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 1s7w_1_E DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.230 176.117 0.188 0.000 1.063 1 I CA 0.000 61.365 61.300 0.109 0.000 1.566 1 I CB 0.000 38.034 38.000 0.057 0.000 1.214 2 Q N 4.717 124.635 119.800 0.198 0.000 2.259 2 Q HA 0.464 4.804 4.340 -0.000 0.000 0.246 2 Q C -1.564 174.578 176.000 0.237 0.000 0.920 2 Q CA -0.735 55.238 55.803 0.283 0.000 0.895 2 Q CB 1.822 30.711 28.738 0.252 0.000 1.220 2 Q HN 0.387 nan 8.270 nan 0.000 0.439 3 K N 1.721 122.300 120.400 0.299 0.000 2.274 3 K HA 0.274 4.594 4.320 -0.000 0.000 0.262 3 K C -0.469 176.242 176.600 0.185 0.000 0.961 3 K CA -0.581 55.833 56.287 0.211 0.000 0.833 3 K CB 1.909 34.529 32.500 0.201 0.000 1.102 3 K HN 0.683 nan 8.250 nan 0.000 0.436 4 T N 3.169 117.795 114.554 0.121 0.000 2.832 4 T HA 0.247 4.597 4.350 -0.000 0.000 0.296 4 T C -2.414 172.305 174.700 0.032 0.000 0.968 4 T CA -1.766 60.376 62.100 0.069 0.000 1.107 4 T CB 0.394 69.305 68.868 0.071 0.000 0.916 4 T HN 0.202 nan 8.240 nan 0.000 0.517 5 P HA 0.179 nan 4.420 nan 0.000 0.271 5 P C -0.541 176.764 177.300 0.008 0.000 1.226 5 P CA -0.287 62.803 63.100 -0.018 0.000 0.765 5 P CB 0.416 31.986 31.700 -0.216 0.000 0.835 6 Q N 2.582 122.404 119.800 0.037 0.000 2.259 6 Q HA 0.475 4.815 4.340 -0.000 0.000 0.249 6 Q C -0.019 175.987 176.000 0.011 0.000 0.914 6 Q CA -0.105 55.710 55.803 0.021 0.000 0.904 6 Q CB 1.255 30.004 28.738 0.017 0.000 1.213 6 Q HN 0.468 nan 8.270 nan 0.000 0.428 7 I N 1.957 122.546 120.570 0.032 0.000 2.500 7 I HA 0.252 4.422 4.170 -0.000 0.000 0.286 7 I C -0.371 175.817 176.117 0.119 0.000 1.063 7 I CA -0.509 60.824 61.300 0.056 0.000 1.062 7 I CB 1.763 39.779 38.000 0.025 0.000 1.223 7 I HN 0.296 nan 8.210 nan 0.000 0.435 8 Q N 4.872 124.800 119.800 0.214 0.000 2.309 8 Q HA 0.714 5.054 4.340 -0.000 0.000 0.264 8 Q C -1.192 175.047 176.000 0.398 0.000 1.008 8 Q CA -0.941 55.052 55.803 0.317 0.000 0.853 8 Q CB 3.603 32.551 28.738 0.350 0.000 1.314 8 Q HN 0.388 nan 8.270 nan 0.000 0.448 9 V N 3.304 123.446 119.914 0.379 0.000 2.487 9 V HA 0.621 4.741 4.120 -0.000 0.000 0.298 9 V C -1.187 175.175 176.094 0.447 0.000 1.028 9 V CA -0.643 61.805 62.300 0.247 0.000 0.860 9 V CB 0.642 32.584 31.823 0.198 0.000 0.991 9 V HN 0.775 nan 8.190 nan 0.000 0.427 10 Y N 1.560 121.924 120.300 0.107 0.000 2.774 10 Y HA 0.709 5.259 4.550 -0.000 0.000 0.346 10 Y C -0.426 175.445 175.900 -0.049 0.000 1.222 10 Y CA -1.202 57.016 58.100 0.196 0.000 1.088 10 Y CB 0.874 39.439 38.460 0.176 0.000 1.354 10 Y HN 0.564 nan 8.280 nan 0.000 0.455 11 S N 1.079 116.880 115.700 0.168 0.000 2.617 11 S HA 0.451 4.921 4.470 -0.000 0.000 0.283 11 S C 0.727 175.383 174.600 0.093 0.000 1.189 11 S CA -0.441 57.765 58.200 0.011 0.000 1.036 11 S CB 2.133 65.466 63.200 0.222 0.000 1.014 11 S HN 1.054 nan 8.310 nan 0.000 0.522 12 R N 0.762 121.215 120.500 -0.078 0.000 2.075 12 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 12 R C 0.107 176.256 176.300 -0.252 0.000 1.126 12 R CA 1.082 57.054 56.100 -0.213 0.000 0.963 12 R CB -0.169 29.869 30.300 -0.437 0.000 0.858 12 R HN 0.783 nan 8.270 nan 0.000 0.435 13 H N -0.317 118.807 119.070 0.090 0.000 2.616 13 H HA 0.338 4.894 4.556 -0.000 0.000 0.353 13 H C -2.333 173.063 175.328 0.113 0.000 1.170 13 H CA -2.968 53.126 56.048 0.077 0.000 1.212 13 H CB 1.100 30.889 29.762 0.044 0.000 1.653 13 H HN 0.016 nan 8.280 nan 0.000 0.537 14 P HA -0.003 nan 4.420 nan 0.000 0.260 14 P C -2.249 175.162 177.300 0.185 0.000 1.185 14 P CA -0.620 62.586 63.100 0.177 0.000 0.763 14 P CB -0.242 31.530 31.700 0.120 0.000 0.776 15 P HA 0.151 nan 4.420 nan 0.000 0.272 15 P C -0.570 176.818 177.300 0.147 0.000 1.230 15 P CA 0.227 63.478 63.100 0.251 0.000 0.788 15 P CB 1.019 33.007 31.700 0.480 0.000 0.949 16 E N 1.119 121.377 120.200 0.097 0.000 2.415 16 E HA 0.129 4.479 4.350 -0.000 0.000 0.302 16 E C -0.964 175.650 176.600 0.023 0.000 0.907 16 E CA -0.610 55.820 56.400 0.051 0.000 0.798 16 E CB 0.753 30.469 29.700 0.027 0.000 1.315 16 E HN 0.311 nan 8.360 nan 0.000 0.396 17 N N 1.617 120.341 118.700 0.039 0.000 2.412 17 N HA 0.114 4.854 4.740 -0.000 0.000 0.258 17 N C 0.979 176.488 175.510 -0.002 0.000 1.236 17 N CA 1.784 54.852 53.050 0.029 0.000 0.882 17 N CB 1.089 39.604 38.487 0.047 0.000 1.066 17 N HN 0.897 nan 8.380 nan 0.000 0.465 18 G N 1.217 110.003 108.800 -0.024 0.000 2.217 18 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.246 18 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.246 18 G C 0.217 175.082 174.900 -0.058 0.000 0.990 18 G CA 0.251 45.332 45.100 -0.032 0.000 0.627 18 G HN 0.628 nan 8.290 nan 0.000 0.522 19 K N 1.599 121.949 120.400 -0.083 0.000 2.293 19 K HA 0.547 4.867 4.320 -0.000 0.000 0.267 19 K C -2.462 174.051 176.600 -0.144 0.000 1.010 19 K CA -2.294 53.941 56.287 -0.086 0.000 0.875 19 K CB 1.334 33.799 32.500 -0.057 0.000 1.106 19 K HN -0.053 nan 8.250 nan 0.000 0.450 20 P HA -0.111 nan 4.420 nan 0.000 0.259 20 P C -1.005 176.251 177.300 -0.075 0.000 1.155 20 P CA 0.492 63.528 63.100 -0.108 0.000 0.759 20 P CB 0.402 32.076 31.700 -0.044 0.000 0.753 21 N N 2.590 121.233 118.700 -0.094 0.000 3.204 21 N HA 0.471 5.211 4.740 -0.000 0.000 0.285 21 N C -1.740 173.891 175.510 0.201 0.000 1.536 21 N CA -0.486 52.594 53.050 0.049 0.000 0.832 21 N CB 1.421 39.856 38.487 -0.087 0.000 1.645 21 N HN -0.010 nan 8.380 nan 0.000 0.586 22 I N 2.085 122.783 120.570 0.213 0.000 2.466 22 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 22 I C -0.628 175.420 176.117 -0.116 0.000 1.026 22 I CA -0.672 60.688 61.300 0.100 0.000 1.078 22 I CB 1.433 39.419 38.000 -0.023 0.000 1.249 22 I HN 0.414 nan 8.210 nan 0.000 0.429 23 L N 7.502 128.422 121.223 -0.505 0.000 2.275 23 L HA 0.470 4.810 4.340 -0.000 0.000 0.288 23 L C -0.275 176.251 176.870 -0.574 0.000 1.046 23 L CA 0.083 54.344 54.840 -0.965 0.000 0.805 23 L CB 0.519 41.522 42.059 -1.761 0.000 1.193 23 L HN 0.435 nan 8.230 nan 0.000 0.426 24 N N 3.382 121.696 118.700 -0.644 0.000 2.456 24 N HA 0.417 5.157 4.740 -0.000 0.000 0.296 24 N C -1.292 173.928 175.510 -0.485 0.000 1.102 24 N CA -0.320 52.381 53.050 -0.582 0.000 0.924 24 N CB 1.804 39.689 38.487 -1.004 0.000 1.186 24 N HN 0.625 nan 8.380 nan 0.000 0.492 25 c N 3.536 122.014 118.600 -0.204 0.000 2.478 25 c HA 0.397 4.967 4.570 -0.000 0.000 0.334 25 c C -1.245 172.928 174.090 0.138 0.000 1.106 25 c CA -0.749 55.557 56.329 -0.039 0.000 1.363 25 c CB -1.286 41.194 42.510 -0.050 0.000 1.941 25 c HN 0.650 nan 8.230 nan 0.000 0.436 26 Y N 5.636 126.000 120.300 0.106 0.000 2.335 26 Y HA 0.685 5.234 4.550 -0.000 0.000 0.339 26 Y C -0.651 175.360 175.900 0.185 0.000 0.987 26 Y CA -0.673 57.545 58.100 0.197 0.000 1.140 26 Y CB 1.342 40.004 38.460 0.336 0.000 1.173 26 Y HN 0.511 nan 8.280 nan 0.000 0.486 27 V N 6.650 126.546 119.914 -0.029 0.000 2.407 27 V HA 0.502 4.622 4.120 -0.000 0.000 0.291 27 V C -0.149 175.987 176.094 0.070 0.000 1.018 27 V CA -0.476 61.822 62.300 -0.003 0.000 0.842 27 V CB 1.308 33.133 31.823 0.004 0.000 0.996 27 V HN 0.880 nan 8.190 nan 0.000 0.426 28 T N 1.062 115.613 114.554 -0.005 0.000 2.910 28 T HA 0.654 5.003 4.350 -0.000 0.000 0.287 28 T C -0.001 174.792 174.700 0.155 0.000 1.050 28 T CA -0.576 61.532 62.100 0.013 0.000 1.011 28 T CB 1.821 70.541 68.868 -0.248 0.000 1.195 28 T HN 0.451 nan 8.240 nan 0.000 0.540 29 Q N -0.735 119.098 119.800 0.055 0.000 2.503 29 Q HA -0.129 4.211 4.340 -0.000 0.000 0.267 29 Q C -0.672 175.419 176.000 0.150 0.000 1.030 29 Q CA 0.916 56.760 55.803 0.068 0.000 1.041 29 Q CB -2.500 26.272 28.738 0.057 0.000 1.406 29 Q HN 0.750 nan 8.270 nan 0.000 0.524 30 F N -1.686 118.322 119.950 0.098 0.000 2.507 30 F HA 0.854 5.381 4.527 -0.000 0.000 0.327 30 F C -0.128 175.856 175.800 0.306 0.000 1.068 30 F CA -1.116 56.908 58.000 0.041 0.000 0.965 30 F CB 1.559 40.395 39.000 -0.274 0.000 1.192 30 F HN 0.096 nan 8.300 nan 0.000 0.476 31 H N 1.449 120.784 119.070 0.443 0.000 3.123 31 H HA 0.421 4.977 4.556 -0.000 0.000 0.346 31 H C -3.124 172.488 175.328 0.473 0.000 1.138 31 H CA -1.596 54.716 56.048 0.441 0.000 1.273 31 H CB 2.748 32.689 29.762 0.298 0.000 1.926 31 H HN 0.503 nan 8.280 nan 0.000 0.524 32 P HA 0.132 nan 4.420 nan 0.000 0.275 32 P C -2.260 174.963 177.300 -0.128 0.000 1.266 32 P CA -1.331 61.358 63.100 -0.685 0.000 0.793 32 P CB 0.669 32.086 31.700 -0.471 0.000 1.074 33 P HA -0.113 nan 4.420 nan 0.000 0.229 33 P C 0.685 177.965 177.300 -0.033 0.000 1.160 33 P CA 1.143 63.909 63.100 -0.556 0.000 0.777 33 P CB -0.316 30.539 31.700 -1.408 0.000 0.814 34 H N 1.082 120.082 119.070 -0.115 0.000 2.929 34 H HA 0.313 4.869 4.556 -0.000 0.000 0.317 34 H C -0.543 174.771 175.328 -0.025 0.000 1.031 34 H CA 0.392 56.393 56.048 -0.079 0.000 1.466 34 H CB 0.046 29.728 29.762 -0.134 0.000 1.482 34 H HN 0.038 nan 8.280 nan 0.000 0.561 35 I N 4.329 124.616 120.570 -0.472 0.000 2.841 35 I HA 0.191 4.361 4.170 -0.000 0.000 0.298 35 I C -1.272 174.600 176.117 -0.409 0.000 1.304 35 I CA -0.609 60.490 61.300 -0.336 0.000 1.019 35 I CB 2.367 40.105 38.000 -0.436 0.000 1.282 35 I HN 0.624 nan 8.210 nan 0.000 0.432 36 E N 6.785 126.827 120.200 -0.263 0.000 2.187 36 E HA 0.613 4.963 4.350 -0.000 0.000 0.268 36 E C -1.336 175.178 176.600 -0.143 0.000 0.896 36 E CA -0.609 55.680 56.400 -0.185 0.000 0.766 36 E CB 2.799 32.428 29.700 -0.118 0.000 1.142 36 E HN 0.361 nan 8.360 nan 0.000 0.408 37 I N 2.419 122.916 120.570 -0.121 0.000 2.499 37 I HA 0.230 4.400 4.170 -0.000 0.000 0.288 37 I C -0.633 175.437 176.117 -0.078 0.000 1.048 37 I CA -0.538 60.701 61.300 -0.101 0.000 1.062 37 I CB 1.921 39.862 38.000 -0.098 0.000 1.238 37 I HN 0.342 nan 8.210 nan 0.000 0.426 38 Q N 6.398 126.156 119.800 -0.071 0.000 2.356 38 Q HA 0.655 4.995 4.340 -0.000 0.000 0.270 38 Q C -1.222 174.741 176.000 -0.060 0.000 1.058 38 Q CA -0.785 54.981 55.803 -0.060 0.000 0.802 38 Q CB 3.321 32.027 28.738 -0.052 0.000 1.303 38 Q HN 0.528 nan 8.270 nan 0.000 0.444 39 M N 3.177 122.744 119.600 -0.055 0.000 2.436 39 M HA 0.552 5.032 4.480 -0.000 0.000 0.331 39 M C -1.045 175.243 176.300 -0.019 0.000 1.135 39 M CA -0.697 54.575 55.300 -0.047 0.000 0.987 39 M CB 1.292 33.850 32.600 -0.070 0.000 1.687 39 M HN 0.389 nan 8.290 nan 0.000 0.445 40 L N 2.161 123.385 121.223 0.002 0.000 2.381 40 L HA 0.611 4.951 4.340 -0.000 0.000 0.268 40 L C -0.483 176.379 176.870 -0.014 0.000 0.997 40 L CA -0.674 54.166 54.840 -0.002 0.000 0.818 40 L CB 2.103 44.154 42.059 -0.013 0.000 1.310 40 L HN 0.620 nan 8.230 nan 0.000 0.416 41 K N 2.674 123.030 120.400 -0.073 0.000 2.394 41 K HA 0.317 4.637 4.320 -0.000 0.000 0.260 41 K C -0.410 176.084 176.600 -0.177 0.000 0.967 41 K CA -0.486 55.641 56.287 -0.267 0.000 0.855 41 K CB 0.692 33.094 32.500 -0.163 0.000 1.101 41 K HN 0.665 nan 8.250 nan 0.000 0.433 42 N N 3.137 121.720 118.700 -0.196 0.000 2.710 42 N HA -0.223 4.516 4.740 -0.000 0.000 0.249 42 N C 0.499 175.991 175.510 -0.030 0.000 1.059 42 N CA 1.564 54.564 53.050 -0.083 0.000 0.720 42 N CB -1.197 37.245 38.487 -0.076 0.000 0.983 42 N HN 1.108 nan 8.380 nan 0.000 0.544 43 G N -1.458 107.335 108.800 -0.012 0.000 2.179 43 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 43 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 43 G C 0.054 174.951 174.900 -0.004 0.000 0.977 43 G CA 0.750 45.856 45.100 0.009 0.000 0.641 43 G HN 0.522 nan 8.290 nan 0.000 0.533 44 K N 0.616 121.007 120.400 -0.016 0.000 2.185 44 K HA 0.415 4.735 4.320 -0.000 0.000 0.269 44 K C 0.467 177.059 176.600 -0.013 0.000 0.987 44 K CA -0.722 55.557 56.287 -0.013 0.000 0.865 44 K CB 0.908 33.400 32.500 -0.013 0.000 1.090 44 K HN 0.092 nan 8.250 nan 0.000 0.450 45 K N 4.526 124.920 120.400 -0.011 0.000 2.419 45 K HA 0.035 4.355 4.320 -0.000 0.000 0.282 45 K C -0.344 176.251 176.600 -0.008 0.000 1.056 45 K CA 0.022 56.301 56.287 -0.014 0.000 1.035 45 K CB 0.170 32.660 32.500 -0.017 0.000 0.921 45 K HN 0.535 nan 8.250 nan 0.000 0.472 46 I N 8.688 129.256 120.570 -0.003 0.000 2.587 46 I HA -0.031 4.139 4.170 -0.000 0.000 0.284 46 I C -0.855 175.256 176.117 -0.011 0.000 1.134 46 I CA -1.344 59.959 61.300 0.007 0.000 1.410 46 I CB 0.862 38.874 38.000 0.021 0.000 1.392 46 I HN 0.627 nan 8.210 nan 0.000 0.545 47 P HA -0.126 nan 4.420 nan 0.000 0.216 47 P C 0.162 177.446 177.300 -0.027 0.000 1.153 47 P CA 1.325 64.416 63.100 -0.015 0.000 0.848 47 P CB 0.275 31.971 31.700 -0.007 0.000 0.787 48 K N 0.210 120.591 120.400 -0.032 0.000 2.367 48 K HA 0.474 4.794 4.320 -0.000 0.000 0.263 48 K C -1.286 175.264 176.600 -0.083 0.000 1.000 48 K CA -0.484 55.773 56.287 -0.050 0.000 0.891 48 K CB 1.778 34.253 32.500 -0.041 0.000 1.117 48 K HN -0.223 nan 8.250 nan 0.000 0.443 49 V N 4.223 124.076 119.914 -0.103 0.000 2.483 49 V HA 0.175 4.295 4.120 -0.000 0.000 0.297 49 V C -0.452 175.533 176.094 -0.182 0.000 1.027 49 V CA -0.993 61.217 62.300 -0.149 0.000 0.855 49 V CB 1.703 33.459 31.823 -0.110 0.000 0.995 49 V HN 0.674 nan 8.190 nan 0.000 0.424 50 E N 4.476 124.480 120.200 -0.327 0.000 2.316 50 E HA 0.350 4.700 4.350 -0.000 0.000 0.275 50 E C -0.654 175.846 176.600 -0.166 0.000 1.029 50 E CA -0.477 55.736 56.400 -0.312 0.000 0.871 50 E CB 1.615 30.944 29.700 -0.619 0.000 1.022 50 E HN 0.438 nan 8.360 nan 0.000 0.418 51 M N 2.452 122.019 119.600 -0.056 0.000 2.085 51 M HA 0.099 4.579 4.480 -0.000 0.000 0.309 51 M C -0.358 175.970 176.300 0.046 0.000 0.947 51 M CA -0.504 54.799 55.300 0.004 0.000 0.918 51 M CB 1.299 33.890 32.600 -0.015 0.000 1.504 51 M HN 0.461 nan 8.290 nan 0.000 0.420 52 S N 2.600 118.356 115.700 0.093 0.000 2.576 52 S HA 0.229 4.699 4.470 -0.000 0.000 0.272 52 S C -0.029 174.606 174.600 0.059 0.000 1.352 52 S CA -0.499 57.756 58.200 0.091 0.000 1.021 52 S CB 0.367 63.643 63.200 0.127 0.000 0.887 52 S HN 0.678 nan 8.310 nan 0.000 0.542 53 D N 0.838 121.263 120.400 0.040 0.000 2.377 53 D HA 0.070 4.710 4.640 -0.000 0.000 0.245 53 D C 0.375 176.682 176.300 0.012 0.000 1.196 53 D CA -0.207 53.809 54.000 0.026 0.000 0.962 53 D CB 0.352 41.166 40.800 0.023 0.000 1.127 53 D HN 0.693 nan 8.370 nan 0.000 0.471 54 M N 1.151 120.770 119.600 0.031 0.000 2.327 54 M HA -0.015 4.465 4.480 -0.000 0.000 0.353 54 M C -0.804 175.511 176.300 0.025 0.000 1.539 54 M CA 0.789 56.126 55.300 0.061 0.000 1.039 54 M CB -0.117 32.542 32.600 0.099 0.000 1.967 54 M HN 0.153 nan 8.290 nan 0.000 0.459 55 S N 5.192 120.819 115.700 -0.122 0.000 2.632 55 S HA 0.859 5.329 4.470 -0.000 0.000 0.289 55 S C -1.051 173.400 174.600 -0.248 0.000 1.115 55 S CA -0.728 57.290 58.200 -0.303 0.000 0.889 55 S CB 1.794 64.563 63.200 -0.718 0.000 1.116 55 S HN 0.683 nan 8.310 nan 0.000 0.486 56 F N -0.925 118.861 119.950 -0.274 0.000 2.613 56 F HA 0.882 5.409 4.527 -0.000 0.000 0.314 56 F C -0.306 175.499 175.800 0.007 0.000 1.075 56 F CA -0.850 56.976 58.000 -0.289 0.000 0.945 56 F CB 0.752 39.276 39.000 -0.792 0.000 1.310 56 F HN 0.433 nan 8.300 nan 0.000 0.467 57 S N 0.447 116.272 115.700 0.209 0.000 2.707 57 S HA 0.268 4.738 4.470 -0.000 0.000 0.276 57 S C 0.831 175.401 174.600 -0.051 0.000 1.179 57 S CA -0.588 57.642 58.200 0.049 0.000 0.992 57 S CB 1.353 64.552 63.200 -0.002 0.000 1.030 57 S HN 0.840 nan 8.310 nan 0.000 0.554 58 K N 0.489 120.786 120.400 -0.171 0.000 2.504 58 K HA -0.071 4.249 4.320 -0.000 0.000 0.195 58 K C 0.277 176.605 176.600 -0.453 0.000 1.036 58 K CA 1.352 57.449 56.287 -0.317 0.000 0.984 58 K CB -0.308 32.044 32.500 -0.245 0.000 0.788 58 K HN 0.575 nan 8.250 nan 0.000 0.488 59 D N -0.885 119.347 120.400 -0.281 0.000 2.328 59 D HA -0.096 4.544 4.640 -0.000 0.000 0.221 59 D C -0.141 176.095 176.300 -0.107 0.000 1.072 59 D CA -0.215 53.646 54.000 -0.231 0.000 0.850 59 D CB -0.430 40.323 40.800 -0.079 0.000 0.922 59 D HN 0.544 nan 8.370 nan 0.000 0.516 60 W N -0.182 121.107 121.300 -0.018 0.000 1.128 60 W HA -0.280 4.380 4.660 -0.000 0.000 0.234 60 W C 0.472 176.784 176.519 -0.344 0.000 0.970 60 W CA 0.446 57.675 57.345 -0.194 0.000 0.378 60 W CB -2.102 27.220 29.460 -0.231 0.000 1.973 60 W HN 0.192 nan 8.180 nan 0.000 1.173 61 S N 0.940 116.635 115.700 -0.009 0.000 2.584 61 S HA 0.647 5.117 4.470 -0.000 0.000 0.273 61 S C -0.351 174.135 174.600 -0.189 0.000 1.311 61 S CA -0.556 57.612 58.200 -0.052 0.000 1.034 61 S CB 0.894 64.110 63.200 0.027 0.000 0.939 61 S HN 0.072 nan 8.310 nan 0.000 0.513 62 F N 1.779 121.582 119.950 -0.246 0.000 2.377 62 F HA 0.586 5.113 4.527 -0.000 0.000 0.328 62 F C 0.170 175.556 175.800 -0.689 0.000 1.094 62 F CA -0.596 57.114 58.000 -0.482 0.000 1.093 62 F CB 1.059 39.604 39.000 -0.759 0.000 1.214 62 F HN 0.773 nan 8.300 nan 0.000 0.518 63 Y N 0.623 120.795 120.300 -0.214 0.000 2.588 63 Y HA 0.853 5.403 4.550 -0.000 0.000 0.343 63 Y C -1.683 174.335 175.900 0.197 0.000 1.065 63 Y CA -2.003 56.082 58.100 -0.025 0.000 1.038 63 Y CB 1.484 39.919 38.460 -0.043 0.000 1.297 63 Y HN 0.571 nan 8.280 nan 0.000 0.467 64 I N 2.270 123.081 120.570 0.402 0.000 2.787 64 I HA 0.480 4.650 4.170 -0.000 0.000 0.294 64 I C -2.221 174.112 176.117 0.361 0.000 1.365 64 I CA -0.902 60.581 61.300 0.306 0.000 1.029 64 I CB 2.244 40.417 38.000 0.289 0.000 1.313 64 I HN 0.797 nan 8.210 nan 0.000 0.431 65 L N 7.333 128.754 121.223 0.331 0.000 2.319 65 L HA 0.872 5.212 4.340 -0.000 0.000 0.281 65 L C -0.511 176.476 176.870 0.196 0.000 1.005 65 L CA -0.046 54.987 54.840 0.321 0.000 0.828 65 L CB 1.232 43.474 42.059 0.305 0.000 1.227 65 L HN 0.640 nan 8.230 nan 0.000 0.415 66 A N 4.942 127.841 122.820 0.131 0.000 2.310 66 A HA 0.715 5.035 4.320 -0.000 0.000 0.299 66 A C -0.773 176.848 177.584 0.062 0.000 1.147 66 A CA -0.299 51.770 52.037 0.054 0.000 0.818 66 A CB 0.271 19.266 19.000 -0.009 0.000 1.096 66 A HN 0.925 nan 8.150 nan 0.000 0.495 67 H N -0.280 118.736 119.070 -0.090 0.000 3.016 67 H HA 0.824 5.380 4.556 -0.000 0.000 0.362 67 H C -1.591 173.660 175.328 -0.128 0.000 1.233 67 H CA -0.176 55.783 56.048 -0.148 0.000 1.124 67 H CB 1.643 31.319 29.762 -0.143 0.000 1.850 67 H HN 0.681 nan 8.280 nan 0.000 0.549 68 T N 0.357 114.830 114.554 -0.136 0.000 2.889 68 T HA 0.206 4.556 4.350 -0.000 0.000 0.315 68 T C -1.177 173.508 174.700 -0.026 0.000 1.291 68 T CA -0.691 61.325 62.100 -0.140 0.000 1.028 68 T CB 1.682 70.469 68.868 -0.134 0.000 1.235 68 T HN 0.676 nan 8.240 nan 0.000 0.491 69 E N 1.959 122.177 120.200 0.030 0.000 2.413 69 E HA 0.449 4.799 4.350 -0.000 0.000 0.263 69 E C -0.675 176.037 176.600 0.187 0.000 1.015 69 E CA 0.164 56.627 56.400 0.105 0.000 0.916 69 E CB 0.410 30.152 29.700 0.070 0.000 0.947 69 E HN 0.445 nan 8.360 nan 0.000 0.440 70 F N -1.379 118.492 119.950 -0.132 0.000 2.719 70 F HA 0.371 4.898 4.527 -0.000 0.000 0.309 70 F C -1.410 174.301 175.800 -0.150 0.000 1.138 70 F CA -1.211 56.690 58.000 -0.165 0.000 0.943 70 F CB 1.147 39.907 39.000 -0.401 0.000 1.304 70 F HN 0.068 nan 8.300 nan 0.000 0.445 71 T N 4.596 118.906 114.554 -0.408 0.000 2.864 71 T HA 0.476 4.826 4.350 -0.000 0.000 0.310 71 T C -2.810 171.613 174.700 -0.460 0.000 1.040 71 T CA -1.145 60.660 62.100 -0.492 0.000 0.977 71 T CB 1.217 69.984 68.868 -0.168 0.000 0.976 71 T HN 0.468 nan 8.240 nan 0.000 0.459 72 P HA 0.248 nan 4.420 nan 0.000 0.269 72 P C -0.111 177.230 177.300 0.068 0.000 1.209 72 P CA -0.131 62.873 63.100 -0.159 0.000 0.776 72 P CB 0.693 32.379 31.700 -0.023 0.000 0.876 73 T N -2.230 112.461 114.554 0.229 0.000 2.742 73 T HA 0.316 4.666 4.350 -0.000 0.000 0.282 73 T C 0.929 175.738 174.700 0.181 0.000 1.025 73 T CA -0.512 61.683 62.100 0.159 0.000 1.020 73 T CB 1.325 70.269 68.868 0.127 0.000 1.317 73 T HN 0.262 nan 8.240 nan 0.000 0.538 74 E N -0.471 119.798 120.200 0.115 0.000 2.216 74 E HA 0.043 4.393 4.350 -0.000 0.000 0.192 74 E C 1.706 178.362 176.600 0.093 0.000 0.988 74 E CA 0.948 57.402 56.400 0.090 0.000 0.834 74 E CB -0.045 29.687 29.700 0.053 0.000 0.772 74 E HN 0.678 nan 8.360 nan 0.000 0.479 75 T N 0.044 114.658 114.554 0.100 0.000 3.042 75 T HA 0.025 4.375 4.350 -0.000 0.000 0.245 75 T C -0.250 174.502 174.700 0.087 0.000 1.029 75 T CA -0.074 62.071 62.100 0.075 0.000 1.120 75 T CB 0.158 69.058 68.868 0.053 0.000 0.917 75 T HN 0.036 nan 8.240 nan 0.000 0.467 76 D N 2.992 123.470 120.400 0.130 0.000 2.425 76 D HA 0.158 4.798 4.640 -0.000 0.000 0.247 76 D C 0.336 176.704 176.300 0.115 0.000 1.147 76 D CA 0.423 54.466 54.000 0.071 0.000 0.879 76 D CB 1.210 42.058 40.800 0.080 0.000 1.179 76 D HN 0.276 nan 8.370 nan 0.000 0.456 77 T N 0.978 115.522 114.554 -0.017 0.000 2.795 77 T HA 0.463 4.812 4.350 -0.000 0.000 0.282 77 T C -0.766 173.900 174.700 -0.057 0.000 0.980 77 T CA -0.571 61.593 62.100 0.107 0.000 1.012 77 T CB 0.367 69.303 68.868 0.114 0.000 0.936 77 T HN 0.152 nan 8.240 nan 0.000 0.457 78 Y N 1.834 122.343 120.300 0.348 0.000 2.446 78 Y HA 0.737 5.287 4.550 -0.000 0.000 0.338 78 Y C 0.499 176.539 175.900 0.232 0.000 1.055 78 Y CA -0.717 57.516 58.100 0.221 0.000 1.101 78 Y CB 2.233 40.745 38.460 0.086 0.000 1.221 78 Y HN 1.115 nan 8.280 nan 0.000 0.460 79 A N 0.863 123.809 122.820 0.210 0.000 2.594 79 A HA 0.753 5.073 4.320 -0.000 0.000 0.291 79 A C -1.784 175.781 177.584 -0.032 0.000 1.105 79 A CA -0.730 51.327 52.037 0.033 0.000 0.694 79 A CB 1.328 20.240 19.000 -0.147 0.000 1.291 79 A HN 0.825 nan 8.150 nan 0.000 0.410 80 c N 0.519 119.063 118.600 -0.093 0.000 2.547 80 c HA 0.868 5.438 4.570 -0.000 0.000 0.313 80 c C -0.393 173.629 174.090 -0.113 0.000 1.191 80 c CA -0.449 55.830 56.329 -0.083 0.000 1.474 80 c CB 0.900 43.376 42.510 -0.057 0.000 2.081 80 c HN 0.925 nan 8.230 nan 0.000 0.476 81 R N 4.456 124.898 120.500 -0.095 0.000 2.476 81 R HA 0.762 5.102 4.340 -0.000 0.000 0.305 81 R C -1.891 174.361 176.300 -0.081 0.000 0.965 81 R CA -0.330 55.714 56.100 -0.093 0.000 0.867 81 R CB 1.630 31.881 30.300 -0.081 0.000 1.176 81 R HN 0.636 nan 8.270 nan 0.000 0.447 82 V N 4.622 124.488 119.914 -0.080 0.000 2.487 82 V HA 0.384 4.504 4.120 -0.000 0.000 0.298 82 V C -0.499 175.558 176.094 -0.062 0.000 1.028 82 V CA -0.813 61.433 62.300 -0.091 0.000 0.860 82 V CB 1.760 33.514 31.823 -0.116 0.000 0.991 82 V HN 0.663 nan 8.190 nan 0.000 0.427 83 K N 4.326 124.691 120.400 -0.058 0.000 2.274 83 K HA 0.572 4.892 4.320 -0.000 0.000 0.262 83 K C -1.111 175.500 176.600 0.019 0.000 0.961 83 K CA -0.537 55.739 56.287 -0.019 0.000 0.833 83 K CB 0.951 33.437 32.500 -0.023 0.000 1.102 83 K HN 0.931 nan 8.250 nan 0.000 0.436 84 H N 2.752 121.778 119.070 -0.074 0.000 3.046 84 H HA 0.117 4.673 4.556 -0.000 0.000 0.361 84 H C -0.471 174.852 175.328 -0.008 0.000 1.235 84 H CA -0.464 55.547 56.048 -0.062 0.000 1.146 84 H CB 2.131 31.817 29.762 -0.128 0.000 1.859 84 H HN 0.732 nan 8.280 nan 0.000 0.548 85 D N 1.480 121.612 120.400 -0.448 0.000 2.309 85 D HA -0.134 4.506 4.640 -0.000 0.000 0.212 85 D C 1.837 178.124 176.300 -0.022 0.000 0.968 85 D CA 1.507 55.381 54.000 -0.209 0.000 0.882 85 D CB 0.099 40.749 40.800 -0.250 0.000 0.918 85 D HN 0.551 nan 8.370 nan 0.000 0.503 86 S N -0.685 115.128 115.700 0.188 0.000 2.447 86 S HA -0.076 4.394 4.470 -0.000 0.000 0.233 86 S C 0.990 175.671 174.600 0.135 0.000 1.006 86 S CA 0.410 58.748 58.200 0.229 0.000 0.957 86 S CB -0.067 63.335 63.200 0.337 0.000 0.773 86 S HN 0.130 nan 8.310 nan 0.000 0.507 87 M N 0.287 119.955 119.600 0.114 0.000 2.456 87 M HA 0.626 5.106 4.480 -0.000 0.000 0.324 87 M C 0.980 177.303 176.300 0.038 0.000 1.124 87 M CA -0.341 54.999 55.300 0.067 0.000 0.959 87 M CB 2.065 34.702 32.600 0.061 0.000 1.692 87 M HN 0.066 nan 8.290 nan 0.000 0.444 88 A N 1.320 124.157 122.820 0.028 0.000 1.929 88 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 88 A C 0.624 178.215 177.584 0.011 0.000 1.176 88 A CA 1.289 53.336 52.037 0.015 0.000 0.628 88 A CB 0.096 19.105 19.000 0.014 0.000 0.816 88 A HN 0.753 nan 8.150 nan 0.000 0.444 89 E N -0.625 119.583 120.200 0.014 0.000 2.312 89 E HA 0.445 4.795 4.350 -0.000 0.000 0.267 89 E C -2.879 173.725 176.600 0.007 0.000 0.894 89 E CA -2.387 54.018 56.400 0.008 0.000 0.773 89 E CB 0.977 30.682 29.700 0.009 0.000 1.241 89 E HN 0.001 nan 8.360 nan 0.000 0.432 90 P HA 0.028 nan 4.420 nan 0.000 0.266 90 P C -0.552 176.738 177.300 -0.017 0.000 1.195 90 P CA 0.157 63.250 63.100 -0.012 0.000 0.768 90 P CB 0.486 32.173 31.700 -0.021 0.000 0.838 91 K N 1.171 121.554 120.400 -0.028 0.000 2.182 91 K HA 0.528 4.848 4.320 -0.000 0.000 0.262 91 K C -0.984 175.574 176.600 -0.069 0.000 0.957 91 K CA -0.355 55.912 56.287 -0.033 0.000 0.842 91 K CB 0.863 33.351 32.500 -0.021 0.000 1.099 91 K HN 0.274 nan 8.250 nan 0.000 0.438 92 T N 3.260 117.755 114.554 -0.098 0.000 2.809 92 T HA 0.332 4.682 4.350 -0.000 0.000 0.284 92 T C -1.539 173.001 174.700 -0.266 0.000 0.992 92 T CA -0.706 61.268 62.100 -0.211 0.000 0.957 92 T CB 1.262 69.974 68.868 -0.260 0.000 0.942 92 T HN 0.467 nan 8.240 nan 0.000 0.439 93 V N 4.908 124.670 119.914 -0.253 0.000 2.604 93 V HA 0.690 4.810 4.120 -0.000 0.000 0.305 93 V C -1.696 174.272 176.094 -0.210 0.000 1.043 93 V CA -0.763 61.435 62.300 -0.169 0.000 0.888 93 V CB 1.105 32.930 31.823 0.003 0.000 0.995 93 V HN 0.805 nan 8.190 nan 0.000 0.429 94 Y N 4.455 124.824 120.300 0.115 0.000 2.310 94 Y HA 0.426 4.976 4.550 -0.000 0.000 0.326 94 Y C -0.033 176.005 175.900 0.230 0.000 1.151 94 Y CA -0.071 58.126 58.100 0.161 0.000 1.195 94 Y CB 1.045 39.575 38.460 0.116 0.000 1.210 94 Y HN 0.867 nan 8.280 nan 0.000 0.483 95 W N 4.681 126.127 121.300 0.244 0.000 2.253 95 W HA 0.213 4.873 4.660 -0.000 0.000 0.322 95 W C -0.734 175.902 176.519 0.196 0.000 1.342 95 W CA -0.533 56.923 57.345 0.185 0.000 1.218 95 W CB 0.461 30.018 29.460 0.162 0.000 1.205 95 W HN 0.421 nan 8.180 nan 0.000 0.551 96 D N 5.586 125.794 120.400 -0.320 0.000 2.408 96 D HA 0.147 4.787 4.640 -0.000 0.000 0.243 96 D C 1.374 177.187 176.300 -0.812 0.000 1.075 96 D CA -0.544 53.179 54.000 -0.460 0.000 0.832 96 D CB 1.277 41.994 40.800 -0.138 0.000 1.162 96 D HN 0.666 nan 8.370 nan 0.000 0.515 97 R N 2.790 122.696 120.500 -0.990 0.000 2.152 97 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 97 R C 0.149 176.330 176.300 -0.198 0.000 1.117 97 R CA 0.878 56.550 56.100 -0.714 0.000 0.981 97 R CB -0.012 29.971 30.300 -0.528 0.000 0.870 97 R HN 0.274 nan 8.270 nan 0.000 0.451 98 D N 1.598 121.898 120.400 -0.166 0.000 1.992 98 D HA -0.033 4.607 4.640 -0.000 0.000 0.280 98 D C 1.271 177.564 176.300 -0.012 0.000 1.060 98 D CA 0.533 54.500 54.000 -0.056 0.000 0.877 98 D CB -0.751 40.017 40.800 -0.054 0.000 1.010 98 D HN -0.092 nan 8.370 nan 0.000 0.385 99 M N 0.000 119.594 119.600 -0.011 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.316 55.300 0.027 0.000 0.988 99 M CB 0.000 32.616 32.600 0.027 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411