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 1mwa_1_L 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 0.000 176.148 176.117 0.052 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.013 38.000 0.022 0.000 1.214 2 Q N 1.312 121.179 119.800 0.111 0.000 2.266 2 Q HA 0.627 4.967 4.340 -0.000 0.000 0.261 2 Q C -1.392 174.727 176.000 0.199 0.000 0.985 2 Q CA -0.887 55.044 55.803 0.214 0.000 0.873 2 Q CB 2.694 31.561 28.738 0.216 0.000 1.306 2 Q HN 0.270 nan 8.270 nan 0.000 0.447 3 K N 0.877 121.435 120.400 0.263 0.000 2.259 3 K HA 0.403 4.723 4.320 -0.000 0.000 0.252 3 K C -0.789 175.914 176.600 0.173 0.000 0.936 3 K CA -0.625 55.777 56.287 0.191 0.000 0.810 3 K CB 2.026 34.636 32.500 0.184 0.000 1.143 3 K HN 0.435 nan 8.250 nan 0.000 0.427 4 T N 4.786 119.413 114.554 0.122 0.000 2.870 4 T HA 0.148 4.498 4.350 -0.000 0.000 0.300 4 T C -2.251 172.485 174.700 0.060 0.000 0.989 4 T CA -1.037 61.113 62.100 0.085 0.000 1.139 4 T CB 0.520 69.431 68.868 0.072 0.000 0.920 4 T HN 0.348 nan 8.240 nan 0.000 0.537 5 P HA 0.175 nan 4.420 nan 0.000 0.275 5 P C -0.806 176.508 177.300 0.023 0.000 1.227 5 P CA -0.635 62.478 63.100 0.022 0.000 0.781 5 P CB 0.770 32.356 31.700 -0.190 0.000 0.906 6 Q N 2.156 121.983 119.800 0.044 0.000 2.245 6 Q HA 0.567 4.907 4.340 -0.000 0.000 0.256 6 Q C 0.073 176.084 176.000 0.018 0.000 0.942 6 Q CA -0.547 55.272 55.803 0.028 0.000 0.896 6 Q CB 1.796 30.548 28.738 0.023 0.000 1.272 6 Q HN 0.481 nan 8.270 nan 0.000 0.442 7 I N 0.909 121.503 120.570 0.040 0.000 2.689 7 I HA 0.409 4.579 4.170 -0.000 0.000 0.299 7 I C -0.260 175.934 176.117 0.128 0.000 1.059 7 I CA -0.776 60.562 61.300 0.064 0.000 1.055 7 I CB 2.144 40.170 38.000 0.044 0.000 1.243 7 I HN 0.262 nan 8.210 nan 0.000 0.425 8 Q N 3.710 123.636 119.800 0.209 0.000 2.271 8 Q HA 0.530 4.870 4.340 -0.000 0.000 0.268 8 Q C -1.657 174.555 176.000 0.354 0.000 1.021 8 Q CA -0.621 55.371 55.803 0.316 0.000 0.802 8 Q CB 3.539 32.525 28.738 0.414 0.000 1.282 8 Q HN 0.427 nan 8.270 nan 0.000 0.431 9 V N 4.426 124.535 119.914 0.326 0.000 2.417 9 V HA 0.629 4.749 4.120 -0.000 0.000 0.291 9 V C -0.955 175.393 176.094 0.423 0.000 1.024 9 V CA -0.471 61.964 62.300 0.224 0.000 0.861 9 V CB 0.425 32.388 31.823 0.233 0.000 0.985 9 V HN 0.747 nan 8.190 nan 0.000 0.436 10 Y N 1.853 122.276 120.300 0.205 0.000 2.788 10 Y HA 0.788 5.338 4.550 -0.000 0.000 0.335 10 Y C -0.398 175.518 175.900 0.027 0.000 1.287 10 Y CA -1.140 57.128 58.100 0.279 0.000 1.068 10 Y CB 1.101 39.680 38.460 0.198 0.000 1.340 10 Y HN 0.526 nan 8.280 nan 0.000 0.449 11 S N 0.012 115.858 115.700 0.244 0.000 2.607 11 S HA 0.535 5.005 4.470 -0.000 0.000 0.303 11 S C 0.455 175.127 174.600 0.119 0.000 1.086 11 S CA -0.641 57.581 58.200 0.037 0.000 0.995 11 S CB 2.488 65.789 63.200 0.167 0.000 1.084 11 S HN 0.956 nan 8.310 nan 0.000 0.507 12 R N 0.651 121.105 120.500 -0.078 0.000 2.082 12 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 12 R C 0.409 176.556 176.300 -0.254 0.000 1.136 12 R CA 1.692 57.640 56.100 -0.254 0.000 0.935 12 R CB -0.290 29.662 30.300 -0.580 0.000 0.842 12 R HN 0.795 nan 8.270 nan 0.000 0.430 13 H N -0.981 118.147 119.070 0.097 0.000 2.595 13 H HA 0.323 4.879 4.556 -0.000 0.000 0.346 13 H C -2.241 173.153 175.328 0.110 0.000 1.181 13 H CA -2.954 53.143 56.048 0.082 0.000 1.242 13 H CB 0.492 30.282 29.762 0.047 0.000 1.652 13 H HN -0.008 nan 8.280 nan 0.000 0.548 14 P HA -0.019 nan 4.420 nan 0.000 0.258 14 P C -2.237 175.163 177.300 0.166 0.000 1.187 14 P CA -0.564 62.637 63.100 0.169 0.000 0.767 14 P CB -0.350 31.418 31.700 0.114 0.000 0.770 15 P HA 0.003 nan 4.420 nan 0.000 0.262 15 P C -0.375 176.998 177.300 0.121 0.000 1.199 15 P CA 0.750 63.979 63.100 0.215 0.000 0.763 15 P CB 0.844 32.799 31.700 0.425 0.000 0.790 16 E N 2.723 122.951 120.200 0.047 0.000 2.241 16 E HA 0.201 4.551 4.350 -0.000 0.000 0.263 16 E C -0.483 176.108 176.600 -0.014 0.000 0.882 16 E CA -0.916 55.496 56.400 0.021 0.000 0.769 16 E CB 1.230 30.934 29.700 0.006 0.000 1.185 16 E HN 0.364 nan 8.360 nan 0.000 0.415 17 N N 0.848 119.555 118.700 0.012 0.000 2.454 17 N HA 0.063 4.803 4.740 -0.000 0.000 0.260 17 N C 1.010 176.508 175.510 -0.019 0.000 1.218 17 N CA 1.376 54.427 53.050 0.003 0.000 0.904 17 N CB 0.948 39.453 38.487 0.030 0.000 1.065 17 N HN 0.892 nan 8.380 nan 0.000 0.462 18 G N 0.695 109.473 108.800 -0.036 0.000 2.205 18 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.261 18 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.261 18 G C -0.152 174.718 174.900 -0.050 0.000 0.980 18 G CA 0.238 45.319 45.100 -0.033 0.000 0.632 18 G HN 0.493 nan 8.290 nan 0.000 0.533 19 K N 0.795 121.150 120.400 -0.075 0.000 2.221 19 K HA 0.530 4.850 4.320 -0.000 0.000 0.258 19 K C -2.764 173.766 176.600 -0.117 0.000 0.944 19 K CA -2.240 54.003 56.287 -0.074 0.000 0.823 19 K CB 1.946 34.414 32.500 -0.052 0.000 1.113 19 K HN -0.020 nan 8.250 nan 0.000 0.431 20 P HA 0.109 nan 4.420 nan 0.000 0.266 20 P C -0.324 176.957 177.300 -0.031 0.000 1.195 20 P CA 0.240 63.303 63.100 -0.061 0.000 0.768 20 P CB 0.537 32.231 31.700 -0.010 0.000 0.838 21 N N 1.754 120.445 118.700 -0.015 0.000 3.106 21 N HA 0.431 5.171 4.740 -0.000 0.000 0.253 21 N C -1.835 173.858 175.510 0.304 0.000 1.506 21 N CA -0.403 52.723 53.050 0.125 0.000 0.876 21 N CB 1.332 39.816 38.487 -0.006 0.000 1.452 21 N HN 0.026 nan 8.380 nan 0.000 0.542 22 I N 1.961 122.667 120.570 0.227 0.000 2.436 22 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 22 I C -0.217 175.733 176.117 -0.279 0.000 1.010 22 I CA -0.504 60.810 61.300 0.024 0.000 1.098 22 I CB 1.438 39.384 38.000 -0.089 0.000 1.266 22 I HN 0.399 nan 8.210 nan 0.000 0.434 23 L N 6.692 127.445 121.223 -0.782 0.000 2.264 23 L HA 0.379 4.719 4.340 -0.000 0.000 0.289 23 L C -0.272 176.216 176.870 -0.637 0.000 1.044 23 L CA -0.294 53.846 54.840 -1.166 0.000 0.807 23 L CB 0.705 41.702 42.059 -1.770 0.000 1.192 23 L HN 0.563 nan 8.230 nan 0.000 0.425 24 N N 2.947 121.259 118.700 -0.647 0.000 2.466 24 N HA 0.356 5.096 4.740 -0.000 0.000 0.294 24 N C -1.087 174.113 175.510 -0.516 0.000 1.129 24 N CA -0.299 52.396 53.050 -0.591 0.000 0.931 24 N CB 2.074 39.986 38.487 -0.959 0.000 1.193 24 N HN 0.506 nan 8.380 nan 0.000 0.500 25 c N 3.521 121.974 118.600 -0.246 0.000 2.789 25 c HA 0.352 4.922 4.570 -0.000 0.000 0.324 25 c C -1.196 172.958 174.090 0.107 0.000 1.042 25 c CA -0.778 55.505 56.329 -0.076 0.000 1.396 25 c CB -1.474 40.997 42.510 -0.065 0.000 1.870 25 c HN 0.636 nan 8.230 nan 0.000 0.470 26 Y N 5.212 125.546 120.300 0.058 0.000 2.350 26 Y HA 0.658 5.208 4.550 -0.000 0.000 0.340 26 Y C -0.426 175.574 175.900 0.167 0.000 1.006 26 Y CA -0.347 57.853 58.100 0.167 0.000 1.166 26 Y CB 1.202 39.841 38.460 0.298 0.000 1.168 26 Y HN 0.512 nan 8.280 nan 0.000 0.502 27 V N 6.722 126.628 119.914 -0.013 0.000 2.444 27 V HA 0.581 4.701 4.120 -0.000 0.000 0.294 27 V C -0.073 176.045 176.094 0.039 0.000 1.022 27 V CA -0.385 61.910 62.300 -0.009 0.000 0.850 27 V CB 1.343 33.182 31.823 0.026 0.000 0.992 27 V HN 0.911 nan 8.190 nan 0.000 0.426 28 T N 0.692 115.253 114.554 0.011 0.000 2.693 28 T HA 0.481 4.831 4.350 -0.000 0.000 0.278 28 T C -0.300 174.498 174.700 0.163 0.000 0.994 28 T CA -0.608 61.510 62.100 0.030 0.000 1.033 28 T CB 1.578 70.308 68.868 -0.229 0.000 1.342 28 T HN 0.418 nan 8.240 nan 0.000 0.538 29 Q N -0.317 119.517 119.800 0.057 0.000 2.435 29 Q HA -0.166 4.174 4.340 -0.000 0.000 0.286 29 Q C -0.491 175.604 176.000 0.160 0.000 1.229 29 Q CA 0.826 56.676 55.803 0.079 0.000 0.884 29 Q CB -2.666 26.110 28.738 0.063 0.000 1.245 29 Q HN 0.780 nan 8.270 nan 0.000 0.488 30 F N -2.154 117.843 119.950 0.078 0.000 2.538 30 F HA 0.869 5.396 4.527 -0.000 0.000 0.325 30 F C -0.109 175.842 175.800 0.252 0.000 1.066 30 F CA -1.193 56.807 58.000 -0.001 0.000 0.946 30 F CB 1.906 40.700 39.000 -0.343 0.000 1.199 30 F HN 0.045 nan 8.300 nan 0.000 0.473 31 H N 1.460 120.733 119.070 0.338 0.000 3.129 31 H HA 0.366 4.922 4.556 -0.000 0.000 0.342 31 H C -3.216 172.379 175.328 0.445 0.000 1.092 31 H CA -1.764 54.519 56.048 0.391 0.000 1.310 31 H CB 2.945 32.899 29.762 0.321 0.000 1.932 31 H HN 0.420 nan 8.280 nan 0.000 0.507 32 P HA 0.085 nan 4.420 nan 0.000 0.272 32 P C -1.982 175.290 177.300 -0.047 0.000 1.254 32 P CA -0.946 62.222 63.100 0.113 0.000 0.795 32 P CB 0.590 32.348 31.700 0.097 0.000 1.022 33 P HA -0.120 nan 4.420 nan 0.000 0.225 33 P C 0.330 177.611 177.300 -0.032 0.000 1.156 33 P CA 1.226 63.884 63.100 -0.737 0.000 0.787 33 P CB -0.252 30.726 31.700 -1.202 0.000 0.802 34 H N 0.632 119.662 119.070 -0.067 0.000 2.897 34 H HA 0.426 4.982 4.556 -0.000 0.000 0.347 34 H C -0.113 175.260 175.328 0.074 0.000 1.068 34 H CA 0.544 56.579 56.048 -0.021 0.000 1.426 34 H CB -0.194 29.524 29.762 -0.073 0.000 1.410 34 H HN -0.024 nan 8.280 nan 0.000 0.597 35 I N 2.979 123.186 120.570 -0.605 0.000 2.763 35 I HA 0.146 4.316 4.170 -0.000 0.000 0.292 35 I C -1.641 174.200 176.117 -0.460 0.000 1.610 35 I CA -0.518 60.508 61.300 -0.456 0.000 1.002 35 I CB 1.572 39.303 38.000 -0.448 0.000 1.416 35 I HN 0.732 nan 8.210 nan 0.000 0.479 36 E N 7.268 127.266 120.200 -0.336 0.000 2.165 36 E HA 0.575 4.925 4.350 -0.000 0.000 0.266 36 E C -1.648 174.847 176.600 -0.174 0.000 0.889 36 E CA -0.627 55.641 56.400 -0.220 0.000 0.756 36 E CB 1.506 31.108 29.700 -0.163 0.000 1.131 36 E HN 0.484 nan 8.360 nan 0.000 0.411 37 I N 4.576 125.063 120.570 -0.140 0.000 2.411 37 I HA 0.228 4.398 4.170 -0.000 0.000 0.284 37 I C -0.461 175.601 176.117 -0.092 0.000 1.012 37 I CA -0.561 60.668 61.300 -0.118 0.000 1.119 37 I CB 1.602 39.541 38.000 -0.103 0.000 1.261 37 I HN 0.396 nan 8.210 nan 0.000 0.448 38 Q N 6.981 126.729 119.800 -0.087 0.000 2.353 38 Q HA 0.643 4.983 4.340 -0.000 0.000 0.268 38 Q C -1.081 174.871 176.000 -0.080 0.000 1.045 38 Q CA -0.856 54.900 55.803 -0.078 0.000 0.811 38 Q CB 3.432 32.128 28.738 -0.071 0.000 1.305 38 Q HN 0.566 nan 8.270 nan 0.000 0.447 39 M N 3.096 122.650 119.600 -0.076 0.000 2.336 39 M HA 0.511 4.991 4.480 -0.000 0.000 0.342 39 M C -0.908 175.358 176.300 -0.056 0.000 1.128 39 M CA -0.526 54.731 55.300 -0.071 0.000 1.016 39 M CB 1.226 33.774 32.600 -0.087 0.000 1.665 39 M HN 0.367 nan 8.290 nan 0.000 0.445 40 L N 2.591 123.781 121.223 -0.056 0.000 2.365 40 L HA 0.608 4.948 4.340 -0.000 0.000 0.273 40 L C -0.481 176.334 176.870 -0.093 0.000 1.000 40 L CA -0.778 54.019 54.840 -0.072 0.000 0.819 40 L CB 1.984 43.977 42.059 -0.111 0.000 1.284 40 L HN 0.623 nan 8.230 nan 0.000 0.418 41 K N 2.782 123.098 120.400 -0.139 0.000 2.274 41 K HA 0.308 4.628 4.320 -0.000 0.000 0.262 41 K C -0.145 176.325 176.600 -0.217 0.000 0.961 41 K CA -0.523 55.567 56.287 -0.328 0.000 0.833 41 K CB 0.821 33.181 32.500 -0.234 0.000 1.102 41 K HN 0.591 nan 8.250 nan 0.000 0.436 42 N N 3.258 121.817 118.700 -0.234 0.000 2.702 42 N HA -0.235 4.505 4.740 -0.000 0.000 0.255 42 N C 0.548 176.031 175.510 -0.045 0.000 0.983 42 N CA 1.574 54.569 53.050 -0.091 0.000 0.768 42 N CB -1.189 37.254 38.487 -0.074 0.000 0.918 42 N HN 1.095 nan 8.380 nan 0.000 0.540 43 G N -1.526 107.247 108.800 -0.045 0.000 2.189 43 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.267 43 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.267 43 G C 0.014 174.886 174.900 -0.046 0.000 0.975 43 G CA 1.024 46.104 45.100 -0.034 0.000 0.644 43 G HN 0.544 nan 8.290 nan 0.000 0.537 44 K N 0.903 121.271 120.400 -0.055 0.000 2.274 44 K HA 0.451 4.771 4.320 -0.000 0.000 0.262 44 K C 0.249 176.820 176.600 -0.048 0.000 0.961 44 K CA -0.819 55.441 56.287 -0.044 0.000 0.833 44 K CB 1.415 33.894 32.500 -0.034 0.000 1.102 44 K HN 0.218 nan 8.250 nan 0.000 0.436 45 K N 2.816 123.190 120.400 -0.043 0.000 2.504 45 K HA -0.046 4.274 4.320 -0.000 0.000 0.278 45 K C 0.172 176.753 176.600 -0.032 0.000 1.025 45 K CA 0.393 56.655 56.287 -0.042 0.000 1.093 45 K CB 0.087 32.563 32.500 -0.039 0.000 0.873 45 K HN 0.437 nan 8.250 nan 0.000 0.483 46 I N 4.907 125.459 120.570 -0.030 0.000 2.634 46 I HA -0.045 4.125 4.170 -0.000 0.000 0.284 46 I C -1.094 175.008 176.117 -0.025 0.000 1.124 46 I CA -1.616 59.674 61.300 -0.016 0.000 1.417 46 I CB 0.710 38.705 38.000 -0.009 0.000 1.396 46 I HN 0.501 nan 8.210 nan 0.000 0.571 47 P HA -0.144 nan 4.420 nan 0.000 0.214 47 P C -0.693 176.588 177.300 -0.031 0.000 1.163 47 P CA 1.446 64.534 63.100 -0.020 0.000 0.883 47 P CB 0.121 31.814 31.700 -0.011 0.000 0.788 48 K N -1.287 119.089 120.400 -0.039 0.000 2.640 48 K HA 0.492 4.812 4.320 -0.000 0.000 0.245 48 K C -1.508 175.036 176.600 -0.093 0.000 0.962 48 K CA -0.681 55.571 56.287 -0.057 0.000 0.896 48 K CB 1.587 34.059 32.500 -0.047 0.000 1.147 48 K HN -0.311 nan 8.250 nan 0.000 0.445 49 V N 2.633 122.481 119.914 -0.110 0.000 2.439 49 V HA 0.214 4.334 4.120 -0.000 0.000 0.282 49 V C -0.109 175.862 176.094 -0.205 0.000 1.039 49 V CA -0.638 61.562 62.300 -0.167 0.000 0.913 49 V CB 1.283 33.026 31.823 -0.134 0.000 0.983 49 V HN 0.752 nan 8.190 nan 0.000 0.460 50 E N 4.276 124.254 120.200 -0.369 0.000 2.313 50 E HA 0.414 4.764 4.350 -0.000 0.000 0.276 50 E C -0.486 175.972 176.600 -0.237 0.000 1.031 50 E CA -0.175 56.008 56.400 -0.362 0.000 0.857 50 E CB 0.803 30.122 29.700 -0.635 0.000 1.040 50 E HN 0.411 nan 8.360 nan 0.000 0.408 51 M N 2.228 121.777 119.600 -0.086 0.000 2.227 51 M HA 0.259 4.739 4.480 -0.000 0.000 0.335 51 M C -0.089 176.240 176.300 0.048 0.000 1.053 51 M CA -0.748 54.550 55.300 -0.004 0.000 0.973 51 M CB 1.287 33.886 32.600 -0.002 0.000 1.623 51 M HN 0.558 nan 8.290 nan 0.000 0.434 52 S N 1.900 117.660 115.700 0.100 0.000 2.626 52 S HA 0.322 4.792 4.470 -0.000 0.000 0.257 52 S C -0.233 174.411 174.600 0.074 0.000 1.288 52 S CA -0.567 57.695 58.200 0.103 0.000 0.980 52 S CB 0.519 63.799 63.200 0.134 0.000 0.975 52 S HN 0.603 nan 8.310 nan 0.000 0.577 53 D N 0.202 120.636 120.400 0.057 0.000 2.344 53 D HA 0.284 4.924 4.640 -0.000 0.000 0.244 53 D C -0.102 176.215 176.300 0.028 0.000 1.134 53 D CA 0.035 54.058 54.000 0.039 0.000 0.930 53 D CB 0.363 41.178 40.800 0.026 0.000 1.175 53 D HN 0.474 nan 8.370 nan 0.000 0.437 54 M N 1.211 120.829 119.600 0.031 0.000 2.233 54 M HA 0.301 4.781 4.480 -0.000 0.000 0.355 54 M C -0.823 175.443 176.300 -0.057 0.000 1.191 54 M CA 0.001 55.311 55.300 0.017 0.000 1.101 54 M CB 0.769 33.427 32.600 0.096 0.000 1.592 54 M HN 0.370 nan 8.290 nan 0.000 0.461 55 S N 3.093 118.606 115.700 -0.312 0.000 2.751 55 S HA 0.846 5.316 4.470 -0.000 0.000 0.310 55 S C -1.119 173.215 174.600 -0.443 0.000 1.128 55 S CA -0.665 57.232 58.200 -0.505 0.000 0.931 55 S CB 1.728 64.361 63.200 -0.944 0.000 1.177 55 S HN 0.623 nan 8.310 nan 0.000 0.530 56 F N -1.065 118.628 119.950 -0.429 0.000 2.626 56 F HA 0.882 5.409 4.527 -0.000 0.000 0.311 56 F C -0.439 175.321 175.800 -0.068 0.000 1.088 56 F CA -0.829 56.938 58.000 -0.389 0.000 0.949 56 F CB 0.772 39.248 39.000 -0.875 0.000 1.322 56 F HN 0.423 nan 8.300 nan 0.000 0.461 57 S N 0.803 116.643 115.700 0.233 0.000 2.758 57 S HA 0.312 4.782 4.470 -0.000 0.000 0.292 57 S C 0.915 175.480 174.600 -0.058 0.000 1.131 57 S CA -0.723 57.523 58.200 0.077 0.000 0.997 57 S CB 1.589 64.815 63.200 0.042 0.000 1.111 57 S HN 0.858 nan 8.310 nan 0.000 0.552 58 K N 0.983 121.270 120.400 -0.188 0.000 2.160 58 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 58 K C 0.743 176.982 176.600 -0.602 0.000 1.047 58 K CA 1.967 58.038 56.287 -0.360 0.000 0.930 58 K CB -0.242 32.110 32.500 -0.247 0.000 0.720 58 K HN 0.662 nan 8.250 nan 0.000 0.450 59 D N -1.947 118.225 120.400 -0.380 0.000 2.325 59 D HA -0.096 4.544 4.640 -0.000 0.000 0.225 59 D C -0.211 175.959 176.300 -0.217 0.000 1.096 59 D CA 0.011 53.803 54.000 -0.347 0.000 0.844 59 D CB -0.579 40.157 40.800 -0.106 0.000 0.925 59 D HN 0.528 nan 8.370 nan 0.000 0.513 60 W N -0.152 121.170 121.300 0.038 0.000 1.440 60 W HA -0.291 4.369 4.660 -0.000 0.000 0.242 60 W C 0.346 176.797 176.519 -0.113 0.000 0.991 60 W CA 0.395 57.692 57.345 -0.081 0.000 0.407 60 W CB -2.318 27.069 29.460 -0.121 0.000 1.999 60 W HN 0.200 nan 8.180 nan 0.000 1.219 61 S N 1.116 116.897 115.700 0.135 0.000 2.548 61 S HA 0.571 5.041 4.470 -0.000 0.000 0.277 61 S C -0.209 174.359 174.600 -0.054 0.000 1.315 61 S CA -0.598 57.662 58.200 0.101 0.000 1.050 61 S CB 0.684 63.940 63.200 0.094 0.000 0.918 61 S HN 0.072 nan 8.310 nan 0.000 0.497 62 F N 2.026 121.844 119.950 -0.220 0.000 2.380 62 F HA 0.578 5.105 4.527 -0.000 0.000 0.325 62 F C 0.373 175.871 175.800 -0.504 0.000 1.136 62 F CA -0.596 57.168 58.000 -0.394 0.000 1.171 62 F CB 0.632 39.231 39.000 -0.669 0.000 1.230 62 F HN 0.786 nan 8.300 nan 0.000 0.554 63 Y N 0.220 120.439 120.300 -0.134 0.000 2.625 63 Y HA 0.834 5.384 4.550 -0.000 0.000 0.338 63 Y C -1.450 174.553 175.900 0.172 0.000 1.123 63 Y CA -1.891 56.194 58.100 -0.024 0.000 1.046 63 Y CB 1.732 40.177 38.460 -0.025 0.000 1.299 63 Y HN 0.671 nan 8.280 nan 0.000 0.464 64 I N 1.902 122.733 120.570 0.436 0.000 2.842 64 I HA 0.475 4.645 4.170 -0.000 0.000 0.296 64 I C -2.453 173.906 176.117 0.404 0.000 1.538 64 I CA -0.943 60.569 61.300 0.353 0.000 0.994 64 I CB 2.126 40.301 38.000 0.290 0.000 1.372 64 I HN 0.819 nan 8.210 nan 0.000 0.478 65 L N 6.448 127.876 121.223 0.340 0.000 2.322 65 L HA 0.916 5.256 4.340 -0.000 0.000 0.281 65 L C -0.668 176.314 176.870 0.187 0.000 1.014 65 L CA -0.069 54.954 54.840 0.305 0.000 0.815 65 L CB 1.450 43.662 42.059 0.255 0.000 1.247 65 L HN 0.673 nan 8.230 nan 0.000 0.421 66 A N 3.513 126.410 122.820 0.127 0.000 2.355 66 A HA 0.809 5.129 4.320 -0.000 0.000 0.317 66 A C -1.409 176.187 177.584 0.020 0.000 1.094 66 A CA -0.336 51.719 52.037 0.031 0.000 0.764 66 A CB 0.709 19.698 19.000 -0.019 0.000 1.230 66 A HN 1.001 nan 8.150 nan 0.000 0.448 67 H N -1.007 117.998 119.070 -0.108 0.000 3.037 67 H HA 0.854 5.410 4.556 -0.000 0.000 0.355 67 H C -0.698 174.537 175.328 -0.156 0.000 1.263 67 H CA -0.147 55.797 56.048 -0.173 0.000 1.129 67 H CB 1.651 31.317 29.762 -0.161 0.000 1.861 67 H HN 0.707 nan 8.280 nan 0.000 0.546 68 T N -0.679 113.793 114.554 -0.136 0.000 2.894 68 T HA 0.393 4.743 4.350 -0.000 0.000 0.309 68 T C -0.874 173.793 174.700 -0.054 0.000 1.208 68 T CA -1.217 60.803 62.100 -0.133 0.000 1.016 68 T CB 1.861 70.636 68.868 -0.156 0.000 1.192 68 T HN 0.866 nan 8.240 nan 0.000 0.491 69 E N 1.923 122.141 120.200 0.030 0.000 2.313 69 E HA 0.597 4.947 4.350 -0.000 0.000 0.276 69 E C -0.808 175.901 176.600 0.182 0.000 1.031 69 E CA -0.902 55.561 56.400 0.105 0.000 0.857 69 E CB 0.690 30.444 29.700 0.091 0.000 1.040 69 E HN 0.631 nan 8.360 nan 0.000 0.408 70 F N -1.027 118.854 119.950 -0.114 0.000 2.686 70 F HA 0.553 5.080 4.527 -0.000 0.000 0.311 70 F C -1.523 174.206 175.800 -0.118 0.000 1.128 70 F CA -1.634 56.284 58.000 -0.137 0.000 0.946 70 F CB 1.447 40.256 39.000 -0.318 0.000 1.336 70 F HN 0.202 nan 8.300 nan 0.000 0.457 71 T N 4.167 118.555 114.554 -0.277 0.000 2.991 71 T HA 0.422 4.772 4.350 -0.000 0.000 0.347 71 T C -2.888 171.589 174.700 -0.372 0.000 1.122 71 T CA -1.000 60.886 62.100 -0.357 0.000 1.062 71 T CB 1.137 69.934 68.868 -0.120 0.000 1.043 71 T HN 0.499 nan 8.240 nan 0.000 0.491 72 P HA 0.193 nan 4.420 nan 0.000 0.271 72 P C 0.368 177.655 177.300 -0.022 0.000 1.216 72 P CA -0.167 62.768 63.100 -0.276 0.000 0.771 72 P CB 1.033 32.509 31.700 -0.375 0.000 0.864 73 T N -0.645 113.979 114.554 0.116 0.000 3.210 73 T HA 0.166 4.516 4.350 -0.000 0.000 0.290 73 T C 1.111 175.885 174.700 0.123 0.000 1.229 73 T CA -0.112 62.045 62.100 0.096 0.000 0.920 73 T CB 0.330 69.254 68.868 0.094 0.000 2.279 73 T HN 0.470 nan 8.240 nan 0.000 0.552 74 E N -0.046 120.214 120.200 0.100 0.000 2.290 74 E HA 0.026 4.376 4.350 -0.000 0.000 0.197 74 E C 1.583 178.244 176.600 0.101 0.000 0.948 74 E CA 0.816 57.270 56.400 0.091 0.000 0.895 74 E CB 0.318 30.052 29.700 0.056 0.000 0.865 74 E HN 0.813 nan 8.360 nan 0.000 0.486 75 T N -1.343 113.271 114.554 0.099 0.000 3.044 75 T HA 0.169 4.519 4.350 -0.000 0.000 0.260 75 T C 0.333 175.097 174.700 0.107 0.000 1.019 75 T CA -0.530 61.623 62.100 0.088 0.000 0.921 75 T CB 0.222 69.124 68.868 0.056 0.000 1.053 75 T HN -0.113 nan 8.240 nan 0.000 0.533 76 D N 3.607 124.096 120.400 0.149 0.000 2.368 76 D HA 0.311 4.951 4.640 -0.000 0.000 0.240 76 D C 0.255 176.660 176.300 0.175 0.000 1.169 76 D CA 0.559 54.628 54.000 0.116 0.000 0.906 76 D CB 1.342 42.231 40.800 0.147 0.000 1.187 76 D HN 0.469 nan 8.370 nan 0.000 0.435 77 T N -0.978 113.588 114.554 0.020 0.000 2.848 77 T HA 0.569 4.919 4.350 -0.000 0.000 0.285 77 T C -0.853 173.820 174.700 -0.045 0.000 0.995 77 T CA -0.815 61.387 62.100 0.169 0.000 0.970 77 T CB 0.667 69.663 68.868 0.214 0.000 0.976 77 T HN 0.164 nan 8.240 nan 0.000 0.441 78 Y N 0.875 121.393 120.300 0.363 0.000 2.446 78 Y HA 0.787 5.337 4.550 -0.000 0.000 0.345 78 Y C 0.302 176.295 175.900 0.156 0.000 0.984 78 Y CA -0.832 57.385 58.100 0.196 0.000 1.058 78 Y CB 2.319 40.834 38.460 0.091 0.000 1.220 78 Y HN 1.183 nan 8.280 nan 0.000 0.455 79 A N 0.837 123.702 122.820 0.076 0.000 2.594 79 A HA 0.749 5.069 4.320 -0.000 0.000 0.291 79 A C -1.800 175.731 177.584 -0.087 0.000 1.105 79 A CA -0.737 51.231 52.037 -0.116 0.000 0.694 79 A CB 1.342 20.006 19.000 -0.560 0.000 1.291 79 A HN 0.818 nan 8.150 nan 0.000 0.410 80 c N 0.655 119.198 118.600 -0.095 0.000 2.396 80 c HA 0.823 5.393 4.570 -0.000 0.000 0.321 80 c C -0.173 173.861 174.090 -0.095 0.000 1.233 80 c CA -0.476 55.806 56.329 -0.078 0.000 1.440 80 c CB 0.587 43.071 42.510 -0.043 0.000 2.110 80 c HN 0.896 nan 8.230 nan 0.000 0.473 81 R N 4.258 124.700 120.500 -0.096 0.000 2.360 81 R HA 0.699 5.038 4.340 -0.000 0.000 0.318 81 R C -0.963 175.284 176.300 -0.087 0.000 0.950 81 R CA -0.323 55.723 56.100 -0.091 0.000 0.837 81 R CB 1.360 31.604 30.300 -0.092 0.000 1.165 81 R HN 0.757 nan 8.270 nan 0.000 0.458 82 V N 1.732 121.595 119.914 -0.085 0.000 2.448 82 V HA 0.608 4.728 4.120 -0.000 0.000 0.295 82 V C -0.997 175.043 176.094 -0.089 0.000 1.025 82 V CA -0.917 61.316 62.300 -0.111 0.000 0.859 82 V CB 1.558 33.293 31.823 -0.147 0.000 0.988 82 V HN 0.673 nan 8.190 nan 0.000 0.431 83 K N 4.078 124.419 120.400 -0.098 0.000 2.235 83 K HA 0.602 4.922 4.320 -0.000 0.000 0.266 83 K C -0.944 175.626 176.600 -0.051 0.000 0.980 83 K CA -0.337 55.912 56.287 -0.064 0.000 0.849 83 K CB 0.742 33.201 32.500 -0.068 0.000 1.098 83 K HN 1.070 nan 8.250 nan 0.000 0.445 84 H N 2.927 121.923 119.070 -0.124 0.000 3.038 84 H HA 0.183 4.739 4.556 -0.000 0.000 0.362 84 H C -0.555 174.756 175.328 -0.028 0.000 1.167 84 H CA -0.436 55.543 56.048 -0.114 0.000 1.197 84 H CB 1.902 31.567 29.762 -0.162 0.000 1.840 84 H HN 0.727 nan 8.280 nan 0.000 0.540 85 D N 1.906 121.992 120.400 -0.524 0.000 2.357 85 D HA -0.139 4.501 4.640 -0.000 0.000 0.216 85 D C 1.704 177.948 176.300 -0.094 0.000 0.973 85 D CA 1.505 55.348 54.000 -0.263 0.000 0.912 85 D CB 0.157 40.804 40.800 -0.254 0.000 0.900 85 D HN 0.535 nan 8.370 nan 0.000 0.501 86 S N -1.005 114.743 115.700 0.079 0.000 2.527 86 S HA 0.036 4.505 4.470 -0.000 0.000 0.222 86 S C 0.906 175.589 174.600 0.139 0.000 0.985 86 S CA -0.061 58.272 58.200 0.221 0.000 0.921 86 S CB 0.114 63.569 63.200 0.426 0.000 0.772 86 S HN 0.072 nan 8.310 nan 0.000 0.529 87 M N 0.583 120.246 119.600 0.105 0.000 2.465 87 M HA 0.610 5.090 4.480 -0.000 0.000 0.316 87 M C 0.750 177.069 176.300 0.032 0.000 1.121 87 M CA -0.470 54.868 55.300 0.063 0.000 0.934 87 M CB 2.102 34.737 32.600 0.059 0.000 1.692 87 M HN 0.085 nan 8.290 nan 0.000 0.444 88 A N 1.064 123.899 122.820 0.025 0.000 2.067 88 A HA 0.103 4.423 4.320 -0.000 0.000 0.217 88 A C 0.434 178.025 177.584 0.010 0.000 1.156 88 A CA 1.053 53.099 52.037 0.015 0.000 0.683 88 A CB 0.157 19.166 19.000 0.015 0.000 0.808 88 A HN 0.745 nan 8.150 nan 0.000 0.455 89 E N 0.192 120.400 120.200 0.013 0.000 2.272 89 E HA 0.385 4.735 4.350 -0.000 0.000 0.269 89 E C -2.975 173.628 176.600 0.006 0.000 0.877 89 E CA -2.421 53.984 56.400 0.008 0.000 0.755 89 E CB 1.579 31.286 29.700 0.012 0.000 1.192 89 E HN 0.107 nan 8.360 nan 0.000 0.422 90 P HA 0.110 nan 4.420 nan 0.000 0.271 90 P C -0.469 176.824 177.300 -0.012 0.000 1.218 90 P CA -0.206 62.885 63.100 -0.014 0.000 0.780 90 P CB 1.190 32.873 31.700 -0.027 0.000 0.901 91 K N 1.225 121.615 120.400 -0.017 0.000 2.159 91 K HA 0.418 4.738 4.320 -0.000 0.000 0.266 91 K C -0.397 176.186 176.600 -0.028 0.000 0.975 91 K CA -0.465 55.817 56.287 -0.009 0.000 0.865 91 K CB 0.860 33.360 32.500 -0.000 0.000 1.087 91 K HN 0.526 nan 8.250 nan 0.000 0.446 92 T N 0.811 115.351 114.554 -0.024 0.000 2.809 92 T HA 0.440 4.790 4.350 -0.000 0.000 0.284 92 T C -0.970 173.709 174.700 -0.035 0.000 0.992 92 T CA -0.704 61.350 62.100 -0.077 0.000 0.957 92 T CB 1.058 69.840 68.868 -0.143 0.000 0.942 92 T HN 0.176 nan 8.240 nan 0.000 0.439 93 V N 5.654 125.551 119.914 -0.029 0.000 2.409 93 V HA 0.433 4.553 4.120 -0.000 0.000 0.291 93 V C -0.791 175.358 176.094 0.091 0.000 1.020 93 V CA -1.003 61.344 62.300 0.080 0.000 0.848 93 V CB 0.631 32.509 31.823 0.092 0.000 0.990 93 V HN 0.883 nan 8.190 nan 0.000 0.430 94 Y N 2.202 122.567 120.300 0.108 0.000 2.300 94 Y HA 0.311 4.861 4.550 -0.000 0.000 0.328 94 Y C 0.172 176.209 175.900 0.228 0.000 1.270 94 Y CA -0.143 58.054 58.100 0.161 0.000 1.352 94 Y CB 0.656 39.192 38.460 0.126 0.000 1.286 94 Y HN 0.764 nan 8.280 nan 0.000 0.536 95 W N 3.724 125.187 121.300 0.273 0.000 2.238 95 W HA 0.255 4.915 4.660 0.000 0.000 0.321 95 W C -0.867 175.775 176.519 0.204 0.000 1.293 95 W CA -0.696 56.771 57.345 0.203 0.000 1.204 95 W CB 0.574 30.150 29.460 0.193 0.000 1.167 95 W HN 0.375 nan 8.180 nan 0.000 0.553 96 D N 5.387 125.554 120.400 -0.389 0.000 2.471 96 D HA 0.162 4.802 4.640 -0.000 0.000 0.245 96 D C 1.100 176.911 176.300 -0.814 0.000 1.116 96 D CA -0.464 53.245 54.000 -0.485 0.000 0.853 96 D CB 1.179 41.879 40.800 -0.166 0.000 1.123 96 D HN 0.652 nan 8.370 nan 0.000 0.540 97 R N 2.065 121.909 120.500 -1.092 0.000 2.159 97 R HA -0.077 4.263 4.340 -0.000 0.000 0.237 97 R C 0.305 176.467 176.300 -0.230 0.000 1.131 97 R CA 1.012 56.674 56.100 -0.730 0.000 0.982 97 R CB -0.033 29.953 30.300 -0.524 0.000 0.868 97 R HN 0.225 nan 8.270 nan 0.000 0.453 98 D N -0.204 120.078 120.400 -0.197 0.000 2.370 98 D HA 0.119 4.759 4.640 -0.000 0.000 0.230 98 D C -0.040 176.232 176.300 -0.047 0.000 1.143 98 D CA 0.346 54.296 54.000 -0.083 0.000 0.834 98 D CB 0.285 41.042 40.800 -0.072 0.000 0.944 98 D HN 0.151 nan 8.370 nan 0.000 0.504 99 M N 0.000 119.576 119.600 -0.039 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.310 55.300 0.016 0.000 0.988 99 M CB 0.000 32.609 32.600 0.015 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411