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 1waa_1_D DATA FIRST_RESID -3 DATA SEQUENCE GAMALIEVEK PLYGVEVFVG ETAHFEIELS EPDVHGQWKL KGQPLAASPD DATA SEQUENCE CEIIEDGKKH ILILHNCQLG MTGEVSFQAA NTKSAANLKV KEL 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -3 G C 0.000 174.901 174.900 0.002 0.000 0.946 -3 G CA 0.000 45.101 45.100 0.002 0.000 0.502 -2 A N 1.124 123.946 122.820 0.003 0.000 2.376 -2 A HA 0.790 5.110 4.320 0.000 0.000 0.298 -2 A C -0.332 177.254 177.584 0.004 0.000 1.271 -2 A CA 0.234 52.272 52.037 0.003 0.000 0.926 -2 A CB 0.314 19.315 19.000 0.003 0.000 1.141 -2 A HN 0.450 nan 8.150 nan 0.000 0.539 -1 M N 3.369 122.971 119.600 0.004 0.000 2.326 -1 M HA 0.637 5.117 4.480 0.000 0.000 0.306 -1 M C 0.000 176.304 176.300 0.005 0.000 1.054 -1 M CA -0.063 55.241 55.300 0.006 0.000 0.922 -1 M CB 1.913 34.517 32.600 0.006 0.000 1.632 -1 M HN 0.782 nan 8.290 nan 0.000 0.436 0 A N 3.978 126.803 122.820 0.007 0.000 2.477 0 A HA 0.455 4.775 4.320 0.000 0.000 0.246 0 A C -0.473 177.116 177.584 0.007 0.000 1.078 0 A CA -0.395 51.647 52.037 0.007 0.000 0.770 0 A CB -0.043 18.963 19.000 0.010 0.000 1.011 0 A HN 0.796 nan 8.150 nan 0.000 0.494 1 L N 2.350 123.575 121.223 0.004 0.000 2.506 1 L HA 0.029 4.369 4.340 0.000 0.000 0.281 1 L C 0.490 177.365 176.870 0.007 0.000 1.228 1 L CA 0.144 54.986 54.840 0.002 0.000 0.850 1 L CB -0.016 42.042 42.059 -0.001 0.000 1.110 1 L HN 0.491 nan 8.230 nan 0.000 0.496 2 I N 3.105 123.680 120.570 0.008 0.000 2.556 2 I HA 0.099 4.270 4.170 0.000 0.000 0.284 2 I C 0.628 176.753 176.117 0.012 0.000 1.114 2 I CA 0.170 61.480 61.300 0.016 0.000 1.418 2 I CB -0.340 37.671 38.000 0.018 0.000 1.394 2 I HN 0.601 nan 8.210 nan 0.000 0.552 3 E N 4.380 124.591 120.200 0.019 0.000 2.299 3 E HA 0.511 4.861 4.350 0.000 0.000 0.265 3 E C -1.132 175.482 176.600 0.023 0.000 0.911 3 E CA -1.002 55.408 56.400 0.016 0.000 0.789 3 E CB 2.717 32.425 29.700 0.014 0.000 1.246 3 E HN 0.210 nan 8.360 nan 0.000 0.427 4 V N 2.697 122.622 119.914 0.018 0.000 2.461 4 V HA 0.019 4.139 4.120 0.000 0.000 0.275 4 V C 0.724 176.828 176.094 0.017 0.000 1.047 4 V CA 0.095 62.404 62.300 0.016 0.000 0.955 4 V CB 1.085 32.915 31.823 0.011 0.000 0.988 4 V HN 0.662 nan 8.190 nan 0.000 0.471 5 E N 2.739 122.951 120.200 0.020 0.000 2.162 5 E HA 0.171 4.521 4.350 0.000 0.000 0.193 5 E C 0.254 176.870 176.600 0.028 0.000 0.953 5 E CA 0.716 57.130 56.400 0.024 0.000 0.849 5 E CB 0.354 30.070 29.700 0.027 0.000 0.810 5 E HN 0.567 nan 8.360 nan 0.000 0.470 6 K N 1.723 122.142 120.400 0.032 0.000 2.579 6 K HA 0.325 4.645 4.320 0.000 0.000 0.250 6 K C -2.605 174.028 176.600 0.054 0.000 0.952 6 K CA -1.834 54.485 56.287 0.053 0.000 0.857 6 K CB 2.615 35.157 32.500 0.070 0.000 1.123 6 K HN -0.045 nan 8.250 nan 0.000 0.433 7 P HA 0.094 nan 4.420 nan 0.000 0.276 7 P C -0.212 177.136 177.300 0.079 0.000 1.261 7 P CA -0.795 62.334 63.100 0.049 0.000 0.800 7 P CB 0.628 32.362 31.700 0.056 0.000 1.066 8 L N 1.396 122.630 121.223 0.018 0.000 2.529 8 L HA 0.017 4.357 4.340 0.000 0.000 0.287 8 L C 0.337 177.262 176.870 0.091 0.000 1.241 8 L CA 0.421 55.265 54.840 0.007 0.000 0.857 8 L CB -1.407 40.663 42.059 0.019 0.000 1.113 8 L HN 0.404 nan 8.230 nan 0.000 0.504 9 Y N -0.325 120.064 120.300 0.149 0.000 2.536 9 Y HA 0.779 5.329 4.550 0.000 0.000 0.347 9 Y C 0.497 176.481 175.900 0.141 0.000 1.000 9 Y CA -1.627 56.528 58.100 0.092 0.000 1.051 9 Y CB 0.654 39.121 38.460 0.012 0.000 1.259 9 Y HN 0.696 nan 8.280 nan 0.000 0.468 10 G N 0.774 109.739 108.800 0.276 0.000 2.491 10 G HA2 0.407 4.367 3.960 0.000 0.000 0.238 10 G HA3 0.407 4.367 3.960 0.000 0.000 0.238 10 G C -0.856 174.107 174.900 0.104 0.000 1.277 10 G CA 0.007 45.233 45.100 0.212 0.000 0.851 10 G HN 1.264 nan 8.290 nan 0.000 0.573 11 V N 0.686 120.595 119.914 -0.008 0.000 2.789 11 V HA 0.720 4.840 4.120 0.000 0.000 0.311 11 V C -0.669 175.367 176.094 -0.097 0.000 1.073 11 V CA -1.037 61.163 62.300 -0.166 0.000 0.921 11 V CB 2.133 33.652 31.823 -0.506 0.000 1.009 11 V HN 0.793 nan 8.190 nan 0.000 0.426 12 E N 3.724 123.846 120.200 -0.131 0.000 2.158 12 E HA 0.663 5.013 4.350 0.000 0.000 0.271 12 E C -1.343 175.109 176.600 -0.246 0.000 0.911 12 E CA -0.573 55.723 56.400 -0.173 0.000 0.767 12 E CB 2.468 32.053 29.700 -0.192 0.000 1.120 12 E HN 0.650 nan 8.360 nan 0.000 0.405 13 V N 4.507 124.271 119.914 -0.250 0.000 2.841 13 V HA 0.463 4.583 4.120 0.000 0.000 0.310 13 V C -1.373 174.570 176.094 -0.252 0.000 1.090 13 V CA -0.664 61.503 62.300 -0.221 0.000 0.930 13 V CB 1.343 33.116 31.823 -0.083 0.000 1.014 13 V HN 0.569 nan 8.190 nan 0.000 0.425 14 F N 4.181 124.138 119.950 0.011 0.000 2.380 14 F HA 0.506 5.033 4.527 0.000 0.000 0.325 14 F C 0.631 176.441 175.800 0.018 0.000 1.136 14 F CA -0.465 57.544 58.000 0.014 0.000 1.171 14 F CB 1.263 40.270 39.000 0.011 0.000 1.230 14 F HN 0.476 nan 8.300 nan 0.000 0.554 15 V N 0.932 120.982 119.914 0.226 0.000 2.788 15 V HA 0.354 4.474 4.120 0.000 0.000 0.307 15 V C 0.944 177.108 176.094 0.117 0.000 1.069 15 V CA 0.061 62.439 62.300 0.129 0.000 1.173 15 V CB -0.125 31.758 31.823 0.100 0.000 0.925 15 V HN 1.145 nan 8.190 nan 0.000 0.492 16 G N 1.698 110.551 108.800 0.089 0.000 2.205 16 G HA2 -0.192 3.768 3.960 0.000 0.000 0.261 16 G HA3 -0.192 3.768 3.960 0.000 0.000 0.261 16 G C 0.140 175.093 174.900 0.088 0.000 0.980 16 G CA 0.330 45.475 45.100 0.075 0.000 0.632 16 G HN 0.779 nan 8.290 nan 0.000 0.533 17 E N 0.407 120.672 120.200 0.109 0.000 2.292 17 E HA 0.604 4.954 4.350 0.000 0.000 0.258 17 E C 0.565 177.226 176.600 0.101 0.000 1.115 17 E CA 0.346 56.814 56.400 0.112 0.000 0.929 17 E CB 1.147 30.934 29.700 0.144 0.000 1.161 17 E HN 0.434 nan 8.360 nan 0.000 0.453 18 T N -2.225 112.391 114.554 0.104 0.000 2.895 18 T HA 0.725 5.075 4.350 0.000 0.000 0.283 18 T C -0.656 174.050 174.700 0.009 0.000 1.014 18 T CA -0.707 61.438 62.100 0.075 0.000 1.037 18 T CB 1.293 70.253 68.868 0.153 0.000 1.006 18 T HN 0.407 nan 8.240 nan 0.000 0.468 19 A N 3.393 126.188 122.820 -0.042 0.000 2.337 19 A HA 0.721 5.041 4.320 0.000 0.000 0.329 19 A C -0.363 177.147 177.584 -0.124 0.000 1.146 19 A CA -0.838 51.127 52.037 -0.119 0.000 0.800 19 A CB 0.778 19.717 19.000 -0.101 0.000 1.220 19 A HN 1.150 nan 8.150 nan 0.000 0.472 20 H N 0.778 119.655 119.070 -0.322 0.000 2.717 20 H HA 0.750 5.306 4.556 0.000 0.000 0.366 20 H C -2.195 172.830 175.328 -0.505 0.000 1.132 20 H CA -0.763 55.115 56.048 -0.284 0.000 1.180 20 H CB 1.370 31.026 29.762 -0.176 0.000 1.678 20 H HN 0.399 nan 8.280 nan 0.000 0.537 21 F N 1.205 121.015 119.950 -0.233 0.000 2.538 21 F HA 0.366 4.893 4.527 0.000 0.000 0.325 21 F C -0.237 175.511 175.800 -0.087 0.000 1.066 21 F CA -0.564 57.253 58.000 -0.305 0.000 0.946 21 F CB 2.276 41.185 39.000 -0.152 0.000 1.199 21 F HN 0.691 nan 8.300 nan 0.000 0.473 22 E N 2.000 122.229 120.200 0.049 0.000 2.372 22 E HA 0.706 5.056 4.350 0.000 0.000 0.279 22 E C -1.778 174.855 176.600 0.055 0.000 0.946 22 E CA -0.982 55.510 56.400 0.153 0.000 0.769 22 E CB 3.157 32.973 29.700 0.194 0.000 1.230 22 E HN 0.628 nan 8.360 nan 0.000 0.442 23 I N 0.406 120.977 120.570 0.002 0.000 2.802 23 I HA 0.410 4.580 4.170 0.000 0.000 0.298 23 I C -1.741 174.332 176.117 -0.073 0.000 1.176 23 I CA -0.584 60.641 61.300 -0.124 0.000 1.025 23 I CB 2.221 39.955 38.000 -0.442 0.000 1.243 23 I HN 0.785 nan 8.210 nan 0.000 0.424 24 E N 7.154 127.340 120.200 -0.023 0.000 2.165 24 E HA 0.509 4.859 4.350 0.000 0.000 0.266 24 E C -1.591 175.022 176.600 0.021 0.000 0.889 24 E CA -0.649 55.765 56.400 0.022 0.000 0.756 24 E CB 1.517 31.241 29.700 0.041 0.000 1.131 24 E HN 0.586 nan 8.360 nan 0.000 0.411 25 L N 2.280 123.538 121.223 0.058 0.000 2.431 25 L HA 0.262 4.602 4.340 0.000 0.000 0.260 25 L C 1.607 178.512 176.870 0.058 0.000 1.098 25 L CA -0.372 54.505 54.840 0.063 0.000 0.800 25 L CB 1.330 43.455 42.059 0.109 0.000 1.210 25 L HN 0.680 nan 8.230 nan 0.000 0.465 26 S N -1.577 114.153 115.700 0.049 0.000 2.522 26 S HA 0.090 4.560 4.470 0.000 0.000 0.227 26 S C 0.417 175.044 174.600 0.044 0.000 0.986 26 S CA 0.238 58.461 58.200 0.040 0.000 0.929 26 S CB -0.044 63.174 63.200 0.030 0.000 0.769 26 S HN 0.559 nan 8.310 nan 0.000 0.529 27 E N 1.576 121.812 120.200 0.060 0.000 2.314 27 E HA 0.511 4.861 4.350 0.000 0.000 0.272 27 E C -3.097 173.552 176.600 0.081 0.000 0.884 27 E CA -2.342 54.094 56.400 0.061 0.000 0.753 27 E CB 2.169 31.903 29.700 0.056 0.000 1.213 27 E HN 0.118 nan 8.360 nan 0.000 0.432 28 P HA 0.238 nan 4.420 nan 0.000 0.276 28 P C -0.547 176.803 177.300 0.084 0.000 1.252 28 P CA -0.166 62.974 63.100 0.067 0.000 0.802 28 P CB 0.469 32.194 31.700 0.042 0.000 1.035 29 D N -2.088 118.363 120.400 0.085 0.000 2.870 29 D HA -0.108 4.532 4.640 0.000 0.000 0.228 29 D C -0.548 175.836 176.300 0.139 0.000 1.147 29 D CA 0.713 54.770 54.000 0.095 0.000 0.757 29 D CB -1.938 38.903 40.800 0.068 0.000 1.091 29 D HN 0.042 nan 8.370 nan 0.000 0.429 30 V N 0.605 120.639 119.914 0.200 0.000 2.439 30 V HA 0.214 4.335 4.120 0.000 0.000 0.282 30 V C 0.703 176.954 176.094 0.261 0.000 1.039 30 V CA -0.678 61.739 62.300 0.194 0.000 0.913 30 V CB 1.589 33.508 31.823 0.160 0.000 0.983 30 V HN 0.227 nan 8.190 nan 0.000 0.460 31 H N 3.003 122.139 119.070 0.110 0.000 2.803 31 H HA 0.512 5.068 4.556 0.000 0.000 0.330 31 H C 0.379 175.707 175.328 0.000 0.000 1.057 31 H CA 0.865 56.977 56.048 0.106 0.000 1.458 31 H CB 0.846 30.632 29.762 0.041 0.000 1.470 31 H HN 0.817 nan 8.280 nan 0.000 0.560 32 G N 3.793 112.338 108.800 -0.425 0.000 2.453 32 G HA2 0.368 4.328 3.960 0.000 0.000 0.323 32 G HA3 0.368 4.328 3.960 0.000 0.000 0.323 32 G C -1.537 173.039 174.900 -0.540 0.000 1.198 32 G CA -0.802 43.938 45.100 -0.598 0.000 0.959 32 G HN 0.688 nan 8.290 nan 0.000 0.482 33 Q N 0.359 119.741 119.800 -0.698 0.000 2.337 33 Q HA 0.430 4.770 4.340 0.000 0.000 0.270 33 Q C -1.766 173.985 176.000 -0.414 0.000 1.043 33 Q CA -0.791 54.814 55.803 -0.330 0.000 0.794 33 Q CB 2.152 30.758 28.738 -0.220 0.000 1.281 33 Q HN 0.550 nan 8.270 nan 0.000 0.446 34 W N 2.819 124.071 121.300 -0.079 0.000 2.627 34 W HA 0.549 5.209 4.660 0.000 0.000 0.339 34 W C -0.363 176.128 176.519 -0.047 0.000 1.058 34 W CA -0.486 56.852 57.345 -0.012 0.000 1.223 34 W CB 1.653 31.145 29.460 0.052 0.000 1.389 34 W HN 0.406 nan 8.180 nan 0.000 0.541 35 K N 2.367 122.880 120.400 0.188 0.000 2.426 35 K HA 0.605 4.925 4.320 0.000 0.000 0.251 35 K C -1.599 175.033 176.600 0.053 0.000 0.941 35 K CA -1.104 55.232 56.287 0.082 0.000 0.808 35 K CB 2.585 35.092 32.500 0.011 0.000 1.265 35 K HN 0.327 nan 8.250 nan 0.000 0.432 36 L N 3.282 124.516 121.223 0.019 0.000 2.349 36 L HA 0.347 4.687 4.340 0.000 0.000 0.278 36 L C -0.823 176.040 176.870 -0.012 0.000 0.996 36 L CA -0.240 54.590 54.840 -0.017 0.000 0.825 36 L CB 0.962 43.009 42.059 -0.020 0.000 1.243 36 L HN 0.729 nan 8.230 nan 0.000 0.412 37 K N 3.958 124.345 120.400 -0.021 0.000 3.035 37 K HA -0.223 4.097 4.320 0.000 0.000 0.262 37 K C 0.844 177.438 176.600 -0.011 0.000 1.024 37 K CA 0.667 56.946 56.287 -0.014 0.000 0.748 37 K CB -1.709 30.787 32.500 -0.006 0.000 1.247 37 K HN 1.192 nan 8.250 nan 0.000 0.482 38 G N -0.573 108.218 108.800 -0.014 0.000 2.179 38 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 38 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 38 G C -0.247 174.649 174.900 -0.008 0.000 0.977 38 G CA 0.490 45.581 45.100 -0.014 0.000 0.641 38 G HN 0.304 nan 8.290 nan 0.000 0.533 39 Q N 0.840 120.640 119.800 -0.001 0.000 2.325 39 Q HA 0.428 4.768 4.340 0.000 0.000 0.262 39 Q C -2.603 173.407 176.000 0.017 0.000 0.968 39 Q CA -2.150 53.656 55.803 0.006 0.000 0.877 39 Q CB 2.004 30.746 28.738 0.007 0.000 1.253 39 Q HN 0.238 nan 8.270 nan 0.000 0.448 40 P HA 0.031 nan 4.420 nan 0.000 0.265 40 P C -0.425 176.904 177.300 0.048 0.000 1.193 40 P CA 0.274 63.396 63.100 0.036 0.000 0.765 40 P CB 0.515 32.230 31.700 0.026 0.000 0.823 41 L N 2.089 123.358 121.223 0.076 0.000 2.322 41 L HA 0.668 5.008 4.340 0.000 0.000 0.279 41 L C 0.605 177.515 176.870 0.066 0.000 1.036 41 L CA -0.796 54.081 54.840 0.062 0.000 0.807 41 L CB 1.395 43.491 42.059 0.061 0.000 1.226 41 L HN 0.348 nan 8.230 nan 0.000 0.433 42 A N 2.192 125.038 122.820 0.043 0.000 2.337 42 A HA 0.821 5.142 4.320 0.000 0.000 0.329 42 A C -0.068 177.533 177.584 0.028 0.000 1.146 42 A CA -0.575 51.488 52.037 0.043 0.000 0.800 42 A CB 1.365 20.387 19.000 0.037 0.000 1.220 42 A HN 0.775 nan 8.150 nan 0.000 0.472 43 A N 1.539 124.378 122.820 0.031 0.000 2.531 43 A HA 0.547 4.867 4.320 0.000 0.000 0.236 43 A C 0.738 178.334 177.584 0.020 0.000 1.062 43 A CA 0.820 52.868 52.037 0.018 0.000 0.760 43 A CB -0.418 18.599 19.000 0.028 0.000 0.995 43 A HN 2.402 nan 8.150 nan 0.000 0.501 44 S N 0.787 116.498 115.700 0.018 0.000 2.636 44 S HA 0.645 5.115 4.470 0.000 0.000 0.266 44 S C -2.654 171.968 174.600 0.037 0.000 1.147 44 S CA -0.575 57.640 58.200 0.025 0.000 0.815 44 S CB 0.970 64.184 63.200 0.024 0.000 1.119 44 S HN 0.282 nan 8.310 nan 0.000 0.470 45 P HA 0.001 nan 4.420 nan 0.000 0.218 45 P C 0.176 177.556 177.300 0.133 0.000 1.146 45 P CA 1.400 64.537 63.100 0.062 0.000 0.813 45 P CB -0.132 31.587 31.700 0.031 0.000 0.778 46 D N -2.490 117.977 120.400 0.112 0.000 2.369 46 D HA 0.072 4.712 4.640 0.000 0.000 0.211 46 D C -0.137 176.197 176.300 0.057 0.000 1.077 46 D CA 0.179 54.273 54.000 0.157 0.000 0.842 46 D CB -0.055 40.807 40.800 0.103 0.000 0.947 46 D HN 0.082 nan 8.370 nan 0.000 0.509 47 C N 1.820 121.129 119.300 0.017 0.000 2.949 47 C HA 0.352 4.812 4.460 0.000 0.000 0.306 47 C C -0.742 174.210 174.990 -0.064 0.000 1.045 47 C CA -0.578 58.409 59.018 -0.051 0.000 1.414 47 C CB -0.756 26.965 27.740 -0.031 0.000 1.854 47 C HN 0.006 nan 8.230 nan 0.000 0.487 48 E N 3.946 124.080 120.200 -0.109 0.000 2.156 48 E HA 0.520 4.870 4.350 0.000 0.000 0.279 48 E C -0.785 175.720 176.600 -0.158 0.000 0.965 48 E CA -0.219 56.127 56.400 -0.090 0.000 0.789 48 E CB 1.694 31.360 29.700 -0.057 0.000 1.098 48 E HN 0.644 nan 8.360 nan 0.000 0.397 49 I N 4.722 125.228 120.570 -0.107 0.000 2.330 49 I HA 0.286 4.456 4.170 0.000 0.000 0.289 49 I C -0.580 175.533 176.117 -0.007 0.000 1.001 49 I CA -0.530 60.705 61.300 -0.109 0.000 1.193 49 I CB 0.727 38.719 38.000 -0.013 0.000 1.345 49 I HN 0.319 nan 8.210 nan 0.000 0.461 50 I N 5.898 126.471 120.570 0.006 0.000 2.509 50 I HA 0.440 4.610 4.170 0.000 0.000 0.293 50 I C -0.287 175.855 176.117 0.042 0.000 1.020 50 I CA -0.541 60.771 61.300 0.019 0.000 1.088 50 I CB 1.893 39.880 38.000 -0.022 0.000 1.267 50 I HN 0.627 nan 8.210 nan 0.000 0.430 51 E N 4.196 124.380 120.200 -0.028 0.000 2.256 51 E HA 0.446 4.797 4.350 0.000 0.000 0.268 51 E C -1.806 174.716 176.600 -0.130 0.000 0.877 51 E CA -0.423 55.870 56.400 -0.178 0.000 0.757 51 E CB 2.041 31.652 29.700 -0.148 0.000 1.183 51 E HN 0.518 nan 8.360 nan 0.000 0.418 52 D N 3.577 123.878 120.400 -0.165 0.000 2.365 52 D HA 0.325 4.965 4.640 0.000 0.000 0.235 52 D C 0.421 176.677 176.300 -0.073 0.000 1.368 52 D CA 0.845 54.796 54.000 -0.082 0.000 1.001 52 D CB 0.808 41.578 40.800 -0.050 0.000 1.364 52 D HN 0.764 nan 8.370 nan 0.000 0.577 53 G N 4.658 113.429 108.800 -0.047 0.000 2.596 53 G HA2 -0.372 3.588 3.960 0.000 0.000 0.304 53 G HA3 -0.372 3.588 3.960 0.000 0.000 0.304 53 G C 0.922 175.817 174.900 -0.009 0.000 1.189 53 G CA 0.614 45.705 45.100 -0.015 0.000 0.986 53 G HN 0.531 nan 8.290 nan 0.000 0.548 54 K N 1.053 121.463 120.400 0.017 0.000 2.418 54 K HA 0.096 4.416 4.320 0.000 0.000 0.195 54 K C 0.678 177.322 176.600 0.074 0.000 1.035 54 K CA 0.467 56.790 56.287 0.061 0.000 1.003 54 K CB 0.083 32.616 32.500 0.054 0.000 0.793 54 K HN 0.285 nan 8.250 nan 0.000 0.494 55 K N 1.285 121.684 120.400 -0.001 0.000 2.172 55 K HA 0.226 4.546 4.320 0.000 0.000 0.276 55 K C -0.837 175.696 176.600 -0.111 0.000 1.013 55 K CA -0.359 55.930 56.287 0.003 0.000 0.913 55 K CB 1.256 33.759 32.500 0.004 0.000 1.055 55 K HN 0.006 nan 8.250 nan 0.000 0.461 56 H N 1.295 120.360 119.070 -0.010 0.000 2.529 56 H HA 0.482 5.038 4.556 0.000 0.000 0.348 56 H C -0.602 174.868 175.328 0.237 0.000 1.079 56 H CA -0.426 55.679 56.048 0.095 0.000 1.198 56 H CB 1.272 30.945 29.762 -0.149 0.000 1.521 56 H HN 0.365 nan 8.280 nan 0.000 0.514 57 I N 3.082 123.844 120.570 0.320 0.000 2.647 57 I HA 0.248 4.418 4.170 0.000 0.000 0.295 57 I C -1.305 174.685 176.117 -0.212 0.000 1.078 57 I CA -0.976 60.399 61.300 0.124 0.000 1.048 57 I CB 2.330 40.350 38.000 0.033 0.000 1.239 57 I HN 0.273 nan 8.210 nan 0.000 0.421 58 L N 7.475 128.397 121.223 -0.502 0.000 2.381 58 L HA 0.640 4.980 4.340 0.000 0.000 0.274 58 L C -1.321 175.367 176.870 -0.305 0.000 0.988 58 L CA -0.062 54.329 54.840 -0.749 0.000 0.824 58 L CB 1.419 42.597 42.059 -1.467 0.000 1.263 58 L HN 0.397 nan 8.230 nan 0.000 0.410 59 I N 6.238 126.644 120.570 -0.272 0.000 2.389 59 I HA 0.379 4.549 4.170 0.000 0.000 0.288 59 I C -0.927 175.006 176.117 -0.307 0.000 0.999 59 I CA -0.478 60.668 61.300 -0.257 0.000 1.129 59 I CB 1.588 39.401 38.000 -0.311 0.000 1.288 59 I HN 0.457 nan 8.210 nan 0.000 0.444 60 L N 6.393 127.471 121.223 -0.241 0.000 2.318 60 L HA 0.446 4.786 4.340 0.000 0.000 0.277 60 L C -0.274 176.496 176.870 -0.167 0.000 1.008 60 L CA -0.660 54.084 54.840 -0.161 0.000 0.846 60 L CB 0.625 42.667 42.059 -0.028 0.000 1.220 60 L HN 0.521 nan 8.230 nan 0.000 0.423 61 H N 2.860 121.933 119.070 0.005 0.000 2.505 61 H HA 0.141 4.697 4.556 0.000 0.000 0.351 61 H C 0.451 175.788 175.328 0.016 0.000 1.151 61 H CA -0.353 55.701 56.048 0.009 0.000 1.339 61 H CB 1.298 31.061 29.762 0.002 0.000 1.483 61 H HN 0.539 nan 8.280 nan 0.000 0.558 62 N N 0.742 119.544 118.700 0.170 0.000 2.714 62 N HA -0.197 4.543 4.740 0.000 0.000 0.253 62 N C -0.956 174.600 175.510 0.077 0.000 1.024 62 N CA 0.095 53.205 53.050 0.099 0.000 0.726 62 N CB -1.532 37.002 38.487 0.078 0.000 0.908 62 N HN 0.462 nan 8.380 nan 0.000 0.542 63 C N 1.040 120.384 119.300 0.074 0.000 2.657 63 C HA 0.166 4.626 4.460 0.000 0.000 0.420 63 C C 0.741 175.765 174.990 0.057 0.000 1.323 63 C CA -0.326 58.727 59.018 0.059 0.000 1.894 63 C CB 0.534 28.305 27.740 0.052 0.000 2.681 63 C HN 0.368 nan 8.230 nan 0.000 0.613 64 Q N 1.440 121.268 119.800 0.048 0.000 2.387 64 Q HA 0.320 4.660 4.340 0.000 0.000 0.273 64 Q C 0.636 176.659 176.000 0.040 0.000 1.089 64 Q CA -0.817 55.012 55.803 0.044 0.000 0.824 64 Q CB 1.472 30.233 28.738 0.037 0.000 1.367 64 Q HN 0.584 nan 8.270 nan 0.000 0.443 65 L N 1.748 122.995 121.223 0.039 0.000 2.051 65 L HA -0.188 4.152 4.340 0.000 0.000 0.214 65 L C 1.886 178.774 176.870 0.028 0.000 1.076 65 L CA 2.591 57.452 54.840 0.035 0.000 0.758 65 L CB -0.759 41.321 42.059 0.034 0.000 0.890 65 L HN 0.962 nan 8.230 nan 0.000 0.433 66 G N -1.967 106.848 108.800 0.026 0.000 2.625 66 G HA2 -0.209 3.751 3.960 0.000 0.000 0.214 66 G HA3 -0.209 3.751 3.960 0.000 0.000 0.214 66 G C 1.433 176.346 174.900 0.021 0.000 1.132 66 G CA 0.548 45.661 45.100 0.021 0.000 0.782 66 G HN 0.387 nan 8.290 nan 0.000 0.538 67 M N 0.416 120.031 119.600 0.025 0.000 2.541 67 M HA 0.076 4.556 4.480 0.000 0.000 0.252 67 M C 0.736 177.053 176.300 0.027 0.000 1.125 67 M CA 0.173 55.488 55.300 0.026 0.000 1.091 67 M CB 0.208 32.828 32.600 0.033 0.000 1.420 67 M HN -0.118 nan 8.290 nan 0.000 0.486 68 T N 1.787 116.358 114.554 0.028 0.000 2.866 68 T HA 0.351 4.702 4.350 0.000 0.000 0.293 68 T C 0.477 175.189 174.700 0.020 0.000 1.005 68 T CA 0.850 62.967 62.100 0.028 0.000 1.162 68 T CB 0.268 69.149 68.868 0.023 0.000 0.968 68 T HN 0.666 nan 8.240 nan 0.000 0.530 69 G N 2.444 111.256 108.800 0.020 0.000 2.356 69 G HA2 0.201 4.161 3.960 0.000 0.000 0.288 69 G HA3 0.201 4.161 3.960 0.000 0.000 0.288 69 G C -1.388 173.506 174.900 -0.009 0.000 1.302 69 G CA -0.994 44.109 45.100 0.006 0.000 0.887 69 G HN 0.704 nan 8.290 nan 0.000 0.521 70 E N -0.477 119.709 120.200 -0.024 0.000 2.290 70 E HA 0.482 4.832 4.350 0.000 0.000 0.277 70 E C -0.268 176.274 176.600 -0.098 0.000 1.035 70 E CA -0.450 55.921 56.400 -0.049 0.000 0.873 70 E CB 1.137 30.817 29.700 -0.034 0.000 1.029 70 E HN 0.371 nan 8.360 nan 0.000 0.419 71 V N 4.559 124.357 119.914 -0.193 0.000 2.427 71 V HA 0.329 4.449 4.120 0.000 0.000 0.286 71 V C -0.104 175.901 176.094 -0.147 0.000 1.034 71 V CA -0.317 61.818 62.300 -0.276 0.000 0.893 71 V CB 1.274 32.608 31.823 -0.815 0.000 0.982 71 V HN 0.785 nan 8.190 nan 0.000 0.452 72 S N 4.799 120.472 115.700 -0.045 0.000 2.570 72 S HA 0.852 5.322 4.470 0.000 0.000 0.286 72 S C -1.167 173.393 174.600 -0.067 0.000 1.099 72 S CA -0.678 57.491 58.200 -0.051 0.000 0.913 72 S CB 2.270 65.432 63.200 -0.064 0.000 1.085 72 S HN 0.594 nan 8.310 nan 0.000 0.480 73 F N 1.042 120.764 119.950 -0.380 0.000 2.569 73 F HA 0.676 5.203 4.527 0.000 0.000 0.312 73 F C -0.868 174.665 175.800 -0.445 0.000 1.109 73 F CA -0.336 57.271 58.000 -0.656 0.000 0.919 73 F CB 2.009 40.350 39.000 -1.097 0.000 1.211 73 F HN 0.865 nan 8.300 nan 0.000 0.446 74 Q N 4.484 123.550 119.800 -1.224 0.000 2.305 74 Q HA 0.789 5.129 4.340 0.000 0.000 0.271 74 Q C -2.097 173.244 176.000 -1.099 0.000 1.046 74 Q CA -0.937 54.367 55.803 -0.833 0.000 0.798 74 Q CB 2.175 30.646 28.738 -0.445 0.000 1.286 74 Q HN 0.927 nan 8.270 nan 0.000 0.435 75 A N 2.915 125.320 122.820 -0.691 0.000 2.499 75 A HA 0.800 5.121 4.320 0.000 0.000 0.280 75 A C 0.082 177.553 177.584 -0.187 0.000 1.135 75 A CA 0.337 52.113 52.037 -0.434 0.000 0.744 75 A CB 0.707 19.505 19.000 -0.337 0.000 1.213 75 A HN 1.568 nan 8.150 nan 0.000 0.434 76 A N 2.616 125.357 122.820 -0.132 0.000 5.382 76 A HA -0.268 4.052 4.320 0.000 0.000 0.307 76 A C 1.222 178.754 177.584 -0.087 0.000 1.937 76 A CA 1.531 53.524 52.037 -0.074 0.000 0.715 76 A CB -1.387 17.591 19.000 -0.035 0.000 1.293 76 A HN 1.126 nan 8.150 nan 0.000 0.374 77 N N 0.652 119.316 118.700 -0.060 0.000 2.336 77 N HA 0.170 4.910 4.740 0.000 0.000 0.189 77 N C -0.102 175.373 175.510 -0.059 0.000 1.113 77 N CA 1.078 54.094 53.050 -0.058 0.000 0.858 77 N CB -0.188 38.277 38.487 -0.037 0.000 0.970 77 N HN 0.723 nan 8.380 nan 0.000 0.471 78 T N 0.985 115.502 114.554 -0.061 0.000 2.779 78 T HA 0.283 4.633 4.350 0.000 0.000 0.296 78 T C 0.205 174.863 174.700 -0.069 0.000 0.938 78 T CA 0.103 62.180 62.100 -0.039 0.000 1.119 78 T CB 1.074 69.941 68.868 -0.002 0.000 0.891 78 T HN -0.046 nan 8.240 nan 0.000 0.526 79 K N 1.683 122.057 120.400 -0.043 0.000 2.422 79 K HA 0.717 5.037 4.320 0.000 0.000 0.251 79 K C -0.684 175.908 176.600 -0.013 0.000 0.933 79 K CA -0.719 55.535 56.287 -0.056 0.000 0.798 79 K CB 2.354 34.809 32.500 -0.074 0.000 1.238 79 K HN 0.518 nan 8.250 nan 0.000 0.428 80 S N 0.514 116.211 115.700 -0.006 0.000 2.537 80 S HA 0.844 5.314 4.470 0.000 0.000 0.270 80 S C -2.001 172.584 174.600 -0.025 0.000 1.142 80 S CA -0.520 57.676 58.200 -0.006 0.000 0.870 80 S CB 1.597 64.792 63.200 -0.007 0.000 1.112 80 S HN 0.692 nan 8.310 nan 0.000 0.466 81 A N 1.645 124.454 122.820 -0.018 0.000 2.572 81 A HA 1.012 5.332 4.320 0.000 0.000 0.295 81 A C -0.760 176.822 177.584 -0.004 0.000 1.072 81 A CA -0.129 51.891 52.037 -0.029 0.000 0.691 81 A CB 1.391 20.373 19.000 -0.031 0.000 1.291 81 A HN 1.701 nan 8.150 nan 0.000 0.404 82 A N 1.020 123.831 122.820 -0.016 0.000 2.602 82 A HA 0.780 5.100 4.320 0.000 0.000 0.290 82 A C -0.959 176.652 177.584 0.045 0.000 1.114 82 A CA -0.756 51.313 52.037 0.054 0.000 0.683 82 A CB 0.968 20.055 19.000 0.145 0.000 1.281 82 A HN 0.850 nan 8.150 nan 0.000 0.416 83 N N 0.025 118.793 118.700 0.114 0.000 2.473 83 N HA 0.524 5.264 4.740 0.000 0.000 0.291 83 N C -0.958 174.686 175.510 0.224 0.000 1.083 83 N CA -0.460 52.653 53.050 0.104 0.000 0.951 83 N CB 1.717 40.247 38.487 0.070 0.000 1.164 83 N HN 0.551 nan 8.380 nan 0.000 0.480 84 L N 2.474 123.813 121.223 0.193 0.000 2.265 84 L HA 0.370 4.710 4.340 0.000 0.000 0.289 84 L C -0.841 176.095 176.870 0.110 0.000 1.033 84 L CA -0.472 54.529 54.840 0.269 0.000 0.814 84 L CB 0.369 42.574 42.059 0.243 0.000 1.203 84 L HN 0.481 nan 8.230 nan 0.000 0.423 85 K N 5.203 125.641 120.400 0.063 0.000 2.389 85 K HA 0.325 4.645 4.320 0.000 0.000 0.261 85 K C -0.649 175.935 176.600 -0.026 0.000 1.014 85 K CA -0.523 55.769 56.287 0.009 0.000 0.920 85 K CB 1.776 34.267 32.500 -0.015 0.000 1.149 85 K HN 0.470 nan 8.250 nan 0.000 0.444 86 V N 0.998 120.907 119.914 -0.007 0.000 2.406 86 V HA 0.387 4.507 4.120 0.000 0.000 0.272 86 V C -0.254 175.831 176.094 -0.014 0.000 1.043 86 V CA -0.761 61.530 62.300 -0.015 0.000 0.915 86 V CB 0.443 32.279 31.823 0.021 0.000 0.988 86 V HN 0.641 nan 8.190 nan 0.000 0.466 87 K N 3.002 123.376 120.400 -0.042 0.000 2.203 87 K HA 0.535 4.855 4.320 0.000 0.000 0.251 87 K C -0.371 176.328 176.600 0.164 0.000 0.944 87 K CA -0.645 55.659 56.287 0.028 0.000 0.829 87 K CB 2.738 35.219 32.500 -0.030 0.000 1.125 87 K HN 0.702 nan 8.250 nan 0.000 0.430 88 E N 3.903 124.189 120.200 0.144 0.000 2.341 88 E HA 0.111 4.461 4.350 0.000 0.000 0.279 88 E C -0.394 176.289 176.600 0.138 0.000 1.395 88 E CA -0.357 56.120 56.400 0.129 0.000 1.648 88 E CB -0.291 29.456 29.700 0.078 0.000 1.524 88 E HN 0.679 nan 8.360 nan 0.000 0.462 89 L N 0.000 121.371 121.223 0.247 0.000 2.949 89 L HA 0.000 4.340 4.340 0.000 0.000 0.249 89 L CA 0.000 54.997 54.840 0.261 0.000 0.813 89 L CB 0.000 42.018 42.059 -0.069 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502