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 1jqy_1_P DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.016 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.012 19.000 0.021 0.000 0.831 2 P HA 0.228 nan 4.420 nan 0.000 0.269 2 P C -0.365 176.942 177.300 0.011 0.000 1.215 2 P CA 0.177 63.288 63.100 0.017 0.000 0.780 2 P CB 0.816 32.533 31.700 0.029 0.000 0.898 3 Q N -0.417 119.386 119.800 0.005 0.000 2.316 3 Q HA 0.097 4.437 4.340 -0.000 0.000 0.235 3 Q C 0.654 176.653 176.000 -0.003 0.000 0.863 3 Q CA 0.487 56.290 55.803 0.001 0.000 0.939 3 Q CB 0.738 29.476 28.738 0.000 0.000 1.108 3 Q HN 0.728 nan 8.270 nan 0.000 0.522 4 T N -3.355 111.196 114.554 -0.004 0.000 2.864 4 T HA 0.398 4.747 4.350 -0.000 0.000 0.289 4 T C 0.725 175.416 174.700 -0.015 0.000 1.082 4 T CA -0.810 61.284 62.100 -0.011 0.000 1.009 4 T CB 1.233 70.093 68.868 -0.013 0.000 1.234 4 T HN 0.058 nan 8.240 nan 0.000 0.526 5 I N 0.288 120.842 120.570 -0.026 0.000 2.394 5 I HA -0.101 4.069 4.170 -0.000 0.000 0.251 5 I C 2.056 178.148 176.117 -0.043 0.000 1.136 5 I CA 1.421 62.695 61.300 -0.042 0.000 1.425 5 I CB -0.191 37.774 38.000 -0.057 0.000 1.079 5 I HN 0.825 nan 8.210 nan 0.000 0.425 6 T N 0.060 114.593 114.554 -0.035 0.000 2.812 6 T HA -0.175 4.175 4.350 -0.000 0.000 0.264 6 T C 1.714 176.405 174.700 -0.015 0.000 1.042 6 T CA 1.407 63.488 62.100 -0.032 0.000 1.140 6 T CB -0.153 68.696 68.868 -0.031 0.000 0.870 6 T HN 0.413 nan 8.240 nan 0.000 0.445 7 E N 0.426 120.621 120.200 -0.008 0.000 2.077 7 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 7 E C 2.121 178.736 176.600 0.023 0.000 0.989 7 E CA 0.729 57.131 56.400 0.003 0.000 0.800 7 E CB -0.159 29.542 29.700 0.001 0.000 0.746 7 E HN 0.340 nan 8.360 nan 0.000 0.452 8 L N 0.020 121.262 121.223 0.032 0.000 2.027 8 L HA -0.188 4.152 4.340 -0.000 0.000 0.206 8 L C 2.534 179.492 176.870 0.146 0.000 1.074 8 L CA 1.401 56.291 54.840 0.084 0.000 0.745 8 L CB -0.340 41.745 42.059 0.043 0.000 0.898 8 L HN 0.286 nan 8.230 nan 0.000 0.433 9 c N -0.758 117.867 118.600 0.043 0.000 2.425 9 c HA -0.152 4.418 4.570 -0.000 0.000 0.277 9 c C 3.074 177.217 174.090 0.088 0.000 1.280 9 c CA 1.346 57.686 56.329 0.018 0.000 1.744 9 c CB -0.877 41.586 42.510 -0.078 0.000 1.989 9 c HN 0.698 nan 8.230 nan 0.000 0.491 10 S N 0.399 116.127 115.700 0.047 0.000 2.365 10 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 10 S C 1.522 176.142 174.600 0.033 0.000 1.039 10 S CA 1.739 59.955 58.200 0.028 0.000 1.033 10 S CB -0.499 62.705 63.200 0.005 0.000 0.887 10 S HN 0.722 nan 8.310 nan 0.000 0.447 11 E N -0.499 119.714 120.200 0.022 0.000 2.284 11 E HA -0.167 4.183 4.350 -0.000 0.000 0.200 11 E C -0.397 176.009 176.600 -0.324 0.000 1.008 11 E CA 0.936 57.251 56.400 -0.142 0.000 0.829 11 E CB -0.129 29.457 29.700 -0.191 0.000 0.744 11 E HN 0.554 nan 8.360 nan 0.000 0.491 12 Y N -0.452 119.855 120.300 0.013 0.000 2.457 12 Y HA 0.354 4.904 4.550 0.000 0.000 0.333 12 Y C 0.543 176.489 175.900 0.077 0.000 1.119 12 Y CA -1.105 57.036 58.100 0.067 0.000 1.143 12 Y CB 1.011 39.505 38.460 0.056 0.000 1.230 12 Y HN -0.218 nan 8.280 nan 0.000 0.469 13 R N 0.999 121.655 120.500 0.260 0.000 2.528 13 R HA 0.313 4.653 4.340 -0.000 0.000 0.271 13 R C -0.374 176.097 176.300 0.285 0.000 1.056 13 R CA -0.204 56.015 56.100 0.198 0.000 1.117 13 R CB 0.017 30.399 30.300 0.137 0.000 1.085 13 R HN 0.826 nan 8.270 nan 0.000 0.530 14 N N -0.365 118.456 118.700 0.202 0.000 2.754 14 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 14 N C -1.344 174.318 175.510 0.254 0.000 1.093 14 N CA 1.273 54.461 53.050 0.231 0.000 0.699 14 N CB -1.048 37.602 38.487 0.271 0.000 1.016 14 N HN 0.820 nan 8.380 nan 0.000 0.552 15 T N -2.381 112.249 114.554 0.126 0.000 2.924 15 T HA 0.657 5.007 4.350 -0.000 0.000 0.291 15 T C -0.550 174.141 174.700 -0.015 0.000 1.045 15 T CA -0.864 61.232 62.100 -0.007 0.000 1.015 15 T CB 2.772 71.544 68.868 -0.159 0.000 1.103 15 T HN 0.283 nan 8.240 nan 0.000 0.496 16 Q N 0.934 120.705 119.800 -0.049 0.000 2.462 16 Q HA 0.550 4.890 4.340 -0.000 0.000 0.285 16 Q C -1.654 174.283 176.000 -0.104 0.000 1.035 16 Q CA -1.223 54.530 55.803 -0.083 0.000 0.799 16 Q CB 1.693 30.356 28.738 -0.125 0.000 1.452 16 Q HN 0.588 nan 8.270 nan 0.000 0.404 17 I N 2.541 123.033 120.570 -0.130 0.000 2.325 17 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 17 I C -0.879 175.142 176.117 -0.160 0.000 1.019 17 I CA -0.486 60.747 61.300 -0.111 0.000 1.302 17 I CB 0.195 38.139 38.000 -0.093 0.000 1.401 17 I HN 0.649 nan 8.210 nan 0.000 0.485 18 Y N 4.087 124.325 120.300 -0.102 0.000 2.326 18 Y HA 0.204 4.754 4.550 -0.000 0.000 0.337 18 Y C 0.866 176.700 175.900 -0.109 0.000 1.023 18 Y CA -0.196 57.860 58.100 -0.073 0.000 1.143 18 Y CB 1.383 39.821 38.460 -0.037 0.000 1.183 18 Y HN 0.402 nan 8.280 nan 0.000 0.485 19 T N 5.947 120.526 114.554 0.042 0.000 2.794 19 T HA 0.222 4.572 4.350 -0.000 0.000 0.304 19 T C 1.115 175.804 174.700 -0.019 0.000 0.973 19 T CA -0.211 61.884 62.100 -0.008 0.000 0.972 19 T CB 0.176 69.032 68.868 -0.021 0.000 0.952 19 T HN 0.490 nan 8.240 nan 0.000 0.509 20 I N 2.052 122.565 120.570 -0.095 0.000 2.556 20 I HA 0.076 4.246 4.170 -0.000 0.000 0.251 20 I C 1.603 177.650 176.117 -0.116 0.000 1.105 20 I CA 0.462 61.640 61.300 -0.204 0.000 1.436 20 I CB -0.819 36.889 38.000 -0.487 0.000 1.139 20 I HN 0.734 nan 8.210 nan 0.000 0.438 21 N N 2.914 121.571 118.700 -0.071 0.000 2.689 21 N HA -0.230 4.510 4.740 -0.000 0.000 0.263 21 N C -0.663 174.855 175.510 0.012 0.000 0.987 21 N CA 0.763 53.801 53.050 -0.019 0.000 0.782 21 N CB -0.463 38.018 38.487 -0.010 0.000 0.903 21 N HN 0.464 nan 8.380 nan 0.000 0.547 22 D N -0.227 120.202 120.400 0.048 0.000 2.648 22 D HA 0.208 4.848 4.640 -0.000 0.000 0.244 22 D C -0.792 175.648 176.300 0.233 0.000 1.244 22 D CA -0.617 53.459 54.000 0.126 0.000 0.772 22 D CB 1.037 41.925 40.800 0.146 0.000 1.379 22 D HN 0.295 nan 8.370 nan 0.000 0.428 23 K N 1.072 121.582 120.400 0.183 0.000 2.187 23 K HA 0.361 4.681 4.320 -0.000 0.000 0.247 23 K C 0.133 176.880 176.600 0.244 0.000 1.019 23 K CA -0.439 55.952 56.287 0.173 0.000 0.893 23 K CB 0.585 33.123 32.500 0.062 0.000 1.025 23 K HN 0.397 nan 8.250 nan 0.000 0.500 24 I N 2.168 122.810 120.570 0.119 0.000 2.529 24 I HA -0.081 4.089 4.170 -0.000 0.000 0.284 24 I C 1.233 177.383 176.117 0.055 0.000 1.082 24 I CA -0.416 60.832 61.300 -0.086 0.000 1.406 24 I CB 0.969 38.966 38.000 -0.005 0.000 1.405 24 I HN 0.653 nan 8.210 nan 0.000 0.548 25 L N 5.851 127.049 121.223 -0.042 0.000 2.102 25 L HA 0.082 4.422 4.340 -0.000 0.000 0.202 25 L C 0.870 177.821 176.870 0.134 0.000 1.076 25 L CA 1.372 56.249 54.840 0.063 0.000 0.761 25 L CB -0.075 41.997 42.059 0.023 0.000 0.921 25 L HN 0.752 nan 8.230 nan 0.000 0.444 26 S N -2.133 113.560 115.700 -0.011 0.000 2.541 26 S HA 0.452 4.922 4.470 -0.000 0.000 0.271 26 S C -1.305 173.156 174.600 -0.232 0.000 1.133 26 S CA -0.633 57.510 58.200 -0.094 0.000 0.876 26 S CB 1.225 64.374 63.200 -0.086 0.000 1.105 26 S HN 0.185 nan 8.310 nan 0.000 0.470 27 Y N 1.356 121.302 120.300 -0.590 0.000 2.350 27 Y HA 0.668 5.218 4.550 -0.000 0.000 0.338 27 Y C -0.818 174.877 175.900 -0.342 0.000 0.961 27 Y CA -0.130 57.664 58.100 -0.509 0.000 1.100 27 Y CB 2.173 40.126 38.460 -0.844 0.000 1.179 27 Y HN 0.866 nan 8.280 nan 0.000 0.454 28 T N 6.453 120.562 114.554 -0.743 0.000 2.861 28 T HA 0.333 4.683 4.350 -0.000 0.000 0.287 28 T C -1.568 172.716 174.700 -0.693 0.000 1.003 28 T CA -0.801 60.983 62.100 -0.528 0.000 0.977 28 T CB 1.416 70.103 68.868 -0.300 0.000 0.996 28 T HN 0.689 nan 8.240 nan 0.000 0.448 29 E N 1.600 121.538 120.200 -0.436 0.000 2.275 29 E HA 0.543 4.893 4.350 -0.000 0.000 0.270 29 E C -1.485 175.030 176.600 -0.142 0.000 0.882 29 E CA -0.567 55.646 56.400 -0.312 0.000 0.758 29 E CB 1.738 31.323 29.700 -0.192 0.000 1.195 29 E HN 0.520 nan 8.360 nan 0.000 0.419 30 S N 3.962 119.597 115.700 -0.108 0.000 2.502 30 S HA 0.379 4.849 4.470 -0.000 0.000 0.304 30 S C 0.187 174.764 174.600 -0.039 0.000 1.097 30 S CA -0.635 57.525 58.200 -0.066 0.000 1.045 30 S CB 0.745 63.905 63.200 -0.066 0.000 1.019 30 S HN 0.636 nan 8.310 nan 0.000 0.481 31 M N 3.732 123.316 119.600 -0.026 0.000 2.404 31 M HA 0.589 5.069 4.480 -0.000 0.000 0.271 31 M C 0.344 176.635 176.300 -0.015 0.000 1.128 31 M CA -0.536 54.755 55.300 -0.015 0.000 0.982 31 M CB 0.312 32.907 32.600 -0.008 0.000 1.445 31 M HN 0.450 nan 8.290 nan 0.000 0.495 32 A N 1.510 124.318 122.820 -0.019 0.000 2.388 32 A HA 0.640 4.960 4.320 -0.000 0.000 0.257 32 A C 0.856 178.432 177.584 -0.013 0.000 1.095 32 A CA -0.145 51.883 52.037 -0.016 0.000 0.791 32 A CB -0.159 18.829 19.000 -0.019 0.000 1.029 32 A HN 0.603 nan 8.150 nan 0.000 0.489 33 G N 1.427 110.221 108.800 -0.010 0.000 2.178 33 G HA2 0.304 4.264 3.960 -0.000 0.000 0.244 33 G HA3 0.304 4.264 3.960 -0.000 0.000 0.244 33 G C 0.598 175.493 174.900 -0.008 0.000 1.213 33 G CA 0.389 45.484 45.100 -0.008 0.000 0.912 33 G HN 0.950 nan 8.290 nan 0.000 0.474 34 K N 0.584 120.981 120.400 -0.006 0.000 3.472 34 K HA -0.156 4.164 4.320 -0.000 0.000 0.315 34 K C 0.674 177.270 176.600 -0.006 0.000 1.320 34 K CA 1.185 57.469 56.287 -0.004 0.000 0.962 34 K CB -0.732 31.766 32.500 -0.004 0.000 1.251 34 K HN 0.584 nan 8.250 nan 0.000 0.443 35 R N 1.131 121.624 120.500 -0.011 0.000 2.834 35 R HA 0.138 4.478 4.340 -0.000 0.000 0.362 35 R C -0.711 175.577 176.300 -0.021 0.000 1.147 35 R CA -0.227 55.863 56.100 -0.016 0.000 1.125 35 R CB 0.434 30.721 30.300 -0.022 0.000 1.361 35 R HN 0.149 nan 8.270 nan 0.000 0.598 36 E N 2.381 122.573 120.200 -0.014 0.000 1.865 36 E HA 0.212 4.562 4.350 -0.000 0.000 0.269 36 E C 0.566 177.154 176.600 -0.020 0.000 1.177 36 E CA 0.134 56.524 56.400 -0.017 0.000 0.932 36 E CB 0.436 30.129 29.700 -0.012 0.000 1.066 36 E HN 0.290 nan 8.360 nan 0.000 0.405 37 M N -0.984 118.596 119.600 -0.034 0.000 2.880 37 M HA 0.673 5.153 4.480 -0.000 0.000 0.269 37 M C -1.463 174.788 176.300 -0.081 0.000 1.248 37 M CA -1.167 54.110 55.300 -0.039 0.000 0.821 37 M CB 1.519 34.101 32.600 -0.030 0.000 1.650 37 M HN -0.012 nan 8.290 nan 0.000 0.479 38 V N 1.383 121.242 119.914 -0.092 0.000 2.823 38 V HA 0.710 4.830 4.120 -0.000 0.000 0.312 38 V C -1.029 174.974 176.094 -0.153 0.000 1.072 38 V CA -0.535 61.652 62.300 -0.189 0.000 0.937 38 V CB 2.303 34.058 31.823 -0.113 0.000 1.013 38 V HN 0.767 nan 8.190 nan 0.000 0.430 39 I N 5.145 125.568 120.570 -0.245 0.000 2.571 39 I HA 0.564 4.734 4.170 -0.000 0.000 0.289 39 I C -0.724 175.276 176.117 -0.195 0.000 1.115 39 I CA -0.404 60.804 61.300 -0.154 0.000 1.045 39 I CB 1.948 39.864 38.000 -0.139 0.000 1.238 39 I HN 0.604 nan 8.210 nan 0.000 0.424 40 I N 2.475 122.989 120.570 -0.093 0.000 2.740 40 I HA 0.874 5.044 4.170 -0.000 0.000 0.303 40 I C -0.288 175.724 176.117 -0.175 0.000 1.044 40 I CA -0.398 60.816 61.300 -0.142 0.000 1.064 40 I CB 2.379 40.313 38.000 -0.110 0.000 1.249 40 I HN 0.566 nan 8.210 nan 0.000 0.433 41 T N 0.532 114.916 114.554 -0.283 0.000 2.906 41 T HA 0.704 5.054 4.350 -0.000 0.000 0.295 41 T C -0.939 173.514 174.700 -0.411 0.000 1.075 41 T CA -0.549 61.409 62.100 -0.236 0.000 1.005 41 T CB 1.649 70.445 68.868 -0.121 0.000 1.136 41 T HN 0.462 nan 8.240 nan 0.000 0.498 42 F N 0.367 120.327 119.950 0.016 0.000 2.556 42 F HA 0.605 5.132 4.527 -0.000 0.000 0.327 42 F C 1.694 177.507 175.800 0.021 0.000 1.059 42 F CA -1.351 56.677 58.000 0.047 0.000 0.953 42 F CB 1.986 41.028 39.000 0.070 0.000 1.227 42 F HN 0.620 nan 8.300 nan 0.000 0.478 43 K N 0.289 120.827 120.400 0.230 0.000 2.218 43 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 43 K C 1.882 178.546 176.600 0.107 0.000 1.046 43 K CA 1.584 57.950 56.287 0.132 0.000 0.933 43 K CB -0.084 32.491 32.500 0.125 0.000 0.728 43 K HN 0.647 nan 8.250 nan 0.000 0.454 44 S N -1.528 114.251 115.700 0.132 0.000 2.555 44 S HA 0.047 4.516 4.470 -0.000 0.000 0.230 44 S C 1.445 176.081 174.600 0.060 0.000 0.978 44 S CA 0.745 58.997 58.200 0.087 0.000 0.934 44 S CB 0.099 63.347 63.200 0.081 0.000 0.766 44 S HN 0.500 nan 8.310 nan 0.000 0.533 45 G N 0.132 108.966 108.800 0.057 0.000 2.258 45 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.233 45 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.233 45 G C -0.178 174.696 174.900 -0.043 0.000 1.006 45 G CA 0.007 45.112 45.100 0.008 0.000 0.620 45 G HN 0.591 nan 8.290 nan 0.000 0.511 46 E N 1.091 121.258 120.200 -0.055 0.000 2.366 46 E HA 0.577 4.927 4.350 -0.000 0.000 0.266 46 E C 0.024 176.443 176.600 -0.302 0.000 1.051 46 E CA 0.561 56.793 56.400 -0.280 0.000 0.884 46 E CB 0.932 30.345 29.700 -0.479 0.000 1.006 46 E HN 0.166 nan 8.360 nan 0.000 0.417 47 T N 2.448 116.667 114.554 -0.558 0.000 2.841 47 T HA 0.629 4.979 4.350 -0.000 0.000 0.283 47 T C -1.079 173.239 174.700 -0.636 0.000 1.000 47 T CA -0.587 61.270 62.100 -0.405 0.000 0.977 47 T CB 0.399 69.127 68.868 -0.233 0.000 0.979 47 T HN 0.218 nan 8.240 nan 0.000 0.446 48 F N 1.061 121.013 119.950 0.003 0.000 2.643 48 F HA 0.592 5.119 4.527 -0.000 0.000 0.314 48 F C -0.141 175.661 175.800 0.003 0.000 1.096 48 F CA -1.121 56.888 58.000 0.016 0.000 0.953 48 F CB 2.087 41.119 39.000 0.053 0.000 1.345 48 F HN 0.514 nan 8.300 nan 0.000 0.468 49 Q N 0.165 120.114 119.800 0.248 0.000 2.423 49 Q HA 0.819 5.159 4.340 -0.000 0.000 0.278 49 Q C -2.199 173.886 176.000 0.142 0.000 1.097 49 Q CA -1.036 54.848 55.803 0.136 0.000 0.809 49 Q CB 2.529 31.326 28.738 0.098 0.000 1.391 49 Q HN 0.456 nan 8.270 nan 0.000 0.428 50 V N 2.356 122.325 119.914 0.093 0.000 2.333 50 V HA 0.228 4.348 4.120 -0.000 0.000 0.274 50 V C -0.119 176.019 176.094 0.074 0.000 1.028 50 V CA -0.534 61.821 62.300 0.092 0.000 0.851 50 V CB 0.869 32.729 31.823 0.062 0.000 1.000 50 V HN 0.809 nan 8.190 nan 0.000 0.456 51 E N 2.515 122.781 120.200 0.109 0.000 2.422 51 E HA 0.184 4.534 4.350 -0.000 0.000 0.260 51 E C -0.276 176.358 176.600 0.057 0.000 1.108 51 E CA -0.409 56.048 56.400 0.095 0.000 0.943 51 E CB 1.019 30.808 29.700 0.149 0.000 0.961 51 E HN 0.467 nan 8.360 nan 0.000 0.443 52 V N 4.116 124.060 119.914 0.050 0.000 2.617 52 V HA -0.025 4.095 4.120 -0.000 0.000 0.304 52 V C -1.977 174.155 176.094 0.064 0.000 1.040 52 V CA -0.861 61.458 62.300 0.032 0.000 1.149 52 V CB 0.041 31.881 31.823 0.030 0.000 0.914 52 V HN 0.607 nan 8.190 nan 0.000 0.487 53 P HA 0.341 nan 4.420 nan 0.000 0.266 53 P C 0.229 177.625 177.300 0.160 0.000 1.195 53 P CA 0.568 63.661 63.100 -0.012 0.000 0.768 53 P CB 0.604 32.265 31.700 -0.064 0.000 0.838 54 G N -0.138 108.882 108.800 0.366 0.000 2.682 54 G HA2 0.327 4.287 3.960 -0.000 0.000 0.303 54 G HA3 0.327 4.287 3.960 -0.000 0.000 0.303 54 G C 0.592 175.540 174.900 0.080 0.000 1.341 54 G CA -0.288 44.898 45.100 0.143 0.000 0.784 54 G HN 0.301 nan 8.290 nan 0.000 0.497 55 S N -0.001 115.698 115.700 -0.002 0.000 2.442 55 S HA -0.175 4.295 4.470 -0.000 0.000 0.236 55 S C 2.084 176.632 174.600 -0.087 0.000 1.007 55 S CA 1.730 59.914 58.200 -0.027 0.000 0.965 55 S CB -0.207 62.976 63.200 -0.029 0.000 0.773 55 S HN 0.760 nan 8.310 nan 0.000 0.504 56 Q N 1.902 121.584 119.800 -0.198 0.000 2.226 56 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 56 Q C -0.165 175.615 176.000 -0.367 0.000 0.975 56 Q CA 1.143 56.750 55.803 -0.327 0.000 0.866 56 Q CB -0.833 27.613 28.738 -0.487 0.000 0.915 56 Q HN 0.709 nan 8.270 nan 0.000 0.440 57 H N 1.373 120.402 119.070 -0.069 0.000 2.562 57 H HA 0.372 4.928 4.556 -0.000 0.000 0.352 57 H C 0.402 175.722 175.328 -0.013 0.000 1.125 57 H CA -0.381 55.640 56.048 -0.044 0.000 1.379 57 H CB 0.849 30.592 29.762 -0.032 0.000 1.464 57 H HN 0.283 nan 8.280 nan 0.000 0.563 58 I N -1.069 119.577 120.570 0.127 0.000 2.834 58 I HA 0.164 4.334 4.170 -0.000 0.000 0.305 58 I C 0.454 176.622 176.117 0.084 0.000 1.008 58 I CA -0.797 60.554 61.300 0.085 0.000 1.273 58 I CB 1.065 39.111 38.000 0.076 0.000 1.432 58 I HN 0.479 nan 8.210 nan 0.000 0.557 59 D N 1.886 122.321 120.400 0.058 0.000 2.123 59 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 59 D C 2.305 178.630 176.300 0.042 0.000 0.992 59 D CA 2.171 56.197 54.000 0.044 0.000 0.833 59 D CB -0.197 40.622 40.800 0.032 0.000 0.954 59 D HN 0.806 nan 8.370 nan 0.000 0.455 60 S N 0.163 115.892 115.700 0.048 0.000 2.442 60 S HA -0.174 4.296 4.470 -0.000 0.000 0.236 60 S C 1.774 176.403 174.600 0.049 0.000 1.007 60 S CA 0.744 58.972 58.200 0.046 0.000 0.965 60 S CB -0.349 62.882 63.200 0.052 0.000 0.773 60 S HN 0.299 nan 8.310 nan 0.000 0.504 61 Q N 0.474 120.312 119.800 0.064 0.000 2.369 61 Q HA 0.024 4.364 4.340 -0.000 0.000 0.206 61 Q C 1.579 177.570 176.000 -0.015 0.000 0.963 61 Q CA 0.576 56.410 55.803 0.053 0.000 0.894 61 Q CB 0.011 28.824 28.738 0.124 0.000 0.965 61 Q HN 0.376 nan 8.270 nan 0.000 0.475 62 K N 1.186 121.576 120.400 -0.017 0.000 2.009 62 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 62 K C 1.691 178.271 176.600 -0.034 0.000 1.049 62 K CA 1.389 57.651 56.287 -0.042 0.000 0.929 62 K CB -0.278 32.211 32.500 -0.020 0.000 0.714 62 K HN 0.134 nan 8.250 nan 0.000 0.440 63 K N 0.265 120.658 120.400 -0.011 0.000 2.217 63 K HA 0.072 4.392 4.320 -0.000 0.000 0.202 63 K C 2.080 178.678 176.600 -0.003 0.000 1.051 63 K CA 0.879 57.163 56.287 -0.005 0.000 0.952 63 K CB -0.020 32.482 32.500 0.004 0.000 0.736 63 K HN 0.143 nan 8.250 nan 0.000 0.453 64 A N 1.330 124.150 122.820 -0.000 0.000 1.929 64 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 64 A C 2.011 179.594 177.584 -0.002 0.000 1.176 64 A CA 0.890 52.931 52.037 0.008 0.000 0.628 64 A CB -0.383 18.632 19.000 0.025 0.000 0.816 64 A HN 0.129 nan 8.150 nan 0.000 0.444 65 I N -0.195 120.357 120.570 -0.031 0.000 2.226 65 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 65 I C 2.283 178.386 176.117 -0.024 0.000 1.100 65 I CA 1.172 62.443 61.300 -0.049 0.000 1.374 65 I CB -0.297 37.616 38.000 -0.145 0.000 1.057 65 I HN 0.279 nan 8.210 nan 0.000 0.413 66 E N 0.517 120.704 120.200 -0.021 0.000 2.152 66 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 66 E C 2.118 178.723 176.600 0.009 0.000 0.983 66 E CA 0.772 57.169 56.400 -0.004 0.000 0.818 66 E CB -0.362 29.334 29.700 -0.006 0.000 0.758 66 E HN 0.445 nan 8.360 nan 0.000 0.467 67 R N 0.210 120.714 120.500 0.007 0.000 2.092 67 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 67 R C 2.234 178.546 176.300 0.020 0.000 1.119 67 R CA 1.335 57.443 56.100 0.012 0.000 0.970 67 R CB -0.131 30.175 30.300 0.010 0.000 0.864 67 R HN 0.045 nan 8.270 nan 0.000 0.440 68 M N 1.330 120.944 119.600 0.023 0.000 2.117 68 M HA -0.113 4.367 4.480 -0.000 0.000 0.262 68 M C 1.611 177.944 176.300 0.056 0.000 1.065 68 M CA 1.808 57.129 55.300 0.034 0.000 1.114 68 M CB -0.075 32.545 32.600 0.035 0.000 1.361 68 M HN 0.004 nan 8.290 nan 0.000 0.408 69 K N -0.235 120.199 120.400 0.057 0.000 2.097 69 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 69 K C 1.596 178.255 176.600 0.098 0.000 1.049 69 K CA 1.510 57.853 56.287 0.093 0.000 0.933 69 K CB -0.349 32.196 32.500 0.074 0.000 0.717 69 K HN 0.373 nan 8.250 nan 0.000 0.442 70 D N 0.131 120.563 120.400 0.054 0.000 2.117 70 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 70 D C 1.873 178.184 176.300 0.018 0.000 0.982 70 D CA 1.251 55.269 54.000 0.031 0.000 0.828 70 D CB -0.437 40.374 40.800 0.018 0.000 0.967 70 D HN 0.094 nan 8.370 nan 0.000 0.464 71 T N 1.275 115.845 114.554 0.027 0.000 2.684 71 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 71 T C 2.205 176.926 174.700 0.037 0.000 1.036 71 T CA 0.643 62.757 62.100 0.024 0.000 1.148 71 T CB -0.352 68.533 68.868 0.027 0.000 0.863 71 T HN 0.120 nan 8.240 nan 0.000 0.436 72 L N 0.452 121.718 121.223 0.073 0.000 2.042 72 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 72 L C 2.858 179.753 176.870 0.043 0.000 1.076 72 L CA 1.469 56.379 54.840 0.117 0.000 0.749 72 L CB -0.521 41.662 42.059 0.207 0.000 0.893 72 L HN 0.198 nan 8.230 nan 0.000 0.432 73 R N 0.433 120.879 120.500 -0.091 0.000 2.070 73 R HA -0.214 4.126 4.340 -0.000 0.000 0.233 73 R C 2.319 178.498 176.300 -0.202 0.000 1.137 73 R CA 1.880 57.709 56.100 -0.451 0.000 0.945 73 R CB -0.313 29.769 30.300 -0.363 0.000 0.845 73 R HN 0.203 nan 8.270 nan 0.000 0.430 74 I N 0.872 121.384 120.570 -0.095 0.000 2.493 74 I HA -0.172 3.998 4.170 -0.000 0.000 0.254 74 I C 1.633 177.726 176.117 -0.039 0.000 1.160 74 I CA 1.610 62.875 61.300 -0.059 0.000 1.445 74 I CB -0.113 37.864 38.000 -0.038 0.000 1.086 74 I HN 0.190 nan 8.210 nan 0.000 0.433 75 T N -0.345 114.205 114.554 -0.007 0.000 2.777 75 T HA -0.221 4.129 4.350 -0.000 0.000 0.266 75 T C 1.658 176.356 174.700 -0.004 0.000 1.040 75 T CA 1.921 64.029 62.100 0.012 0.000 1.141 75 T CB -0.539 68.362 68.868 0.054 0.000 0.868 75 T HN 0.502 nan 8.240 nan 0.000 0.444 76 Y N 1.977 122.226 120.300 -0.086 0.000 2.070 76 Y HA -0.096 4.454 4.550 -0.000 0.000 0.279 76 Y C 2.057 177.902 175.900 -0.092 0.000 1.134 76 Y CA 1.231 59.276 58.100 -0.092 0.000 1.113 76 Y CB -0.716 37.657 38.460 -0.145 0.000 0.981 76 Y HN 0.071 nan 8.280 nan 0.000 0.487 77 L N 0.016 121.084 121.223 -0.258 0.000 2.129 77 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 77 L C 2.289 179.018 176.870 -0.235 0.000 1.087 77 L CA 2.124 56.808 54.840 -0.260 0.000 0.757 77 L CB -0.989 41.020 42.059 -0.084 0.000 0.896 77 L HN 0.509 nan 8.230 nan 0.000 0.434 78 T N -4.669 109.783 114.554 -0.170 0.000 3.081 78 T HA 0.048 4.398 4.350 -0.000 0.000 0.250 78 T C 0.664 175.285 174.700 -0.132 0.000 1.100 78 T CA -0.018 62.010 62.100 -0.121 0.000 1.038 78 T CB 0.008 68.833 68.868 -0.071 0.000 0.962 78 T HN 0.385 nan 8.240 nan 0.000 0.516 79 E N 0.860 120.945 120.200 -0.192 0.000 2.513 79 E HA -0.140 4.210 4.350 -0.000 0.000 0.257 79 E C -0.783 175.779 176.600 -0.063 0.000 1.098 79 E CA 0.390 56.698 56.400 -0.153 0.000 0.752 79 E CB -2.253 27.362 29.700 -0.141 0.000 1.324 79 E HN 0.521 nan 8.360 nan 0.000 0.403 80 T N 0.854 115.385 114.554 -0.038 0.000 2.884 80 T HA 0.190 4.540 4.350 -0.000 0.000 0.298 80 T C 0.432 175.155 174.700 0.037 0.000 0.998 80 T CA -0.344 61.755 62.100 -0.001 0.000 1.124 80 T CB 0.974 69.842 68.868 0.001 0.000 0.931 80 T HN 0.075 nan 8.240 nan 0.000 0.531 81 K N 2.746 123.171 120.400 0.043 0.000 2.412 81 K HA 0.229 4.549 4.320 -0.000 0.000 0.281 81 K C -0.136 176.512 176.600 0.080 0.000 1.027 81 K CA 0.014 56.343 56.287 0.070 0.000 0.989 81 K CB 0.235 32.761 32.500 0.044 0.000 0.935 81 K HN 0.498 nan 8.250 nan 0.000 0.475 82 I N 3.334 123.980 120.570 0.127 0.000 2.365 82 I HA 0.008 4.178 4.170 -0.000 0.000 0.291 82 I C 0.864 176.997 176.117 0.026 0.000 1.004 82 I CA -0.166 61.194 61.300 0.100 0.000 1.311 82 I CB 1.527 39.642 38.000 0.191 0.000 1.401 82 I HN 0.808 nan 8.210 nan 0.000 0.491 83 D N 5.740 126.141 120.400 0.001 0.000 2.297 83 D HA 0.073 4.713 4.640 -0.000 0.000 0.233 83 D C 0.209 176.481 176.300 -0.046 0.000 1.056 83 D CA 1.330 55.318 54.000 -0.020 0.000 0.938 83 D CB 0.490 41.282 40.800 -0.014 0.000 1.048 83 D HN 0.378 nan 8.370 nan 0.000 0.442 84 K N -0.786 119.585 120.400 -0.048 0.000 2.350 84 K HA 0.633 4.953 4.320 -0.000 0.000 0.241 84 K C -1.183 175.362 176.600 -0.093 0.000 0.994 84 K CA -0.849 55.397 56.287 -0.068 0.000 0.839 84 K CB 2.357 34.823 32.500 -0.056 0.000 1.244 84 K HN 0.051 nan 8.250 nan 0.000 0.443 85 L N 0.826 121.974 121.223 -0.126 0.000 2.386 85 L HA 0.406 4.746 4.340 -0.000 0.000 0.271 85 L C -0.948 175.822 176.870 -0.168 0.000 0.993 85 L CA -0.740 53.986 54.840 -0.191 0.000 0.819 85 L CB 1.922 43.747 42.059 -0.388 0.000 1.294 85 L HN 0.667 nan 8.230 nan 0.000 0.414 86 c N 5.312 123.792 118.600 -0.201 0.000 2.225 86 c HA 0.767 5.337 4.570 -0.000 0.000 0.328 86 c C 0.096 173.998 174.090 -0.314 0.000 1.187 86 c CA -0.560 55.627 56.329 -0.237 0.000 1.665 86 c CB -0.702 41.645 42.510 -0.271 0.000 2.253 86 c HN 0.627 nan 8.230 nan 0.000 0.497 87 V N 4.842 124.628 119.914 -0.214 0.000 2.864 87 V HA 0.703 4.823 4.120 -0.000 0.000 0.314 87 V C -0.566 175.487 176.094 -0.069 0.000 1.073 87 V CA -0.918 61.295 62.300 -0.145 0.000 0.956 87 V CB 1.592 33.410 31.823 -0.009 0.000 1.023 87 V HN 0.872 nan 8.190 nan 0.000 0.435 88 W N 3.508 124.847 121.300 0.064 0.000 2.316 88 W HA 0.332 4.992 4.660 -0.000 0.000 0.311 88 W C 0.473 177.060 176.519 0.115 0.000 1.217 88 W CA -0.120 57.270 57.345 0.075 0.000 1.199 88 W CB 1.370 30.861 29.460 0.052 0.000 1.202 88 W HN 0.999 nan 8.180 nan 0.000 0.528 89 N N 0.807 119.697 118.700 0.316 0.000 2.230 89 N HA -0.131 4.609 4.740 -0.000 0.000 0.202 89 N C 0.151 175.773 175.510 0.187 0.000 1.119 89 N CA -0.020 53.175 53.050 0.243 0.000 0.851 89 N CB -0.547 38.058 38.487 0.197 0.000 0.990 89 N HN 0.226 nan 8.380 nan 0.000 0.497 90 N N 0.168 118.980 118.700 0.186 0.000 2.322 90 N HA 0.084 4.824 4.740 -0.000 0.000 0.216 90 N C -0.500 175.063 175.510 0.088 0.000 1.144 90 N CA 0.026 53.144 53.050 0.113 0.000 0.830 90 N CB 0.300 38.834 38.487 0.079 0.000 1.034 90 N HN 0.009 nan 8.380 nan 0.000 0.484 91 K N -0.469 120.002 120.400 0.120 0.000 2.512 91 K HA 0.514 4.834 4.320 -0.000 0.000 0.263 91 K C -1.066 175.594 176.600 0.100 0.000 0.966 91 K CA -0.391 55.950 56.287 0.092 0.000 0.851 91 K CB 1.943 34.503 32.500 0.100 0.000 1.395 91 K HN -0.040 nan 8.250 nan 0.000 0.440 92 T N 2.661 117.256 114.554 0.068 0.000 2.949 92 T HA 0.422 4.772 4.350 -0.000 0.000 0.300 92 T C -2.391 172.330 174.700 0.035 0.000 0.988 92 T CA -1.216 60.915 62.100 0.051 0.000 0.993 92 T CB 1.561 70.448 68.868 0.032 0.000 0.984 92 T HN 0.279 nan 8.240 nan 0.000 0.442 93 P HA 0.242 nan 4.420 nan 0.000 0.272 93 P C 0.169 177.543 177.300 0.124 0.000 1.240 93 P CA -0.618 62.501 63.100 0.032 0.000 0.791 93 P CB 0.481 32.169 31.700 -0.021 0.000 0.978 94 N N -0.582 118.234 118.700 0.192 0.000 2.305 94 N HA 0.129 4.869 4.740 -0.000 0.000 0.232 94 N C -0.085 175.641 175.510 0.360 0.000 1.274 94 N CA 0.288 53.534 53.050 0.327 0.000 0.870 94 N CB 0.200 38.972 38.487 0.475 0.000 1.105 94 N HN 0.343 nan 8.380 nan 0.000 0.436 95 S N 1.473 117.381 115.700 0.347 0.000 2.478 95 S HA 0.379 4.849 4.470 -0.000 0.000 0.312 95 S C -0.347 174.459 174.600 0.343 0.000 1.094 95 S CA -0.852 57.555 58.200 0.344 0.000 1.081 95 S CB 0.384 63.790 63.200 0.343 0.000 1.007 95 S HN 0.340 nan 8.310 nan 0.000 0.475 96 I N 4.617 125.313 120.570 0.210 0.000 2.533 96 I HA 0.222 4.392 4.170 -0.000 0.000 0.284 96 I C 1.228 177.382 176.117 0.061 0.000 1.109 96 I CA -0.107 61.220 61.300 0.045 0.000 1.412 96 I CB 1.086 39.092 38.000 0.009 0.000 1.396 96 I HN 0.872 nan 8.210 nan 0.000 0.543 97 A N 5.331 127.979 122.820 -0.287 0.000 2.055 97 A HA 0.728 5.048 4.320 -0.000 0.000 0.205 97 A C 0.764 178.158 177.584 -0.318 0.000 1.235 97 A CA 0.667 52.368 52.037 -0.560 0.000 0.822 97 A CB 0.329 18.442 19.000 -1.478 0.000 0.903 97 A HN 0.783 nan 8.150 nan 0.000 0.473 98 A N -0.818 121.842 122.820 -0.265 0.000 2.594 98 A HA 0.626 4.946 4.320 -0.000 0.000 0.296 98 A C -1.311 176.191 177.584 -0.137 0.000 1.061 98 A CA -0.204 51.727 52.037 -0.178 0.000 0.689 98 A CB 0.593 19.472 19.000 -0.202 0.000 1.280 98 A HN 0.667 nan 8.150 nan 0.000 0.406 99 I N 1.419 121.939 120.570 -0.084 0.000 2.730 99 I HA 0.757 4.927 4.170 -0.000 0.000 0.298 99 I C -0.345 175.749 176.117 -0.039 0.000 1.089 99 I CA -0.377 60.888 61.300 -0.058 0.000 1.041 99 I CB 2.314 40.300 38.000 -0.023 0.000 1.235 99 I HN 0.960 nan 8.210 nan 0.000 0.423 100 S N 6.667 122.347 115.700 -0.032 0.000 2.570 100 S HA 0.801 5.271 4.470 -0.000 0.000 0.286 100 S C -0.918 173.678 174.600 -0.007 0.000 1.099 100 S CA -0.859 57.328 58.200 -0.021 0.000 0.913 100 S CB 2.189 65.373 63.200 -0.028 0.000 1.085 100 S HN 0.639 nan 8.310 nan 0.000 0.480 101 M N 2.036 121.636 119.600 -0.000 0.000 2.326 101 M HA 0.504 4.984 4.480 -0.000 0.000 0.292 101 M C -1.192 175.110 176.300 0.003 0.000 1.081 101 M CA -0.377 54.928 55.300 0.008 0.000 0.919 101 M CB 2.649 35.257 32.600 0.014 0.000 1.634 101 M HN 0.913 nan 8.290 nan 0.000 0.451 102 K N 1.570 121.972 120.400 0.003 0.000 2.426 102 K HA 0.706 5.026 4.320 -0.000 0.000 0.251 102 K C -1.566 175.035 176.600 0.002 0.000 0.941 102 K CA -0.822 55.466 56.287 0.000 0.000 0.808 102 K CB 2.477 34.975 32.500 -0.003 0.000 1.265 102 K HN 0.721 nan 8.250 nan 0.000 0.432 103 N N 0.000 118.700 118.700 0.001 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.050 53.050 0.000 0.000 0.885 103 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667