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 2pzh_1_D DATA FIRST_RESID 0 DATA SEQUENCE HMRCRVYYED TDSEGVVYHA NYLKYCERAR SEFFFKQNVL PENEEGVFVI DATA SEQUENCE RSIKADFFTP ASLGQVLEIR TQIKELRKVF VVLFQEIYCI QNASLEPMKP DATA SEQUENCE FKVFASEIKF GFVNRSTYSP IAIPKLFKEL LNA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.336 175.328 0.014 0.000 0.993 0 H CA 0.000 56.050 56.048 0.004 0.000 1.023 0 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 1 M N 2.169 121.858 119.600 0.148 0.000 2.528 1 M HA 0.542 5.016 4.480 -0.010 0.000 0.321 1 M C -1.263 175.061 176.300 0.040 0.000 1.153 1 M CA -0.630 54.722 55.300 0.087 0.000 0.951 1 M CB 1.879 34.531 32.600 0.085 0.000 1.705 1 M HN 0.623 nan 8.290 nan 0.000 0.451 2 R N 2.154 122.666 120.500 0.019 0.000 2.711 2 R HA 0.746 5.080 4.340 -0.010 0.000 0.284 2 R C -1.142 175.128 176.300 -0.050 0.000 0.968 2 R CA -0.723 55.359 56.100 -0.030 0.000 0.924 2 R CB 1.790 32.075 30.300 -0.026 0.000 1.162 2 R HN 0.925 nan 8.270 nan 0.000 0.465 3 C N 0.116 119.337 119.300 -0.132 0.000 3.173 3 C HA 0.723 5.177 4.460 -0.010 0.000 0.310 3 C C -0.658 174.188 174.990 -0.241 0.000 1.306 3 C CA -1.302 57.625 59.018 -0.151 0.000 1.426 3 C CB 1.785 29.412 27.740 -0.188 0.000 1.800 3 C HN 0.978 nan 8.230 nan 0.000 0.470 4 R N 1.303 121.668 120.500 -0.225 0.000 2.428 4 R HA 0.698 5.032 4.340 -0.010 0.000 0.294 4 R C -0.959 175.025 176.300 -0.526 0.000 1.000 4 R CA -0.358 55.486 56.100 -0.427 0.000 0.960 4 R CB 1.069 31.001 30.300 -0.612 0.000 1.076 4 R HN 0.778 nan 8.270 nan 0.000 0.475 5 V N 6.184 125.839 119.914 -0.431 0.000 2.439 5 V HA 0.183 4.297 4.120 -0.010 0.000 0.271 5 V C -0.480 175.374 176.094 -0.401 0.000 1.040 5 V CA 0.137 62.282 62.300 -0.258 0.000 1.002 5 V CB -0.284 31.469 31.823 -0.117 0.000 1.000 5 V HN 0.628 nan 8.190 nan 0.000 0.477 6 Y N 2.998 123.293 120.300 -0.009 0.000 2.596 6 Y HA 0.371 4.915 4.550 -0.010 0.000 0.326 6 Y C 1.055 176.931 175.900 -0.040 0.000 1.167 6 Y CA -0.875 57.190 58.100 -0.057 0.000 1.246 6 Y CB 0.584 39.052 38.460 0.013 0.000 1.347 6 Y HN 0.474 nan 8.280 nan 0.000 0.515 7 Y N 0.374 120.801 120.300 0.213 0.000 2.193 7 Y HA -0.296 4.249 4.550 -0.008 0.000 0.285 7 Y C 2.324 178.273 175.900 0.081 0.000 1.166 7 Y CA 1.768 59.934 58.100 0.111 0.000 1.181 7 Y CB -0.016 38.492 38.460 0.081 0.000 0.976 7 Y HN 0.697 nan 8.280 nan 0.000 0.520 8 E N -0.126 120.221 120.200 0.244 0.000 2.209 8 E HA -0.232 4.112 4.350 -0.010 0.000 0.196 8 E C 0.897 177.545 176.600 0.080 0.000 0.993 8 E CA 1.656 58.130 56.400 0.124 0.000 0.819 8 E CB -0.301 29.453 29.700 0.090 0.000 0.745 8 E HN 0.491 nan 8.360 nan 0.000 0.477 9 D N 1.397 121.865 120.400 0.113 0.000 2.323 9 D HA -0.028 4.606 4.640 -0.010 0.000 0.209 9 D C 0.902 177.233 176.300 0.053 0.000 0.973 9 D CA 1.170 55.205 54.000 0.059 0.000 0.874 9 D CB 0.203 41.074 40.800 0.118 0.000 0.930 9 D HN 0.342 nan 8.370 nan 0.000 0.521 10 T N -0.213 114.395 114.554 0.091 0.000 2.902 10 T HA 0.397 4.742 4.350 -0.010 0.000 0.280 10 T C -0.079 174.685 174.700 0.107 0.000 0.992 10 T CA -0.864 61.298 62.100 0.102 0.000 1.015 10 T CB 2.148 71.092 68.868 0.127 0.000 1.044 10 T HN -0.083 nan 8.240 nan 0.000 0.520 11 D N -0.847 119.628 120.400 0.125 0.000 2.654 11 D HA 0.332 4.966 4.640 -0.010 0.000 0.255 11 D C 1.345 177.703 176.300 0.097 0.000 1.101 11 D CA -0.434 53.639 54.000 0.121 0.000 1.116 11 D CB 0.485 41.411 40.800 0.210 0.000 1.348 11 D HN 0.495 nan 8.370 nan 0.000 0.609 12 S N -1.327 114.420 115.700 0.079 0.000 2.469 12 S HA -0.209 4.255 4.470 -0.010 0.000 0.238 12 S C 1.179 175.817 174.600 0.062 0.000 0.998 12 S CA 1.099 59.336 58.200 0.061 0.000 0.957 12 S CB -0.846 62.381 63.200 0.044 0.000 0.764 12 S HN 0.707 nan 8.310 nan 0.000 0.514 13 E N 0.968 121.210 120.200 0.071 0.000 2.489 13 E HA 0.308 4.652 4.350 -0.010 0.000 0.193 13 E C 1.274 177.915 176.600 0.068 0.000 1.057 13 E CA 0.303 56.739 56.400 0.061 0.000 0.866 13 E CB -0.632 29.100 29.700 0.053 0.000 0.916 13 E HN 0.581 nan 8.360 nan 0.000 0.500 14 G N 0.855 109.704 108.800 0.081 0.000 2.143 14 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.249 14 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.249 14 G C 0.240 175.194 174.900 0.089 0.000 0.981 14 G CA 0.367 45.518 45.100 0.086 0.000 0.665 14 G HN 0.650 nan 8.290 nan 0.000 0.528 15 V N -3.093 116.880 119.914 0.098 0.000 3.113 15 V HA 0.883 4.997 4.120 -0.010 0.000 0.316 15 V C 0.904 177.060 176.094 0.103 0.000 1.125 15 V CA -1.189 61.179 62.300 0.114 0.000 1.026 15 V CB 1.923 33.825 31.823 0.131 0.000 1.080 15 V HN 0.603 nan 8.190 nan 0.000 0.444 16 V N 2.126 122.095 119.914 0.091 0.000 2.540 16 V HA 0.044 4.158 4.120 -0.010 0.000 0.297 16 V C 0.075 176.140 176.094 -0.049 0.000 1.024 16 V CA 0.202 62.480 62.300 -0.037 0.000 1.105 16 V CB -0.097 31.575 31.823 -0.252 0.000 0.938 16 V HN 0.876 nan 8.190 nan 0.000 0.482 17 Y N 5.654 125.867 120.300 -0.144 0.000 2.620 17 Y HA 0.030 4.577 4.550 -0.005 0.000 0.330 17 Y C 1.719 177.514 175.900 -0.176 0.000 1.186 17 Y CA 0.232 58.272 58.100 -0.099 0.000 1.467 17 Y CB 0.280 38.676 38.460 -0.105 0.000 1.262 17 Y HN 0.889 nan 8.280 nan 0.000 0.550 18 H N 3.743 122.420 119.070 -0.654 0.000 2.357 18 H HA -0.211 4.339 4.556 -0.010 0.000 0.296 18 H C 1.753 177.009 175.328 -0.119 0.000 1.108 18 H CA 1.700 57.567 56.048 -0.303 0.000 1.273 18 H CB -0.291 29.156 29.762 -0.525 0.000 1.367 18 H HN 0.633 nan 8.280 nan 0.000 0.498 19 A N 0.630 122.882 122.820 -0.947 0.000 2.121 19 A HA -0.154 4.160 4.320 -0.010 0.000 0.218 19 A C 1.986 179.408 177.584 -0.271 0.000 1.154 19 A CA 1.242 53.018 52.037 -0.435 0.000 0.679 19 A CB -0.716 18.103 19.000 -0.301 0.000 0.795 19 A HN 0.733 nan 8.150 nan 0.000 0.458 20 N N -1.510 116.981 118.700 -0.349 0.000 2.309 20 N HA -0.146 4.589 4.740 -0.010 0.000 0.182 20 N C 1.136 176.149 175.510 -0.829 0.000 1.018 20 N CA 1.142 53.864 53.050 -0.546 0.000 0.876 20 N CB -0.286 37.862 38.487 -0.564 0.000 0.972 20 N HN 0.585 nan 8.380 nan 0.000 0.434 21 Y N 0.793 120.749 120.300 -0.574 0.000 2.274 21 Y HA -0.089 4.456 4.550 -0.008 0.000 0.290 21 Y C 1.859 177.382 175.900 -0.629 0.000 1.145 21 Y CA 0.570 58.241 58.100 -0.715 0.000 1.203 21 Y CB -0.297 37.352 38.460 -1.351 0.000 0.984 21 Y HN 0.039 nan 8.280 nan 0.000 0.533 22 L N 0.027 121.066 121.223 -0.307 0.000 2.093 22 L HA -0.176 4.158 4.340 -0.010 0.000 0.208 22 L C 2.158 178.995 176.870 -0.056 0.000 1.085 22 L CA 1.613 56.401 54.840 -0.087 0.000 0.755 22 L CB -0.642 41.415 42.059 -0.003 0.000 0.904 22 L HN 0.072 nan 8.230 nan 0.000 0.435 23 K N -1.487 118.816 120.400 -0.163 0.000 2.026 23 K HA -0.194 4.120 4.320 -0.010 0.000 0.208 23 K C 2.193 178.795 176.600 0.004 0.000 1.048 23 K CA 1.491 57.712 56.287 -0.109 0.000 0.929 23 K CB -0.394 31.983 32.500 -0.204 0.000 0.713 23 K HN 0.140 nan 8.250 nan 0.000 0.439 24 Y N 0.926 121.222 120.300 -0.007 0.000 2.114 24 Y HA -0.304 4.240 4.550 -0.009 0.000 0.282 24 Y C 2.659 178.584 175.900 0.041 0.000 1.165 24 Y CA 0.349 58.461 58.100 0.020 0.000 1.148 24 Y CB -1.279 37.194 38.460 0.022 0.000 0.972 24 Y HN 0.130 nan 8.280 nan 0.000 0.504 25 C N -0.535 118.885 119.300 0.202 0.000 2.440 25 C HA -0.129 4.325 4.460 -0.010 0.000 0.278 25 C C 2.744 177.809 174.990 0.124 0.000 1.295 25 C CA 0.863 59.979 59.018 0.163 0.000 1.738 25 C CB -0.712 27.145 27.740 0.195 0.000 1.987 25 C HN 0.498 nan 8.230 nan 0.000 0.492 26 E N 1.381 121.648 120.200 0.111 0.000 2.051 26 E HA -0.174 4.171 4.350 -0.010 0.000 0.192 26 E C 2.332 178.963 176.600 0.051 0.000 0.991 26 E CA 1.310 57.755 56.400 0.076 0.000 0.799 26 E CB -0.260 29.482 29.700 0.071 0.000 0.748 26 E HN 0.594 nan 8.360 nan 0.000 0.449 27 R N 0.033 120.592 120.500 0.097 0.000 2.091 27 R HA -0.111 4.223 4.340 -0.010 0.000 0.238 27 R C 2.451 178.801 176.300 0.084 0.000 1.136 27 R CA 1.364 57.531 56.100 0.111 0.000 0.959 27 R CB -0.419 29.980 30.300 0.166 0.000 0.856 27 R HN 0.138 nan 8.270 nan 0.000 0.437 28 A N 1.343 124.216 122.820 0.089 0.000 1.933 28 A HA -0.160 4.154 4.320 -0.010 0.000 0.218 28 A C 2.097 179.714 177.584 0.055 0.000 1.175 28 A CA 1.157 53.241 52.037 0.079 0.000 0.628 28 A CB -0.309 18.738 19.000 0.078 0.000 0.814 28 A HN 0.230 nan 8.150 nan 0.000 0.444 29 R N -0.567 119.940 120.500 0.013 0.000 2.066 29 R HA -0.043 4.292 4.340 -0.010 0.000 0.232 29 R C 2.485 178.798 176.300 0.021 0.000 1.131 29 R CA 1.511 57.597 56.100 -0.023 0.000 0.955 29 R CB -0.487 29.727 30.300 -0.143 0.000 0.851 29 R HN 0.455 nan 8.270 nan 0.000 0.432 30 S N 0.827 116.435 115.700 -0.153 0.000 2.382 30 S HA -0.142 4.322 4.470 -0.010 0.000 0.228 30 S C 1.742 176.000 174.600 -0.570 0.000 1.027 30 S CA 1.177 59.082 58.200 -0.492 0.000 0.991 30 S CB -0.108 62.711 63.200 -0.635 0.000 0.823 30 S HN 0.231 nan 8.310 nan 0.000 0.469 31 E N 0.894 121.003 120.200 -0.152 0.000 2.153 31 E HA -0.088 4.256 4.350 -0.010 0.000 0.194 31 E C 1.533 178.189 176.600 0.093 0.000 0.988 31 E CA 0.672 57.117 56.400 0.077 0.000 0.811 31 E CB -0.407 29.388 29.700 0.159 0.000 0.746 31 E HN 0.508 nan 8.360 nan 0.000 0.466 32 F N -0.340 119.580 119.950 -0.050 0.000 2.120 32 F HA -0.200 4.321 4.527 -0.010 0.000 0.300 32 F C 1.548 177.228 175.800 -0.199 0.000 1.095 32 F CA 1.569 59.490 58.000 -0.132 0.000 1.249 32 F CB -0.383 38.483 39.000 -0.222 0.000 0.995 32 F HN 0.061 nan 8.300 nan 0.000 0.480 33 F N -1.266 118.483 119.950 -0.336 0.000 2.187 33 F HA -0.092 4.429 4.527 -0.009 0.000 0.295 33 F C 2.150 177.891 175.800 -0.099 0.000 1.091 33 F CA 0.593 58.394 58.000 -0.332 0.000 1.308 33 F CB -0.925 37.885 39.000 -0.318 0.000 1.030 33 F HN -0.120 nan 8.300 nan 0.000 0.487 34 F N 1.218 121.237 119.950 0.116 0.000 2.126 34 F HA -0.185 4.336 4.527 -0.011 0.000 0.299 34 F C 2.231 178.032 175.800 0.001 0.000 1.096 34 F CA 0.953 58.988 58.000 0.058 0.000 1.255 34 F CB -1.356 37.681 39.000 0.060 0.000 0.997 34 F HN -0.102 nan 8.300 nan 0.000 0.479 35 K N -0.074 120.421 120.400 0.158 0.000 2.107 35 K HA -0.234 4.080 4.320 -0.010 0.000 0.211 35 K C 1.381 177.973 176.600 -0.014 0.000 1.049 35 K CA 1.846 58.155 56.287 0.037 0.000 0.927 35 K CB -0.356 32.121 32.500 -0.038 0.000 0.714 35 K HN 0.418 nan 8.250 nan 0.000 0.452 36 Q N 0.238 119.994 119.800 -0.074 0.000 2.225 36 Q HA 0.100 4.434 4.340 -0.010 0.000 0.222 36 Q C -0.770 175.237 176.000 0.011 0.000 0.887 36 Q CA -0.094 55.661 55.803 -0.081 0.000 0.958 36 Q CB 0.001 28.614 28.738 -0.208 0.000 1.058 36 Q HN 0.371 nan 8.270 nan 0.000 0.459 37 N N -0.606 118.132 118.700 0.064 0.000 2.725 37 N HA -0.174 4.560 4.740 -0.010 0.000 0.249 37 N C -0.819 174.770 175.510 0.133 0.000 1.103 37 N CA 0.416 53.519 53.050 0.087 0.000 0.707 37 N CB -0.987 37.528 38.487 0.047 0.000 1.043 37 N HN 0.179 nan 8.380 nan 0.000 0.553 38 V N -0.066 119.972 119.914 0.205 0.000 3.130 38 V HA 0.617 4.731 4.120 -0.010 0.000 0.310 38 V C -0.599 175.716 176.094 0.369 0.000 1.158 38 V CA -0.914 61.549 62.300 0.272 0.000 1.029 38 V CB 2.090 34.106 31.823 0.322 0.000 1.057 38 V HN 0.147 nan 8.190 nan 0.000 0.436 39 L N 4.439 125.858 121.223 0.326 0.000 2.399 39 L HA 0.491 4.825 4.340 -0.010 0.000 0.266 39 L C -1.862 175.015 176.870 0.011 0.000 1.114 39 L CA -1.675 53.327 54.840 0.269 0.000 0.804 39 L CB 1.253 43.452 42.059 0.233 0.000 1.146 39 L HN 0.516 nan 8.230 nan 0.000 0.451 40 P HA 0.053 nan 4.420 nan 0.000 0.254 40 P C -1.069 175.997 177.300 -0.389 0.000 1.631 40 P CA 0.223 62.642 63.100 -1.135 0.000 0.861 40 P CB -0.254 30.582 31.700 -1.441 0.000 1.663 41 E N -0.490 119.734 120.200 0.040 0.000 2.407 41 E HA 0.527 4.871 4.350 -0.010 0.000 0.279 41 E C -1.018 175.870 176.600 0.480 0.000 1.012 41 E CA -1.015 55.573 56.400 0.314 0.000 0.800 41 E CB 1.067 30.850 29.700 0.139 0.000 1.276 41 E HN -0.092 nan 8.360 nan 0.000 0.452 42 N N -0.480 118.475 118.700 0.424 0.000 3.387 42 N HA 0.080 4.815 4.740 -0.010 0.000 0.322 42 N C 0.722 176.327 175.510 0.157 0.000 1.588 42 N CA -0.419 52.795 53.050 0.273 0.000 0.778 42 N CB 0.051 38.654 38.487 0.195 0.000 1.883 42 N HN 0.626 nan 8.380 nan 0.000 0.628 43 E N -0.177 120.085 120.200 0.103 0.000 2.130 43 E HA -0.272 4.072 4.350 -0.010 0.000 0.196 43 E C 0.491 177.125 176.600 0.056 0.000 0.998 43 E CA 1.765 58.205 56.400 0.067 0.000 0.806 43 E CB -0.171 29.556 29.700 0.045 0.000 0.738 43 E HN 0.824 nan 8.360 nan 0.000 0.459 44 E N 0.241 120.482 120.200 0.069 0.000 2.511 44 E HA 0.232 4.576 4.350 -0.010 0.000 0.209 44 E C 0.062 176.668 176.600 0.010 0.000 0.986 44 E CA 0.352 56.779 56.400 0.045 0.000 0.974 44 E CB 0.848 30.577 29.700 0.048 0.000 1.030 44 E HN 0.281 nan 8.360 nan 0.000 0.490 45 G N 0.121 108.929 108.800 0.013 0.000 2.692 45 G HA2 0.497 4.451 3.960 -0.010 0.000 0.291 45 G HA3 0.497 4.451 3.960 -0.010 0.000 0.291 45 G C -1.887 172.682 174.900 -0.551 0.000 1.423 45 G CA -0.392 44.509 45.100 -0.331 0.000 0.843 45 G HN 0.016 nan 8.290 nan 0.000 0.486 46 V N -0.141 119.175 119.914 -0.997 0.000 3.007 46 V HA 0.781 4.895 4.120 -0.010 0.000 0.311 46 V C -1.211 174.359 176.094 -0.874 0.000 1.120 46 V CA -1.093 60.823 62.300 -0.640 0.000 0.980 46 V CB 1.833 33.520 31.823 -0.227 0.000 1.033 46 V HN 0.597 nan 8.190 nan 0.000 0.429 47 F N 4.402 124.234 119.950 -0.196 0.000 2.429 47 F HA 0.550 5.071 4.527 -0.010 0.000 0.348 47 F C 0.400 176.223 175.800 0.038 0.000 1.109 47 F CA 0.179 58.204 58.000 0.042 0.000 1.232 47 F CB 1.476 40.531 39.000 0.091 0.000 1.157 47 F HN 0.440 nan 8.300 nan 0.000 0.564 48 V N 3.281 123.359 119.914 0.273 0.000 2.531 48 V HA 0.501 4.615 4.120 -0.010 0.000 0.301 48 V C -0.458 175.784 176.094 0.246 0.000 1.034 48 V CA -1.145 61.264 62.300 0.183 0.000 0.865 48 V CB 1.434 33.215 31.823 -0.071 0.000 0.995 48 V HN 0.751 nan 8.190 nan 0.000 0.424 49 I N 4.972 125.657 120.570 0.193 0.000 2.598 49 I HA 0.346 4.510 4.170 -0.010 0.000 0.284 49 I C 1.156 177.248 176.117 -0.041 0.000 1.140 49 I CA -0.061 61.212 61.300 -0.045 0.000 1.420 49 I CB 0.694 38.649 38.000 -0.075 0.000 1.387 49 I HN 0.731 nan 8.210 nan 0.000 0.553 50 R N 4.387 124.817 120.500 -0.116 0.000 2.123 50 R HA 0.222 4.556 4.340 -0.010 0.000 0.209 50 R C 0.123 176.369 176.300 -0.089 0.000 1.078 50 R CA 0.718 56.775 56.100 -0.071 0.000 1.028 50 R CB -0.368 29.881 30.300 -0.085 0.000 0.939 50 R HN 0.775 nan 8.270 nan 0.000 0.463 51 S N -0.409 115.205 115.700 -0.145 0.000 2.547 51 S HA 0.633 5.097 4.470 -0.010 0.000 0.270 51 S C -0.699 173.824 174.600 -0.127 0.000 1.150 51 S CA -0.936 57.199 58.200 -0.108 0.000 0.850 51 S CB 1.911 65.055 63.200 -0.093 0.000 1.118 51 S HN 0.048 nan 8.310 nan 0.000 0.461 52 I N 1.204 121.732 120.570 -0.070 0.000 2.534 52 I HA 0.441 4.605 4.170 -0.010 0.000 0.288 52 I C -0.849 175.255 176.117 -0.023 0.000 1.077 52 I CA -0.694 60.577 61.300 -0.047 0.000 1.051 52 I CB 2.401 40.398 38.000 -0.006 0.000 1.234 52 I HN 0.574 nan 8.210 nan 0.000 0.425 53 K N 5.259 125.641 120.400 -0.030 0.000 2.307 53 K HA 0.817 5.131 4.320 -0.010 0.000 0.263 53 K C -0.820 175.722 176.600 -0.096 0.000 0.973 53 K CA -0.472 55.792 56.287 -0.037 0.000 0.846 53 K CB 2.532 35.017 32.500 -0.024 0.000 1.100 53 K HN 0.704 nan 8.250 nan 0.000 0.438 54 A N 3.292 126.028 122.820 -0.140 0.000 2.435 54 A HA 0.531 4.846 4.320 -0.010 0.000 0.304 54 A C -1.321 175.977 177.584 -0.477 0.000 1.064 54 A CA -0.817 50.984 52.037 -0.393 0.000 0.727 54 A CB 1.199 20.026 19.000 -0.287 0.000 1.284 54 A HN 0.668 nan 8.150 nan 0.000 0.415 55 D N 0.606 120.513 120.400 -0.822 0.000 2.619 55 D HA 0.570 5.204 4.640 -0.010 0.000 0.241 55 D C -1.573 174.019 176.300 -1.180 0.000 1.087 55 D CA 0.203 53.727 54.000 -0.792 0.000 0.851 55 D CB 1.830 42.239 40.800 -0.652 0.000 1.474 55 D HN 0.317 nan 8.370 nan 0.000 0.478 56 F N 1.509 121.045 119.950 -0.689 0.000 2.444 56 F HA 0.409 4.930 4.527 -0.010 0.000 0.342 56 F C 0.212 175.634 175.800 -0.631 0.000 1.121 56 F CA -0.682 57.049 58.000 -0.448 0.000 0.997 56 F CB 0.866 39.798 39.000 -0.114 0.000 1.130 56 F HN 0.244 nan 8.300 nan 0.000 0.454 57 F N -0.545 119.453 119.950 0.080 0.000 2.982 57 F HA 0.425 4.946 4.527 -0.009 0.000 0.227 57 F C 0.796 176.651 175.800 0.093 0.000 1.432 57 F CA -0.827 57.201 58.000 0.046 0.000 0.946 57 F CB -0.368 38.614 39.000 -0.030 0.000 1.994 57 F HN 0.041 nan 8.300 nan 0.000 0.462 58 T N 3.828 118.577 114.554 0.326 0.000 2.853 58 T HA 0.180 4.524 4.350 -0.010 0.000 0.298 58 T C -2.430 172.460 174.700 0.316 0.000 0.978 58 T CA -0.907 61.322 62.100 0.216 0.000 1.152 58 T CB 0.227 69.130 68.868 0.058 0.000 0.914 58 T HN 0.067 nan 8.240 nan 0.000 0.539 59 P HA 0.327 nan 4.420 nan 0.000 0.271 59 P C -0.797 176.739 177.300 0.393 0.000 1.218 59 P CA -0.514 62.790 63.100 0.340 0.000 0.780 59 P CB 0.627 32.472 31.700 0.241 0.000 0.901 60 A N 2.781 125.865 122.820 0.441 0.000 2.286 60 A HA 0.612 4.926 4.320 -0.010 0.000 0.286 60 A C 0.473 178.189 177.584 0.219 0.000 1.097 60 A CA -0.119 52.119 52.037 0.335 0.000 0.821 60 A CB 0.142 19.318 19.000 0.294 0.000 1.076 60 A HN 0.688 nan 8.150 nan 0.000 0.490 61 S N 0.197 115.988 115.700 0.151 0.000 2.697 61 S HA 0.604 5.068 4.470 -0.010 0.000 0.289 61 S C -0.494 174.115 174.600 0.015 0.000 1.149 61 S CA -0.721 57.532 58.200 0.088 0.000 0.850 61 S CB 0.501 63.754 63.200 0.089 0.000 1.151 61 S HN 1.424 nan 8.310 nan 0.000 0.491 62 L N 1.924 123.132 121.223 -0.024 0.000 2.640 62 L HA 0.399 4.733 4.340 -0.010 0.000 0.280 62 L C 1.427 178.214 176.870 -0.139 0.000 1.229 62 L CA 2.480 57.245 54.840 -0.125 0.000 0.919 62 L CB -0.566 41.385 42.059 -0.180 0.000 1.168 62 L HN 1.456 nan 8.230 nan 0.000 0.496 63 G N 2.239 110.911 108.800 -0.214 0.000 2.225 63 G HA2 -0.264 3.690 3.960 -0.010 0.000 0.254 63 G HA3 -0.264 3.690 3.960 -0.010 0.000 0.254 63 G C 0.413 175.212 174.900 -0.168 0.000 0.988 63 G CA 0.331 45.307 45.100 -0.206 0.000 0.625 63 G HN 0.702 nan 8.290 nan 0.000 0.527 64 Q N -0.043 119.680 119.800 -0.129 0.000 2.394 64 Q HA 0.502 4.836 4.340 -0.010 0.000 0.248 64 Q C 0.080 175.986 176.000 -0.156 0.000 0.992 64 Q CA -0.096 55.648 55.803 -0.098 0.000 0.888 64 Q CB 1.834 30.554 28.738 -0.031 0.000 1.257 64 Q HN 0.216 nan 8.270 nan 0.000 0.462 65 V N 3.692 123.523 119.914 -0.137 0.000 2.394 65 V HA 0.378 4.492 4.120 -0.010 0.000 0.282 65 V C -0.148 175.848 176.094 -0.163 0.000 1.031 65 V CA -0.506 61.700 62.300 -0.155 0.000 0.881 65 V CB 0.928 32.682 31.823 -0.114 0.000 0.982 65 V HN 0.534 nan 8.190 nan 0.000 0.451 66 L N 3.950 125.055 121.223 -0.197 0.000 2.342 66 L HA 0.681 5.015 4.340 -0.010 0.000 0.271 66 L C -0.176 176.605 176.870 -0.149 0.000 1.008 66 L CA -0.514 54.214 54.840 -0.187 0.000 0.818 66 L CB 2.123 44.039 42.059 -0.239 0.000 1.296 66 L HN 0.648 nan 8.230 nan 0.000 0.427 67 E N 2.357 122.497 120.200 -0.099 0.000 2.165 67 E HA 0.499 4.843 4.350 -0.010 0.000 0.266 67 E C -1.468 175.094 176.600 -0.063 0.000 0.889 67 E CA -0.757 55.596 56.400 -0.078 0.000 0.756 67 E CB 1.640 31.284 29.700 -0.094 0.000 1.131 67 E HN 0.410 nan 8.360 nan 0.000 0.411 68 I N 4.448 124.992 120.570 -0.043 0.000 2.321 68 I HA 0.323 4.487 4.170 -0.010 0.000 0.291 68 I C 0.021 176.109 176.117 -0.049 0.000 0.998 68 I CA -0.244 61.047 61.300 -0.015 0.000 1.227 68 I CB 1.283 39.308 38.000 0.041 0.000 1.368 68 I HN 0.345 nan 8.210 nan 0.000 0.466 69 R N 4.352 124.790 120.500 -0.105 0.000 2.295 69 R HA 0.669 5.004 4.340 -0.010 0.000 0.324 69 R C -0.860 175.438 176.300 -0.004 0.000 0.968 69 R CA -0.597 55.432 56.100 -0.118 0.000 0.837 69 R CB 1.582 31.701 30.300 -0.301 0.000 1.133 69 R HN 0.499 nan 8.270 nan 0.000 0.450 70 T N 3.595 118.197 114.554 0.079 0.000 2.812 70 T HA 0.291 4.635 4.350 -0.010 0.000 0.282 70 T C -0.749 173.970 174.700 0.032 0.000 0.990 70 T CA -0.884 61.226 62.100 0.018 0.000 0.960 70 T CB 1.619 70.477 68.868 -0.017 0.000 0.948 70 T HN 0.581 nan 8.240 nan 0.000 0.438 71 Q N 2.014 121.851 119.800 0.063 0.000 2.423 71 Q HA 0.628 4.962 4.340 -0.010 0.000 0.278 71 Q C -1.133 174.905 176.000 0.062 0.000 1.097 71 Q CA -1.256 54.587 55.803 0.067 0.000 0.809 71 Q CB 1.398 30.217 28.738 0.134 0.000 1.391 71 Q HN 0.358 nan 8.270 nan 0.000 0.428 72 I N 2.691 123.265 120.570 0.006 0.000 2.347 72 I HA 0.061 4.225 4.170 -0.010 0.000 0.294 72 I C 1.025 177.174 176.117 0.053 0.000 1.090 72 I CA 0.264 61.573 61.300 0.015 0.000 1.314 72 I CB 0.477 38.456 38.000 -0.035 0.000 1.423 72 I HN 0.915 nan 8.210 nan 0.000 0.503 73 K N 4.830 125.287 120.400 0.095 0.000 2.116 73 K HA 0.012 4.326 4.320 -0.010 0.000 0.203 73 K C 0.427 177.066 176.600 0.065 0.000 1.052 73 K CA 0.964 57.297 56.287 0.076 0.000 0.952 73 K CB 0.628 33.185 32.500 0.095 0.000 0.729 73 K HN 0.708 nan 8.250 nan 0.000 0.446 74 E N 0.090 120.344 120.200 0.090 0.000 2.388 74 E HA 0.199 4.543 4.350 -0.010 0.000 0.289 74 E C -2.070 174.553 176.600 0.038 0.000 0.944 74 E CA -0.488 55.959 56.400 0.078 0.000 0.792 74 E CB 1.283 31.081 29.700 0.164 0.000 1.239 74 E HN 0.030 nan 8.360 nan 0.000 0.412 75 L N 4.994 126.186 121.223 -0.051 0.000 2.415 75 L HA 0.582 4.916 4.340 -0.010 0.000 0.268 75 L C -0.821 175.922 176.870 -0.212 0.000 0.984 75 L CA -0.656 54.125 54.840 -0.099 0.000 0.853 75 L CB 0.853 42.885 42.059 -0.044 0.000 1.215 75 L HN 0.575 nan 8.230 nan 0.000 0.419 76 R N 2.201 122.452 120.500 -0.416 0.000 2.944 76 R HA 0.336 4.670 4.340 -0.010 0.000 0.233 76 R C 0.515 176.667 176.300 -0.247 0.000 1.346 76 R CA -0.756 55.084 56.100 -0.433 0.000 1.082 76 R CB 0.799 30.595 30.300 -0.840 0.000 1.434 76 R HN 0.446 nan 8.270 nan 0.000 0.510 77 K N 0.160 120.461 120.400 -0.164 0.000 2.097 77 K HA -0.041 4.273 4.320 -0.010 0.000 0.206 77 K C 1.319 177.907 176.600 -0.020 0.000 1.049 77 K CA 1.329 57.576 56.287 -0.067 0.000 0.933 77 K CB 0.165 32.645 32.500 -0.034 0.000 0.717 77 K HN 0.214 nan 8.250 nan 0.000 0.442 78 V N 0.437 120.349 119.914 -0.003 0.000 3.621 78 V HA 0.183 4.297 4.120 -0.010 0.000 0.263 78 V C 0.029 176.289 176.094 0.278 0.000 1.272 78 V CA 0.226 62.608 62.300 0.137 0.000 1.080 78 V CB -0.069 31.860 31.823 0.176 0.000 0.816 78 V HN 0.326 nan 8.190 nan 0.000 0.451 79 F N -2.026 118.016 119.950 0.152 0.000 2.664 79 F HA 0.861 5.382 4.527 -0.010 0.000 0.317 79 F C -1.208 174.719 175.800 0.211 0.000 1.108 79 F CA -1.484 56.639 58.000 0.204 0.000 0.957 79 F CB 1.819 40.915 39.000 0.160 0.000 1.365 79 F HN -0.330 nan 8.300 nan 0.000 0.475 80 V N 1.726 121.972 119.914 0.553 0.000 2.888 80 V HA 0.777 4.891 4.120 -0.010 0.000 0.309 80 V C -1.876 174.524 176.094 0.509 0.000 1.114 80 V CA -0.724 61.809 62.300 0.387 0.000 0.940 80 V CB 2.273 34.251 31.823 0.259 0.000 1.021 80 V HN 0.868 nan 8.190 nan 0.000 0.426 81 V N 7.364 127.508 119.914 0.384 0.000 2.409 81 V HA 0.531 4.645 4.120 -0.010 0.000 0.291 81 V C -0.270 175.977 176.094 0.256 0.000 1.020 81 V CA -0.482 62.011 62.300 0.321 0.000 0.848 81 V CB 1.456 33.442 31.823 0.272 0.000 0.990 81 V HN 0.708 nan 8.190 nan 0.000 0.430 82 L N 4.942 126.342 121.223 0.295 0.000 2.317 82 L HA 0.590 4.924 4.340 -0.010 0.000 0.281 82 L C -0.847 176.175 176.870 0.253 0.000 1.024 82 L CA -0.459 54.521 54.840 0.233 0.000 0.810 82 L CB 1.824 44.013 42.059 0.218 0.000 1.240 82 L HN 0.552 nan 8.230 nan 0.000 0.427 83 F N 2.877 122.863 119.950 0.059 0.000 2.427 83 F HA 0.457 4.978 4.527 -0.009 0.000 0.346 83 F C -0.439 175.386 175.800 0.041 0.000 1.120 83 F CA -0.281 57.741 58.000 0.037 0.000 1.033 83 F CB 1.264 40.276 39.000 0.019 0.000 1.126 83 F HN 0.411 nan 8.300 nan 0.000 0.462 84 Q N 5.085 124.473 119.800 -0.687 0.000 2.347 84 Q HA 0.413 4.747 4.340 -0.010 0.000 0.271 84 Q C -1.382 174.238 176.000 -0.633 0.000 1.064 84 Q CA -0.918 54.610 55.803 -0.459 0.000 0.800 84 Q CB 3.029 31.696 28.738 -0.119 0.000 1.304 84 Q HN 0.637 nan 8.270 nan 0.000 0.438 85 E N 2.364 122.331 120.200 -0.388 0.000 2.266 85 E HA 0.517 4.862 4.350 -0.010 0.000 0.268 85 E C -0.922 175.644 176.600 -0.056 0.000 0.879 85 E CA -0.625 55.624 56.400 -0.251 0.000 0.762 85 E CB 2.330 31.951 29.700 -0.132 0.000 1.199 85 E HN 0.438 nan 8.360 nan 0.000 0.422 86 I N 2.714 123.251 120.570 -0.055 0.000 2.378 86 I HA 0.332 4.496 4.170 -0.010 0.000 0.291 86 I C -1.062 174.942 176.117 -0.190 0.000 0.992 86 I CA -0.776 60.516 61.300 -0.014 0.000 1.154 86 I CB 0.692 38.747 38.000 0.091 0.000 1.315 86 I HN 0.410 nan 8.210 nan 0.000 0.448 87 Y N 4.446 124.652 120.300 -0.157 0.000 2.393 87 Y HA 0.305 4.850 4.550 -0.009 0.000 0.341 87 Y C 0.222 175.930 175.900 -0.321 0.000 0.988 87 Y CA -0.548 57.412 58.100 -0.233 0.000 1.078 87 Y CB 1.805 40.134 38.460 -0.218 0.000 1.203 87 Y HN 0.548 nan 8.280 nan 0.000 0.453 88 C N 6.407 125.430 119.300 -0.463 0.000 2.576 88 C HA 0.381 4.835 4.460 -0.010 0.000 0.401 88 C C 1.415 176.174 174.990 -0.385 0.000 1.314 88 C CA -0.311 58.370 59.018 -0.563 0.000 1.855 88 C CB -1.925 25.133 27.740 -1.137 0.000 2.537 88 C HN 0.929 nan 8.230 nan 0.000 0.578 89 I N 1.940 122.388 120.570 -0.203 0.000 4.288 89 I HA 0.371 4.535 4.170 -0.010 0.000 0.331 89 I C 0.332 176.406 176.117 -0.071 0.000 1.322 89 I CA 0.129 61.361 61.300 -0.114 0.000 1.149 89 I CB -0.324 37.624 38.000 -0.087 0.000 1.112 89 I HN 0.619 nan 8.210 nan 0.000 0.403 90 Q N 1.323 121.079 119.800 -0.075 0.000 2.418 90 Q HA 0.453 4.787 4.340 -0.010 0.000 0.282 90 Q C -1.461 174.523 176.000 -0.027 0.000 1.044 90 Q CA -0.664 55.117 55.803 -0.038 0.000 0.813 90 Q CB 2.567 31.279 28.738 -0.043 0.000 1.428 90 Q HN 0.251 nan 8.270 nan 0.000 0.402 91 N N -0.374 118.326 118.700 -0.000 0.000 2.492 91 N HA 0.356 5.091 4.740 -0.010 0.000 0.289 91 N C 0.563 176.063 175.510 -0.018 0.000 1.133 91 N CA -0.000 53.053 53.050 0.004 0.000 0.961 91 N CB 1.199 39.703 38.487 0.027 0.000 1.186 91 N HN 0.706 nan 8.380 nan 0.000 0.493 92 A N 0.689 123.491 122.820 -0.030 0.000 1.978 92 A HA -0.199 4.115 4.320 -0.010 0.000 0.220 92 A C 1.983 179.558 177.584 -0.014 0.000 1.170 92 A CA 2.015 54.030 52.037 -0.036 0.000 0.636 92 A CB -0.855 18.117 19.000 -0.048 0.000 0.810 92 A HN 0.718 nan 8.150 nan 0.000 0.448 93 S N -1.915 113.783 115.700 -0.003 0.000 2.522 93 S HA 0.156 4.620 4.470 -0.010 0.000 0.227 93 S C 0.792 175.396 174.600 0.006 0.000 0.986 93 S CA 0.822 59.024 58.200 0.004 0.000 0.929 93 S CB -0.231 62.976 63.200 0.011 0.000 0.769 93 S HN 0.747 nan 8.310 nan 0.000 0.529 94 L N 0.041 121.266 121.223 0.004 0.000 4.696 94 L HA -0.176 4.158 4.340 -0.010 0.000 0.425 94 L C 0.036 176.912 176.870 0.011 0.000 1.115 94 L CA 0.809 55.652 54.840 0.005 0.000 0.996 94 L CB -2.317 39.743 42.059 0.003 0.000 2.077 94 L HN 0.468 nan 8.230 nan 0.000 0.792 95 E N 1.018 121.228 120.200 0.016 0.000 2.417 95 E HA 0.175 4.519 4.350 -0.010 0.000 0.261 95 E C -1.787 174.828 176.600 0.026 0.000 1.000 95 E CA -1.638 54.775 56.400 0.020 0.000 0.919 95 E CB 0.278 29.992 29.700 0.024 0.000 0.955 95 E HN 0.125 nan 8.360 nan 0.000 0.455 96 P HA -0.087 nan 4.420 nan 0.000 0.265 96 P C -0.701 176.624 177.300 0.040 0.000 1.187 96 P CA 0.813 63.929 63.100 0.026 0.000 0.766 96 P CB 0.367 32.080 31.700 0.020 0.000 0.820 97 M N -0.575 119.054 119.600 0.048 0.000 2.465 97 M HA 0.466 4.940 4.480 -0.010 0.000 0.284 97 M C -0.748 175.600 176.300 0.081 0.000 1.212 97 M CA -1.098 54.249 55.300 0.079 0.000 0.910 97 M CB 2.464 35.136 32.600 0.120 0.000 1.725 97 M HN -0.097 nan 8.290 nan 0.000 0.477 98 K N 2.119 122.581 120.400 0.103 0.000 2.379 98 K HA 0.454 4.768 4.320 -0.010 0.000 0.284 98 K C -2.423 174.270 176.600 0.156 0.000 1.044 98 K CA -1.264 55.084 56.287 0.101 0.000 0.974 98 K CB 0.551 33.109 32.500 0.097 0.000 0.962 98 K HN 0.396 nan 8.250 nan 0.000 0.474 99 P HA 0.012 nan 4.420 nan 0.000 0.268 99 P C -1.138 176.299 177.300 0.228 0.000 1.205 99 P CA 0.076 63.220 63.100 0.074 0.000 0.771 99 P CB 0.219 31.917 31.700 -0.004 0.000 0.858 100 F N -0.521 119.529 119.950 0.166 0.000 2.565 100 F HA 0.630 5.151 4.527 -0.010 0.000 0.313 100 F C -0.102 175.673 175.800 -0.040 0.000 1.091 100 F CA -1.831 56.231 58.000 0.103 0.000 0.915 100 F CB 1.427 40.451 39.000 0.040 0.000 1.208 100 F HN 0.035 nan 8.300 nan 0.000 0.453 101 K N 1.904 122.214 120.400 -0.151 0.000 2.350 101 K HA 0.443 4.757 4.320 -0.010 0.000 0.279 101 K C -0.359 176.148 176.600 -0.155 0.000 1.027 101 K CA -0.264 55.594 56.287 -0.715 0.000 0.969 101 K CB 1.309 33.254 32.500 -0.925 0.000 0.954 101 K HN 0.755 nan 8.250 nan 0.000 0.474 102 V N 4.504 124.319 119.914 -0.164 0.000 3.307 102 V HA 0.254 4.368 4.120 -0.010 0.000 0.244 102 V C -0.510 175.619 176.094 0.058 0.000 1.196 102 V CA 0.057 62.389 62.300 0.053 0.000 1.132 102 V CB 0.013 31.836 31.823 0.000 0.000 0.875 102 V HN 0.788 nan 8.190 nan 0.000 0.468 103 F N -0.447 119.400 119.950 -0.171 0.000 2.708 103 F HA 0.709 5.230 4.527 -0.009 0.000 0.309 103 F C -1.125 174.575 175.800 -0.168 0.000 1.120 103 F CA -0.318 57.491 58.000 -0.317 0.000 0.978 103 F CB 1.085 39.649 39.000 -0.727 0.000 1.283 103 F HN -0.088 nan 8.300 nan 0.000 0.439 104 A N 2.824 125.053 122.820 -0.985 0.000 2.515 104 A HA 0.858 5.172 4.320 -0.010 0.000 0.298 104 A C -1.351 175.601 177.584 -1.053 0.000 1.059 104 A CA -0.058 51.534 52.037 -0.740 0.000 0.698 104 A CB 1.711 20.596 19.000 -0.193 0.000 1.289 104 A HN 1.591 nan 8.150 nan 0.000 0.404 105 S N 0.606 115.920 115.700 -0.643 0.000 2.546 105 S HA 0.708 5.172 4.470 -0.010 0.000 0.274 105 S C -1.127 173.423 174.600 -0.082 0.000 1.121 105 S CA -0.536 57.462 58.200 -0.337 0.000 0.887 105 S CB 1.830 64.946 63.200 -0.141 0.000 1.094 105 S HN 0.891 nan 8.310 nan 0.000 0.474 106 E N 2.620 122.853 120.200 0.055 0.000 2.165 106 E HA 0.556 4.901 4.350 -0.010 0.000 0.266 106 E C -1.197 175.431 176.600 0.047 0.000 0.889 106 E CA -0.816 55.682 56.400 0.162 0.000 0.756 106 E CB 0.802 30.619 29.700 0.195 0.000 1.131 106 E HN 0.677 nan 8.360 nan 0.000 0.411 107 I N 3.842 124.437 120.570 0.043 0.000 2.545 107 I HA 0.329 4.493 4.170 -0.010 0.000 0.292 107 I C -0.312 175.699 176.117 -0.177 0.000 1.040 107 I CA -0.838 60.377 61.300 -0.142 0.000 1.068 107 I CB 1.687 39.528 38.000 -0.265 0.000 1.251 107 I HN 0.514 nan 8.210 nan 0.000 0.424 108 K N 5.845 126.077 120.400 -0.279 0.000 2.213 108 K HA 0.597 4.912 4.320 -0.010 0.000 0.270 108 K C -1.773 174.653 176.600 -0.290 0.000 1.002 108 K CA -0.285 55.915 56.287 -0.144 0.000 0.868 108 K CB 0.969 33.381 32.500 -0.145 0.000 1.093 108 K HN 0.339 nan 8.250 nan 0.000 0.454 109 F N 1.763 121.825 119.950 0.187 0.000 2.482 109 F HA 0.432 4.952 4.527 -0.010 0.000 0.331 109 F C 0.866 176.872 175.800 0.344 0.000 1.115 109 F CA -0.680 57.468 58.000 0.246 0.000 0.955 109 F CB 2.103 41.268 39.000 0.276 0.000 1.136 109 F HN 0.602 nan 8.300 nan 0.000 0.452 110 G N 1.366 110.422 108.800 0.428 0.000 2.491 110 G HA2 0.555 4.509 3.960 -0.010 0.000 0.327 110 G HA3 0.555 4.509 3.960 -0.010 0.000 0.327 110 G C -2.089 173.024 174.900 0.355 0.000 1.189 110 G CA -0.480 44.837 45.100 0.362 0.000 0.956 110 G HN 0.443 nan 8.290 nan 0.000 0.491 111 F N 1.096 121.072 119.950 0.043 0.000 2.467 111 F HA 0.556 5.077 4.527 -0.009 0.000 0.336 111 F C 0.094 175.805 175.800 -0.148 0.000 1.123 111 F CA -0.865 57.028 58.000 -0.177 0.000 0.964 111 F CB 2.061 40.881 39.000 -0.300 0.000 1.136 111 F HN 0.403 nan 8.300 nan 0.000 0.447 112 V N 3.621 123.194 119.914 -0.570 0.000 2.604 112 V HA 0.459 4.573 4.120 -0.010 0.000 0.305 112 V C -0.272 175.596 176.094 -0.377 0.000 1.043 112 V CA -1.074 60.981 62.300 -0.408 0.000 0.888 112 V CB 1.585 33.065 31.823 -0.571 0.000 0.995 112 V HN 0.826 nan 8.190 nan 0.000 0.429 113 N N 4.080 122.677 118.700 -0.172 0.000 2.429 113 N HA 0.057 4.791 4.740 -0.010 0.000 0.271 113 N C 1.094 176.555 175.510 -0.081 0.000 1.272 113 N CA 0.250 53.245 53.050 -0.093 0.000 0.921 113 N CB 0.532 39.006 38.487 -0.022 0.000 1.128 113 N HN 0.833 nan 8.380 nan 0.000 0.481 114 R N 2.062 122.512 120.500 -0.083 0.000 2.446 114 R HA -0.239 4.095 4.340 -0.010 0.000 0.206 114 R C 1.854 178.186 176.300 0.053 0.000 1.011 114 R CA 2.201 58.287 56.100 -0.024 0.000 0.780 114 R CB -0.889 29.402 30.300 -0.015 0.000 0.782 114 R HN 0.612 nan 8.270 nan 0.000 0.428 115 S N -0.501 115.224 115.700 0.041 0.000 2.435 115 S HA -0.291 4.173 4.470 -0.010 0.000 0.250 115 S C 2.098 176.745 174.600 0.078 0.000 1.065 115 S CA 2.727 60.958 58.200 0.050 0.000 1.243 115 S CB -0.800 62.419 63.200 0.030 0.000 1.158 115 S HN 0.776 nan 8.310 nan 0.000 0.430 116 T N -2.436 112.159 114.554 0.068 0.000 2.759 116 T HA -0.241 4.103 4.350 -0.010 0.000 0.269 116 T C 1.063 175.871 174.700 0.180 0.000 1.042 116 T CA 1.935 64.087 62.100 0.086 0.000 1.140 116 T CB -0.627 68.275 68.868 0.057 0.000 0.864 116 T HN 0.537 nan 8.240 nan 0.000 0.455 117 Y N 1.003 121.289 120.300 -0.023 0.000 4.644 117 Y HA -0.241 4.304 4.550 -0.009 0.000 0.241 117 Y C 0.582 176.473 175.900 -0.014 0.000 1.077 117 Y CA 0.329 58.413 58.100 -0.027 0.000 2.080 117 Y CB -1.745 36.705 38.460 -0.016 0.000 1.613 117 Y HN 0.614 nan 8.280 nan 0.000 0.686 118 S N 2.921 118.629 115.700 0.014 0.000 2.537 118 S HA 0.544 5.008 4.470 -0.010 0.000 0.275 118 S C -2.358 172.216 174.600 -0.043 0.000 1.272 118 S CA -1.026 57.175 58.200 0.002 0.000 1.050 118 S CB 1.285 64.501 63.200 0.026 0.000 0.961 118 S HN 0.240 nan 8.310 nan 0.000 0.496 119 P HA 0.294 nan 4.420 nan 0.000 0.276 119 P C -0.414 176.913 177.300 0.044 0.000 1.243 119 P CA -0.287 62.814 63.100 0.002 0.000 0.768 119 P CB 0.191 31.912 31.700 0.035 0.000 0.856 120 I N -0.440 120.176 120.570 0.076 0.000 3.145 120 I HA 0.803 4.967 4.170 -0.010 0.000 0.313 120 I C -0.367 175.831 176.117 0.135 0.000 1.122 120 I CA -1.930 59.429 61.300 0.098 0.000 0.987 120 I CB 2.105 40.163 38.000 0.098 0.000 1.236 120 I HN 0.204 nan 8.210 nan 0.000 0.453 121 A N 3.358 126.227 122.820 0.082 0.000 2.555 121 A HA 0.315 4.629 4.320 -0.010 0.000 0.233 121 A C 0.151 177.725 177.584 -0.016 0.000 1.060 121 A CA -0.047 52.014 52.037 0.040 0.000 0.759 121 A CB -0.275 18.726 19.000 0.002 0.000 0.995 121 A HN 0.616 nan 8.150 nan 0.000 0.506 122 I N 3.127 123.653 120.570 -0.074 0.000 2.683 122 I HA 0.072 4.236 4.170 -0.010 0.000 0.286 122 I C -1.746 174.192 176.117 -0.298 0.000 1.175 122 I CA -1.123 59.996 61.300 -0.301 0.000 1.429 122 I CB 0.379 38.349 38.000 -0.050 0.000 1.371 122 I HN 0.468 nan 8.210 nan 0.000 0.569 123 P HA 0.083 nan 4.420 nan 0.000 0.270 123 P C 0.280 177.427 177.300 -0.254 0.000 1.223 123 P CA -0.367 62.501 63.100 -0.386 0.000 0.785 123 P CB 0.643 31.969 31.700 -0.624 0.000 0.923 124 K N 0.761 121.047 120.400 -0.190 0.000 2.063 124 K HA -0.156 4.158 4.320 -0.010 0.000 0.208 124 K C 1.804 178.350 176.600 -0.091 0.000 1.048 124 K CA 1.293 57.514 56.287 -0.111 0.000 0.928 124 K CB -0.496 31.950 32.500 -0.090 0.000 0.713 124 K HN 0.398 nan 8.250 nan 0.000 0.442 125 L N 0.240 121.365 121.223 -0.165 0.000 2.017 125 L HA -0.209 4.125 4.340 -0.010 0.000 0.208 125 L C 2.090 179.016 176.870 0.093 0.000 1.073 125 L CA 1.474 56.259 54.840 -0.092 0.000 0.745 125 L CB -0.181 41.766 42.059 -0.186 0.000 0.894 125 L HN 0.108 nan 8.230 nan 0.000 0.432 126 F N 0.400 120.384 119.950 0.057 0.000 2.206 126 F HA -0.154 4.367 4.527 -0.009 0.000 0.298 126 F C 2.517 178.376 175.800 0.097 0.000 1.090 126 F CA 1.221 59.313 58.000 0.154 0.000 1.323 126 F CB -1.198 38.007 39.000 0.342 0.000 1.028 126 F HN 0.083 nan 8.300 nan 0.000 0.492 127 K N 1.134 121.659 120.400 0.208 0.000 2.020 127 K HA -0.225 4.089 4.320 -0.010 0.000 0.212 127 K C 1.803 178.453 176.600 0.082 0.000 1.050 127 K CA 2.065 58.417 56.287 0.108 0.000 0.929 127 K CB -0.531 31.986 32.500 0.029 0.000 0.714 127 K HN 0.281 nan 8.250 nan 0.000 0.443 128 E N 0.209 120.445 120.200 0.059 0.000 2.077 128 E HA -0.159 4.185 4.350 -0.010 0.000 0.193 128 E C 2.043 178.683 176.600 0.067 0.000 0.989 128 E CA 1.569 57.994 56.400 0.042 0.000 0.800 128 E CB -0.179 29.531 29.700 0.017 0.000 0.746 128 E HN 0.288 nan 8.360 nan 0.000 0.452 129 L N 0.529 121.808 121.223 0.094 0.000 1.994 129 L HA -0.173 4.161 4.340 -0.010 0.000 0.208 129 L C 2.512 179.595 176.870 0.355 0.000 1.071 129 L CA 0.632 55.552 54.840 0.132 0.000 0.745 129 L CB -0.580 41.435 42.059 -0.073 0.000 0.892 129 L HN 0.239 nan 8.230 nan 0.000 0.431 130 L N 0.615 121.970 121.223 0.219 0.000 2.187 130 L HA -0.212 4.122 4.340 -0.010 0.000 0.213 130 L C 2.013 178.847 176.870 -0.060 0.000 1.100 130 L CA 1.848 56.680 54.840 -0.014 0.000 0.765 130 L CB -1.237 40.834 42.059 0.019 0.000 0.904 130 L HN 0.403 nan 8.230 nan 0.000 0.437 131 N N -0.850 117.860 118.700 0.017 0.000 2.289 131 N HA -0.058 4.676 4.740 -0.010 0.000 0.184 131 N C 0.803 176.309 175.510 -0.006 0.000 1.016 131 N CA 0.643 53.692 53.050 -0.002 0.000 0.872 131 N CB 0.168 38.661 38.487 0.011 0.000 0.973 131 N HN 0.376 nan 8.380 nan 0.000 0.433 132 A N 0.000 122.841 122.820 0.035 0.000 2.254 132 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 132 A CA 0.000 52.063 52.037 0.044 0.000 0.836 132 A CB 0.000 19.048 19.000 0.080 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486