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 1lta_1_G 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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 P HA 0.221 nan 4.420 nan 0.000 0.266 2 P C 0.123 177.430 177.300 0.010 0.000 1.193 2 P CA 0.244 63.353 63.100 0.014 0.000 0.770 2 P CB 0.466 32.181 31.700 0.026 0.000 0.836 3 Q N -0.075 119.728 119.800 0.005 0.000 2.376 3 Q HA 0.072 4.412 4.340 -0.000 0.000 0.206 3 Q C 0.746 176.747 176.000 0.001 0.000 0.921 3 Q CA 0.989 56.794 55.803 0.003 0.000 0.911 3 Q CB 0.153 28.891 28.738 0.000 0.000 1.032 3 Q HN 0.732 nan 8.270 nan 0.000 0.510 4 T N -3.649 110.906 114.554 0.001 0.000 2.841 4 T HA 0.436 4.786 4.350 -0.000 0.000 0.296 4 T C 0.818 175.516 174.700 -0.003 0.000 1.166 4 T CA -0.781 61.317 62.100 -0.003 0.000 1.007 4 T CB 0.899 69.763 68.868 -0.007 0.000 1.253 4 T HN -0.023 nan 8.240 nan 0.000 0.511 5 I N 1.055 121.619 120.570 -0.010 0.000 2.361 5 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 5 I C 2.475 178.583 176.117 -0.015 0.000 1.133 5 I CA 2.246 63.536 61.300 -0.017 0.000 1.413 5 I CB -0.165 37.817 38.000 -0.031 0.000 1.073 5 I HN 0.993 nan 8.210 nan 0.000 0.424 6 T N -2.628 111.917 114.554 -0.015 0.000 2.857 6 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 6 T C 1.739 176.436 174.700 -0.004 0.000 1.048 6 T CA 1.213 63.305 62.100 -0.013 0.000 1.139 6 T CB -0.359 68.499 68.868 -0.017 0.000 0.874 6 T HN 0.503 nan 8.240 nan 0.000 0.455 7 E N 0.738 120.937 120.200 -0.002 0.000 2.072 7 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 7 E C 2.170 178.779 176.600 0.014 0.000 0.985 7 E CA 0.820 57.220 56.400 0.001 0.000 0.801 7 E CB -0.242 29.458 29.700 -0.000 0.000 0.750 7 E HN 0.564 nan 8.360 nan 0.000 0.452 8 L N 0.286 121.527 121.223 0.031 0.000 2.017 8 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 8 L C 2.621 179.568 176.870 0.129 0.000 1.073 8 L CA 1.502 56.389 54.840 0.079 0.000 0.745 8 L CB -0.369 41.731 42.059 0.069 0.000 0.894 8 L HN 0.350 nan 8.230 nan 0.000 0.432 9 c N -0.619 118.021 118.600 0.066 0.000 2.422 9 c HA -0.130 4.440 4.570 -0.000 0.000 0.279 9 c C 3.033 177.174 174.090 0.085 0.000 1.305 9 c CA 1.272 57.638 56.329 0.061 0.000 1.757 9 c CB -0.895 41.602 42.510 -0.022 0.000 1.962 9 c HN 0.662 nan 8.230 nan 0.000 0.499 10 S N 0.787 116.510 115.700 0.037 0.000 2.420 10 S HA -0.156 4.314 4.470 -0.000 0.000 0.237 10 S C 1.543 176.126 174.600 -0.029 0.000 1.023 10 S CA 1.512 59.717 58.200 0.008 0.000 0.991 10 S CB -0.369 62.825 63.200 -0.010 0.000 0.792 10 S HN 0.761 nan 8.310 nan 0.000 0.488 11 E N -0.331 119.816 120.200 -0.087 0.000 2.481 11 E HA 0.013 4.363 4.350 -0.000 0.000 0.195 11 E C -0.478 175.836 176.600 -0.477 0.000 1.047 11 E CA 0.443 56.661 56.400 -0.303 0.000 0.867 11 E CB -0.005 29.396 29.700 -0.498 0.000 0.858 11 E HN 0.562 nan 8.360 nan 0.000 0.513 12 Y N 0.627 120.950 120.300 0.039 0.000 2.446 12 Y HA 0.352 4.902 4.550 -0.000 0.000 0.338 12 Y C 0.906 176.867 175.900 0.102 0.000 1.055 12 Y CA -1.017 57.141 58.100 0.097 0.000 1.101 12 Y CB 1.119 39.654 38.460 0.125 0.000 1.221 12 Y HN -0.318 nan 8.280 nan 0.000 0.460 13 R N 0.942 121.607 120.500 0.275 0.000 2.531 13 R HA 0.177 4.517 4.340 -0.000 0.000 0.273 13 R C -0.196 176.280 176.300 0.292 0.000 1.070 13 R CA -0.344 55.881 56.100 0.209 0.000 1.112 13 R CB 0.241 30.633 30.300 0.154 0.000 1.049 13 R HN 0.919 nan 8.270 nan 0.000 0.508 14 N N -0.827 118.002 118.700 0.214 0.000 2.776 14 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 14 N C -0.795 174.863 175.510 0.247 0.000 1.111 14 N CA 1.145 54.336 53.050 0.235 0.000 0.711 14 N CB -0.863 37.789 38.487 0.275 0.000 1.065 14 N HN 0.759 nan 8.380 nan 0.000 0.556 15 T N -3.103 111.532 114.554 0.135 0.000 2.949 15 T HA 0.687 5.037 4.350 -0.000 0.000 0.287 15 T C -0.321 174.406 174.700 0.044 0.000 1.034 15 T CA -0.701 61.406 62.100 0.011 0.000 1.018 15 T CB 2.869 71.676 68.868 -0.101 0.000 1.135 15 T HN 0.111 nan 8.240 nan 0.000 0.532 16 Q N -0.053 119.772 119.800 0.041 0.000 2.435 16 Q HA 0.478 4.818 4.340 -0.000 0.000 0.282 16 Q C -1.501 174.533 176.000 0.057 0.000 1.020 16 Q CA -0.974 54.862 55.803 0.054 0.000 0.820 16 Q CB 2.575 31.387 28.738 0.123 0.000 1.436 16 Q HN 0.552 nan 8.270 nan 0.000 0.395 17 I N 2.082 122.648 120.570 -0.007 0.000 2.377 17 I HA 0.332 4.502 4.170 -0.000 0.000 0.293 17 I C -0.960 175.140 176.117 -0.028 0.000 0.987 17 I CA -0.371 60.929 61.300 -0.000 0.000 1.185 17 I CB 0.721 38.697 38.000 -0.040 0.000 1.341 17 I HN 0.586 nan 8.210 nan 0.000 0.455 18 Y N 3.612 123.863 120.300 -0.082 0.000 2.341 18 Y HA 0.325 4.875 4.550 -0.000 0.000 0.337 18 Y C 0.610 176.442 175.900 -0.114 0.000 1.014 18 Y CA -0.521 57.539 58.100 -0.068 0.000 1.111 18 Y CB 1.841 40.266 38.460 -0.059 0.000 1.194 18 Y HN 0.381 nan 8.280 nan 0.000 0.462 19 T N 5.425 119.976 114.554 -0.006 0.000 2.743 19 T HA 0.300 4.650 4.350 -0.000 0.000 0.292 19 T C 0.922 175.582 174.700 -0.067 0.000 0.972 19 T CA -0.335 61.737 62.100 -0.046 0.000 0.967 19 T CB 0.525 69.362 68.868 -0.051 0.000 0.926 19 T HN 0.440 nan 8.240 nan 0.000 0.459 20 I N 2.307 122.790 120.570 -0.144 0.000 2.681 20 I HA 0.119 4.289 4.170 -0.000 0.000 0.247 20 I C 1.613 177.624 176.117 -0.176 0.000 1.091 20 I CA 0.582 61.714 61.300 -0.279 0.000 1.442 20 I CB -1.023 36.621 38.000 -0.593 0.000 1.219 20 I HN 0.826 nan 8.210 nan 0.000 0.451 21 N N 2.374 121.004 118.700 -0.117 0.000 2.714 21 N HA -0.221 4.519 4.740 -0.000 0.000 0.252 21 N C -0.643 174.853 175.510 -0.024 0.000 1.014 21 N CA 0.557 53.575 53.050 -0.052 0.000 0.735 21 N CB -0.427 38.039 38.487 -0.036 0.000 0.924 21 N HN 0.464 nan 8.380 nan 0.000 0.540 22 D N -0.243 120.151 120.400 -0.010 0.000 2.639 22 D HA 0.304 4.944 4.640 -0.000 0.000 0.271 22 D C -1.017 175.410 176.300 0.211 0.000 1.254 22 D CA -0.562 53.490 54.000 0.088 0.000 0.810 22 D CB 1.164 42.026 40.800 0.102 0.000 1.351 22 D HN 0.328 nan 8.370 nan 0.000 0.427 23 K N 0.792 121.324 120.400 0.220 0.000 2.090 23 K HA 0.546 4.866 4.320 -0.000 0.000 0.250 23 K C 0.107 176.895 176.600 0.314 0.000 1.004 23 K CA -0.721 55.702 56.287 0.227 0.000 0.919 23 K CB 0.977 33.544 32.500 0.111 0.000 1.045 23 K HN 0.369 nan 8.250 nan 0.000 0.471 24 I N 2.654 123.349 120.570 0.208 0.000 2.648 24 I HA -0.121 4.048 4.170 -0.000 0.000 0.284 24 I C 1.223 177.406 176.117 0.111 0.000 1.153 24 I CA -0.248 61.049 61.300 -0.004 0.000 1.426 24 I CB 0.562 38.597 38.000 0.058 0.000 1.381 24 I HN 0.671 nan 8.210 nan 0.000 0.571 25 L N 6.130 127.358 121.223 0.009 0.000 2.084 25 L HA 0.053 4.393 4.340 -0.000 0.000 0.202 25 L C 0.987 177.915 176.870 0.097 0.000 1.074 25 L CA 1.371 56.263 54.840 0.087 0.000 0.757 25 L CB -0.019 42.075 42.059 0.058 0.000 0.918 25 L HN 0.778 nan 8.230 nan 0.000 0.444 26 S N -2.179 113.493 115.700 -0.046 0.000 2.599 26 S HA 0.502 4.972 4.470 -0.000 0.000 0.287 26 S C -1.219 173.244 174.600 -0.227 0.000 1.105 26 S CA -0.588 57.533 58.200 -0.132 0.000 0.899 26 S CB 1.564 64.705 63.200 -0.099 0.000 1.100 26 S HN 0.197 nan 8.310 nan 0.000 0.482 27 Y N 0.812 120.811 120.300 -0.501 0.000 2.373 27 Y HA 0.643 5.193 4.550 -0.000 0.000 0.336 27 Y C -1.098 174.628 175.900 -0.290 0.000 0.979 27 Y CA -0.200 57.637 58.100 -0.439 0.000 1.080 27 Y CB 2.074 40.105 38.460 -0.715 0.000 1.190 27 Y HN 0.860 nan 8.280 nan 0.000 0.446 28 T N 6.311 120.483 114.554 -0.636 0.000 2.841 28 T HA 0.335 4.685 4.350 -0.000 0.000 0.283 28 T C -1.486 172.839 174.700 -0.625 0.000 1.000 28 T CA -0.789 61.036 62.100 -0.459 0.000 0.977 28 T CB 1.504 70.213 68.868 -0.265 0.000 0.979 28 T HN 0.684 nan 8.240 nan 0.000 0.446 29 E N 1.577 121.523 120.200 -0.424 0.000 2.234 29 E HA 0.544 4.894 4.350 -0.000 0.000 0.266 29 E C -1.309 175.203 176.600 -0.147 0.000 0.877 29 E CA -0.551 55.661 56.400 -0.312 0.000 0.758 29 E CB 1.542 31.129 29.700 -0.188 0.000 1.170 29 E HN 0.534 nan 8.360 nan 0.000 0.415 30 S N 3.939 119.572 115.700 -0.111 0.000 2.500 30 S HA 0.394 4.864 4.470 -0.000 0.000 0.301 30 S C 0.159 174.732 174.600 -0.044 0.000 1.092 30 S CA -0.666 57.492 58.200 -0.070 0.000 1.030 30 S CB 0.825 63.983 63.200 -0.070 0.000 1.031 30 S HN 0.652 nan 8.310 nan 0.000 0.483 31 M N 3.579 123.161 119.600 -0.030 0.000 2.484 31 M HA 0.598 5.078 4.480 -0.000 0.000 0.307 31 M C 0.288 176.577 176.300 -0.018 0.000 1.149 31 M CA -0.603 54.685 55.300 -0.020 0.000 0.972 31 M CB 0.344 32.937 32.600 -0.011 0.000 1.400 31 M HN 0.461 nan 8.290 nan 0.000 0.508 32 A N 1.465 124.271 122.820 -0.022 0.000 2.425 32 A HA 0.628 4.948 4.320 -0.000 0.000 0.249 32 A C 0.807 178.380 177.584 -0.017 0.000 1.084 32 A CA -0.073 51.953 52.037 -0.019 0.000 0.781 32 A CB -0.117 18.869 19.000 -0.022 0.000 1.019 32 A HN 0.618 nan 8.150 nan 0.000 0.490 33 G N 0.806 109.598 108.800 -0.014 0.000 2.272 33 G HA2 0.375 4.335 3.960 -0.000 0.000 0.247 33 G HA3 0.375 4.335 3.960 -0.000 0.000 0.247 33 G C 0.518 175.411 174.900 -0.012 0.000 1.272 33 G CA 0.326 45.419 45.100 -0.011 0.000 0.921 33 G HN 0.998 nan 8.290 nan 0.000 0.495 34 K N 0.104 120.498 120.400 -0.011 0.000 3.553 34 K HA -0.179 4.141 4.320 -0.000 0.000 0.303 34 K C 1.104 177.696 176.600 -0.013 0.000 1.327 34 K CA 1.297 57.578 56.287 -0.010 0.000 0.983 34 K CB -0.597 31.898 32.500 -0.010 0.000 1.275 34 K HN 0.443 nan 8.250 nan 0.000 0.453 35 R N 1.285 121.775 120.500 -0.017 0.000 2.698 35 R HA 0.130 4.470 4.340 -0.000 0.000 0.422 35 R C -1.278 175.005 176.300 -0.028 0.000 1.073 35 R CA -0.124 55.962 56.100 -0.023 0.000 1.054 35 R CB 0.575 30.859 30.300 -0.026 0.000 1.373 35 R HN 0.100 nan 8.270 nan 0.000 0.593 36 E N 1.831 122.017 120.200 -0.023 0.000 1.865 36 E HA 0.187 4.537 4.350 -0.000 0.000 0.269 36 E C 0.149 176.730 176.600 -0.032 0.000 1.177 36 E CA 0.098 56.482 56.400 -0.027 0.000 0.932 36 E CB 0.334 30.023 29.700 -0.019 0.000 1.066 36 E HN 0.302 nan 8.360 nan 0.000 0.405 37 M N -1.016 118.556 119.600 -0.047 0.000 2.755 37 M HA 0.674 5.154 4.480 -0.000 0.000 0.273 37 M C -1.356 174.887 176.300 -0.096 0.000 1.278 37 M CA -1.211 54.057 55.300 -0.054 0.000 0.819 37 M CB 1.585 34.158 32.600 -0.045 0.000 1.694 37 M HN -0.024 nan 8.290 nan 0.000 0.460 38 V N 1.720 121.569 119.914 -0.108 0.000 2.604 38 V HA 0.629 4.749 4.120 -0.000 0.000 0.305 38 V C -0.915 175.076 176.094 -0.171 0.000 1.043 38 V CA -0.520 61.658 62.300 -0.204 0.000 0.888 38 V CB 2.196 33.930 31.823 -0.148 0.000 0.995 38 V HN 0.726 nan 8.190 nan 0.000 0.429 39 I N 5.981 126.406 120.570 -0.242 0.000 2.436 39 I HA 0.567 4.737 4.170 -0.000 0.000 0.289 39 I C -0.430 175.577 176.117 -0.184 0.000 1.010 39 I CA -0.497 60.709 61.300 -0.157 0.000 1.098 39 I CB 1.777 39.689 38.000 -0.146 0.000 1.266 39 I HN 0.561 nan 8.210 nan 0.000 0.434 40 I N 2.622 123.132 120.570 -0.100 0.000 2.603 40 I HA 0.819 4.989 4.170 -0.000 0.000 0.300 40 I C -0.064 175.948 176.117 -0.176 0.000 1.017 40 I CA -0.328 60.885 61.300 -0.145 0.000 1.098 40 I CB 2.179 40.106 38.000 -0.121 0.000 1.279 40 I HN 0.574 nan 8.210 nan 0.000 0.437 41 T N 0.754 115.151 114.554 -0.262 0.000 2.916 41 T HA 0.713 5.063 4.350 -0.000 0.000 0.292 41 T C -0.843 173.608 174.700 -0.415 0.000 1.064 41 T CA -0.550 61.409 62.100 -0.234 0.000 1.011 41 T CB 1.721 70.525 68.868 -0.107 0.000 1.152 41 T HN 0.438 nan 8.240 nan 0.000 0.510 42 F N 0.267 120.273 119.950 0.093 0.000 2.556 42 F HA 0.600 5.127 4.527 -0.000 0.000 0.327 42 F C 1.704 177.548 175.800 0.072 0.000 1.059 42 F CA -1.428 56.636 58.000 0.106 0.000 0.953 42 F CB 2.138 41.226 39.000 0.146 0.000 1.227 42 F HN 0.750 nan 8.300 nan 0.000 0.478 43 K N 0.376 120.941 120.400 0.275 0.000 2.074 43 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 43 K C 1.724 178.411 176.600 0.146 0.000 1.048 43 K CA 2.016 58.402 56.287 0.165 0.000 0.926 43 K CB -0.189 32.399 32.500 0.146 0.000 0.713 43 K HN 0.717 nan 8.250 nan 0.000 0.444 44 S N -1.074 114.729 115.700 0.172 0.000 2.584 44 S HA 0.009 4.479 4.470 -0.000 0.000 0.240 44 S C 1.404 176.072 174.600 0.113 0.000 0.975 44 S CA 0.844 59.119 58.200 0.125 0.000 0.949 44 S CB -0.206 63.064 63.200 0.116 0.000 0.761 44 S HN 0.638 nan 8.310 nan 0.000 0.536 45 G N 0.333 109.206 108.800 0.121 0.000 2.232 45 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.226 45 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.226 45 G C -0.215 174.707 174.900 0.038 0.000 0.996 45 G CA -0.063 45.077 45.100 0.066 0.000 0.626 45 G HN 0.589 nan 8.290 nan 0.000 0.509 46 E N 1.129 121.378 120.200 0.082 0.000 2.392 46 E HA 0.515 4.864 4.350 -0.000 0.000 0.264 46 E C -0.113 176.368 176.600 -0.200 0.000 1.024 46 E CA 0.673 57.017 56.400 -0.094 0.000 0.903 46 E CB 0.797 30.505 29.700 0.014 0.000 0.963 46 E HN 0.138 nan 8.360 nan 0.000 0.432 47 T N 3.030 117.257 114.554 -0.545 0.000 2.824 47 T HA 0.533 4.883 4.350 -0.000 0.000 0.282 47 T C -1.082 173.157 174.700 -0.768 0.000 0.993 47 T CA -0.588 61.249 62.100 -0.440 0.000 0.967 47 T CB 0.342 69.061 68.868 -0.248 0.000 0.960 47 T HN 0.208 nan 8.240 nan 0.000 0.441 48 F N 1.636 121.566 119.950 -0.033 0.000 2.593 48 F HA 0.613 5.140 4.527 -0.000 0.000 0.320 48 F C 0.209 175.987 175.800 -0.037 0.000 1.060 48 F CA -1.112 56.869 58.000 -0.032 0.000 0.940 48 F CB 1.956 40.953 39.000 -0.005 0.000 1.268 48 F HN 0.468 nan 8.300 nan 0.000 0.475 49 Q N -0.078 119.825 119.800 0.171 0.000 2.433 49 Q HA 0.829 5.169 4.340 -0.000 0.000 0.279 49 Q C -1.994 174.068 176.000 0.102 0.000 1.105 49 Q CA -1.169 54.684 55.803 0.083 0.000 0.815 49 Q CB 2.521 31.285 28.738 0.044 0.000 1.403 49 Q HN 0.414 nan 8.270 nan 0.000 0.435 50 V N 1.916 121.865 119.914 0.058 0.000 2.370 50 V HA 0.216 4.336 4.120 -0.000 0.000 0.279 50 V C -0.163 175.964 176.094 0.054 0.000 1.029 50 V CA -0.555 61.786 62.300 0.069 0.000 0.870 50 V CB 1.064 32.909 31.823 0.036 0.000 0.984 50 V HN 0.764 nan 8.190 nan 0.000 0.451 51 E N 2.563 122.818 120.200 0.091 0.000 2.408 51 E HA 0.230 4.580 4.350 -0.000 0.000 0.259 51 E C -0.387 176.244 176.600 0.051 0.000 1.110 51 E CA -0.481 55.969 56.400 0.084 0.000 0.929 51 E CB 1.055 30.840 29.700 0.141 0.000 0.971 51 E HN 0.465 nan 8.360 nan 0.000 0.438 52 V N 3.677 123.617 119.914 0.044 0.000 2.673 52 V HA -0.001 4.119 4.120 -0.000 0.000 0.303 52 V C -2.045 174.085 176.094 0.060 0.000 1.046 52 V CA -1.068 61.246 62.300 0.025 0.000 1.126 52 V CB 0.094 31.927 31.823 0.017 0.000 0.934 52 V HN 0.601 nan 8.190 nan 0.000 0.487 53 P HA 0.210 nan 4.420 nan 0.000 0.261 53 P C 0.287 177.674 177.300 0.145 0.000 1.203 53 P CA 0.643 63.760 63.100 0.028 0.000 0.767 53 P CB 0.458 32.128 31.700 -0.050 0.000 0.785 54 G N 1.263 110.233 108.800 0.284 0.000 3.212 54 G HA2 0.325 4.285 3.960 -0.000 0.000 0.188 54 G HA3 0.325 4.285 3.960 -0.000 0.000 0.188 54 G C 0.956 175.888 174.900 0.052 0.000 1.254 54 G CA -0.279 44.876 45.100 0.092 0.000 0.957 54 G HN 0.317 nan 8.290 nan 0.000 0.596 55 S N 0.018 115.704 115.700 -0.023 0.000 2.402 55 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 55 S C 2.041 176.590 174.600 -0.085 0.000 1.021 55 S CA 1.685 59.861 58.200 -0.040 0.000 0.974 55 S CB -0.286 62.888 63.200 -0.044 0.000 0.800 55 S HN 0.686 nan 8.310 nan 0.000 0.484 56 Q N 1.828 121.512 119.800 -0.194 0.000 2.437 56 Q HA -0.067 4.273 4.340 -0.000 0.000 0.210 56 Q C -0.410 175.404 176.000 -0.310 0.000 0.972 56 Q CA 1.007 56.634 55.803 -0.293 0.000 0.903 56 Q CB -0.730 27.742 28.738 -0.445 0.000 0.967 56 Q HN 0.725 nan 8.270 nan 0.000 0.486 57 H N 1.284 120.308 119.070 -0.077 0.000 2.527 57 H HA 0.404 4.960 4.556 -0.000 0.000 0.321 57 H C 0.475 175.787 175.328 -0.026 0.000 1.087 57 H CA -0.679 55.334 56.048 -0.058 0.000 1.337 57 H CB 1.154 30.887 29.762 -0.048 0.000 1.440 57 H HN 0.247 nan 8.280 nan 0.000 0.490 58 I N -0.770 119.865 120.570 0.108 0.000 3.156 58 I HA 0.137 4.307 4.170 -0.000 0.000 0.306 58 I C 0.595 176.753 176.117 0.069 0.000 1.048 58 I CA -0.601 60.741 61.300 0.071 0.000 1.207 58 I CB 0.905 38.942 38.000 0.062 0.000 1.456 58 I HN 0.533 nan 8.210 nan 0.000 0.616 59 D N 0.994 121.422 120.400 0.047 0.000 2.219 59 D HA -0.121 4.519 4.640 -0.000 0.000 0.205 59 D C 2.275 178.593 176.300 0.031 0.000 0.970 59 D CA 1.675 55.696 54.000 0.035 0.000 0.851 59 D CB 0.165 40.981 40.800 0.026 0.000 0.943 59 D HN 0.761 nan 8.370 nan 0.000 0.488 60 S N 0.540 116.263 115.700 0.039 0.000 2.419 60 S HA -0.166 4.304 4.470 -0.000 0.000 0.233 60 S C 1.807 176.427 174.600 0.033 0.000 1.016 60 S CA 0.692 58.914 58.200 0.037 0.000 0.974 60 S CB -0.279 62.949 63.200 0.047 0.000 0.786 60 S HN 0.298 nan 8.310 nan 0.000 0.492 61 Q N 0.511 120.335 119.800 0.040 0.000 2.311 61 Q HA 0.077 4.417 4.340 -0.000 0.000 0.203 61 Q C 1.748 177.729 176.000 -0.032 0.000 0.954 61 Q CA 0.470 56.287 55.803 0.024 0.000 0.885 61 Q CB -0.013 28.763 28.738 0.063 0.000 0.963 61 Q HN 0.379 nan 8.270 nan 0.000 0.471 62 K N 1.206 121.590 120.400 -0.025 0.000 2.063 62 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 62 K C 1.757 178.335 176.600 -0.037 0.000 1.048 62 K CA 1.286 57.545 56.287 -0.046 0.000 0.928 62 K CB -0.129 32.359 32.500 -0.020 0.000 0.713 62 K HN 0.176 nan 8.250 nan 0.000 0.442 63 K N 0.309 120.700 120.400 -0.016 0.000 2.103 63 K HA 0.005 4.325 4.320 -0.000 0.000 0.204 63 K C 2.166 178.760 176.600 -0.011 0.000 1.052 63 K CA 0.942 57.223 56.287 -0.010 0.000 0.945 63 K CB -0.085 32.416 32.500 0.000 0.000 0.722 63 K HN 0.104 nan 8.250 nan 0.000 0.443 64 A N 1.402 124.217 122.820 -0.009 0.000 1.972 64 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 64 A C 2.037 179.613 177.584 -0.014 0.000 1.169 64 A CA 1.226 53.261 52.037 -0.003 0.000 0.635 64 A CB -0.522 18.485 19.000 0.011 0.000 0.810 64 A HN 0.177 nan 8.150 nan 0.000 0.446 65 I N -0.448 120.094 120.570 -0.047 0.000 2.252 65 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 65 I C 2.342 178.440 176.117 -0.033 0.000 1.102 65 I CA 1.109 62.370 61.300 -0.066 0.000 1.385 65 I CB -0.240 37.665 38.000 -0.158 0.000 1.064 65 I HN 0.257 nan 8.210 nan 0.000 0.414 66 E N 0.512 120.696 120.200 -0.026 0.000 2.107 66 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 66 E C 2.128 178.732 176.600 0.006 0.000 0.982 66 E CA 0.816 57.211 56.400 -0.008 0.000 0.809 66 E CB -0.359 29.336 29.700 -0.008 0.000 0.756 66 E HN 0.429 nan 8.360 nan 0.000 0.459 67 R N 0.274 120.777 120.500 0.004 0.000 2.081 67 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 67 R C 2.294 178.605 176.300 0.018 0.000 1.131 67 R CA 1.615 57.721 56.100 0.011 0.000 0.960 67 R CB -0.181 30.124 30.300 0.008 0.000 0.856 67 R HN 0.059 nan 8.270 nan 0.000 0.436 68 M N 1.274 120.884 119.600 0.017 0.000 2.086 68 M HA -0.124 4.356 4.480 -0.000 0.000 0.261 68 M C 1.661 177.987 176.300 0.043 0.000 1.067 68 M CA 1.846 57.161 55.300 0.026 0.000 1.116 68 M CB -0.048 32.566 32.600 0.023 0.000 1.348 68 M HN 0.019 nan 8.290 nan 0.000 0.407 69 K N -0.218 120.208 120.400 0.044 0.000 2.147 69 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 69 K C 1.551 178.207 176.600 0.094 0.000 1.049 69 K CA 1.515 57.846 56.287 0.075 0.000 0.936 69 K CB -0.359 32.171 32.500 0.050 0.000 0.722 69 K HN 0.389 nan 8.250 nan 0.000 0.446 70 D N 0.023 120.457 120.400 0.057 0.000 2.117 70 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 70 D C 1.808 178.131 176.300 0.038 0.000 0.982 70 D CA 1.220 55.246 54.000 0.043 0.000 0.828 70 D CB -0.347 40.468 40.800 0.025 0.000 0.967 70 D HN 0.087 nan 8.370 nan 0.000 0.464 71 T N 0.841 115.418 114.554 0.039 0.000 2.788 71 T HA -0.043 4.307 4.350 -0.000 0.000 0.268 71 T C 2.106 176.836 174.700 0.050 0.000 1.044 71 T CA 0.557 62.677 62.100 0.034 0.000 1.139 71 T CB -0.156 68.730 68.868 0.030 0.000 0.867 71 T HN 0.131 nan 8.240 nan 0.000 0.454 72 L N 0.448 121.721 121.223 0.083 0.000 2.109 72 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 72 L C 2.901 179.837 176.870 0.109 0.000 1.086 72 L CA 1.015 55.932 54.840 0.127 0.000 0.760 72 L CB -0.536 41.626 42.059 0.171 0.000 0.910 72 L HN 0.152 nan 8.230 nan 0.000 0.437 73 R N 0.723 121.245 120.500 0.036 0.000 2.073 73 R HA -0.204 4.136 4.340 -0.000 0.000 0.234 73 R C 2.272 178.479 176.300 -0.155 0.000 1.134 73 R CA 1.809 57.724 56.100 -0.308 0.000 0.952 73 R CB -0.273 29.899 30.300 -0.212 0.000 0.850 73 R HN 0.225 nan 8.270 nan 0.000 0.433 74 I N 0.878 121.413 120.570 -0.058 0.000 2.500 74 I HA -0.131 4.039 4.170 -0.000 0.000 0.252 74 I C 1.728 177.829 176.117 -0.025 0.000 1.142 74 I CA 1.481 62.755 61.300 -0.043 0.000 1.451 74 I CB -0.208 37.777 38.000 -0.026 0.000 1.093 74 I HN 0.113 nan 8.210 nan 0.000 0.430 75 T N -0.145 114.414 114.554 0.009 0.000 2.708 75 T HA -0.251 4.099 4.350 -0.000 0.000 0.266 75 T C 1.717 176.434 174.700 0.029 0.000 1.037 75 T CA 2.074 64.190 62.100 0.027 0.000 1.146 75 T CB -0.557 68.348 68.868 0.061 0.000 0.865 75 T HN 0.481 nan 8.240 nan 0.000 0.435 76 Y N 1.819 122.077 120.300 -0.071 0.000 2.097 76 Y HA -0.096 4.454 4.550 -0.000 0.000 0.282 76 Y C 1.994 177.840 175.900 -0.090 0.000 1.152 76 Y CA 1.229 59.279 58.100 -0.084 0.000 1.136 76 Y CB -0.630 37.736 38.460 -0.156 0.000 0.975 76 Y HN 0.130 nan 8.280 nan 0.000 0.498 77 L N -0.295 120.789 121.223 -0.232 0.000 2.141 77 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 77 L C 2.264 178.996 176.870 -0.229 0.000 1.094 77 L CA 1.789 56.452 54.840 -0.295 0.000 0.763 77 L CB -0.882 41.101 42.059 -0.126 0.000 0.908 77 L HN 0.410 nan 8.230 nan 0.000 0.437 78 T N -4.292 110.173 114.554 -0.148 0.000 3.129 78 T HA 0.031 4.381 4.350 -0.000 0.000 0.251 78 T C 0.616 175.253 174.700 -0.105 0.000 1.117 78 T CA -0.156 61.881 62.100 -0.104 0.000 1.034 78 T CB -0.115 68.718 68.868 -0.060 0.000 0.968 78 T HN 0.388 nan 8.240 nan 0.000 0.526 79 E N 0.892 121.002 120.200 -0.149 0.000 2.389 79 E HA -0.141 4.209 4.350 -0.000 0.000 0.243 79 E C -0.746 175.831 176.600 -0.039 0.000 1.154 79 E CA 0.320 56.651 56.400 -0.115 0.000 0.723 79 E CB -2.300 27.332 29.700 -0.114 0.000 1.261 79 E HN 0.503 nan 8.360 nan 0.000 0.390 80 T N 0.968 115.512 114.554 -0.018 0.000 2.897 80 T HA 0.204 4.554 4.350 -0.000 0.000 0.294 80 T C 0.483 175.210 174.700 0.045 0.000 1.004 80 T CA -0.339 61.767 62.100 0.009 0.000 1.106 80 T CB 1.019 69.891 68.868 0.006 0.000 0.949 80 T HN 0.059 nan 8.240 nan 0.000 0.520 81 K N 2.700 123.126 120.400 0.042 0.000 2.276 81 K HA 0.354 4.674 4.320 -0.000 0.000 0.283 81 K C -0.132 176.503 176.600 0.058 0.000 1.044 81 K CA -0.267 56.056 56.287 0.061 0.000 0.944 81 K CB 0.756 33.279 32.500 0.038 0.000 1.012 81 K HN 0.507 nan 8.250 nan 0.000 0.472 82 I N 2.487 123.109 120.570 0.087 0.000 2.365 82 I HA -0.028 4.141 4.170 -0.000 0.000 0.291 82 I C 1.043 177.156 176.117 -0.007 0.000 1.004 82 I CA -0.137 61.198 61.300 0.057 0.000 1.311 82 I CB 1.370 39.451 38.000 0.135 0.000 1.401 82 I HN 0.729 nan 8.210 nan 0.000 0.491 83 D N 5.351 125.740 120.400 -0.020 0.000 2.191 83 D HA 0.071 4.711 4.640 -0.000 0.000 0.221 83 D C 0.287 176.550 176.300 -0.063 0.000 1.006 83 D CA 1.478 55.456 54.000 -0.037 0.000 0.910 83 D CB 0.501 41.286 40.800 -0.025 0.000 1.031 83 D HN 0.382 nan 8.370 nan 0.000 0.447 84 K N -0.506 119.858 120.400 -0.060 0.000 2.340 84 K HA 0.620 4.940 4.320 -0.000 0.000 0.244 84 K C -1.008 175.535 176.600 -0.094 0.000 0.973 84 K CA -0.787 55.458 56.287 -0.070 0.000 0.828 84 K CB 2.483 34.952 32.500 -0.051 0.000 1.226 84 K HN 0.060 nan 8.250 nan 0.000 0.437 85 L N 1.003 122.156 121.223 -0.116 0.000 2.386 85 L HA 0.436 4.776 4.340 -0.000 0.000 0.271 85 L C -0.887 175.909 176.870 -0.123 0.000 0.993 85 L CA -1.008 53.723 54.840 -0.182 0.000 0.819 85 L CB 2.019 43.836 42.059 -0.404 0.000 1.294 85 L HN 0.686 nan 8.230 nan 0.000 0.414 86 c N 4.837 123.346 118.600 -0.151 0.000 2.295 86 c HA 0.808 5.378 4.570 -0.000 0.000 0.331 86 c C 0.025 173.971 174.090 -0.240 0.000 1.280 86 c CA -0.434 55.799 56.329 -0.160 0.000 1.746 86 c CB 0.125 42.516 42.510 -0.199 0.000 2.328 86 c HN 0.612 nan 8.230 nan 0.000 0.521 87 V N 4.414 124.231 119.914 -0.161 0.000 2.914 87 V HA 0.676 4.796 4.120 -0.000 0.000 0.314 87 V C -0.806 175.227 176.094 -0.101 0.000 1.084 87 V CA -0.863 61.364 62.300 -0.122 0.000 0.963 87 V CB 1.667 33.519 31.823 0.048 0.000 1.025 87 V HN 0.924 nan 8.190 nan 0.000 0.432 88 W N 4.037 125.382 121.300 0.075 0.000 2.388 88 W HA 0.309 4.969 4.660 -0.000 0.000 0.308 88 W C 0.646 177.223 176.519 0.097 0.000 1.263 88 W CA -0.114 57.275 57.345 0.074 0.000 1.286 88 W CB 1.060 30.545 29.460 0.041 0.000 1.294 88 W HN 1.022 nan 8.180 nan 0.000 0.493 89 N N 1.312 120.193 118.700 0.303 0.000 2.322 89 N HA -0.156 4.584 4.740 -0.000 0.000 0.194 89 N C 0.406 176.021 175.510 0.174 0.000 1.126 89 N CA 0.162 53.350 53.050 0.229 0.000 0.845 89 N CB -0.512 38.101 38.487 0.210 0.000 0.976 89 N HN 0.256 nan 8.380 nan 0.000 0.475 90 N N -0.309 118.500 118.700 0.182 0.000 2.322 90 N HA 0.114 4.854 4.740 -0.000 0.000 0.216 90 N C -0.672 174.883 175.510 0.074 0.000 1.144 90 N CA -0.033 53.083 53.050 0.110 0.000 0.830 90 N CB 0.200 38.743 38.487 0.092 0.000 1.034 90 N HN 0.012 nan 8.380 nan 0.000 0.484 91 K N -1.006 119.449 120.400 0.091 0.000 2.502 91 K HA 0.539 4.859 4.320 -0.000 0.000 0.257 91 K C -1.442 175.191 176.600 0.054 0.000 0.938 91 K CA -0.396 55.926 56.287 0.058 0.000 0.819 91 K CB 2.001 34.544 32.500 0.071 0.000 1.333 91 K HN -0.030 nan 8.250 nan 0.000 0.434 92 T N 3.742 118.311 114.554 0.025 0.000 2.812 92 T HA 0.472 4.822 4.350 -0.000 0.000 0.282 92 T C -2.429 172.266 174.700 -0.007 0.000 0.990 92 T CA -1.338 60.766 62.100 0.007 0.000 0.960 92 T CB 1.305 70.172 68.868 -0.002 0.000 0.948 92 T HN 0.466 nan 8.240 nan 0.000 0.438 93 P HA 0.107 nan 4.420 nan 0.000 0.270 93 P C -0.170 177.140 177.300 0.017 0.000 1.227 93 P CA -0.518 62.551 63.100 -0.051 0.000 0.788 93 P CB 0.511 32.150 31.700 -0.102 0.000 0.926 94 N N -0.132 118.584 118.700 0.025 0.000 2.329 94 N HA 0.011 4.751 4.740 -0.000 0.000 0.237 94 N C 0.203 175.861 175.510 0.247 0.000 1.258 94 N CA 0.405 53.552 53.050 0.160 0.000 0.866 94 N CB -0.101 38.504 38.487 0.197 0.000 1.102 94 N HN 0.356 nan 8.380 nan 0.000 0.440 95 S N 1.191 117.068 115.700 0.295 0.000 2.437 95 S HA 0.482 4.952 4.470 -0.000 0.000 0.305 95 S C -0.047 174.751 174.600 0.330 0.000 1.109 95 S CA -0.864 57.533 58.200 0.328 0.000 1.099 95 S CB 0.122 63.538 63.200 0.360 0.000 1.004 95 S HN 0.352 nan 8.310 nan 0.000 0.475 96 I N 4.751 125.445 120.570 0.207 0.000 2.533 96 I HA 0.227 4.397 4.170 -0.000 0.000 0.284 96 I C 1.176 177.316 176.117 0.039 0.000 1.109 96 I CA -0.185 61.141 61.300 0.044 0.000 1.412 96 I CB 1.117 39.120 38.000 0.005 0.000 1.396 96 I HN 0.859 nan 8.210 nan 0.000 0.543 97 A N 5.343 128.001 122.820 -0.270 0.000 2.035 97 A HA 0.726 5.046 4.320 -0.000 0.000 0.208 97 A C 0.814 178.240 177.584 -0.264 0.000 1.206 97 A CA 0.712 52.455 52.037 -0.489 0.000 0.773 97 A CB 0.296 18.501 19.000 -1.325 0.000 0.878 97 A HN 0.764 nan 8.150 nan 0.000 0.469 98 A N -0.958 121.733 122.820 -0.215 0.000 2.608 98 A HA 0.674 4.994 4.320 -0.000 0.000 0.292 98 A C -1.573 175.945 177.584 -0.108 0.000 1.066 98 A CA -0.471 51.487 52.037 -0.131 0.000 0.676 98 A CB 0.579 19.503 19.000 -0.126 0.000 1.277 98 A HN 0.416 nan 8.150 nan 0.000 0.413 99 I N -0.328 120.201 120.570 -0.068 0.000 2.865 99 I HA 0.752 4.922 4.170 -0.000 0.000 0.302 99 I C 0.069 176.164 176.117 -0.037 0.000 1.140 99 I CA -0.677 60.590 61.300 -0.054 0.000 1.021 99 I CB 2.381 40.368 38.000 -0.022 0.000 1.233 99 I HN 0.429 nan 8.210 nan 0.000 0.427 100 S N 3.955 119.635 115.700 -0.032 0.000 2.557 100 S HA 0.813 5.283 4.470 -0.000 0.000 0.291 100 S C -0.914 173.679 174.600 -0.012 0.000 1.116 100 S CA -0.541 57.645 58.200 -0.023 0.000 0.992 100 S CB 0.851 64.033 63.200 -0.029 0.000 1.028 100 S HN 0.529 nan 8.310 nan 0.000 0.484 101 M N 3.410 123.007 119.600 -0.005 0.000 2.535 101 M HA 0.548 5.028 4.480 -0.000 0.000 0.314 101 M C -0.892 175.407 176.300 -0.002 0.000 1.153 101 M CA -0.654 54.647 55.300 0.002 0.000 0.924 101 M CB 2.354 34.959 32.600 0.009 0.000 1.710 101 M HN 0.552 nan 8.290 nan 0.000 0.451 102 K N 2.364 122.763 120.400 -0.001 0.000 2.513 102 K HA 0.704 5.024 4.320 -0.000 0.000 0.251 102 K C -1.248 175.351 176.600 -0.001 0.000 0.939 102 K CA -0.272 56.013 56.287 -0.003 0.000 0.793 102 K CB 1.675 34.171 32.500 -0.007 0.000 1.241 102 K HN 0.864 nan 8.250 nan 0.000 0.431 103 N N 0.000 118.699 118.700 -0.002 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667