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 1s7s_1_B 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 0.000 176.144 176.117 0.045 0.000 1.063 1 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 1 I CB 0.000 37.938 38.000 -0.102 0.000 1.214 2 Q N 5.318 125.170 119.800 0.087 0.000 2.271 2 Q HA 0.660 5.000 4.340 -0.000 0.000 0.268 2 Q C -1.800 174.305 176.000 0.174 0.000 1.021 2 Q CA -0.803 55.099 55.803 0.165 0.000 0.802 2 Q CB 1.900 30.715 28.738 0.128 0.000 1.282 2 Q HN 0.727 nan 8.270 nan 0.000 0.431 3 K N 2.080 122.629 120.400 0.248 0.000 2.426 3 K HA 0.407 4.727 4.320 -0.000 0.000 0.254 3 K C -1.188 175.517 176.600 0.175 0.000 0.936 3 K CA -0.594 55.803 56.287 0.184 0.000 0.801 3 K CB 2.176 34.781 32.500 0.175 0.000 1.139 3 K HN 0.502 nan 8.250 nan 0.000 0.424 4 T N 5.126 119.746 114.554 0.109 0.000 2.870 4 T HA 0.137 4.486 4.350 -0.000 0.000 0.300 4 T C -2.216 172.474 174.700 -0.016 0.000 0.989 4 T CA -1.062 61.073 62.100 0.057 0.000 1.139 4 T CB 0.285 69.184 68.868 0.052 0.000 0.920 4 T HN 0.340 nan 8.240 nan 0.000 0.537 5 P HA 0.100 nan 4.420 nan 0.000 0.271 5 P C -0.682 176.564 177.300 -0.091 0.000 1.216 5 P CA -0.445 62.575 63.100 -0.132 0.000 0.776 5 P CB 0.602 32.085 31.700 -0.361 0.000 0.881 6 Q N 2.515 122.264 119.800 -0.085 0.000 2.278 6 Q HA 0.477 4.817 4.340 -0.000 0.000 0.257 6 Q C -0.044 175.914 176.000 -0.069 0.000 0.928 6 Q CA -0.375 55.389 55.803 -0.065 0.000 0.932 6 Q CB 1.342 30.042 28.738 -0.064 0.000 1.221 6 Q HN 0.479 nan 8.270 nan 0.000 0.434 7 I N 2.223 122.773 120.570 -0.033 0.000 2.406 7 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 7 I C -0.163 175.991 176.117 0.060 0.000 0.999 7 I CA -0.463 60.829 61.300 -0.014 0.000 1.124 7 I CB 1.501 39.471 38.000 -0.051 0.000 1.289 7 I HN 0.301 nan 8.210 nan 0.000 0.441 8 Q N 5.196 125.080 119.800 0.140 0.000 2.321 8 Q HA 0.658 4.998 4.340 -0.000 0.000 0.270 8 Q C -1.444 174.731 176.000 0.292 0.000 1.032 8 Q CA -0.739 55.220 55.803 0.261 0.000 0.784 8 Q CB 3.431 32.388 28.738 0.365 0.000 1.264 8 Q HN 0.395 nan 8.270 nan 0.000 0.448 9 V N 3.608 123.693 119.914 0.285 0.000 2.487 9 V HA 0.676 4.796 4.120 -0.000 0.000 0.298 9 V C -1.200 175.086 176.094 0.321 0.000 1.028 9 V CA -0.740 61.636 62.300 0.127 0.000 0.860 9 V CB 0.729 32.621 31.823 0.114 0.000 0.991 9 V HN 0.761 nan 8.190 nan 0.000 0.427 10 Y N 1.534 121.854 120.300 0.034 0.000 2.620 10 Y HA 0.712 5.262 4.550 -0.000 0.000 0.331 10 Y C -0.365 175.478 175.900 -0.095 0.000 1.173 10 Y CA -1.105 57.054 58.100 0.100 0.000 1.076 10 Y CB 0.910 39.435 38.460 0.109 0.000 1.336 10 Y HN 0.572 nan 8.280 nan 0.000 0.459 11 S N 1.149 116.965 115.700 0.193 0.000 2.617 11 S HA 0.472 4.942 4.470 -0.000 0.000 0.283 11 S C 0.780 175.474 174.600 0.156 0.000 1.189 11 S CA -0.499 57.746 58.200 0.076 0.000 1.036 11 S CB 2.116 65.466 63.200 0.251 0.000 1.014 11 S HN 0.988 nan 8.310 nan 0.000 0.522 12 R N 0.989 121.505 120.500 0.026 0.000 2.081 12 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 12 R C 0.245 176.384 176.300 -0.268 0.000 1.131 12 R CA 1.587 57.602 56.100 -0.140 0.000 0.960 12 R CB -0.506 29.628 30.300 -0.277 0.000 0.856 12 R HN 0.824 nan 8.270 nan 0.000 0.436 13 H N -0.330 118.803 119.070 0.104 0.000 2.573 13 H HA 0.372 4.928 4.556 -0.000 0.000 0.351 13 H C -2.272 173.138 175.328 0.137 0.000 1.163 13 H CA -2.892 53.209 56.048 0.090 0.000 1.205 13 H CB 1.209 31.000 29.762 0.048 0.000 1.605 13 H HN 0.016 nan 8.280 nan 0.000 0.525 14 P HA -0.008 nan 4.420 nan 0.000 0.262 14 P C -2.364 175.061 177.300 0.209 0.000 1.182 14 P CA -0.700 62.523 63.100 0.204 0.000 0.761 14 P CB -0.237 31.545 31.700 0.135 0.000 0.795 15 P HA 0.201 nan 4.420 nan 0.000 0.275 15 P C -0.730 176.646 177.300 0.125 0.000 1.227 15 P CA 0.070 63.319 63.100 0.248 0.000 0.781 15 P CB 1.058 33.023 31.700 0.442 0.000 0.906 16 E N 1.671 121.913 120.200 0.071 0.000 2.263 16 E HA 0.252 4.602 4.350 -0.000 0.000 0.268 16 E C -0.688 175.921 176.600 0.015 0.000 0.884 16 E CA -0.763 55.657 56.400 0.034 0.000 0.766 16 E CB 1.516 31.220 29.700 0.006 0.000 1.196 16 E HN 0.404 nan 8.360 nan 0.000 0.416 17 N N 0.961 119.678 118.700 0.029 0.000 2.412 17 N HA 0.150 4.890 4.740 -0.000 0.000 0.258 17 N C 0.952 176.461 175.510 -0.001 0.000 1.236 17 N CA 1.012 54.078 53.050 0.027 0.000 0.882 17 N CB 0.463 38.974 38.487 0.041 0.000 1.066 17 N HN 0.839 nan 8.380 nan 0.000 0.465 18 G N 1.175 109.966 108.800 -0.015 0.000 2.176 18 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.253 18 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.253 18 G C 0.105 174.976 174.900 -0.049 0.000 0.979 18 G CA 0.174 45.260 45.100 -0.024 0.000 0.641 18 G HN 0.604 nan 8.290 nan 0.000 0.530 19 K N 1.267 121.623 120.400 -0.074 0.000 2.235 19 K HA 0.593 4.913 4.320 -0.000 0.000 0.266 19 K C -2.527 173.987 176.600 -0.144 0.000 0.980 19 K CA -2.307 53.927 56.287 -0.089 0.000 0.849 19 K CB 1.707 34.161 32.500 -0.076 0.000 1.098 19 K HN -0.022 nan 8.250 nan 0.000 0.445 20 P HA 0.082 nan 4.420 nan 0.000 0.267 20 P C -1.046 176.186 177.300 -0.113 0.000 1.200 20 P CA -0.124 62.898 63.100 -0.130 0.000 0.772 20 P CB 0.611 32.275 31.700 -0.061 0.000 0.855 21 N N 1.461 120.076 118.700 -0.141 0.000 3.277 21 N HA 0.464 5.204 4.740 -0.000 0.000 0.278 21 N C -1.801 173.781 175.510 0.121 0.000 1.544 21 N CA -0.502 52.536 53.050 -0.021 0.000 0.869 21 N CB 1.152 39.501 38.487 -0.231 0.000 1.584 21 N HN 0.108 nan 8.380 nan 0.000 0.564 22 I N 1.600 122.295 120.570 0.208 0.000 2.498 22 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 22 I C -0.776 175.360 176.117 0.032 0.000 1.032 22 I CA -0.856 60.543 61.300 0.164 0.000 1.073 22 I CB 2.138 40.152 38.000 0.023 0.000 1.251 22 I HN 0.317 nan 8.210 nan 0.000 0.426 23 L N 7.349 128.359 121.223 -0.354 0.000 2.307 23 L HA 0.524 4.864 4.340 -0.000 0.000 0.282 23 L C -0.596 175.938 176.870 -0.560 0.000 1.051 23 L CA 0.076 54.405 54.840 -0.852 0.000 0.804 23 L CB 0.868 41.929 42.059 -1.664 0.000 1.197 23 L HN 0.519 nan 8.230 nan 0.000 0.431 24 N N 3.134 121.440 118.700 -0.656 0.000 2.238 24 N HA 0.398 5.138 4.740 -0.000 0.000 0.302 24 N C -1.685 173.452 175.510 -0.622 0.000 1.072 24 N CA -0.370 52.295 53.050 -0.642 0.000 0.792 24 N CB 2.146 39.996 38.487 -1.062 0.000 1.425 24 N HN 0.583 nan 8.380 nan 0.000 0.478 25 c N 3.608 122.010 118.600 -0.330 0.000 2.407 25 c HA 0.410 4.980 4.570 -0.000 0.000 0.328 25 c C -1.073 173.043 174.090 0.044 0.000 1.137 25 c CA -0.647 55.587 56.329 -0.159 0.000 1.390 25 c CB -1.222 41.212 42.510 -0.126 0.000 1.989 25 c HN 0.655 nan 8.230 nan 0.000 0.432 26 Y N 5.247 125.547 120.300 -0.001 0.000 2.341 26 Y HA 0.639 5.189 4.550 -0.000 0.000 0.340 26 Y C -0.347 175.605 175.900 0.087 0.000 0.997 26 Y CA -0.552 57.620 58.100 0.120 0.000 1.149 26 Y CB 1.450 40.080 38.460 0.283 0.000 1.171 26 Y HN 0.526 nan 8.280 nan 0.000 0.494 27 V N 6.497 126.398 119.914 -0.021 0.000 2.357 27 V HA 0.507 4.627 4.120 -0.000 0.000 0.284 27 V C -0.120 175.887 176.094 -0.145 0.000 1.018 27 V CA -0.458 61.778 62.300 -0.107 0.000 0.841 27 V CB 1.231 32.971 31.823 -0.139 0.000 0.991 27 V HN 0.879 nan 8.190 nan 0.000 0.437 28 T N 0.993 115.388 114.554 -0.266 0.000 2.887 28 T HA 0.595 4.945 4.350 -0.000 0.000 0.292 28 T C -0.250 174.206 174.700 -0.408 0.000 1.087 28 T CA -0.633 61.069 62.100 -0.664 0.000 1.009 28 T CB 1.867 70.094 68.868 -1.067 0.000 1.203 28 T HN 0.612 nan 8.240 nan 0.000 0.518 29 Q N -0.117 119.241 119.800 -0.737 0.000 2.487 29 Q HA -0.155 4.185 4.340 -0.000 0.000 0.279 29 Q C -0.801 175.169 176.000 -0.050 0.000 1.228 29 Q CA 0.603 56.224 55.803 -0.304 0.000 0.873 29 Q CB -2.309 26.322 28.738 -0.178 0.000 1.260 29 Q HN 0.734 nan 8.270 nan 0.000 0.471 30 F N -2.165 117.716 119.950 -0.115 0.000 2.523 30 F HA 0.905 5.433 4.527 0.000 0.000 0.329 30 F C -0.045 175.862 175.800 0.178 0.000 1.061 30 F CA -1.112 56.837 58.000 -0.084 0.000 0.967 30 F CB 1.535 40.296 39.000 -0.399 0.000 1.218 30 F HN 0.025 nan 8.300 nan 0.000 0.480 31 H N 1.083 120.365 119.070 0.353 0.000 3.151 31 H HA 0.328 4.884 4.556 -0.000 0.000 0.333 31 H C -3.080 172.518 175.328 0.450 0.000 1.093 31 H CA -1.411 54.870 56.048 0.389 0.000 1.342 31 H CB 3.058 32.977 29.762 0.260 0.000 1.983 31 H HN 0.482 nan 8.280 nan 0.000 0.503 32 P HA 0.207 nan 4.420 nan 0.000 0.279 32 P C -2.259 175.140 177.300 0.165 0.000 1.282 32 P CA -1.337 61.963 63.100 0.334 0.000 0.788 32 P CB 1.072 32.912 31.700 0.233 0.000 1.139 33 P HA -0.064 nan 4.420 nan 0.000 0.225 33 P C 0.480 177.756 177.300 -0.039 0.000 1.156 33 P CA 1.079 63.853 63.100 -0.543 0.000 0.787 33 P CB -0.387 30.629 31.700 -1.139 0.000 0.802 34 H N 0.624 119.661 119.070 -0.055 0.000 3.004 34 H HA 0.370 4.926 4.556 -0.000 0.000 0.316 34 H C -0.272 175.071 175.328 0.026 0.000 1.014 34 H CA 0.601 56.629 56.048 -0.033 0.000 1.454 34 H CB -0.421 29.304 29.762 -0.061 0.000 1.472 34 H HN -0.031 nan 8.280 nan 0.000 0.571 35 I N 3.646 123.900 120.570 -0.526 0.000 2.842 35 I HA 0.213 4.383 4.170 -0.000 0.000 0.297 35 I C -1.459 174.402 176.117 -0.428 0.000 1.380 35 I CA -0.651 60.411 61.300 -0.396 0.000 1.018 35 I CB 1.840 39.582 38.000 -0.431 0.000 1.311 35 I HN 0.703 nan 8.210 nan 0.000 0.439 36 E N 7.053 127.068 120.200 -0.308 0.000 2.176 36 E HA 0.597 4.947 4.350 -0.000 0.000 0.267 36 E C -1.685 174.806 176.600 -0.182 0.000 0.893 36 E CA -0.613 55.657 56.400 -0.216 0.000 0.761 36 E CB 1.596 31.202 29.700 -0.157 0.000 1.133 36 E HN 0.479 nan 8.360 nan 0.000 0.409 37 I N 4.028 124.506 120.570 -0.152 0.000 2.439 37 I HA 0.242 4.412 4.170 -0.000 0.000 0.285 37 I C -0.557 175.497 176.117 -0.105 0.000 1.021 37 I CA -0.524 60.694 61.300 -0.137 0.000 1.091 37 I CB 1.824 39.743 38.000 -0.135 0.000 1.242 37 I HN 0.396 nan 8.210 nan 0.000 0.439 38 Q N 6.602 126.343 119.800 -0.098 0.000 2.340 38 Q HA 0.623 4.963 4.340 -0.000 0.000 0.268 38 Q C -1.027 174.922 176.000 -0.084 0.000 1.031 38 Q CA -0.763 54.991 55.803 -0.081 0.000 0.804 38 Q CB 3.281 31.979 28.738 -0.068 0.000 1.286 38 Q HN 0.566 nan 8.270 nan 0.000 0.448 39 M N 3.076 122.629 119.600 -0.079 0.000 2.318 39 M HA 0.506 4.986 4.480 -0.000 0.000 0.347 39 M C -0.835 175.442 176.300 -0.038 0.000 1.175 39 M CA -0.396 54.858 55.300 -0.076 0.000 1.075 39 M CB 0.983 33.521 32.600 -0.104 0.000 1.614 39 M HN 0.360 nan 8.290 nan 0.000 0.456 40 L N 2.489 123.706 121.223 -0.011 0.000 2.408 40 L HA 0.567 4.907 4.340 -0.000 0.000 0.268 40 L C -0.585 176.294 176.870 0.015 0.000 0.986 40 L CA -0.738 54.101 54.840 -0.000 0.000 0.820 40 L CB 2.210 44.260 42.059 -0.014 0.000 1.303 40 L HN 0.617 nan 8.230 nan 0.000 0.411 41 K N 3.434 123.806 120.400 -0.048 0.000 2.394 41 K HA 0.320 4.640 4.320 -0.000 0.000 0.260 41 K C -0.390 176.109 176.600 -0.169 0.000 0.967 41 K CA -0.452 55.691 56.287 -0.239 0.000 0.855 41 K CB 0.706 33.114 32.500 -0.154 0.000 1.101 41 K HN 0.637 nan 8.250 nan 0.000 0.433 42 N N 3.362 121.951 118.700 -0.185 0.000 2.727 42 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 42 N C 0.536 176.026 175.510 -0.033 0.000 1.048 42 N CA 1.512 54.510 53.050 -0.087 0.000 0.714 42 N CB -1.297 37.139 38.487 -0.085 0.000 0.959 42 N HN 1.117 nan 8.380 nan 0.000 0.544 43 G N -1.069 107.726 108.800 -0.009 0.000 2.205 43 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.261 43 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.261 43 G C 0.010 174.908 174.900 -0.003 0.000 0.980 43 G CA 0.949 46.056 45.100 0.011 0.000 0.632 43 G HN 0.688 nan 8.290 nan 0.000 0.533 44 K N 0.843 121.234 120.400 -0.016 0.000 2.244 44 K HA 0.496 4.815 4.320 -0.000 0.000 0.260 44 K C 0.551 177.143 176.600 -0.013 0.000 0.951 44 K CA -0.894 55.385 56.287 -0.013 0.000 0.826 44 K CB 0.794 33.288 32.500 -0.012 0.000 1.108 44 K HN 0.100 nan 8.250 nan 0.000 0.433 45 K N 4.729 125.121 120.400 -0.013 0.000 2.530 45 K HA -0.038 4.282 4.320 -0.000 0.000 0.280 45 K C -0.471 176.124 176.600 -0.009 0.000 1.004 45 K CA 0.256 56.533 56.287 -0.016 0.000 1.071 45 K CB 0.251 32.739 32.500 -0.020 0.000 0.876 45 K HN 0.545 nan 8.250 nan 0.000 0.487 46 I N 8.347 128.912 120.570 -0.008 0.000 2.352 46 I HA 0.077 4.247 4.170 -0.000 0.000 0.290 46 I C -1.007 175.101 176.117 -0.015 0.000 1.036 46 I CA -1.800 59.501 61.300 0.002 0.000 1.336 46 I CB 1.315 39.320 38.000 0.009 0.000 1.407 46 I HN 0.668 nan 8.210 nan 0.000 0.497 47 P HA -0.153 nan 4.420 nan 0.000 0.217 47 P C 0.776 178.060 177.300 -0.027 0.000 1.154 47 P CA 1.138 64.228 63.100 -0.016 0.000 0.841 47 P CB 0.112 31.808 31.700 -0.007 0.000 0.788 48 K N 1.023 121.406 120.400 -0.028 0.000 2.684 48 K HA 0.154 4.474 4.320 -0.000 0.000 0.215 48 K C -0.395 176.159 176.600 -0.076 0.000 1.073 48 K CA -0.249 56.013 56.287 -0.041 0.000 1.197 48 K CB -0.245 32.239 32.500 -0.026 0.000 0.955 48 K HN -0.132 nan 8.250 nan 0.000 0.473 49 V N 2.724 122.584 119.914 -0.090 0.000 2.540 49 V HA -0.044 4.076 4.120 -0.000 0.000 0.297 49 V C 0.269 176.253 176.094 -0.184 0.000 1.024 49 V CA 0.372 62.587 62.300 -0.141 0.000 1.105 49 V CB 0.197 31.948 31.823 -0.120 0.000 0.938 49 V HN 0.404 nan 8.190 nan 0.000 0.482 50 E N 5.387 125.392 120.200 -0.324 0.000 2.259 50 E HA 0.384 4.734 4.350 -0.000 0.000 0.281 50 E C -0.554 175.852 176.600 -0.323 0.000 1.027 50 E CA -0.634 55.546 56.400 -0.367 0.000 0.838 50 E CB 0.937 30.302 29.700 -0.559 0.000 1.066 50 E HN 0.435 nan 8.360 nan 0.000 0.401 51 M N 2.354 121.875 119.600 -0.131 0.000 2.238 51 M HA 0.332 4.812 4.480 -0.000 0.000 0.350 51 M C -0.133 176.199 176.300 0.053 0.000 1.138 51 M CA -0.423 54.866 55.300 -0.019 0.000 1.040 51 M CB 0.790 33.395 32.600 0.008 0.000 1.639 51 M HN 0.640 nan 8.290 nan 0.000 0.451 52 S N 0.577 116.363 115.700 0.144 0.000 2.656 52 S HA 0.525 4.995 4.470 -0.000 0.000 0.273 52 S C -0.667 174.039 174.600 0.177 0.000 1.168 52 S CA -0.820 57.481 58.200 0.169 0.000 0.817 52 S CB 1.775 65.128 63.200 0.255 0.000 1.146 52 S HN 0.797 nan 8.310 nan 0.000 0.475 53 D N 0.150 120.629 120.400 0.132 0.000 2.772 53 D HA -0.166 4.474 4.640 -0.000 0.000 0.233 53 D C -0.101 176.314 176.300 0.193 0.000 1.143 53 D CA 0.973 55.052 54.000 0.132 0.000 0.700 53 D CB -0.954 39.917 40.800 0.119 0.000 1.076 53 D HN 0.745 nan 8.370 nan 0.000 0.430 54 M N 1.128 120.825 119.600 0.162 0.000 2.219 54 M HA 0.136 4.616 4.480 -0.000 0.000 0.353 54 M C 0.340 176.686 176.300 0.076 0.000 1.304 54 M CA 0.626 56.039 55.300 0.189 0.000 1.115 54 M CB 0.572 33.292 32.600 0.200 0.000 1.664 54 M HN 0.193 nan 8.290 nan 0.000 0.459 55 S N 4.087 119.833 115.700 0.078 0.000 2.688 55 S HA 0.830 5.299 4.470 -0.000 0.000 0.275 55 S C -1.323 173.221 174.600 -0.094 0.000 1.175 55 S CA -0.965 57.120 58.200 -0.191 0.000 0.818 55 S CB 1.368 64.452 63.200 -0.194 0.000 1.157 55 S HN 0.627 nan 8.310 nan 0.000 0.482 56 F N 1.113 120.959 119.950 -0.174 0.000 2.563 56 F HA 0.802 5.329 4.527 -0.000 0.000 0.316 56 F C 0.719 176.313 175.800 -0.343 0.000 1.076 56 F CA -0.944 56.899 58.000 -0.261 0.000 0.921 56 F CB 1.449 40.279 39.000 -0.284 0.000 1.209 56 F HN 0.853 nan 8.300 nan 0.000 0.462 57 S N 0.229 115.868 115.700 -0.101 0.000 2.671 57 S HA 0.329 4.799 4.470 -0.000 0.000 0.272 57 S C 1.105 175.529 174.600 -0.294 0.000 1.174 57 S CA -0.575 57.493 58.200 -0.220 0.000 1.004 57 S CB 1.121 64.289 63.200 -0.054 0.000 1.077 57 S HN 0.775 nan 8.310 nan 0.000 0.553 58 K N 0.586 120.807 120.400 -0.298 0.000 2.147 58 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 58 K C 1.077 177.371 176.600 -0.510 0.000 1.049 58 K CA 1.762 57.803 56.287 -0.411 0.000 0.936 58 K CB -0.435 31.920 32.500 -0.243 0.000 0.722 58 K HN 0.800 nan 8.250 nan 0.000 0.446 59 D N -1.689 118.550 120.400 -0.268 0.000 2.324 59 D HA -0.127 4.513 4.640 -0.000 0.000 0.235 59 D C -0.309 176.000 176.300 0.016 0.000 1.095 59 D CA 0.077 54.003 54.000 -0.123 0.000 0.871 59 D CB -0.528 40.270 40.800 -0.002 0.000 0.906 59 D HN 0.462 nan 8.370 nan 0.000 0.522 60 W N 0.125 121.400 121.300 -0.040 0.000 2.062 60 W HA -0.290 4.369 4.660 -0.000 0.000 0.257 60 W C 0.440 176.847 176.519 -0.188 0.000 1.024 60 W CA 0.477 57.730 57.345 -0.154 0.000 0.471 60 W CB -2.498 26.859 29.460 -0.170 0.000 2.039 60 W HN 0.213 nan 8.180 nan 0.000 1.321 61 S N 0.637 116.413 115.700 0.127 0.000 2.562 61 S HA 0.463 4.933 4.470 -0.000 0.000 0.281 61 S C -0.141 174.417 174.600 -0.069 0.000 1.333 61 S CA -0.494 57.760 58.200 0.090 0.000 1.052 61 S CB 0.581 63.846 63.200 0.109 0.000 0.884 61 S HN 0.084 nan 8.310 nan 0.000 0.506 62 F N 1.903 121.639 119.950 -0.357 0.000 2.389 62 F HA 0.480 5.007 4.527 0.000 0.000 0.337 62 F C 0.014 175.493 175.800 -0.535 0.000 1.112 62 F CA -0.222 57.472 58.000 -0.509 0.000 1.192 62 F CB 0.595 38.891 39.000 -1.173 0.000 1.185 62 F HN 0.532 nan 8.300 nan 0.000 0.552 63 Y N 2.988 123.225 120.300 -0.105 0.000 2.477 63 Y HA 0.709 5.259 4.550 0.000 0.000 0.347 63 Y C -0.422 175.574 175.900 0.160 0.000 0.981 63 Y CA -1.407 56.667 58.100 -0.043 0.000 1.033 63 Y CB 2.036 40.449 38.460 -0.078 0.000 1.245 63 Y HN 0.429 nan 8.280 nan 0.000 0.455 64 I N 3.137 123.905 120.570 0.331 0.000 2.787 64 I HA 0.381 4.551 4.170 -0.000 0.000 0.294 64 I C -2.157 174.214 176.117 0.423 0.000 1.365 64 I CA -0.943 60.582 61.300 0.376 0.000 1.029 64 I CB 1.827 40.026 38.000 0.331 0.000 1.313 64 I HN 0.533 nan 8.210 nan 0.000 0.431 65 L N 7.159 128.634 121.223 0.420 0.000 2.282 65 L HA 0.821 5.161 4.340 -0.000 0.000 0.288 65 L C -0.383 176.619 176.870 0.219 0.000 1.033 65 L CA -0.004 55.054 54.840 0.362 0.000 0.807 65 L CB 1.340 43.546 42.059 0.246 0.000 1.209 65 L HN 0.619 nan 8.230 nan 0.000 0.423 66 A N 4.111 127.006 122.820 0.124 0.000 2.292 66 A HA 0.733 5.053 4.320 -0.000 0.000 0.319 66 A C -1.120 176.473 177.584 0.015 0.000 1.206 66 A CA -0.252 51.796 52.037 0.018 0.000 0.835 66 A CB 0.152 19.125 19.000 -0.044 0.000 1.164 66 A HN 0.992 nan 8.150 nan 0.000 0.505 67 H N -1.197 117.804 119.070 -0.114 0.000 3.012 67 H HA 0.852 5.408 4.556 -0.000 0.000 0.367 67 H C -0.790 174.456 175.328 -0.136 0.000 1.211 67 H CA -0.290 55.658 56.048 -0.166 0.000 1.139 67 H CB 1.754 31.422 29.762 -0.156 0.000 1.838 67 H HN 0.577 nan 8.280 nan 0.000 0.550 68 T N 0.628 115.135 114.554 -0.078 0.000 2.932 68 T HA 0.215 4.565 4.350 -0.000 0.000 0.318 68 T C -1.132 173.569 174.700 0.002 0.000 1.265 68 T CA -0.850 61.202 62.100 -0.079 0.000 1.036 68 T CB 1.483 70.277 68.868 -0.123 0.000 1.209 68 T HN 0.737 nan 8.240 nan 0.000 0.484 69 E N 2.086 122.321 120.200 0.058 0.000 2.415 69 E HA 0.469 4.819 4.350 -0.000 0.000 0.262 69 E C -0.678 176.041 176.600 0.198 0.000 1.038 69 E CA 0.167 56.637 56.400 0.116 0.000 0.921 69 E CB 0.513 30.257 29.700 0.073 0.000 0.950 69 E HN 0.479 nan 8.360 nan 0.000 0.438 70 F N -1.633 118.257 119.950 -0.100 0.000 2.725 70 F HA 0.318 4.845 4.527 -0.000 0.000 0.309 70 F C -1.463 174.293 175.800 -0.075 0.000 1.132 70 F CA -0.988 56.945 58.000 -0.112 0.000 0.957 70 F CB 1.175 40.011 39.000 -0.274 0.000 1.286 70 F HN 0.073 nan 8.300 nan 0.000 0.440 71 T N 4.776 119.179 114.554 -0.252 0.000 2.912 71 T HA 0.455 4.805 4.350 -0.000 0.000 0.326 71 T C -2.758 171.799 174.700 -0.238 0.000 1.080 71 T CA -1.130 60.775 62.100 -0.325 0.000 1.000 71 T CB 1.087 69.894 68.868 -0.101 0.000 1.008 71 T HN 0.480 nan 8.240 nan 0.000 0.473 72 P HA 0.254 nan 4.420 nan 0.000 0.268 72 P C -0.294 177.076 177.300 0.117 0.000 1.208 72 P CA -0.068 63.062 63.100 0.050 0.000 0.777 72 P CB 0.758 32.530 31.700 0.120 0.000 0.875 73 T N 0.054 114.744 114.554 0.226 0.000 2.883 73 T HA 0.117 4.467 4.350 -0.000 0.000 0.296 73 T C 1.019 175.814 174.700 0.159 0.000 1.117 73 T CA -0.438 61.752 62.100 0.149 0.000 1.006 73 T CB 1.803 70.752 68.868 0.135 0.000 1.191 73 T HN 0.454 nan 8.240 nan 0.000 0.508 74 E N 0.286 120.546 120.200 0.099 0.000 2.110 74 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 74 E C 1.786 178.434 176.600 0.079 0.000 0.988 74 E CA 1.865 58.313 56.400 0.079 0.000 0.804 74 E CB 0.110 29.837 29.700 0.046 0.000 0.745 74 E HN 0.744 nan 8.360 nan 0.000 0.458 75 T N -1.344 113.254 114.554 0.072 0.000 3.054 75 T HA -0.015 4.335 4.350 -0.000 0.000 0.259 75 T C 0.470 175.202 174.700 0.054 0.000 1.092 75 T CA -0.064 62.066 62.100 0.050 0.000 1.121 75 T CB -0.039 68.847 68.868 0.031 0.000 0.912 75 T HN -0.098 nan 8.240 nan 0.000 0.489 76 D N 2.723 123.177 120.400 0.090 0.000 2.425 76 D HA 0.243 4.883 4.640 -0.000 0.000 0.247 76 D C -0.312 176.020 176.300 0.053 0.000 1.147 76 D CA 0.529 54.546 54.000 0.027 0.000 0.879 76 D CB 1.204 42.049 40.800 0.075 0.000 1.179 76 D HN 0.214 nan 8.370 nan 0.000 0.456 77 T N 2.357 116.855 114.554 -0.093 0.000 2.823 77 T HA 0.413 4.763 4.350 -0.000 0.000 0.279 77 T C -0.543 174.072 174.700 -0.141 0.000 0.998 77 T CA -0.442 61.675 62.100 0.028 0.000 0.994 77 T CB 0.537 69.429 68.868 0.039 0.000 0.960 77 T HN 0.125 nan 8.240 nan 0.000 0.448 78 Y N 0.857 121.351 120.300 0.323 0.000 2.485 78 Y HA 0.728 5.278 4.550 0.001 0.000 0.345 78 Y C 0.246 176.271 175.900 0.208 0.000 0.998 78 Y CA -0.856 57.366 58.100 0.203 0.000 1.059 78 Y CB 2.001 40.513 38.460 0.086 0.000 1.234 78 Y HN 0.850 nan 8.280 nan 0.000 0.461 79 A N 0.616 123.555 122.820 0.199 0.000 2.602 79 A HA 0.739 5.058 4.320 -0.000 0.000 0.290 79 A C -1.902 175.638 177.584 -0.074 0.000 1.114 79 A CA -0.735 51.307 52.037 0.009 0.000 0.683 79 A CB 1.310 20.212 19.000 -0.163 0.000 1.281 79 A HN 0.812 nan 8.150 nan 0.000 0.416 80 c N 0.453 118.962 118.600 -0.153 0.000 2.431 80 c HA 0.843 5.412 4.570 -0.000 0.000 0.321 80 c C -0.239 173.753 174.090 -0.164 0.000 1.202 80 c CA -0.432 55.815 56.329 -0.137 0.000 1.398 80 c CB 0.523 42.963 42.510 -0.117 0.000 2.047 80 c HN 0.945 nan 8.230 nan 0.000 0.465 81 R N 4.494 124.912 120.500 -0.136 0.000 2.437 81 R HA 0.817 5.157 4.340 -0.000 0.000 0.310 81 R C -1.745 174.484 176.300 -0.118 0.000 0.955 81 R CA -0.309 55.714 56.100 -0.128 0.000 0.851 81 R CB 1.412 31.650 30.300 -0.103 0.000 1.161 81 R HN 0.605 nan 8.270 nan 0.000 0.446 82 V N 4.460 124.302 119.914 -0.119 0.000 2.540 82 V HA 0.417 4.537 4.120 -0.000 0.000 0.302 82 V C -0.543 175.489 176.094 -0.103 0.000 1.035 82 V CA -0.837 61.381 62.300 -0.137 0.000 0.873 82 V CB 1.888 33.605 31.823 -0.177 0.000 0.992 82 V HN 0.710 nan 8.190 nan 0.000 0.428 83 K N 3.685 124.023 120.400 -0.103 0.000 2.323 83 K HA 0.578 4.898 4.320 -0.000 0.000 0.259 83 K C -1.107 175.471 176.600 -0.037 0.000 0.947 83 K CA -0.589 55.661 56.287 -0.062 0.000 0.819 83 K CB 0.910 33.372 32.500 -0.063 0.000 1.109 83 K HN 0.905 nan 8.250 nan 0.000 0.429 84 H N 2.149 121.149 119.070 -0.117 0.000 3.046 84 H HA 0.099 4.655 4.556 -0.000 0.000 0.361 84 H C -0.441 174.870 175.328 -0.028 0.000 1.235 84 H CA -0.488 55.498 56.048 -0.105 0.000 1.146 84 H CB 2.106 31.768 29.762 -0.166 0.000 1.859 84 H HN 0.644 nan 8.280 nan 0.000 0.548 85 D N 1.421 121.491 120.400 -0.549 0.000 2.263 85 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 85 D C 1.820 178.050 176.300 -0.116 0.000 0.971 85 D CA 1.635 55.466 54.000 -0.282 0.000 0.867 85 D CB 0.078 40.710 40.800 -0.280 0.000 0.929 85 D HN 0.534 nan 8.370 nan 0.000 0.492 86 S N -0.970 114.737 115.700 0.012 0.000 2.555 86 S HA -0.004 4.466 4.470 -0.000 0.000 0.230 86 S C 0.826 175.485 174.600 0.098 0.000 0.978 86 S CA 0.091 58.381 58.200 0.149 0.000 0.934 86 S CB -0.129 63.259 63.200 0.313 0.000 0.766 86 S HN 0.108 nan 8.310 nan 0.000 0.533 87 M N 0.284 119.927 119.600 0.070 0.000 2.327 87 M HA 0.615 5.095 4.480 -0.000 0.000 0.298 87 M C 0.757 177.068 176.300 0.018 0.000 1.065 87 M CA -0.465 54.861 55.300 0.042 0.000 0.916 87 M CB 2.118 34.743 32.600 0.041 0.000 1.630 87 M HN 0.008 nan 8.290 nan 0.000 0.442 88 A N 1.866 124.694 122.820 0.014 0.000 1.969 88 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 88 A C 0.458 178.043 177.584 0.003 0.000 1.169 88 A CA 1.359 53.399 52.037 0.006 0.000 0.635 88 A CB -0.060 18.944 19.000 0.007 0.000 0.810 88 A HN 0.851 nan 8.150 nan 0.000 0.445 89 E N -0.729 119.473 120.200 0.005 0.000 2.288 89 E HA 0.470 4.820 4.350 -0.000 0.000 0.268 89 E C -2.822 173.776 176.600 -0.004 0.000 0.885 89 E CA -2.368 54.032 56.400 0.002 0.000 0.767 89 E CB 1.496 31.199 29.700 0.006 0.000 1.220 89 E HN 0.027 nan 8.360 nan 0.000 0.427 90 P HA -0.008 nan 4.420 nan 0.000 0.267 90 P C -1.104 176.180 177.300 -0.028 0.000 1.200 90 P CA -0.011 63.074 63.100 -0.026 0.000 0.772 90 P CB 0.449 32.129 31.700 -0.033 0.000 0.855 91 K N 1.282 121.655 120.400 -0.045 0.000 2.244 91 K HA 0.462 4.782 4.320 -0.000 0.000 0.260 91 K C -0.933 175.612 176.600 -0.092 0.000 0.951 91 K CA -0.377 55.881 56.287 -0.049 0.000 0.826 91 K CB 0.787 33.263 32.500 -0.040 0.000 1.108 91 K HN 0.321 nan 8.250 nan 0.000 0.433 92 T N 2.902 117.387 114.554 -0.115 0.000 2.779 92 T HA 0.341 4.691 4.350 -0.000 0.000 0.280 92 T C -0.953 173.553 174.700 -0.325 0.000 0.987 92 T CA -0.610 61.336 62.100 -0.257 0.000 0.966 92 T CB 1.368 70.031 68.868 -0.340 0.000 0.933 92 T HN 0.266 nan 8.240 nan 0.000 0.442 93 V N 4.153 123.872 119.914 -0.325 0.000 2.459 93 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 93 V C -1.002 174.895 176.094 -0.328 0.000 1.029 93 V CA -0.921 61.245 62.300 -0.223 0.000 0.874 93 V CB 0.969 32.764 31.823 -0.046 0.000 0.985 93 V HN 0.797 nan 8.190 nan 0.000 0.438 94 Y N 2.077 122.438 120.300 0.102 0.000 2.334 94 Y HA 0.336 4.886 4.550 -0.000 0.000 0.328 94 Y C -0.015 176.023 175.900 0.230 0.000 1.130 94 Y CA -0.385 57.804 58.100 0.148 0.000 1.163 94 Y CB 0.914 39.436 38.460 0.103 0.000 1.207 94 Y HN 0.728 nan 8.280 nan 0.000 0.471 95 W N 4.795 126.213 121.300 0.198 0.000 2.381 95 W HA 0.126 4.786 4.660 -0.001 0.000 0.321 95 W C -0.534 176.093 176.519 0.179 0.000 1.407 95 W CA -0.671 56.769 57.345 0.158 0.000 1.274 95 W CB 0.305 29.849 29.460 0.141 0.000 1.310 95 W HN 0.410 nan 8.180 nan 0.000 0.551 96 D N 5.801 126.131 120.400 -0.117 0.000 2.472 96 D HA 0.193 4.833 4.640 -0.000 0.000 0.234 96 D C 1.209 177.218 176.300 -0.484 0.000 1.088 96 D CA -0.271 53.586 54.000 -0.238 0.000 0.882 96 D CB 0.570 41.352 40.800 -0.032 0.000 1.037 96 D HN 0.529 nan 8.370 nan 0.000 0.520 97 R N 1.505 121.528 120.500 -0.794 0.000 2.170 97 R HA -0.097 4.243 4.340 -0.000 0.000 0.242 97 R C 0.445 176.597 176.300 -0.247 0.000 1.145 97 R CA 1.170 56.852 56.100 -0.695 0.000 0.984 97 R CB 0.274 30.205 30.300 -0.616 0.000 0.869 97 R HN 0.412 nan 8.270 nan 0.000 0.455 98 D N -0.241 120.053 120.400 -0.177 0.000 2.349 98 D HA 0.008 4.648 4.640 -0.000 0.000 0.214 98 D C 0.850 177.127 176.300 -0.038 0.000 1.063 98 D CA -0.000 53.952 54.000 -0.080 0.000 0.847 98 D CB 0.179 40.938 40.800 -0.069 0.000 0.933 98 D HN 0.207 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.581 119.600 -0.031 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.307 55.300 0.012 0.000 0.988 99 M CB 0.000 32.627 32.600 0.045 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411