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 2wv6_1_F DATA FIRST_RESID 1 DATA SEQUENCE APQNITELcS EYHNTQIYEL NKEIKTYTES LAXXXXMVII SFANGATFQV DATA SEQUENCE EXXXXXXLES QKRPLERMKD TLRAAYFTGI KVSKLcVWNN KTPNSIAAIE DATA SEQUENCE LSN 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 0.000 177.576 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 P HA 0.245 nan 4.420 nan 0.000 0.265 2 P C 0.111 177.405 177.300 -0.010 0.000 1.187 2 P CA 0.295 63.386 63.100 -0.015 0.000 0.766 2 P CB 0.343 32.030 31.700 -0.022 0.000 0.820 3 Q N 0.827 120.623 119.800 -0.006 0.000 2.127 3 Q HA 0.155 4.495 4.340 0.000 0.000 0.222 3 Q C -0.361 175.638 176.000 -0.003 0.000 0.794 3 Q CA -0.536 55.264 55.803 -0.004 0.000 1.010 3 Q CB 0.135 28.870 28.738 -0.004 0.000 1.170 3 Q HN 0.516 nan 8.270 nan 0.000 0.479 4 N N -0.876 117.822 118.700 -0.002 0.000 2.732 4 N HA 0.204 4.944 4.740 0.000 0.000 0.259 4 N C -0.160 175.350 175.510 0.001 0.000 1.402 4 N CA -0.918 52.130 53.050 -0.002 0.000 0.829 4 N CB 0.471 38.955 38.487 -0.005 0.000 1.495 4 N HN 0.038 nan 8.380 nan 0.000 0.511 5 I N -0.287 120.282 120.570 -0.002 0.000 2.361 5 I HA -0.246 3.924 4.170 0.000 0.000 0.251 5 I C 0.995 177.114 176.117 0.002 0.000 1.133 5 I CA 1.595 62.894 61.300 -0.001 0.000 1.413 5 I CB -0.117 37.872 38.000 -0.018 0.000 1.073 5 I HN 0.698 nan 8.210 nan 0.000 0.424 6 T N 0.347 114.900 114.554 -0.003 0.000 2.708 6 T HA -0.215 4.135 4.350 0.000 0.000 0.266 6 T C 1.650 176.355 174.700 0.008 0.000 1.037 6 T CA 1.775 63.874 62.100 -0.001 0.000 1.146 6 T CB -0.287 68.577 68.868 -0.007 0.000 0.865 6 T HN 0.478 nan 8.240 nan 0.000 0.435 7 E N 0.681 120.883 120.200 0.004 0.000 2.106 7 E HA -0.011 4.339 4.350 0.000 0.000 0.192 7 E C 2.217 178.818 176.600 0.002 0.000 0.984 7 E CA 0.712 57.112 56.400 0.001 0.000 0.806 7 E CB -0.282 29.416 29.700 -0.005 0.000 0.750 7 E HN 0.402 nan 8.360 nan 0.000 0.458 8 L N 0.245 121.477 121.223 0.015 0.000 2.046 8 L HA -0.206 4.134 4.340 0.000 0.000 0.208 8 L C 2.674 179.605 176.870 0.103 0.000 1.077 8 L CA 0.627 55.485 54.840 0.030 0.000 0.747 8 L CB -0.410 41.693 42.059 0.073 0.000 0.896 8 L HN 0.327 nan 8.230 nan 0.000 0.432 9 c N -0.032 118.642 118.600 0.123 0.000 2.422 9 c HA -0.156 4.414 4.570 0.000 0.000 0.279 9 c C 3.306 177.487 174.090 0.152 0.000 1.305 9 c CA 1.264 57.691 56.329 0.163 0.000 1.757 9 c CB -0.794 41.734 42.510 0.029 0.000 1.962 9 c HN 0.713 nan 8.230 nan 0.000 0.499 10 S N 0.019 115.761 115.700 0.069 0.000 2.474 10 S HA -0.091 4.380 4.470 0.000 0.000 0.235 10 S C 1.445 176.066 174.600 0.035 0.000 0.997 10 S CA 1.313 59.544 58.200 0.052 0.000 0.949 10 S CB -0.627 62.589 63.200 0.027 0.000 0.766 10 S HN 0.789 nan 8.310 nan 0.000 0.517 11 E N -0.207 119.969 120.200 -0.040 0.000 2.371 11 E HA 0.085 4.435 4.350 0.000 0.000 0.194 11 E C -0.380 176.076 176.600 -0.239 0.000 1.012 11 E CA 0.155 56.460 56.400 -0.159 0.000 0.860 11 E CB 0.009 29.535 29.700 -0.291 0.000 0.811 11 E HN 0.666 nan 8.360 nan 0.000 0.502 12 Y N 0.492 120.762 120.300 -0.049 0.000 2.334 12 Y HA 0.167 4.717 4.550 0.000 0.000 0.325 12 Y C 0.591 176.536 175.900 0.076 0.000 1.308 12 Y CA -0.340 57.724 58.100 -0.060 0.000 1.389 12 Y CB 0.535 38.930 38.460 -0.108 0.000 1.328 12 Y HN -0.067 nan 8.280 nan 0.000 0.532 13 H N 1.449 120.750 119.070 0.384 0.000 2.562 13 H HA 0.195 4.752 4.556 0.000 0.000 0.314 13 H C -0.422 175.109 175.328 0.338 0.000 1.079 13 H CA -0.717 55.503 56.048 0.286 0.000 1.349 13 H CB 0.438 30.343 29.762 0.237 0.000 1.432 13 H HN 0.600 nan 8.280 nan 0.000 0.479 14 N N 1.497 120.406 118.700 0.348 0.000 2.783 14 N HA -0.149 4.591 4.740 0.000 0.000 0.247 14 N C -0.610 175.050 175.510 0.251 0.000 1.089 14 N CA 1.261 54.480 53.050 0.283 0.000 0.690 14 N CB -1.290 37.380 38.487 0.305 0.000 0.991 14 N HN 0.802 nan 8.380 nan 0.000 0.552 15 T N -3.030 111.598 114.554 0.124 0.000 2.932 15 T HA 0.718 5.068 4.350 0.000 0.000 0.289 15 T C -0.190 174.531 174.700 0.034 0.000 1.039 15 T CA -0.750 61.329 62.100 -0.034 0.000 1.024 15 T CB 3.229 71.911 68.868 -0.310 0.000 1.090 15 T HN 0.229 nan 8.240 nan 0.000 0.496 16 Q N 0.540 120.376 119.800 0.060 0.000 2.416 16 Q HA 0.540 4.880 4.340 0.000 0.000 0.281 16 Q C -1.403 174.672 176.000 0.124 0.000 1.067 16 Q CA -1.015 54.841 55.803 0.088 0.000 0.809 16 Q CB 1.664 30.465 28.738 0.104 0.000 1.418 16 Q HN 0.678 nan 8.270 nan 0.000 0.411 17 I N 3.769 124.368 120.570 0.049 0.000 2.452 17 I HA 0.100 4.271 4.170 0.000 0.000 0.287 17 I C -0.739 175.416 176.117 0.064 0.000 1.079 17 I CA 0.222 61.552 61.300 0.051 0.000 1.387 17 I CB -0.416 37.578 38.000 -0.010 0.000 1.404 17 I HN 0.603 nan 8.210 nan 0.000 0.522 18 Y N 4.460 124.710 120.300 -0.083 0.000 2.328 18 Y HA 0.345 4.895 4.550 0.000 0.000 0.337 18 Y C 0.590 176.414 175.900 -0.125 0.000 0.966 18 Y CA -0.966 57.090 58.100 -0.074 0.000 1.136 18 Y CB 1.090 39.525 38.460 -0.042 0.000 1.170 18 Y HN 0.509 nan 8.280 nan 0.000 0.470 19 E N 3.497 123.700 120.200 0.007 0.000 2.175 19 E HA 0.516 4.866 4.350 0.000 0.000 0.278 19 E C -0.734 175.829 176.600 -0.063 0.000 0.969 19 E CA -0.132 56.243 56.400 -0.042 0.000 0.796 19 E CB 0.788 30.461 29.700 -0.045 0.000 1.104 19 E HN 0.808 nan 8.360 nan 0.000 0.395 20 L N 2.596 123.748 121.223 -0.118 0.000 2.664 20 L HA 0.237 4.577 4.340 0.000 0.000 0.198 20 L C 0.171 176.967 176.870 -0.124 0.000 1.057 20 L CA -0.489 54.245 54.840 -0.175 0.000 0.871 20 L CB 0.156 41.966 42.059 -0.416 0.000 1.364 20 L HN 0.540 nan 8.230 nan 0.000 0.483 21 N N 1.943 120.585 118.700 -0.096 0.000 2.725 21 N HA -0.169 4.571 4.740 0.000 0.000 0.251 21 N C -0.599 174.902 175.510 -0.016 0.000 1.031 21 N CA 1.029 54.054 53.050 -0.040 0.000 0.720 21 N CB -1.010 37.461 38.487 -0.026 0.000 0.930 21 N HN 0.474 nan 8.380 nan 0.000 0.543 22 K N 0.530 120.922 120.400 -0.012 0.000 2.375 22 K HA 0.287 4.607 4.320 0.000 0.000 0.249 22 K C 0.193 176.942 176.600 0.249 0.000 0.942 22 K CA -0.849 55.492 56.287 0.091 0.000 0.806 22 K CB 2.076 34.621 32.500 0.075 0.000 1.227 22 K HN 0.245 nan 8.250 nan 0.000 0.430 23 E N 2.712 123.054 120.200 0.235 0.000 2.343 23 E HA 0.211 4.561 4.350 0.000 0.000 0.269 23 E C -0.538 176.239 176.600 0.294 0.000 1.047 23 E CA -0.594 55.939 56.400 0.222 0.000 0.874 23 E CB 0.726 30.481 29.700 0.091 0.000 1.033 23 E HN 0.375 nan 8.360 nan 0.000 0.409 24 I N 3.157 123.832 120.570 0.176 0.000 2.683 24 I HA -0.079 4.091 4.170 0.000 0.000 0.286 24 I C 1.264 177.435 176.117 0.091 0.000 1.175 24 I CA -0.063 61.196 61.300 -0.069 0.000 1.429 24 I CB 0.468 38.480 38.000 0.020 0.000 1.371 24 I HN 0.553 nan 8.210 nan 0.000 0.569 25 K N 3.649 124.057 120.400 0.014 0.000 2.242 25 K HA 0.171 4.491 4.320 0.000 0.000 0.200 25 K C 0.257 176.948 176.600 0.151 0.000 1.050 25 K CA 0.794 57.149 56.287 0.113 0.000 0.981 25 K CB 0.310 32.854 32.500 0.074 0.000 0.795 25 K HN 0.591 nan 8.250 nan 0.000 0.477 26 T N 0.300 114.856 114.554 0.002 0.000 2.916 26 T HA 0.327 4.677 4.350 0.000 0.000 0.298 26 T C -1.626 172.947 174.700 -0.211 0.000 1.031 26 T CA -0.612 61.420 62.100 -0.112 0.000 0.993 26 T CB 1.611 70.423 68.868 -0.093 0.000 1.045 26 T HN 0.060 nan 8.240 nan 0.000 0.454 27 Y N 1.806 121.784 120.300 -0.538 0.000 2.338 27 Y HA 0.606 5.156 4.550 0.000 0.000 0.333 27 Y C -0.816 174.901 175.900 -0.305 0.000 0.968 27 Y CA -0.371 57.446 58.100 -0.471 0.000 1.123 27 Y CB 1.515 39.518 38.460 -0.762 0.000 1.165 27 Y HN 0.616 nan 8.280 nan 0.000 0.452 28 T N 6.475 120.588 114.554 -0.735 0.000 2.848 28 T HA 0.327 4.677 4.350 0.000 0.000 0.285 28 T C -1.508 172.810 174.700 -0.637 0.000 0.995 28 T CA -0.790 61.004 62.100 -0.511 0.000 0.970 28 T CB 1.452 70.150 68.868 -0.283 0.000 0.976 28 T HN 0.697 nan 8.240 nan 0.000 0.441 29 E N 1.721 121.684 120.200 -0.396 0.000 2.246 29 E HA 0.554 4.904 4.350 0.000 0.000 0.266 29 E C -1.419 175.115 176.600 -0.111 0.000 0.880 29 E CA -0.550 55.697 56.400 -0.256 0.000 0.762 29 E CB 1.549 31.182 29.700 -0.112 0.000 1.180 29 E HN 0.523 nan 8.360 nan 0.000 0.416 30 S N 3.600 119.249 115.700 -0.085 0.000 2.521 30 S HA 0.396 4.866 4.470 0.000 0.000 0.295 30 S C -0.108 174.475 174.600 -0.029 0.000 1.098 30 S CA -0.711 57.458 58.200 -0.052 0.000 0.999 30 S CB 0.894 64.059 63.200 -0.058 0.000 1.034 30 S HN 0.542 nan 8.310 nan 0.000 0.483 31 L N 2.838 124.052 121.223 -0.016 0.000 2.808 31 L HA 0.739 5.079 4.340 0.000 0.000 0.246 31 L C 0.786 177.649 176.870 -0.011 0.000 1.153 31 L CA -0.243 54.592 54.840 -0.009 0.000 0.956 31 L CB -0.603 41.456 42.059 0.000 0.000 1.270 31 L HN 0.559 nan 8.230 nan 0.000 0.528 38 V N 5.614 125.476 119.914 -0.086 0.000 2.588 38 V HA 0.667 4.787 4.120 0.000 0.000 0.304 38 V C -0.814 175.195 176.094 -0.142 0.000 1.042 38 V CA -0.452 61.750 62.300 -0.164 0.000 0.877 38 V CB 2.140 33.913 31.823 -0.084 0.000 0.996 38 V HN 0.739 nan 8.190 nan 0.000 0.425 39 I N 6.059 126.489 120.570 -0.233 0.000 2.498 39 I HA 0.592 4.762 4.170 0.000 0.000 0.290 39 I C -0.603 175.404 176.117 -0.183 0.000 1.032 39 I CA -0.631 60.579 61.300 -0.150 0.000 1.073 39 I CB 2.018 39.931 38.000 -0.145 0.000 1.251 39 I HN 0.594 nan 8.210 nan 0.000 0.426 40 I N 1.800 122.326 120.570 -0.073 0.000 2.530 40 I HA 0.752 4.922 4.170 0.000 0.000 0.297 40 I C -0.482 175.557 176.117 -0.130 0.000 1.011 40 I CA -0.276 60.958 61.300 -0.110 0.000 1.107 40 I CB 2.113 40.067 38.000 -0.078 0.000 1.285 40 I HN 0.347 nan 8.210 nan 0.000 0.436 41 S N 3.676 119.225 115.700 -0.250 0.000 2.568 41 S HA 0.751 5.221 4.470 0.000 0.000 0.293 41 S C -0.914 173.465 174.600 -0.368 0.000 1.089 41 S CA -0.426 57.657 58.200 -0.195 0.000 0.945 41 S CB 1.524 64.675 63.200 -0.082 0.000 1.077 41 S HN 0.499 nan 8.310 nan 0.000 0.485 42 F N 0.269 120.287 119.950 0.114 0.000 2.594 42 F HA 0.595 5.122 4.527 0.000 0.000 0.335 42 F C 1.374 177.221 175.800 0.079 0.000 1.058 42 F CA -0.963 57.106 58.000 0.114 0.000 0.981 42 F CB 0.880 39.968 39.000 0.146 0.000 1.289 42 F HN 0.685 nan 8.300 nan 0.000 0.490 43 A N 0.689 123.674 122.820 0.275 0.000 2.070 43 A HA -0.189 4.131 4.320 0.000 0.000 0.220 43 A C 1.668 179.329 177.584 0.129 0.000 1.159 43 A CA 1.888 54.019 52.037 0.156 0.000 0.656 43 A CB -1.001 18.076 19.000 0.128 0.000 0.800 43 A HN 0.753 nan 8.150 nan 0.000 0.453 44 N N -1.269 117.524 118.700 0.155 0.000 2.398 44 N HA 0.222 4.962 4.740 0.000 0.000 0.188 44 N C 1.034 176.602 175.510 0.097 0.000 1.122 44 N CA 1.211 54.326 53.050 0.108 0.000 0.866 44 N CB -0.281 38.266 38.487 0.099 0.000 0.970 44 N HN 0.743 nan 8.380 nan 0.000 0.462 45 G N -1.109 107.759 108.800 0.113 0.000 2.195 45 G HA2 -0.211 3.749 3.960 0.000 0.000 0.246 45 G HA3 -0.211 3.749 3.960 0.000 0.000 0.246 45 G C 0.259 175.190 174.900 0.053 0.000 0.984 45 G CA 0.107 45.247 45.100 0.067 0.000 0.633 45 G HN 0.810 nan 8.290 nan 0.000 0.525 46 A N 0.401 123.291 122.820 0.116 0.000 2.520 46 A HA 0.582 4.902 4.320 0.000 0.000 0.245 46 A C 0.593 178.177 177.584 -0.001 0.000 1.072 46 A CA 1.620 53.679 52.037 0.037 0.000 0.761 46 A CB 0.234 19.360 19.000 0.212 0.000 1.004 46 A HN 0.928 nan 8.150 nan 0.000 0.499 47 T N 2.451 116.774 114.554 -0.385 0.000 2.881 47 T HA 0.652 5.002 4.350 0.000 0.000 0.290 47 T C -0.953 173.347 174.700 -0.666 0.000 1.000 47 T CA -0.011 61.897 62.100 -0.319 0.000 0.978 47 T CB 0.637 69.393 68.868 -0.187 0.000 0.997 47 T HN 0.395 nan 8.240 nan 0.000 0.443 48 F N 1.545 121.505 119.950 0.015 0.000 2.588 48 F HA 0.610 5.137 4.527 0.000 0.000 0.314 48 F C 0.180 175.968 175.800 -0.019 0.000 1.069 48 F CA -1.112 56.887 58.000 -0.003 0.000 0.931 48 F CB 2.076 41.093 39.000 0.029 0.000 1.260 48 F HN 0.512 nan 8.300 nan 0.000 0.465 49 Q N -0.109 119.792 119.800 0.168 0.000 2.458 49 Q HA 0.842 5.182 4.340 0.000 0.000 0.282 49 Q C -1.932 174.132 176.000 0.107 0.000 1.106 49 Q CA -1.188 54.667 55.803 0.087 0.000 0.814 49 Q CB 2.487 31.245 28.738 0.032 0.000 1.425 49 Q HN 0.413 nan 8.270 nan 0.000 0.437 50 V N 0.804 120.759 119.914 0.068 0.000 2.311 50 V HA 0.751 4.871 4.120 0.000 0.000 0.275 50 V C -0.118 176.010 176.094 0.057 0.000 1.022 50 V CA 0.658 63.005 62.300 0.079 0.000 0.830 50 V CB -0.228 31.635 31.823 0.066 0.000 1.012 50 V HN 0.983 nan 8.190 nan 0.000 0.452 59 E N 1.065 121.269 120.200 0.006 0.000 2.130 59 E HA -0.235 4.115 4.350 0.000 0.000 0.196 59 E C 1.687 178.295 176.600 0.013 0.000 0.998 59 E CA 2.081 58.487 56.400 0.009 0.000 0.806 59 E CB 0.331 30.036 29.700 0.008 0.000 0.738 59 E HN 0.738 nan 8.360 nan 0.000 0.459 60 S N -0.189 115.520 115.700 0.015 0.000 2.447 60 S HA -0.165 4.305 4.470 0.000 0.000 0.233 60 S C 1.662 176.280 174.600 0.029 0.000 1.006 60 S CA 0.916 59.129 58.200 0.022 0.000 0.957 60 S CB -0.113 63.101 63.200 0.023 0.000 0.773 60 S HN 0.333 nan 8.310 nan 0.000 0.507 61 Q N 0.580 120.395 119.800 0.026 0.000 2.424 61 Q HA 0.201 4.541 4.340 0.000 0.000 0.204 61 Q C 1.925 177.944 176.000 0.031 0.000 0.933 61 Q CA 0.327 56.149 55.803 0.033 0.000 0.929 61 Q CB -0.033 28.719 28.738 0.023 0.000 1.037 61 Q HN 0.673 nan 8.270 nan 0.000 0.511 62 K N 1.493 121.907 120.400 0.024 0.000 1.969 62 K HA -0.239 4.081 4.320 0.000 0.000 0.216 62 K C 2.171 178.786 176.600 0.025 0.000 1.048 62 K CA 1.543 57.843 56.287 0.021 0.000 0.948 62 K CB 0.045 32.555 32.500 0.016 0.000 0.726 62 K HN -0.078 nan 8.250 nan 0.000 0.442 63 R N 0.735 121.250 120.500 0.025 0.000 2.073 63 R HA -0.030 4.310 4.340 0.000 0.000 0.234 63 R C -1.079 175.241 176.300 0.033 0.000 1.134 63 R CA 1.541 57.656 56.100 0.025 0.000 0.952 63 R CB -1.409 28.904 30.300 0.022 0.000 0.850 63 R HN 0.278 nan 8.270 nan 0.000 0.433 64 P HA -0.127 nan 4.420 nan 0.000 0.215 64 P C 1.293 178.626 177.300 0.054 0.000 1.157 64 P CA 1.346 64.477 63.100 0.051 0.000 0.868 64 P CB -0.130 31.610 31.700 0.067 0.000 0.788 65 L N -0.566 120.690 121.223 0.055 0.000 2.042 65 L HA -0.199 4.141 4.340 0.000 0.000 0.210 65 L C 2.548 179.446 176.870 0.048 0.000 1.076 65 L CA 1.491 56.364 54.840 0.055 0.000 0.749 65 L CB -0.902 41.185 42.059 0.047 0.000 0.893 65 L HN -0.013 nan 8.230 nan 0.000 0.432 66 E N -0.099 120.125 120.200 0.039 0.000 2.058 66 E HA -0.256 4.094 4.350 0.000 0.000 0.194 66 E C 2.174 178.795 176.600 0.036 0.000 0.997 66 E CA 1.164 57.584 56.400 0.035 0.000 0.801 66 E CB -0.252 29.464 29.700 0.026 0.000 0.746 66 E HN 0.409 nan 8.360 nan 0.000 0.450 67 R N 0.245 120.765 120.500 0.034 0.000 2.073 67 R HA -0.128 4.212 4.340 0.000 0.000 0.234 67 R C 2.433 178.755 176.300 0.037 0.000 1.134 67 R CA 1.732 57.850 56.100 0.030 0.000 0.952 67 R CB -0.235 30.081 30.300 0.028 0.000 0.850 67 R HN 0.090 nan 8.270 nan 0.000 0.433 68 M N 1.079 120.706 119.600 0.046 0.000 2.080 68 M HA -0.158 4.322 4.480 0.000 0.000 0.260 68 M C 1.704 178.045 176.300 0.067 0.000 1.068 68 M CA 1.889 57.220 55.300 0.052 0.000 1.109 68 M CB 0.051 32.684 32.600 0.055 0.000 1.342 68 M HN 0.013 nan 8.290 nan 0.000 0.405 69 K N -0.161 120.283 120.400 0.074 0.000 2.097 69 K HA -0.150 4.170 4.320 0.000 0.000 0.206 69 K C 1.640 178.305 176.600 0.109 0.000 1.049 69 K CA 1.494 57.843 56.287 0.104 0.000 0.933 69 K CB -0.372 32.185 32.500 0.094 0.000 0.717 69 K HN 0.391 nan 8.250 nan 0.000 0.442 70 D N 0.324 120.762 120.400 0.063 0.000 2.104 70 D HA -0.124 4.516 4.640 0.000 0.000 0.194 70 D C 1.888 178.204 176.300 0.026 0.000 0.994 70 D CA 1.393 55.410 54.000 0.028 0.000 0.830 70 D CB -0.467 40.337 40.800 0.007 0.000 0.959 70 D HN 0.116 nan 8.370 nan 0.000 0.452 71 T N 1.155 115.732 114.554 0.039 0.000 2.684 71 T HA -0.096 4.255 4.350 0.000 0.000 0.267 71 T C 2.196 176.938 174.700 0.069 0.000 1.036 71 T CA 0.646 62.771 62.100 0.041 0.000 1.148 71 T CB -0.307 68.584 68.868 0.039 0.000 0.863 71 T HN 0.129 nan 8.240 nan 0.000 0.436 72 L N 0.364 121.649 121.223 0.103 0.000 2.093 72 L HA -0.042 4.299 4.340 0.000 0.000 0.208 72 L C 2.862 179.841 176.870 0.181 0.000 1.085 72 L CA 1.239 56.172 54.840 0.154 0.000 0.755 72 L CB -0.481 41.690 42.059 0.186 0.000 0.904 72 L HN 0.180 nan 8.230 nan 0.000 0.435 73 R N 0.454 121.035 120.500 0.135 0.000 2.075 73 R HA -0.159 4.181 4.340 0.000 0.000 0.232 73 R C 2.353 178.694 176.300 0.068 0.000 1.126 73 R CA 1.406 57.477 56.100 -0.048 0.000 0.963 73 R CB -0.213 30.014 30.300 -0.123 0.000 0.858 73 R HN 0.307 nan 8.270 nan 0.000 0.435 74 A N 0.792 123.622 122.820 0.017 0.000 1.902 74 A HA -0.111 4.209 4.320 0.000 0.000 0.217 74 A C 2.365 180.002 177.584 0.089 0.000 1.181 74 A CA 1.694 53.740 52.037 0.015 0.000 0.623 74 A CB -0.791 18.196 19.000 -0.022 0.000 0.818 74 A HN 0.552 nan 8.150 nan 0.000 0.443 75 A N -1.449 121.429 122.820 0.097 0.000 1.902 75 A HA -0.110 4.210 4.320 0.000 0.000 0.217 75 A C 2.136 179.778 177.584 0.097 0.000 1.181 75 A CA 1.704 53.798 52.037 0.094 0.000 0.623 75 A CB -0.817 18.248 19.000 0.109 0.000 0.818 75 A HN 0.747 nan 8.150 nan 0.000 0.443 76 Y N -0.647 119.684 120.300 0.053 0.000 2.114 76 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 76 Y C 2.005 177.902 175.900 -0.005 0.000 1.143 76 Y CA 1.972 60.073 58.100 0.002 0.000 1.135 76 Y CB -0.642 37.774 38.460 -0.074 0.000 0.980 76 Y HN 0.281 nan 8.280 nan 0.000 0.499 77 F N 0.137 119.988 119.950 -0.166 0.000 2.161 77 F HA -0.250 4.277 4.527 0.000 0.000 0.300 77 F C 2.584 178.255 175.800 -0.215 0.000 1.089 77 F CA 2.064 59.944 58.000 -0.200 0.000 1.282 77 F CB -0.601 38.351 39.000 -0.080 0.000 1.010 77 F HN 0.222 nan 8.300 nan 0.000 0.485 78 T N -3.594 110.980 114.554 0.032 0.000 3.081 78 T HA 0.302 4.652 4.350 0.000 0.000 0.255 78 T C 1.715 176.377 174.700 -0.063 0.000 1.113 78 T CA 0.541 62.636 62.100 -0.007 0.000 1.082 78 T CB 0.066 68.944 68.868 0.016 0.000 0.939 78 T HN 0.452 nan 8.240 nan 0.000 0.506 79 G N 1.487 110.215 108.800 -0.120 0.000 2.143 79 G HA2 -0.192 3.768 3.960 0.000 0.000 0.248 79 G HA3 -0.192 3.768 3.960 0.000 0.000 0.248 79 G C 0.043 174.927 174.900 -0.027 0.000 0.991 79 G CA -0.049 44.991 45.100 -0.101 0.000 0.689 79 G HN 0.581 nan 8.290 nan 0.000 0.522 80 I N 1.011 121.580 120.570 -0.002 0.000 2.471 80 I HA 0.136 4.307 4.170 0.000 0.000 0.286 80 I C 1.083 177.233 176.117 0.055 0.000 1.079 80 I CA 0.090 61.404 61.300 0.023 0.000 1.398 80 I CB 0.800 38.815 38.000 0.025 0.000 1.403 80 I HN 0.110 nan 8.210 nan 0.000 0.530 81 K N 4.724 125.157 120.400 0.055 0.000 2.326 81 K HA 0.248 4.568 4.320 0.000 0.000 0.275 81 K C -0.586 176.065 176.600 0.086 0.000 1.018 81 K CA -0.414 55.923 56.287 0.082 0.000 0.962 81 K CB 0.964 33.495 32.500 0.052 0.000 0.953 81 K HN 0.304 nan 8.250 nan 0.000 0.475 82 V N 2.616 122.609 119.914 0.132 0.000 2.461 82 V HA -0.023 4.097 4.120 0.000 0.000 0.275 82 V C 1.193 177.287 176.094 -0.001 0.000 1.047 82 V CA 0.168 62.522 62.300 0.090 0.000 0.955 82 V CB 1.281 33.218 31.823 0.190 0.000 0.988 82 V HN 0.926 nan 8.190 nan 0.000 0.471 83 S N 4.536 120.226 115.700 -0.016 0.000 2.341 83 S HA 0.192 4.662 4.470 0.000 0.000 0.216 83 S C 0.695 175.255 174.600 -0.066 0.000 1.034 83 S CA 0.733 58.911 58.200 -0.036 0.000 0.964 83 S CB 0.177 63.364 63.200 -0.022 0.000 0.882 83 S HN 0.749 nan 8.310 nan 0.000 0.469 84 K N 0.080 120.440 120.400 -0.067 0.000 2.477 84 K HA 0.603 4.923 4.320 0.000 0.000 0.255 84 K C -1.656 174.874 176.600 -0.117 0.000 0.952 84 K CA -0.581 55.656 56.287 -0.084 0.000 0.826 84 K CB 2.050 34.517 32.500 -0.054 0.000 1.331 84 K HN 0.185 nan 8.250 nan 0.000 0.437 85 L N 0.906 122.034 121.223 -0.159 0.000 2.381 85 L HA 0.505 4.845 4.340 0.000 0.000 0.268 85 L C -0.838 175.936 176.870 -0.160 0.000 0.997 85 L CA -1.114 53.589 54.840 -0.228 0.000 0.818 85 L CB 2.080 43.848 42.059 -0.484 0.000 1.310 85 L HN 0.692 nan 8.230 nan 0.000 0.416 86 c N 4.309 122.790 118.600 -0.199 0.000 2.273 86 c HA 0.782 5.352 4.570 0.000 0.000 0.328 86 c C -0.016 173.869 174.090 -0.342 0.000 1.275 86 c CA -0.444 55.751 56.329 -0.224 0.000 1.704 86 c CB 0.172 42.522 42.510 -0.267 0.000 2.326 86 c HN 0.603 nan 8.230 nan 0.000 0.517 87 V N 5.021 124.789 119.914 -0.243 0.000 2.823 87 V HA 0.677 4.797 4.120 0.000 0.000 0.312 87 V C -0.834 175.172 176.094 -0.146 0.000 1.072 87 V CA -0.808 61.373 62.300 -0.199 0.000 0.937 87 V CB 1.709 33.480 31.823 -0.087 0.000 1.013 87 V HN 0.921 nan 8.190 nan 0.000 0.430 88 W N 3.298 124.592 121.300 -0.011 0.000 2.388 88 W HA 0.364 5.024 4.660 0.000 0.000 0.308 88 W C 0.569 177.117 176.519 0.048 0.000 1.263 88 W CA -0.005 57.353 57.345 0.021 0.000 1.286 88 W CB 0.526 29.987 29.460 0.001 0.000 1.294 88 W HN 0.848 nan 8.180 nan 0.000 0.493 89 N N 2.090 120.953 118.700 0.271 0.000 2.515 89 N HA -0.141 4.599 4.740 0.000 0.000 0.185 89 N C 1.202 176.804 175.510 0.154 0.000 1.109 89 N CA 0.550 53.721 53.050 0.201 0.000 0.903 89 N CB 0.063 38.667 38.487 0.197 0.000 0.969 89 N HN 0.315 nan 8.380 nan 0.000 0.450 90 N N 0.691 119.488 118.700 0.161 0.000 2.135 90 N HA -0.029 4.711 4.740 0.000 0.000 0.186 90 N C -0.190 175.358 175.510 0.063 0.000 1.027 90 N CA 0.846 53.954 53.050 0.096 0.000 0.849 90 N CB 0.082 38.616 38.487 0.078 0.000 1.002 90 N HN 0.119 nan 8.380 nan 0.000 0.425 91 K N 0.521 120.963 120.400 0.069 0.000 2.469 91 K HA 0.078 4.398 4.320 0.000 0.000 0.274 91 K C -0.184 176.431 176.600 0.025 0.000 0.983 91 K CA 0.516 56.825 56.287 0.036 0.000 0.974 91 K CB 0.188 32.719 32.500 0.052 0.000 0.913 91 K HN -0.067 nan 8.250 nan 0.000 0.493 92 T N 3.246 117.799 114.554 -0.000 0.000 2.881 92 T HA 0.313 4.664 4.350 0.000 0.000 0.291 92 T C -2.409 172.271 174.700 -0.033 0.000 0.990 92 T CA -1.502 60.584 62.100 -0.022 0.000 0.976 92 T CB 1.185 70.041 68.868 -0.021 0.000 0.970 92 T HN 0.391 nan 8.240 nan 0.000 0.438 93 P HA 0.103 nan 4.420 nan 0.000 0.270 93 P C -0.201 177.079 177.300 -0.033 0.000 1.227 93 P CA -0.227 62.820 63.100 -0.088 0.000 0.788 93 P CB 0.451 32.084 31.700 -0.113 0.000 0.926 94 N N -0.208 118.459 118.700 -0.055 0.000 2.412 94 N HA 0.136 4.876 4.740 0.000 0.000 0.254 94 N C 0.314 175.936 175.510 0.185 0.000 1.232 94 N CA -0.071 53.023 53.050 0.073 0.000 0.880 94 N CB 0.230 38.749 38.487 0.053 0.000 1.076 94 N HN 0.465 nan 8.380 nan 0.000 0.458 95 S N 1.671 117.513 115.700 0.237 0.000 2.565 95 S HA 0.487 4.957 4.470 0.000 0.000 0.290 95 S C -0.151 174.627 174.600 0.297 0.000 1.150 95 S CA -0.933 57.433 58.200 0.277 0.000 1.058 95 S CB 1.103 64.462 63.200 0.266 0.000 1.032 95 S HN 0.352 nan 8.310 nan 0.000 0.510 96 I N 2.246 122.930 120.570 0.190 0.000 2.315 96 I HA 0.383 4.553 4.170 0.000 0.000 0.291 96 I C 1.027 177.095 176.117 -0.081 0.000 1.006 96 I CA -0.652 60.641 61.300 -0.011 0.000 1.265 96 I CB 1.484 39.472 38.000 -0.020 0.000 1.387 96 I HN 0.947 nan 8.210 nan 0.000 0.475 97 A N 5.265 127.775 122.820 -0.518 0.000 2.063 97 A HA 0.693 5.013 4.320 0.000 0.000 0.211 97 A C 0.849 178.164 177.584 -0.449 0.000 1.177 97 A CA 0.629 52.165 52.037 -0.836 0.000 0.759 97 A CB 0.251 18.016 19.000 -2.058 0.000 0.857 97 A HN 0.759 nan 8.150 nan 0.000 0.468 98 A N -1.060 121.566 122.820 -0.324 0.000 2.608 98 A HA 0.663 4.983 4.320 0.000 0.000 0.292 98 A C -1.284 176.226 177.584 -0.125 0.000 1.066 98 A CA -0.213 51.729 52.037 -0.159 0.000 0.676 98 A CB 0.594 19.530 19.000 -0.107 0.000 1.277 98 A HN 0.910 nan 8.150 nan 0.000 0.413 99 I N -0.094 120.436 120.570 -0.068 0.000 2.769 99 I HA 0.715 4.885 4.170 0.000 0.000 0.298 99 I C -0.854 175.244 176.117 -0.033 0.000 1.128 99 I CA -0.259 61.007 61.300 -0.056 0.000 1.031 99 I CB 1.964 39.948 38.000 -0.027 0.000 1.235 99 I HN 0.800 nan 8.210 nan 0.000 0.423 100 E N 7.355 127.535 120.200 -0.033 0.000 2.224 100 E HA 0.510 4.860 4.350 0.000 0.000 0.265 100 E C -1.980 174.614 176.600 -0.010 0.000 0.878 100 E CA -0.722 55.667 56.400 -0.018 0.000 0.759 100 E CB 1.677 31.364 29.700 -0.022 0.000 1.164 100 E HN 0.649 nan 8.360 nan 0.000 0.414 101 L N 2.789 124.012 121.223 0.001 0.000 2.317 101 L HA 0.604 4.944 4.340 0.000 0.000 0.281 101 L C -0.066 176.806 176.870 0.004 0.000 1.024 101 L CA -0.697 54.148 54.840 0.009 0.000 0.810 101 L CB 1.841 43.911 42.059 0.018 0.000 1.240 101 L HN 0.411 nan 8.230 nan 0.000 0.427 102 S N 1.724 117.427 115.700 0.004 0.000 2.570 102 S HA 0.556 5.026 4.470 0.000 0.000 0.270 102 S C -1.129 173.473 174.600 0.002 0.000 1.149 102 S CA -0.777 57.423 58.200 0.001 0.000 0.837 102 S CB 1.746 64.943 63.200 -0.004 0.000 1.124 102 S HN 0.760 nan 8.310 nan 0.000 0.465 103 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 0.001 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667