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 1s7x_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 0.000 176.223 176.117 0.177 0.000 1.063 1 I CA 0.000 61.360 61.300 0.100 0.000 1.566 1 I CB 0.000 38.029 38.000 0.048 0.000 1.214 2 Q N 4.579 124.485 119.800 0.177 0.000 2.337 2 Q HA 0.273 4.613 4.340 -0.000 0.000 0.270 2 Q C -1.123 175.008 176.000 0.217 0.000 1.002 2 Q CA 0.106 56.055 55.803 0.245 0.000 0.888 2 Q CB 0.518 29.377 28.738 0.202 0.000 1.222 2 Q HN 0.323 nan 8.270 nan 0.000 0.400 3 K N 1.484 122.054 120.400 0.283 0.000 2.274 3 K HA 0.277 4.597 4.320 -0.000 0.000 0.262 3 K C -0.284 176.423 176.600 0.180 0.000 0.961 3 K CA -0.472 55.937 56.287 0.202 0.000 0.833 3 K CB 1.846 34.466 32.500 0.201 0.000 1.102 3 K HN 0.601 nan 8.250 nan 0.000 0.436 4 T N 3.784 118.408 114.554 0.117 0.000 2.832 4 T HA 0.254 4.604 4.350 -0.000 0.000 0.296 4 T C -2.282 172.436 174.700 0.030 0.000 0.968 4 T CA -1.695 60.446 62.100 0.069 0.000 1.107 4 T CB 0.520 69.428 68.868 0.067 0.000 0.916 4 T HN 0.267 nan 8.240 nan 0.000 0.517 5 P HA 0.166 nan 4.420 nan 0.000 0.271 5 P C -0.750 176.549 177.300 -0.002 0.000 1.216 5 P CA -0.299 62.788 63.100 -0.020 0.000 0.776 5 P CB 0.569 32.132 31.700 -0.229 0.000 0.881 6 Q N 2.326 122.140 119.800 0.023 0.000 2.230 6 Q HA 0.545 4.885 4.340 -0.000 0.000 0.253 6 Q C -0.087 175.912 176.000 -0.001 0.000 0.919 6 Q CA -0.473 55.334 55.803 0.008 0.000 0.908 6 Q CB 1.752 30.490 28.738 0.001 0.000 1.245 6 Q HN 0.484 nan 8.270 nan 0.000 0.437 7 I N 1.812 122.394 120.570 0.021 0.000 2.499 7 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 7 I C -0.315 175.866 176.117 0.108 0.000 1.048 7 I CA -0.513 60.816 61.300 0.047 0.000 1.062 7 I CB 1.898 39.910 38.000 0.020 0.000 1.238 7 I HN 0.285 nan 8.210 nan 0.000 0.426 8 Q N 4.861 124.783 119.800 0.203 0.000 2.337 8 Q HA 0.671 5.011 4.340 -0.000 0.000 0.266 8 Q C -1.321 174.909 176.000 0.383 0.000 1.023 8 Q CA -0.881 55.103 55.803 0.301 0.000 0.829 8 Q CB 3.567 32.508 28.738 0.337 0.000 1.306 8 Q HN 0.394 nan 8.270 nan 0.000 0.449 9 V N 3.653 123.779 119.914 0.354 0.000 2.448 9 V HA 0.597 4.717 4.120 -0.000 0.000 0.295 9 V C -1.151 175.204 176.094 0.435 0.000 1.025 9 V CA -0.674 61.776 62.300 0.250 0.000 0.859 9 V CB 0.477 32.416 31.823 0.193 0.000 0.988 9 V HN 0.743 nan 8.190 nan 0.000 0.431 10 Y N 1.645 122.002 120.300 0.095 0.000 2.641 10 Y HA 0.740 5.290 4.550 -0.000 0.000 0.333 10 Y C -0.308 175.557 175.900 -0.058 0.000 1.174 10 Y CA -1.285 56.917 58.100 0.171 0.000 1.057 10 Y CB 0.891 39.442 38.460 0.152 0.000 1.322 10 Y HN 0.553 nan 8.280 nan 0.000 0.457 11 S N 1.295 117.072 115.700 0.129 0.000 2.616 11 S HA 0.432 4.902 4.470 -0.000 0.000 0.277 11 S C 0.792 175.436 174.600 0.073 0.000 1.234 11 S CA -0.497 57.697 58.200 -0.009 0.000 1.028 11 S CB 2.114 65.430 63.200 0.193 0.000 0.988 11 S HN 1.025 nan 8.310 nan 0.000 0.522 12 R N 0.576 121.029 120.500 -0.079 0.000 2.073 12 R HA -0.014 4.326 4.340 -0.000 0.000 0.229 12 R C 0.125 176.259 176.300 -0.277 0.000 1.120 12 R CA 1.006 56.974 56.100 -0.219 0.000 0.967 12 R CB -0.132 29.911 30.300 -0.428 0.000 0.862 12 R HN 0.772 nan 8.270 nan 0.000 0.436 13 H N -0.286 118.831 119.070 0.079 0.000 2.651 13 H HA 0.334 4.890 4.556 -0.000 0.000 0.353 13 H C -2.321 173.072 175.328 0.108 0.000 1.178 13 H CA -2.871 53.219 56.048 0.070 0.000 1.224 13 H CB 1.092 30.875 29.762 0.036 0.000 1.702 13 H HN 0.001 nan 8.280 nan 0.000 0.550 14 P HA 0.002 nan 4.420 nan 0.000 0.260 14 P C -2.278 175.134 177.300 0.186 0.000 1.185 14 P CA -0.629 62.578 63.100 0.178 0.000 0.763 14 P CB -0.199 31.575 31.700 0.122 0.000 0.776 15 P HA 0.205 nan 4.420 nan 0.000 0.275 15 P C -0.595 176.803 177.300 0.163 0.000 1.227 15 P CA 0.163 63.423 63.100 0.267 0.000 0.781 15 P CB 1.196 33.205 31.700 0.515 0.000 0.906 16 E N 1.727 121.991 120.200 0.106 0.000 2.307 16 E HA 0.170 4.520 4.350 -0.000 0.000 0.280 16 E C -0.761 175.861 176.600 0.038 0.000 0.900 16 E CA -0.743 55.694 56.400 0.062 0.000 0.790 16 E CB 1.086 30.805 29.700 0.031 0.000 1.261 16 E HN 0.359 nan 8.360 nan 0.000 0.405 17 N N 1.426 120.158 118.700 0.053 0.000 2.357 17 N HA 0.046 4.786 4.740 -0.000 0.000 0.257 17 N C 0.941 176.456 175.510 0.008 0.000 1.250 17 N CA 1.688 54.764 53.050 0.045 0.000 0.862 17 N CB 1.032 39.553 38.487 0.056 0.000 1.066 17 N HN 0.917 nan 8.380 nan 0.000 0.468 18 G N 1.433 110.225 108.800 -0.014 0.000 2.213 18 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.236 18 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.236 18 G C 0.108 174.974 174.900 -0.056 0.000 0.991 18 G CA -0.150 44.934 45.100 -0.026 0.000 0.629 18 G HN 0.531 nan 8.290 nan 0.000 0.517 19 K N 1.657 122.008 120.400 -0.082 0.000 2.240 19 K HA 0.453 4.773 4.320 -0.000 0.000 0.271 19 K C -2.527 173.976 176.600 -0.161 0.000 1.018 19 K CA -1.997 54.233 56.287 -0.095 0.000 0.874 19 K CB 1.553 34.011 32.500 -0.070 0.000 1.098 19 K HN -0.025 nan 8.250 nan 0.000 0.458 20 P HA -0.087 nan 4.420 nan 0.000 0.260 20 P C -0.733 176.495 177.300 -0.120 0.000 1.172 20 P CA 0.494 63.511 63.100 -0.138 0.000 0.760 20 P CB 0.429 32.088 31.700 -0.069 0.000 0.773 21 N N 2.637 121.234 118.700 -0.170 0.000 3.204 21 N HA 0.485 5.225 4.740 -0.000 0.000 0.285 21 N C -1.649 173.930 175.510 0.116 0.000 1.536 21 N CA -0.508 52.524 53.050 -0.030 0.000 0.832 21 N CB 1.400 39.779 38.487 -0.180 0.000 1.645 21 N HN -0.008 nan 8.380 nan 0.000 0.586 22 I N 2.107 122.788 120.570 0.185 0.000 2.436 22 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 22 I C -0.587 175.522 176.117 -0.014 0.000 1.010 22 I CA -0.661 60.716 61.300 0.129 0.000 1.098 22 I CB 1.337 39.335 38.000 -0.002 0.000 1.266 22 I HN 0.410 nan 8.210 nan 0.000 0.434 23 L N 7.677 128.722 121.223 -0.297 0.000 2.275 23 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 23 L C -0.300 176.263 176.870 -0.512 0.000 1.046 23 L CA 0.091 54.439 54.840 -0.820 0.000 0.805 23 L CB 0.525 41.684 42.059 -1.500 0.000 1.193 23 L HN 0.433 nan 8.230 nan 0.000 0.426 24 N N 3.351 121.678 118.700 -0.621 0.000 2.417 24 N HA 0.414 5.154 4.740 -0.000 0.000 0.300 24 N C -1.328 173.898 175.510 -0.473 0.000 1.102 24 N CA -0.310 52.390 53.050 -0.583 0.000 0.886 24 N CB 1.833 39.701 38.487 -1.033 0.000 1.203 24 N HN 0.632 nan 8.380 nan 0.000 0.496 25 c N 3.746 122.227 118.600 -0.199 0.000 2.407 25 c HA 0.398 4.968 4.570 -0.000 0.000 0.328 25 c C -1.139 173.040 174.090 0.148 0.000 1.137 25 c CA -0.749 55.561 56.329 -0.032 0.000 1.390 25 c CB -1.285 41.203 42.510 -0.038 0.000 1.989 25 c HN 0.636 nan 8.230 nan 0.000 0.432 26 Y N 5.654 126.020 120.300 0.111 0.000 2.335 26 Y HA 0.659 5.209 4.550 -0.000 0.000 0.339 26 Y C -0.538 175.469 175.900 0.179 0.000 0.987 26 Y CA -0.634 57.584 58.100 0.196 0.000 1.140 26 Y CB 1.312 39.968 38.460 0.326 0.000 1.173 26 Y HN 0.520 nan 8.280 nan 0.000 0.486 27 V N 6.713 126.671 119.914 0.072 0.000 2.376 27 V HA 0.485 4.605 4.120 -0.000 0.000 0.287 27 V C -0.054 176.109 176.094 0.116 0.000 1.015 27 V CA -0.474 61.849 62.300 0.039 0.000 0.834 27 V CB 1.168 33.008 31.823 0.027 0.000 1.001 27 V HN 0.878 nan 8.190 nan 0.000 0.428 28 T N 1.082 115.634 114.554 -0.002 0.000 2.910 28 T HA 0.638 4.988 4.350 -0.000 0.000 0.287 28 T C -0.004 174.788 174.700 0.153 0.000 1.050 28 T CA -0.514 61.592 62.100 0.010 0.000 1.011 28 T CB 1.778 70.469 68.868 -0.294 0.000 1.195 28 T HN 0.340 nan 8.240 nan 0.000 0.540 29 Q N -0.885 118.946 119.800 0.052 0.000 2.503 29 Q HA -0.113 4.227 4.340 -0.000 0.000 0.267 29 Q C -0.575 175.511 176.000 0.144 0.000 1.030 29 Q CA 1.046 56.887 55.803 0.063 0.000 1.041 29 Q CB -2.542 26.224 28.738 0.047 0.000 1.406 29 Q HN 0.752 nan 8.270 nan 0.000 0.524 30 F N -1.878 118.125 119.950 0.088 0.000 2.507 30 F HA 0.837 5.364 4.527 -0.000 0.000 0.327 30 F C -0.077 175.901 175.800 0.296 0.000 1.068 30 F CA -1.218 56.801 58.000 0.031 0.000 0.965 30 F CB 1.643 40.471 39.000 -0.288 0.000 1.192 30 F HN 0.070 nan 8.300 nan 0.000 0.476 31 H N 1.564 120.888 119.070 0.425 0.000 3.129 31 H HA 0.429 4.985 4.556 -0.000 0.000 0.342 31 H C -3.128 172.487 175.328 0.477 0.000 1.092 31 H CA -1.643 54.668 56.048 0.438 0.000 1.310 31 H CB 2.764 32.707 29.762 0.301 0.000 1.932 31 H HN 0.509 nan 8.280 nan 0.000 0.507 32 P HA 0.158 nan 4.420 nan 0.000 0.277 32 P C -2.318 174.935 177.300 -0.078 0.000 1.271 32 P CA -1.467 61.299 63.100 -0.557 0.000 0.795 32 P CB 0.764 32.221 31.700 -0.406 0.000 1.101 33 P HA -0.083 nan 4.420 nan 0.000 0.233 33 P C 0.681 177.973 177.300 -0.013 0.000 1.167 33 P CA 1.053 63.845 63.100 -0.513 0.000 0.770 33 P CB -0.324 30.534 31.700 -1.403 0.000 0.837 34 H N 0.927 119.937 119.070 -0.101 0.000 2.886 34 H HA 0.320 4.876 4.556 -0.000 0.000 0.329 34 H C -0.555 174.767 175.328 -0.009 0.000 1.044 34 H CA 0.387 56.394 56.048 -0.069 0.000 1.456 34 H CB 0.181 29.869 29.762 -0.122 0.000 1.464 34 H HN 0.019 nan 8.280 nan 0.000 0.573 35 I N 4.054 124.257 120.570 -0.610 0.000 2.908 35 I HA 0.171 4.341 4.170 -0.000 0.000 0.300 35 I C -1.403 174.441 176.117 -0.455 0.000 1.385 35 I CA -0.582 60.452 61.300 -0.444 0.000 1.004 35 I CB 2.447 40.176 38.000 -0.452 0.000 1.309 35 I HN 0.639 nan 8.210 nan 0.000 0.449 36 E N 6.292 126.307 120.200 -0.308 0.000 2.187 36 E HA 0.637 4.987 4.350 -0.000 0.000 0.268 36 E C -1.377 175.131 176.600 -0.153 0.000 0.896 36 E CA -0.571 55.708 56.400 -0.202 0.000 0.766 36 E CB 2.718 32.334 29.700 -0.140 0.000 1.142 36 E HN 0.348 nan 8.360 nan 0.000 0.408 37 I N 2.770 123.268 120.570 -0.120 0.000 2.478 37 I HA 0.215 4.385 4.170 -0.000 0.000 0.287 37 I C -0.686 175.388 176.117 -0.072 0.000 1.042 37 I CA -0.577 60.664 61.300 -0.097 0.000 1.067 37 I CB 1.778 39.724 38.000 -0.089 0.000 1.233 37 I HN 0.347 nan 8.210 nan 0.000 0.431 38 Q N 6.557 126.318 119.800 -0.066 0.000 2.342 38 Q HA 0.672 5.012 4.340 -0.000 0.000 0.267 38 Q C -1.086 174.882 176.000 -0.054 0.000 1.038 38 Q CA -0.816 54.955 55.803 -0.055 0.000 0.832 38 Q CB 3.268 31.978 28.738 -0.048 0.000 1.323 38 Q HN 0.523 nan 8.270 nan 0.000 0.448 39 M N 3.087 122.659 119.600 -0.047 0.000 2.364 39 M HA 0.529 5.009 4.480 -0.000 0.000 0.334 39 M C -1.059 175.233 176.300 -0.014 0.000 1.107 39 M CA -0.632 54.645 55.300 -0.039 0.000 0.988 39 M CB 1.183 33.749 32.600 -0.057 0.000 1.673 39 M HN 0.420 nan 8.290 nan 0.000 0.441 40 L N 2.342 123.567 121.223 0.003 0.000 2.370 40 L HA 0.634 4.974 4.340 -0.000 0.000 0.266 40 L C -0.423 176.435 176.870 -0.020 0.000 1.002 40 L CA -0.694 54.145 54.840 -0.003 0.000 0.818 40 L CB 2.155 44.207 42.059 -0.012 0.000 1.325 40 L HN 0.600 nan 8.230 nan 0.000 0.418 41 K N 2.402 122.753 120.400 -0.082 0.000 2.502 41 K HA 0.312 4.632 4.320 -0.000 0.000 0.254 41 K C -0.635 175.860 176.600 -0.176 0.000 0.947 41 K CA -0.478 55.646 56.287 -0.272 0.000 0.834 41 K CB 0.804 33.184 32.500 -0.200 0.000 1.112 41 K HN 0.705 nan 8.250 nan 0.000 0.427 42 N N 2.968 121.556 118.700 -0.186 0.000 2.727 42 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 42 N C 0.494 175.986 175.510 -0.030 0.000 1.048 42 N CA 1.514 54.515 53.050 -0.082 0.000 0.714 42 N CB -1.213 37.228 38.487 -0.077 0.000 0.959 42 N HN 1.117 nan 8.380 nan 0.000 0.544 43 G N -1.204 107.591 108.800 -0.007 0.000 2.162 43 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 43 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 43 G C 0.025 174.923 174.900 -0.003 0.000 0.976 43 G CA 0.856 45.963 45.100 0.013 0.000 0.655 43 G HN 0.557 nan 8.290 nan 0.000 0.533 44 K N 0.479 120.869 120.400 -0.017 0.000 2.206 44 K HA 0.418 4.738 4.320 -0.000 0.000 0.264 44 K C 0.437 177.029 176.600 -0.013 0.000 0.967 44 K CA -0.818 55.461 56.287 -0.014 0.000 0.844 44 K CB 0.883 33.374 32.500 -0.014 0.000 1.099 44 K HN 0.104 nan 8.250 nan 0.000 0.441 45 K N 4.122 124.516 120.400 -0.010 0.000 2.453 45 K HA 0.010 4.330 4.320 -0.000 0.000 0.280 45 K C -0.357 176.240 176.600 -0.005 0.000 1.045 45 K CA 0.144 56.424 56.287 -0.011 0.000 1.059 45 K CB 0.229 32.721 32.500 -0.014 0.000 0.901 45 K HN 0.501 nan 8.250 nan 0.000 0.475 46 I N 8.593 129.162 120.570 -0.001 0.000 2.452 46 I HA 0.025 4.194 4.170 -0.000 0.000 0.287 46 I C -0.971 175.142 176.117 -0.006 0.000 1.079 46 I CA -1.538 59.768 61.300 0.010 0.000 1.387 46 I CB 1.084 39.100 38.000 0.026 0.000 1.404 46 I HN 0.633 nan 8.210 nan 0.000 0.522 47 P HA -0.097 nan 4.420 nan 0.000 0.221 47 P C 0.181 177.469 177.300 -0.022 0.000 1.150 47 P CA 1.142 64.235 63.100 -0.012 0.000 0.800 47 P CB 0.271 31.967 31.700 -0.005 0.000 0.787 48 K N 0.479 120.864 120.400 -0.025 0.000 2.499 48 K HA 0.405 4.725 4.320 -0.000 0.000 0.215 48 K C -1.181 175.375 176.600 -0.074 0.000 1.041 48 K CA -0.412 55.850 56.287 -0.042 0.000 1.031 48 K CB 1.506 33.988 32.500 -0.030 0.000 1.479 48 K HN -0.172 nan 8.250 nan 0.000 0.518 49 V N 3.193 123.054 119.914 -0.089 0.000 2.384 49 V HA 0.177 4.297 4.120 -0.000 0.000 0.287 49 V C 0.048 176.041 176.094 -0.168 0.000 1.020 49 V CA -0.888 61.332 62.300 -0.134 0.000 0.850 49 V CB 1.550 33.314 31.823 -0.097 0.000 0.987 49 V HN 0.504 nan 8.190 nan 0.000 0.436 50 E N 4.173 124.188 120.200 -0.309 0.000 2.313 50 E HA 0.393 4.743 4.350 -0.000 0.000 0.276 50 E C -0.631 175.867 176.600 -0.169 0.000 1.031 50 E CA -0.455 55.767 56.400 -0.297 0.000 0.857 50 E CB 1.699 31.072 29.700 -0.545 0.000 1.040 50 E HN 0.462 nan 8.360 nan 0.000 0.408 51 M N 2.049 121.618 119.600 -0.052 0.000 2.190 51 M HA 0.131 4.611 4.480 -0.000 0.000 0.312 51 M C -0.345 175.989 176.300 0.056 0.000 0.990 51 M CA -0.455 54.853 55.300 0.014 0.000 0.927 51 M CB 1.515 34.114 32.600 -0.001 0.000 1.571 51 M HN 0.448 nan 8.290 nan 0.000 0.427 52 S N 2.293 118.054 115.700 0.101 0.000 2.608 52 S HA 0.401 4.871 4.470 -0.000 0.000 0.261 52 S C -0.251 174.392 174.600 0.071 0.000 1.314 52 S CA -0.693 57.567 58.200 0.100 0.000 0.992 52 S CB 0.393 63.672 63.200 0.133 0.000 0.935 52 S HN 0.669 nan 8.310 nan 0.000 0.564 53 D N 0.790 121.221 120.400 0.053 0.000 2.358 53 D HA 0.117 4.757 4.640 -0.000 0.000 0.244 53 D C 0.300 176.615 176.300 0.025 0.000 1.163 53 D CA -0.329 53.694 54.000 0.038 0.000 0.945 53 D CB 0.393 41.211 40.800 0.031 0.000 1.152 53 D HN 0.746 nan 8.370 nan 0.000 0.451 54 M N 1.048 120.674 119.600 0.042 0.000 2.303 54 M HA 0.061 4.541 4.480 -0.000 0.000 0.350 54 M C -0.947 175.367 176.300 0.024 0.000 1.518 54 M CA 0.637 55.978 55.300 0.068 0.000 1.070 54 M CB -0.062 32.602 32.600 0.107 0.000 1.910 54 M HN 0.113 nan 8.290 nan 0.000 0.458 55 S N 5.303 120.910 115.700 -0.155 0.000 2.634 55 S HA 0.886 5.356 4.470 -0.000 0.000 0.296 55 S C -0.984 173.406 174.600 -0.350 0.000 1.104 55 S CA -0.744 57.246 58.200 -0.350 0.000 0.920 55 S CB 1.709 64.502 63.200 -0.677 0.000 1.111 55 S HN 0.716 nan 8.310 nan 0.000 0.493 56 F N -1.002 118.756 119.950 -0.320 0.000 2.613 56 F HA 0.885 5.412 4.527 -0.000 0.000 0.314 56 F C -0.368 175.431 175.800 -0.001 0.000 1.075 56 F CA -0.864 56.944 58.000 -0.319 0.000 0.945 56 F CB 0.786 39.341 39.000 -0.742 0.000 1.310 56 F HN 0.430 nan 8.300 nan 0.000 0.467 57 S N 0.492 116.334 115.700 0.238 0.000 2.730 57 S HA 0.285 4.755 4.470 -0.000 0.000 0.284 57 S C 0.809 175.404 174.600 -0.009 0.000 1.153 57 S CA -0.667 57.587 58.200 0.090 0.000 0.995 57 S CB 1.483 64.706 63.200 0.037 0.000 1.058 57 S HN 0.825 nan 8.310 nan 0.000 0.552 58 K N 0.585 120.901 120.400 -0.141 0.000 2.442 58 K HA -0.102 4.218 4.320 -0.000 0.000 0.198 58 K C 0.325 176.654 176.600 -0.452 0.000 1.042 58 K CA 1.495 57.604 56.287 -0.297 0.000 0.958 58 K CB -0.387 31.971 32.500 -0.237 0.000 0.766 58 K HN 0.588 nan 8.250 nan 0.000 0.474 59 D N -0.800 119.436 120.400 -0.274 0.000 2.328 59 D HA -0.121 4.519 4.640 -0.000 0.000 0.226 59 D C -0.103 176.133 176.300 -0.106 0.000 1.066 59 D CA -0.109 53.753 54.000 -0.230 0.000 0.861 59 D CB -0.442 40.312 40.800 -0.077 0.000 0.912 59 D HN 0.563 nan 8.370 nan 0.000 0.521 60 W N -0.183 121.098 121.300 -0.030 0.000 1.128 60 W HA -0.279 4.381 4.660 -0.000 0.000 0.234 60 W C 0.432 176.744 176.519 -0.347 0.000 0.970 60 W CA 0.411 57.631 57.345 -0.208 0.000 0.378 60 W CB -2.211 27.104 29.460 -0.241 0.000 1.973 60 W HN 0.187 nan 8.180 nan 0.000 1.173 61 S N 0.915 116.607 115.700 -0.014 0.000 2.592 61 S HA 0.638 5.108 4.470 -0.000 0.000 0.271 61 S C -0.300 174.159 174.600 -0.236 0.000 1.326 61 S CA -0.567 57.589 58.200 -0.073 0.000 1.024 61 S CB 0.881 64.092 63.200 0.019 0.000 0.921 61 S HN 0.072 nan 8.310 nan 0.000 0.527 62 F N 1.713 121.507 119.950 -0.260 0.000 2.377 62 F HA 0.599 5.126 4.527 -0.000 0.000 0.328 62 F C 0.240 175.627 175.800 -0.688 0.000 1.094 62 F CA -0.551 57.136 58.000 -0.521 0.000 1.093 62 F CB 0.940 39.446 39.000 -0.823 0.000 1.214 62 F HN 0.786 nan 8.300 nan 0.000 0.518 63 Y N 0.016 120.203 120.300 -0.189 0.000 2.625 63 Y HA 0.845 5.395 4.550 -0.000 0.000 0.338 63 Y C -1.777 174.267 175.900 0.241 0.000 1.123 63 Y CA -1.748 56.366 58.100 0.023 0.000 1.046 63 Y CB 1.500 39.957 38.460 -0.006 0.000 1.299 63 Y HN 0.421 nan 8.280 nan 0.000 0.464 64 I N 2.731 123.589 120.570 0.480 0.000 2.731 64 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 64 I C -2.014 174.351 176.117 0.413 0.000 1.399 64 I CA -0.418 61.098 61.300 0.360 0.000 1.048 64 I CB 2.288 40.492 38.000 0.341 0.000 1.345 64 I HN 0.752 nan 8.210 nan 0.000 0.425 65 L N 7.163 128.606 121.223 0.366 0.000 2.280 65 L HA 0.805 5.145 4.340 -0.000 0.000 0.287 65 L C -0.079 176.913 176.870 0.205 0.000 1.023 65 L CA 0.001 55.034 54.840 0.322 0.000 0.819 65 L CB 1.262 43.476 42.059 0.258 0.000 1.212 65 L HN 0.659 nan 8.230 nan 0.000 0.420 66 A N 5.128 128.034 122.820 0.143 0.000 2.303 66 A HA 0.765 5.085 4.320 -0.000 0.000 0.317 66 A C -0.840 176.786 177.584 0.070 0.000 1.149 66 A CA -0.308 51.769 52.037 0.066 0.000 0.822 66 A CB 0.416 19.420 19.000 0.007 0.000 1.131 66 A HN 0.950 nan 8.150 nan 0.000 0.493 67 H N -0.542 118.479 119.070 -0.080 0.000 3.042 67 H HA 0.790 5.346 4.556 -0.000 0.000 0.346 67 H C -1.772 173.494 175.328 -0.103 0.000 1.294 67 H CA -0.090 55.880 56.048 -0.129 0.000 1.141 67 H CB 1.512 31.197 29.762 -0.127 0.000 1.872 67 H HN 0.735 nan 8.280 nan 0.000 0.541 68 T N 0.778 115.289 114.554 -0.071 0.000 2.942 68 T HA 0.198 4.548 4.350 -0.000 0.000 0.327 68 T C -1.312 173.405 174.700 0.028 0.000 1.360 68 T CA -0.696 61.353 62.100 -0.085 0.000 1.055 68 T CB 1.622 70.433 68.868 -0.096 0.000 1.261 68 T HN 0.673 nan 8.240 nan 0.000 0.485 69 E N 2.368 122.604 120.200 0.060 0.000 2.392 69 E HA 0.495 4.845 4.350 -0.000 0.000 0.264 69 E C -0.664 176.043 176.600 0.178 0.000 1.024 69 E CA -0.100 56.366 56.400 0.110 0.000 0.903 69 E CB 0.595 30.335 29.700 0.066 0.000 0.963 69 E HN 0.476 nan 8.360 nan 0.000 0.432 70 F N -1.272 118.610 119.950 -0.112 0.000 2.725 70 F HA 0.348 4.875 4.527 -0.000 0.000 0.309 70 F C -1.595 174.119 175.800 -0.145 0.000 1.132 70 F CA -0.861 57.046 58.000 -0.155 0.000 0.957 70 F CB 1.404 40.171 39.000 -0.388 0.000 1.286 70 F HN 0.100 nan 8.300 nan 0.000 0.440 71 T N 5.003 119.280 114.554 -0.462 0.000 2.912 71 T HA 0.454 4.804 4.350 -0.000 0.000 0.326 71 T C -2.809 171.658 174.700 -0.388 0.000 1.080 71 T CA -1.155 60.637 62.100 -0.512 0.000 1.000 71 T CB 1.280 70.043 68.868 -0.177 0.000 1.008 71 T HN 0.482 nan 8.240 nan 0.000 0.473 72 P HA 0.276 nan 4.420 nan 0.000 0.269 72 P C -0.191 177.191 177.300 0.138 0.000 1.215 72 P CA -0.100 63.009 63.100 0.015 0.000 0.780 72 P CB 0.686 32.494 31.700 0.179 0.000 0.898 73 T N -3.282 111.435 114.554 0.272 0.000 2.778 73 T HA 0.227 4.577 4.350 -0.000 0.000 0.293 73 T C 0.889 175.702 174.700 0.188 0.000 1.144 73 T CA -0.671 61.535 62.100 0.178 0.000 1.010 73 T CB 1.407 70.361 68.868 0.142 0.000 1.325 73 T HN 0.392 nan 8.240 nan 0.000 0.515 74 E N -0.354 119.917 120.200 0.118 0.000 2.204 74 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 74 E C 1.332 177.988 176.600 0.093 0.000 0.990 74 E CA 1.268 57.722 56.400 0.089 0.000 0.821 74 E CB 0.003 29.735 29.700 0.054 0.000 0.750 74 E HN 0.679 nan 8.360 nan 0.000 0.477 75 T N 0.152 114.768 114.554 0.103 0.000 3.034 75 T HA 0.007 4.357 4.350 -0.000 0.000 0.248 75 T C -0.089 174.663 174.700 0.087 0.000 1.040 75 T CA -0.172 61.973 62.100 0.076 0.000 1.107 75 T CB 0.251 69.151 68.868 0.055 0.000 0.932 75 T HN 0.046 nan 8.240 nan 0.000 0.474 76 D N 2.764 123.246 120.400 0.137 0.000 2.350 76 D HA 0.217 4.857 4.640 -0.000 0.000 0.249 76 D C 0.267 176.635 176.300 0.113 0.000 1.119 76 D CA 0.409 54.454 54.000 0.076 0.000 0.886 76 D CB 1.375 42.238 40.800 0.105 0.000 1.195 76 D HN 0.268 nan 8.370 nan 0.000 0.437 77 T N 0.689 115.222 114.554 -0.034 0.000 2.823 77 T HA 0.511 4.861 4.350 -0.000 0.000 0.279 77 T C -0.911 173.749 174.700 -0.067 0.000 0.998 77 T CA -0.615 61.542 62.100 0.096 0.000 0.994 77 T CB 0.447 69.374 68.868 0.099 0.000 0.960 77 T HN 0.155 nan 8.240 nan 0.000 0.448 78 Y N 1.746 122.233 120.300 0.312 0.000 2.468 78 Y HA 0.756 5.306 4.550 -0.000 0.000 0.342 78 Y C 0.462 176.488 175.900 0.211 0.000 1.021 78 Y CA -0.743 57.468 58.100 0.185 0.000 1.079 78 Y CB 2.290 40.764 38.460 0.024 0.000 1.226 78 Y HN 1.119 nan 8.280 nan 0.000 0.460 79 A N 0.883 123.823 122.820 0.200 0.000 2.594 79 A HA 0.716 5.036 4.320 -0.000 0.000 0.291 79 A C -1.794 175.773 177.584 -0.029 0.000 1.105 79 A CA -0.727 51.332 52.037 0.036 0.000 0.694 79 A CB 1.258 20.182 19.000 -0.126 0.000 1.291 79 A HN 0.823 nan 8.150 nan 0.000 0.410 80 c N 0.915 119.466 118.600 -0.082 0.000 2.408 80 c HA 0.843 5.413 4.570 -0.000 0.000 0.321 80 c C -0.163 173.861 174.090 -0.109 0.000 1.245 80 c CA -0.464 55.819 56.329 -0.077 0.000 1.523 80 c CB 0.673 43.153 42.510 -0.049 0.000 2.178 80 c HN 0.877 nan 8.230 nan 0.000 0.488 81 R N 4.460 124.905 120.500 -0.093 0.000 2.480 81 R HA 0.777 5.117 4.340 -0.000 0.000 0.306 81 R C -1.849 174.401 176.300 -0.083 0.000 0.958 81 R CA -0.339 55.706 56.100 -0.092 0.000 0.861 81 R CB 1.669 31.921 30.300 -0.081 0.000 1.171 81 R HN 0.629 nan 8.270 nan 0.000 0.445 82 V N 4.562 124.426 119.914 -0.083 0.000 2.531 82 V HA 0.353 4.473 4.120 -0.000 0.000 0.301 82 V C -0.550 175.500 176.094 -0.072 0.000 1.034 82 V CA -0.833 61.409 62.300 -0.097 0.000 0.865 82 V CB 1.817 33.567 31.823 -0.121 0.000 0.995 82 V HN 0.680 nan 8.190 nan 0.000 0.424 83 K N 4.200 124.556 120.400 -0.074 0.000 2.206 83 K HA 0.611 4.931 4.320 -0.000 0.000 0.264 83 K C -1.011 175.580 176.600 -0.016 0.000 0.967 83 K CA -0.513 55.750 56.287 -0.040 0.000 0.844 83 K CB 0.923 33.397 32.500 -0.043 0.000 1.099 83 K HN 0.911 nan 8.250 nan 0.000 0.441 84 H N 2.724 121.734 119.070 -0.099 0.000 3.079 84 H HA 0.100 4.655 4.556 -0.000 0.000 0.356 84 H C -0.551 174.762 175.328 -0.024 0.000 1.221 84 H CA -0.452 55.539 56.048 -0.094 0.000 1.185 84 H CB 2.024 31.692 29.762 -0.157 0.000 1.882 84 H HN 0.749 nan 8.280 nan 0.000 0.543 85 D N 1.649 121.755 120.400 -0.491 0.000 2.265 85 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 85 D C 1.898 178.183 176.300 -0.025 0.000 0.977 85 D CA 1.675 55.547 54.000 -0.214 0.000 0.871 85 D CB 0.083 40.742 40.800 -0.235 0.000 0.925 85 D HN 0.558 nan 8.370 nan 0.000 0.485 86 S N -0.851 114.948 115.700 0.166 0.000 2.447 86 S HA -0.060 4.410 4.470 -0.000 0.000 0.233 86 S C 0.956 175.636 174.600 0.132 0.000 1.006 86 S CA 0.265 58.593 58.200 0.213 0.000 0.957 86 S CB -0.078 63.318 63.200 0.325 0.000 0.773 86 S HN 0.100 nan 8.310 nan 0.000 0.507 87 M N 0.635 120.304 119.600 0.115 0.000 2.336 87 M HA 0.607 5.087 4.480 -0.000 0.000 0.342 87 M C 1.154 177.476 176.300 0.037 0.000 1.128 87 M CA -0.254 55.086 55.300 0.065 0.000 1.016 87 M CB 1.929 34.562 32.600 0.056 0.000 1.665 87 M HN 0.122 nan 8.290 nan 0.000 0.445 88 A N 1.723 124.560 122.820 0.028 0.000 1.898 88 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 88 A C 0.691 178.282 177.584 0.011 0.000 1.181 88 A CA 1.334 53.381 52.037 0.017 0.000 0.620 88 A CB 0.011 19.021 19.000 0.016 0.000 0.819 88 A HN 0.759 nan 8.150 nan 0.000 0.442 89 E N -0.832 119.375 120.200 0.012 0.000 2.320 89 E HA 0.473 4.823 4.350 -0.000 0.000 0.264 89 E C -2.808 173.794 176.600 0.003 0.000 0.923 89 E CA -2.559 53.844 56.400 0.006 0.000 0.796 89 E CB 0.144 29.848 29.700 0.007 0.000 1.262 89 E HN -0.010 nan 8.360 nan 0.000 0.428 90 P HA 0.010 nan 4.420 nan 0.000 0.266 90 P C -0.454 176.834 177.300 -0.021 0.000 1.193 90 P CA 0.356 63.445 63.100 -0.018 0.000 0.770 90 P CB 0.567 32.252 31.700 -0.025 0.000 0.836 91 K N 1.376 121.756 120.400 -0.033 0.000 2.244 91 K HA 0.431 4.751 4.320 -0.000 0.000 0.260 91 K C -0.833 175.721 176.600 -0.077 0.000 0.951 91 K CA -0.372 55.890 56.287 -0.041 0.000 0.826 91 K CB 0.933 33.415 32.500 -0.030 0.000 1.108 91 K HN 0.339 nan 8.250 nan 0.000 0.433 92 T N 2.619 117.106 114.554 -0.111 0.000 2.779 92 T HA 0.270 4.620 4.350 -0.000 0.000 0.280 92 T C -1.034 173.504 174.700 -0.269 0.000 0.987 92 T CA -0.652 61.315 62.100 -0.222 0.000 0.966 92 T CB 1.221 69.910 68.868 -0.298 0.000 0.933 92 T HN 0.421 nan 8.240 nan 0.000 0.442 93 V N 4.239 124.008 119.914 -0.242 0.000 2.555 93 V HA 0.695 4.815 4.120 -0.000 0.000 0.302 93 V C -1.613 174.360 176.094 -0.202 0.000 1.038 93 V CA -0.814 61.383 62.300 -0.171 0.000 0.887 93 V CB 1.033 32.855 31.823 -0.003 0.000 0.991 93 V HN 0.779 nan 8.190 nan 0.000 0.434 94 Y N 4.112 124.476 120.300 0.107 0.000 2.310 94 Y HA 0.426 4.976 4.550 -0.000 0.000 0.326 94 Y C 0.018 176.048 175.900 0.217 0.000 1.151 94 Y CA -0.059 58.129 58.100 0.148 0.000 1.195 94 Y CB 1.011 39.533 38.460 0.104 0.000 1.210 94 Y HN 0.895 nan 8.280 nan 0.000 0.483 95 W N 4.749 126.185 121.300 0.226 0.000 2.251 95 W HA 0.181 4.841 4.660 -0.000 0.000 0.327 95 W C -0.667 175.957 176.519 0.175 0.000 1.361 95 W CA -0.482 56.961 57.345 0.162 0.000 1.234 95 W CB 0.395 29.931 29.460 0.126 0.000 1.212 95 W HN 0.412 nan 8.180 nan 0.000 0.557 96 D N 5.692 125.894 120.400 -0.330 0.000 2.425 96 D HA 0.140 4.780 4.640 -0.000 0.000 0.240 96 D C 1.339 177.141 176.300 -0.831 0.000 1.080 96 D CA -0.520 53.202 54.000 -0.463 0.000 0.836 96 D CB 1.235 41.950 40.800 -0.141 0.000 1.125 96 D HN 0.672 nan 8.370 nan 0.000 0.525 97 R N 2.357 122.238 120.500 -1.032 0.000 2.241 97 R HA -0.052 4.288 4.340 -0.000 0.000 0.224 97 R C -0.099 176.078 176.300 -0.205 0.000 1.101 97 R CA 0.978 56.614 56.100 -0.774 0.000 0.995 97 R CB 0.168 30.107 30.300 -0.601 0.000 0.870 97 R HN 0.166 nan 8.270 nan 0.000 0.463 98 D N 0.572 120.868 120.400 -0.173 0.000 2.360 98 D HA 0.059 4.699 4.640 -0.000 0.000 0.210 98 D C 0.645 176.935 176.300 -0.016 0.000 1.047 98 D CA 0.736 54.700 54.000 -0.060 0.000 0.854 98 D CB 0.889 41.652 40.800 -0.061 0.000 0.936 98 D HN 0.227 nan 8.370 nan 0.000 0.514 99 M N 0.000 119.594 119.600 -0.009 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.315 55.300 0.024 0.000 0.988 99 M CB 0.000 32.603 32.600 0.005 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411