.305 nan 8.280 nan 0.000 0.440 32 N N 1.528 120.332 118.700 0.174 0.000 2.322 32 N HA -0.075 4.664 4.740 -0.002 0.000 0.194 32 N C 1.017 176.543 175.510 0.026 0.000 1.126 32 N CA 0.268 53.339 53.050 0.036 0.000 0.845 32 N CB 0.334 38.728 38.487 -0.155 0.000 0.976 32 N HN 0.697 nan 8.380 nan 0.000 0.475 33 E N 0.026 120.294 120.200 0.112 0.000 2.463 33 E HA 0.051 4.400 4.350 -0.002 0.000 0.193 33 E C -0.005 176.662 176.600 0.111 0.000 1.041 33 E CA -0.044 56.403 56.400 0.079 0.000 0.879 33 E CB 0.014 29.752 29.700 0.062 0.000 0.997 33 E HN -0.105 nan 8.360 nan 0.000 0.478 34 V N 2.562 122.592 119.914 0.193 0.000 2.299 34 V HA 0.136 4.255 4.120 -0.002 0.000 0.255 34 V C 1.484 177.716 176.094 0.229 0.000 1.100 34 V CA 0.737 63.137 62.300 0.167 0.000 0.938 34 V CB 0.096 31.998 31.823 0.131 0.000 1.139 34 V HN 0.431 nan 8.190 nan 0.000 0.490 35 Q N 2.673 122.556 119.800 0.138 0.000 2.515 35 Q HA 0.114 4.453 4.340 -0.002 0.000 0.214 35 Q C 0.554 176.615 176.000 0.101 0.000 0.971 35 Q CA 1.123 57.000 55.803 0.124 0.000 0.952 35 Q CB -0.195 28.584 28.738 0.069 0.000 0.999 35 Q HN 0.940 nan 8.270 nan 0.000 0.524 36 D N -2.839 117.608 120.400 0.079 0.000 2.555 36 D HA 0.228 4.867 4.640 -0.002 0.000 0.209 36 D C -1.895 174.416 176.300 0.018 0.000 1.043 36 D CA -0.229 53.797 54.000 0.044 0.000 0.836 36 D CB 0.735 41.558 40.800 0.037 0.000 3.236 36 D HN 0.092 nan 8.370 nan 0.000 0.467 37 V N 3.911 123.828 119.914 0.004 0.000 2.604 37 V HA 0.770 4.889 4.120 -0.002 0.000 0.305 37 V C -0.388 175.708 176.094 0.003 0.000 1.043 37 V CA -0.722 61.576 62.300 -0.003 0.000 0.888 37 V CB 1.904 33.716 31.823 -0.019 0.000 0.995 37 V HN 0.480 nan 8.190 nan 0.000 0.429 38 R N 4.542 125.045 120.500 0.005 0.000 2.513 38 R HA 0.594 4.932 4.340 -0.002 0.000 0.301 38 R C -1.409 174.900 176.300 0.016 0.000 0.968 38 R CA -0.694 55.413 56.100 0.011 0.000 0.872 38 R CB 2.199 32.506 30.300 0.011 0.000 1.177 38 R HN 0.453 nan 8.270 nan 0.000 0.444 39 I N 2.147 122.731 120.570 0.023 0.000 2.355 39 I HA 0.444 4.613 4.170 -0.002 0.000 0.288 39 I C 0.877 177.020 176.117 0.044 0.000 0.999 39 I CA -0.426 60.893 61.300 0.032 0.000 1.163 39 I CB 1.126 39.144 38.000 0.029 0.000 1.316 39 I HN 0.624 nan 8.210 nan 0.000 0.454 40 G N 4.271 113.106 108.800 0.059 0.000 3.013 40 G HA2 0.767 4.725 3.960 -0.002 0.000 0.278 40 G HA3 0.767 4.725 3.960 -0.002 0.000 0.278 40 G C -0.694 174.266 174.900 0.100 0.000 1.353 40 G CA -0.425 44.722 45.100 0.079 0.000 1.043 40 G HN 0.641 nan 8.290 nan 0.000 0.523 41 K N -0.955 119.514 120.400 0.115 0.000 2.156 41 K HA 0.692 5.011 4.320 -0.002 0.000 0.254 41 K C -1.511 175.204 176.600 0.192 0.000 0.950 41 K CA -0.900 55.460 56.287 0.122 0.000 0.849 41 K CB 1.431 33.975 32.500 0.073 0.000 1.100 41 K HN 0.809 nan 8.250 nan 0.000 0.434 42 Y N 1.643 121.942 120.300 -0.003 0.000 2.373 42 Y HA 0.670 5.219 4.550 -0.001 0.000 0.336 42 Y C -1.042 174.784 175.900 -0.124 0.000 0.979 42 Y CA -1.268 56.789 58.100 -0.072 0.000 1.080 42 Y CB 1.655 40.123 38.460 0.014 0.000 1.190 42 Y HN 0.616 nan 8.280 nan 0.000 0.446 43 M N 5.197 124.740 119.600 -0.095 0.000 2.327 43 M HA 0.444 4.923 4.480 -0.002 0.000 0.298 43 M C -0.717 175.429 176.300 -0.257 0.000 1.065 43 M CA -0.386 54.777 55.300 -0.228 0.000 0.916 43 M CB 2.167 34.687 32.600 -0.133 0.000 1.630 43 M HN 0.741 nan 8.290 nan 0.000 0.442 44 E N 4.186 124.222 120.200 -0.273 0.000 2.092 44 E HA 0.688 5.037 4.350 -0.002 0.000 0.271 44 E C -1.465 175.070 176.600 -0.108 0.000 0.919 44 E CA -0.548 55.745 56.400 -0.177 0.000 0.760 44 E CB 0.822 30.404 29.700 -0.198 0.000 1.106 44 E HN 0.742 nan 8.360 nan 0.000 0.408 45 L N 2.234 123.416 121.223 -0.068 0.000 2.305 45 L HA 0.473 4.812 4.340 -0.002 0.000 0.284 45 L C 0.027 176.891 176.870 -0.010 0.000 1.013 45 L CA -0.973 53.837 54.840 -0.050 0.000 0.819 45 L CB 2.244 44.264 42.059 -0.065 0.000 1.227 45 L HN 0.496 nan 8.230 nan 0.000 0.417 46 T N 4.457 119.006 114.554 -0.007 0.000 2.811 46 T HA 0.500 4.849 4.350 -0.002 0.000 0.309 46 T C 0.125 174.842 174.700 0.028 0.000 1.005 46 T CA -0.149 61.962 62.100 0.018 0.000 0.955 46 T CB -0.039 68.830 68.868 0.002 0.000 0.970 46 T HN 0.267 nan 8.240 nan 0.000 0.496 47 I N 2.467 123.080 120.570 0.071 0.000 2.359 47 I HA 0.452 4.621 4.170 -0.002 0.000 0.294 47 I C 1.352 177.549 176.117 0.133 0.000 0.987 47 I CA -0.740 60.608 61.300 0.081 0.000 1.225 47 I CB 1.097 39.138 38.000 0.069 0.000 1.366 47 I HN 0.688 nan 8.210 nan 0.000 0.466 48 E N 5.048 125.298 120.200 0.084 0.000 2.408 48 E HA 0.438 4.787 4.350 -0.002 0.000 0.289 48 E C 0.669 177.362 176.600 0.155 0.000 0.770 48 E CA 1.071 57.520 56.400 0.081 0.000 1.717 48 E CB -0.132 29.592 29.700 0.040 0.000 1.271 48 E HN 0.734 nan 8.360 nan 0.000 0.567 49 K N -1.740 118.723 120.400 0.106 0.000 2.632 49 K HA 0.621 4.940 4.320 -0.002 0.000 0.308 49 K C -0.227 176.411 176.600 0.063 0.000 1.233 49 K CA 0.599 56.957 56.287 0.119 0.000 1.122 49 K CB -0.220 32.413 32.500 0.222 0.000 1.414 49 K HN 1.463 nan 8.250 nan 0.000 0.436 50 S N -0.347 115.374 115.700 0.037 0.000 2.753 50 S HA 0.796 5.265 4.470 -0.002 0.000 0.302 50 S C 1.354 175.965 174.600 0.017 0.000 1.104 50 S CA 0.718 58.931 58.200 0.021 0.000 0.968 50 S CB 0.307 63.512 63.200 0.009 0.000 1.278 50 S HN 1.730 nan 8.310 nan 0.000 0.549 51 D N -0.764 119.642 120.400 0.010 0.000 2.407 51 D HA 0.183 4.822 4.640 -0.002 0.000 0.234 51 D C 0.730 177.032 176.300 0.003 0.000 1.029 51 D CA 0.816 54.821 54.000 0.008 0.000 0.937 51 D CB -0.298 40.505 40.800 0.005 0.000 0.882 51 D HN 0.523 nan 8.370 nan 0.000 0.531 52 R N 0.234 120.732 120.500 -0.002 0.000 2.460 52 R HA 0.392 4.730 4.340 -0.002 0.000 0.303 52 R C -1.259 175.028 176.300 -0.021 0.000 0.968 52 R CA -0.678 55.415 56.100 -0.013 0.000 0.889 52 R CB 1.085 31.373 30.300 -0.020 0.000 1.123 52 R HN 0.019 nan 8.270 nan 0.000 0.455 53 D N 3.495 123.881 120.400 -0.023 0.000 2.414 53 D HA -0.044 4.595 4.640 -0.002 0.000 0.242 53 D C 1.315 177.575 176.300 -0.068 0.000 1.129 53 D CA 0.028 54.008 54.000 -0.033 0.000 0.885 53 D CB 0.926 41.716 40.800 -0.017 0.000 1.198 53 D HN 0.447 nan 8.370 nan 0.000 0.437 54 L N 2.016 123.174 121.223 -0.108 0.000 2.012 54 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 54 L C 1.750 178.537 176.870 -0.138 0.000 1.073 54 L CA 1.730 56.458 54.840 -0.186 0.000 0.748 54 L CB -0.175 41.696 42.059 -0.313 0.000 0.891 54 L HN 0.505 nan 8.230 nan 0.000 0.431 55 D N -0.846 119.525 120.400 -0.049 0.000 2.144 55 D HA -0.161 4.478 4.640 -0.002 0.000 0.199 55 D C 2.065 178.355 176.300 -0.017 0.000 0.984 55 D CA 1.239 55.252 54.000 0.021 0.000 0.834 55 D CB -0.842 40.011 40.800 0.087 0.000 0.955 55 D HN 0.256 nan 8.370 nan 0.000 0.465 56 V N 0.849 120.747 119.914 -0.025 0.000 2.307 56 V HA -0.196 3.923 4.120 -0.002 0.000 0.245 56 V C 2.615 178.674 176.094 -0.059 0.000 1.045 56 V CA 1.333 63.618 62.300 -0.024 0.000 1.024 56 V CB -0.735 31.076 31.823 -0.019 0.000 0.651 56 V HN 0.151 nan 8.190 nan 0.000 0.449 57 L N 0.584 121.756 121.223 -0.085 0.000 1.989 57 L HA -0.143 4.196 4.340 -0.002 0.000 0.211 57 L C 2.369 179.146 176.870 -0.155 0.000 1.071 57 L CA 2.143 56.918 54.840 -0.107 0.000 0.749 57 L CB -0.767 41.225 42.059 -0.112 0.000 0.890 57 L HN 0.156 nan 8.230 nan 0.000 0.431 58 V N -0.074 119.699 119.914 -0.235 0.000 2.358 58 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 58 V C 2.652 178.578 176.094 -0.280 0.000 1.047 58 V CA 2.086 64.173 62.300 -0.355 0.000 1.035 58 V CB -0.903 30.484 31.823 -0.726 0.000 0.658 58 V HN 0.553 nan 8.190 nan 0.000 0.452 59 K N 0.139 120.449 120.400 -0.150 0.000 2.057 59 K HA -0.213 4.106 4.320 -0.002 0.000 0.207 59 K C 2.165 178.729 176.600 -0.061 0.000 1.049 59 K CA 1.742 58.018 56.287 -0.018 0.000 0.931 59 K CB -0.085 32.467 32.500 0.086 0.000 0.714 59 K HN 0.550 nan 8.250 nan 0.000 0.440 60 E N 0.215 120.373 120.200 -0.070 0.000 2.031 60 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 60 E C 2.091 178.633 176.600 -0.097 0.000 0.994 60 E CA 1.604 57.966 56.400 -0.063 0.000 0.800 60 E CB -0.033 29.635 29.700 -0.053 0.000 0.752 60 E HN 0.340 nan 8.360 nan 0.000 0.447 61 M N 0.024 119.546 119.600 -0.130 0.000 2.202 61 M HA -0.208 4.271 4.480 -0.002 0.000 0.262 61 M C 2.394 178.581 176.300 -0.189 0.000 1.063 61 M CA 0.940 56.154 55.300 -0.144 0.000 1.097 61 M CB -0.246 32.261 32.600 -0.156 0.000 1.382 61 M HN 0.310 nan 8.290 nan 0.000 0.413 62 C N 0.443 119.574 119.300 -0.281 0.000 2.543 62 C HA -0.068 4.390 4.460 -0.002 0.000 0.281 62 C C 3.176 178.000 174.990 -0.276 0.000 1.276 62 C CA 1.584 60.336 59.018 -0.443 0.000 1.700 62 C CB -1.314 25.812 27.740 -1.023 0.000 2.093 62 C HN 0.656 nan 8.230 nan 0.000 0.488 63 E N 1.092 121.195 120.200 -0.163 0.000 2.333 63 E HA -0.235 4.114 4.350 -0.002 0.000 0.200 63 E C 1.038 177.622 176.600 -0.027 0.000 1.010 63 E CA 1.705 58.093 56.400 -0.021 0.000 0.841 63 E CB -0.841 28.880 29.700 0.035 0.000 0.757 63 E HN 0.931 nan 8.360 nan 0.000 0.508 64 K N -2.094 118.271 120.400 -0.058 0.000 3.262 64 K HA 0.576 4.895 4.320 -0.002 0.000 0.166 64 K C -0.196 176.373 176.600 -0.052 0.000 1.091 64 K CA -0.067 56.195 56.287 -0.041 0.000 0.798 64 K CB 0.633 33.115 32.500 -0.030 0.000 0.953 64 K HN 0.171 nan 8.250 nan 0.000 0.588 65 L N -0.405 120.783 121.223 -0.059 0.000 1.314 65 L HA 0.009 4.347 4.340 -0.002 0.000 0.034 65 L C -0.081 176.749 176.870 -0.066 0.000 1.646 65 L CA 0.583 55.389 54.840 -0.057 0.000 1.042 65 L CB -0.697 41.323 42.059 -0.065 0.000 1.990 65 L HN 0.281 nan 8.230 nan 0.000 0.411 66 L N 1.427 122.591 121.223 -0.098 0.000 2.189 66 L HA 0.178 4.517 4.340 -0.002 0.000 0.214 66 L C 0.958 177.779 176.870 -0.082 0.000 1.097 66 L CA 1.262 56.040 54.840 -0.104 0.000 0.764 66 L CB -0.723 41.239 42.059 -0.161 0.000 0.900 66 L HN 0.488 nan 8.230 nan 0.000 0.436 67 A N -0.887 121.883 122.820 -0.084 0.000 2.566 67 A HA 0.541 4.860 4.320 -0.002 0.000 0.292 67 A C -0.888 176.699 177.584 0.005 0.000 1.112 67 A CA -0.563 51.458 52.037 -0.026 0.000 0.707 67 A CB 1.225 20.217 19.000 -0.014 0.000 1.302 67 A HN 0.018 nan 8.150 nan 0.000 0.409 68 N N 1.075 119.797 118.700 0.036 0.000 2.800 68 N HA 0.129 4.868 4.740 -0.002 0.000 0.240 68 N C 0.970 176.516 175.510 0.060 0.000 1.096 68 N CA 0.464 53.536 53.050 0.037 0.000 0.877 68 N CB 0.852 39.356 38.487 0.029 0.000 1.138 68 N HN 0.736 nan 8.380 nan 0.000 0.509 69 T N -1.443 113.157 114.554 0.077 0.000 3.003 69 T HA -0.153 4.196 4.350 -0.002 0.000 0.270 69 T C 1.278 176.016 174.700 0.063 0.000 1.153 69 T CA 0.912 63.069 62.100 0.095 0.000 1.089 69 T CB -0.116 68.813 68.868 0.101 0.000 0.838 69 T HN 0.148 nan 8.240 nan 0.000 0.562 70 V N 0.963 120.905 119.914 0.046 0.000 3.444 70 V HA 0.447 4.566 4.120 -0.002 0.000 0.308 70 V C 1.131 177.244 176.094 0.032 0.000 1.371 70 V CA 0.127 62.447 62.300 0.034 0.000 1.141 70 V CB -0.542 31.297 31.823 0.026 0.000 1.037 70 V HN 0.797 nan 8.190 nan 0.000 0.433 71 I N -3.186 117.408 120.570 0.040 0.000 5.008 71 I HA 0.624 4.792 4.170 -0.002 0.000 0.374 71 I C 0.136 176.280 176.117 0.047 0.000 1.184 71 I CA 0.342 61.664 61.300 0.036 0.000 1.455 71 I CB 0.242 38.260 38.000 0.031 0.000 1.902 71 I HN 0.085 nan 8.210 nan 0.000 0.629 72 E N 1.886 122.126 120.200 0.065 0.000 2.308 72 E HA 0.574 4.923 4.350 -0.002 0.000 0.275 72 E C -1.703 174.967 176.600 0.118 0.000 0.890 72 E CA -0.695 55.756 56.400 0.085 0.000 0.754 72 E CB 1.620 31.376 29.700 0.093 0.000 1.207 72 E HN 0.280 nan 8.360 nan 0.000 0.426 73 D N 0.222 120.681 120.400 0.099 0.000 2.388 73 D HA 0.667 5.305 4.640 -0.002 0.000 0.254 73 D C -0.099 176.306 176.300 0.175 0.000 1.111 73 D CA 0.138 54.182 54.000 0.073 0.000 0.993 73 D CB 1.333 42.135 40.800 0.003 0.000 1.118 73 D HN 0.675 nan 8.370 nan 0.000 0.502 74 Y N -2.331 118.015 120.300 0.077 0.000 2.670 74 Y HA 0.641 5.191 4.550 -0.001 0.000 0.334 74 Y C -1.032 174.949 175.900 0.134 0.000 1.185 74 Y CA -1.286 56.885 58.100 0.117 0.000 1.053 74 Y CB 1.482 40.013 38.460 0.118 0.000 1.298 74 Y HN 0.469 nan 8.280 nan 0.000 0.459 75 R N 0.807 121.547 120.500 0.399 0.000 2.752 75 R HA 0.759 5.098 4.340 -0.002 0.000 0.271 75 R C -2.186 174.430 176.300 0.526 0.000 1.026 75 R CA -0.985 55.283 56.100 0.281 0.000 0.901 75 R CB 2.401 32.761 30.300 0.100 0.000 1.243 75 R HN 1.034 nan 8.270 nan 0.000 0.463 76 Y N -1.784 118.688 120.300 0.286 0.000 2.609 76 Y HA 0.632 5.181 4.550 -0.001 0.000 0.336 76 Y C -1.505 174.521 175.900 0.211 0.000 1.129 76 Y CA -1.155 57.103 58.100 0.264 0.000 1.040 76 Y CB 1.878 40.447 38.460 0.182 0.000 1.310 76 Y HN 0.735 nan 8.280 nan 0.000 0.460 77 E N 1.208 121.642 120.200 0.389 0.000 2.263 77 E HA 0.788 5.137 4.350 -0.002 0.000 0.264 77 E C -1.572 175.206 176.600 0.297 0.000 0.923 77 E CA -1.347 55.204 56.400 0.251 0.000 0.802 77 E CB 3.047 32.910 29.700 0.272 0.000 1.228 77 E HN 0.524 nan 8.360 nan 0.000 0.417 78 V N 1.441 121.483 119.914 0.213 0.000 2.888 78 V HA 0.426 4.545 4.120 -0.002 0.000 0.309 78 V C -1.149 175.063 176.094 0.196 0.000 1.114 78 V CA -0.804 61.633 62.300 0.229 0.000 0.940 78 V CB 2.013 33.976 31.823 0.233 0.000 1.021 78 V HN 0.829 nan 8.190 nan 0.000 0.426 79 E N 1.900 122.232 120.200 0.221 0.000 2.381 79 E HA 0.555 4.904 4.350 -0.002 0.000 0.286 79 E C -1.320 175.361 176.600 0.135 0.000 0.960 79 E CA -0.903 55.593 56.400 0.158 0.000 0.793 79 E CB 2.249 32.014 29.700 0.108 0.000 1.225 79 E HN 0.615 nan 8.360 nan 0.000 0.420 80 E N 0.000 120.231 120.200 0.052 0.000 2.725 80 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 80 E CA 0.000 56.331 56.400 -0.115 0.000 0.976 80 E CB 0.000 29.575 29.700 -0.208 0.000 0.812 80 E HN 0.000 nan 8.360 nan 0.000 0.440