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 2euc_1_A DATA FIRST_RESID 2 DATA SEQUENCE QYFSPEQQYN AWIVSDLVKQ IFHKRAGCSP GIHELAVFAE EHFHIDIDFV DATA SEQUENCE FSIIXNIGDI EFALTDEIEK KLSGYLSTLL PYVTADXFET SKANAHAFLS DATA SEQUENCE XXXXXAAYHL FV 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.646 176.000 -0.590 0.000 1.003 2 Q CA 0.000 55.620 55.803 -0.305 0.000 1.022 2 Q CB 0.000 28.538 28.738 -0.333 0.000 1.108 3 Y N 1.863 121.822 120.300 -0.569 0.000 2.316 3 Y HA 0.584 5.133 4.550 -0.000 0.000 0.331 3 Y C -1.469 174.053 175.900 -0.631 0.000 1.083 3 Y CA -0.200 57.623 58.100 -0.463 0.000 1.206 3 Y CB 0.531 38.879 38.460 -0.186 0.000 1.195 3 Y HN 0.466 nan 8.280 nan 0.000 0.497 4 F N 4.020 123.443 119.950 -0.877 0.000 2.539 4 F HA 0.328 4.854 4.527 -0.000 0.000 0.328 4 F C 0.102 175.397 175.800 -0.842 0.000 1.148 4 F CA -1.270 56.356 58.000 -0.624 0.000 0.940 4 F CB 1.232 40.080 39.000 -0.253 0.000 1.194 4 F HN 0.532 nan 8.300 nan 0.000 0.438 5 S N 2.594 118.093 115.700 -0.336 0.000 2.569 5 S HA 0.147 4.617 4.470 -0.000 0.000 0.274 5 S C -2.024 172.588 174.600 0.021 0.000 1.353 5 S CA -0.744 57.426 58.200 -0.050 0.000 1.023 5 S CB 0.848 64.172 63.200 0.208 0.000 0.876 5 S HN 0.401 nan 8.310 nan 0.000 0.540 6 P HA -0.076 nan 4.420 nan 0.000 0.218 6 P C 1.373 178.571 177.300 -0.170 0.000 1.149 6 P CA 1.227 64.308 63.100 -0.032 0.000 0.817 6 P CB 0.040 31.806 31.700 0.111 0.000 0.785 7 E N -0.195 120.059 120.200 0.090 0.000 2.204 7 E HA -0.217 4.132 4.350 -0.000 0.000 0.194 7 E C 1.893 178.543 176.600 0.083 0.000 0.989 7 E CA 0.994 57.479 56.400 0.143 0.000 0.824 7 E CB -0.226 29.699 29.700 0.376 0.000 0.756 7 E HN 0.293 nan 8.360 nan 0.000 0.477 8 Q N -0.219 119.664 119.800 0.139 0.000 2.137 8 Q HA -0.118 4.221 4.340 -0.000 0.000 0.198 8 Q C 2.235 178.237 176.000 0.005 0.000 0.960 8 Q CA 1.103 56.999 55.803 0.154 0.000 0.847 8 Q CB 0.058 28.914 28.738 0.196 0.000 0.915 8 Q HN 0.390 nan 8.270 nan 0.000 0.448 9 Q N -0.358 119.438 119.800 -0.006 0.000 2.119 9 Q HA -0.192 4.148 4.340 -0.000 0.000 0.201 9 Q C 1.692 177.709 176.000 0.028 0.000 0.972 9 Q CA 1.204 57.019 55.803 0.019 0.000 0.847 9 Q CB -0.178 28.587 28.738 0.044 0.000 0.903 9 Q HN 0.355 nan 8.270 nan 0.000 0.433 10 Y N 2.341 122.489 120.300 -0.254 0.000 2.036 10 Y HA -0.297 4.252 4.550 -0.000 0.000 0.273 10 Y C 1.998 177.767 175.900 -0.219 0.000 1.135 10 Y CA 1.799 59.702 58.100 -0.328 0.000 1.106 10 Y CB -0.490 37.638 38.460 -0.553 0.000 0.976 10 Y HN 0.098 nan 8.280 nan 0.000 0.483 11 N N 0.364 118.894 118.700 -0.284 0.000 2.091 11 N HA -0.269 4.471 4.740 -0.000 0.000 0.193 11 N C 1.921 177.291 175.510 -0.233 0.000 1.021 11 N CA 1.640 54.423 53.050 -0.445 0.000 0.862 11 N CB -0.649 37.271 38.487 -0.945 0.000 1.018 11 N HN 0.544 nan 8.380 nan 0.000 0.429 12 A N 1.350 124.092 122.820 -0.129 0.000 1.908 12 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 12 A C 2.022 179.579 177.584 -0.045 0.000 1.181 12 A CA 1.171 53.173 52.037 -0.058 0.000 0.627 12 A CB -1.041 17.907 19.000 -0.086 0.000 0.818 12 A HN 0.618 nan 8.150 nan 0.000 0.445 13 W N 0.952 122.118 121.300 -0.222 0.000 2.388 13 W HA -0.149 4.510 4.660 -0.001 0.000 0.294 13 W C 1.508 177.849 176.519 -0.297 0.000 1.212 13 W CA 1.558 58.755 57.345 -0.248 0.000 1.271 13 W CB -0.298 29.009 29.460 -0.254 0.000 1.126 13 W HN 0.284 nan 8.180 nan 0.000 0.535 14 I N 1.063 121.561 120.570 -0.120 0.000 2.179 14 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 14 I C 2.487 178.461 176.117 -0.238 0.000 1.088 14 I CA 1.153 62.313 61.300 -0.234 0.000 1.357 14 I CB -1.743 36.022 38.000 -0.391 0.000 1.051 14 I HN -0.194 nan 8.210 nan 0.000 0.409 15 V N 0.911 120.720 119.914 -0.174 0.000 2.231 15 V HA -0.346 3.774 4.120 -0.000 0.000 0.250 15 V C 2.688 178.651 176.094 -0.220 0.000 1.058 15 V CA 2.443 64.664 62.300 -0.131 0.000 1.022 15 V CB -1.103 30.703 31.823 -0.027 0.000 0.640 15 V HN 0.375 nan 8.190 nan 0.000 0.445 16 S N -0.731 114.797 115.700 -0.287 0.000 2.387 16 S HA -0.273 4.197 4.470 -0.000 0.000 0.230 16 S C 1.758 176.121 174.600 -0.395 0.000 1.035 16 S CA 1.925 59.915 58.200 -0.350 0.000 1.014 16 S CB -0.449 62.498 63.200 -0.422 0.000 0.836 16 S HN 0.701 nan 8.310 nan 0.000 0.466 17 D N 0.555 120.682 120.400 -0.455 0.000 2.194 17 D HA 0.091 4.731 4.640 -0.000 0.000 0.204 17 D C 1.844 178.022 176.300 -0.204 0.000 0.964 17 D CA 0.450 54.243 54.000 -0.344 0.000 0.846 17 D CB -0.014 40.618 40.800 -0.279 0.000 0.962 17 D HN 0.264 nan 8.370 nan 0.000 0.490 18 L N -0.219 120.892 121.223 -0.187 0.000 2.005 18 L HA -0.102 4.237 4.340 -0.000 0.000 0.207 18 L C 2.481 179.276 176.870 -0.125 0.000 1.072 18 L CA 0.758 55.523 54.840 -0.124 0.000 0.744 18 L CB -0.722 41.277 42.059 -0.099 0.000 0.895 18 L HN 0.022 nan 8.230 nan 0.000 0.433 19 V N 0.129 119.942 119.914 -0.168 0.000 2.469 19 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 19 V C 2.627 178.683 176.094 -0.064 0.000 1.064 19 V CA 1.909 64.136 62.300 -0.123 0.000 1.066 19 V CB -0.334 31.420 31.823 -0.115 0.000 0.667 19 V HN 0.428 nan 8.190 nan 0.000 0.461 20 K N -0.603 119.713 120.400 -0.140 0.000 1.973 20 K HA -0.214 4.106 4.320 -0.000 0.000 0.210 20 K C 2.230 178.792 176.600 -0.063 0.000 1.045 20 K CA 2.131 58.319 56.287 -0.165 0.000 0.937 20 K CB -0.298 32.075 32.500 -0.212 0.000 0.721 20 K HN 0.601 nan 8.250 nan 0.000 0.438 21 Q N 0.357 120.119 119.800 -0.062 0.000 2.197 21 Q HA -0.160 4.180 4.340 -0.000 0.000 0.207 21 Q C 2.095 178.088 176.000 -0.012 0.000 0.984 21 Q CA 1.572 57.347 55.803 -0.046 0.000 0.869 21 Q CB -0.156 28.539 28.738 -0.072 0.000 0.906 21 Q HN 0.404 nan 8.270 nan 0.000 0.426 22 I N -0.345 120.232 120.570 0.013 0.000 2.493 22 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 22 I C 1.939 178.099 176.117 0.071 0.000 1.160 22 I CA 0.762 62.104 61.300 0.070 0.000 1.445 22 I CB -0.120 37.951 38.000 0.119 0.000 1.086 22 I HN 0.174 nan 8.210 nan 0.000 0.433 23 F N 0.899 120.707 119.950 -0.237 0.000 2.128 23 F HA -0.125 4.402 4.527 -0.000 0.000 0.295 23 F C 1.838 177.550 175.800 -0.146 0.000 1.100 23 F CA 1.057 58.780 58.000 -0.461 0.000 1.260 23 F CB -0.330 38.225 39.000 -0.742 0.000 1.009 23 F HN 0.036 nan 8.300 nan 0.000 0.476 24 H N 0.522 119.693 119.070 0.169 0.000 2.982 24 H HA 0.258 4.814 4.556 -0.000 0.000 0.261 24 H C 0.516 175.861 175.328 0.029 0.000 1.603 24 H CA -0.043 56.066 56.048 0.102 0.000 1.398 24 H CB 0.002 29.803 29.762 0.065 0.000 1.693 24 H HN 0.279 nan 8.280 nan 0.000 0.535 25 K N 2.585 123.073 120.400 0.147 0.000 2.163 25 K HA -0.058 4.262 4.320 -0.000 0.000 0.139 25 K C 1.629 178.242 176.600 0.023 0.000 2.374 25 K CA 0.421 56.733 56.287 0.041 0.000 1.245 25 K CB -0.340 32.156 32.500 -0.007 0.000 2.645 25 K HN 0.373 nan 8.250 nan 0.000 0.442 26 R N 0.977 121.461 120.500 -0.026 0.000 2.056 26 R HA 0.342 4.682 4.340 -0.000 0.000 0.227 26 R C 0.489 176.720 176.300 -0.115 0.000 1.149 26 R CA 1.359 57.409 56.100 -0.083 0.000 0.937 26 R CB -0.351 29.873 30.300 -0.126 0.000 0.835 26 R HN 0.231 nan 8.270 nan 0.000 0.430 27 A N -0.953 121.739 122.820 -0.213 0.000 2.272 27 A HA 0.441 4.761 4.320 -0.000 0.000 0.275 27 A C 1.050 178.632 177.584 -0.004 0.000 1.096 27 A CA -0.037 51.906 52.037 -0.157 0.000 0.822 27 A CB 0.770 19.602 19.000 -0.281 0.000 1.088 27 A HN 0.557 nan 8.150 nan 0.000 0.495 28 G N -1.109 107.689 108.800 -0.002 0.000 2.411 28 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.213 28 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.213 28 G C 1.300 176.133 174.900 -0.111 0.000 1.166 28 G CA 1.364 46.471 45.100 0.012 0.000 0.802 28 G HN 1.183 nan 8.290 nan 0.000 0.533 29 C N 0.751 119.978 119.300 -0.121 0.000 5.573 29 C HA 0.617 5.077 4.460 -0.000 0.000 0.201 29 C C 0.960 175.732 174.990 -0.364 0.000 2.543 29 C CA 0.360 59.246 59.018 -0.220 0.000 1.818 29 C CB -0.266 27.427 27.740 -0.078 0.000 1.935 29 C HN 0.694 nan 8.230 nan 0.000 0.181 30 S N -0.771 114.846 115.700 -0.139 0.000 2.537 30 S HA 0.673 5.143 4.470 -0.000 0.000 0.271 30 S C -3.133 171.351 174.600 -0.193 0.000 1.148 30 S CA -0.749 57.381 58.200 -0.117 0.000 0.868 30 S CB 0.501 63.615 63.200 -0.144 0.000 1.115 30 S HN 0.642 nan 8.310 nan 0.000 0.461 31 P HA 0.398 nan 4.420 nan 0.000 0.275 31 P C 0.133 177.171 177.300 -0.437 0.000 1.262 31 P CA 0.002 62.544 63.100 -0.931 0.000 0.834 31 P CB 0.027 31.098 31.700 -1.048 0.000 1.098 32 G N -1.331 107.239 108.800 -0.383 0.000 2.571 32 G HA2 0.411 4.370 3.960 -0.000 0.000 0.304 32 G HA3 0.411 4.370 3.960 -0.000 0.000 0.304 32 G C 0.703 175.522 174.900 -0.134 0.000 1.314 32 G CA -0.686 44.309 45.100 -0.176 0.000 0.975 32 G HN 0.377 nan 8.290 nan 0.000 0.485 33 I N -0.113 120.419 120.570 -0.064 0.000 2.118 33 I HA -0.279 3.890 4.170 -0.000 0.000 0.241 33 I C 2.371 178.542 176.117 0.090 0.000 1.070 33 I CA 1.841 63.142 61.300 0.002 0.000 1.327 33 I CB -0.203 37.791 38.000 -0.010 0.000 1.034 33 I HN 0.695 nan 8.210 nan 0.000 0.405 34 H N 0.589 119.660 119.070 0.002 0.000 2.395 34 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 34 H C 2.131 177.467 175.328 0.013 0.000 1.070 34 H CA 1.737 57.798 56.048 0.023 0.000 1.356 34 H CB 0.052 29.824 29.762 0.016 0.000 1.401 34 H HN 0.266 nan 8.280 nan 0.000 0.524 35 E N -0.230 119.951 120.200 -0.031 0.000 2.005 35 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 35 E C 2.108 178.664 176.600 -0.073 0.000 1.010 35 E CA 1.276 57.643 56.400 -0.056 0.000 0.825 35 E CB -0.281 29.390 29.700 -0.048 0.000 0.769 35 E HN 0.357 nan 8.360 nan 0.000 0.456 36 L N 0.788 121.888 121.223 -0.206 0.000 2.197 36 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 36 L C 1.996 178.853 176.870 -0.022 0.000 1.095 36 L CA 2.189 56.917 54.840 -0.187 0.000 0.764 36 L CB -0.685 41.194 42.059 -0.299 0.000 0.897 36 L HN 0.240 nan 8.230 nan 0.000 0.436 37 A N -1.367 121.400 122.820 -0.088 0.000 1.855 37 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 37 A C 2.180 179.696 177.584 -0.114 0.000 1.191 37 A CA 1.902 53.856 52.037 -0.139 0.000 0.613 37 A CB -1.013 17.897 19.000 -0.150 0.000 0.829 37 A HN 0.281 nan 8.150 nan 0.000 0.442 38 V N -1.155 118.668 119.914 -0.151 0.000 2.407 38 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 38 V C 2.307 178.377 176.094 -0.040 0.000 1.055 38 V CA 1.927 64.153 62.300 -0.124 0.000 1.049 38 V CB -1.158 30.574 31.823 -0.152 0.000 0.662 38 V HN 0.582 nan 8.190 nan 0.000 0.455 39 F N 1.713 121.634 119.950 -0.048 0.000 2.216 39 F HA -0.063 4.464 4.527 -0.001 0.000 0.300 39 F C 2.173 178.061 175.800 0.146 0.000 1.085 39 F CA 1.245 59.297 58.000 0.086 0.000 1.326 39 F CB -0.219 38.997 39.000 0.359 0.000 1.027 39 F HN 0.087 nan 8.300 nan 0.000 0.497 40 A N -0.900 122.063 122.820 0.238 0.000 2.132 40 A HA 0.002 4.322 4.320 -0.000 0.000 0.213 40 A C 2.155 179.750 177.584 0.019 0.000 1.154 40 A CA 0.866 53.000 52.037 0.162 0.000 0.753 40 A CB -0.434 18.575 19.000 0.015 0.000 0.826 40 A HN 0.368 nan 8.150 nan 0.000 0.469 41 E N 0.709 120.874 120.200 -0.059 0.000 2.045 41 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 41 E C 2.071 178.632 176.600 -0.065 0.000 0.968 41 E CA 1.326 57.683 56.400 -0.072 0.000 0.813 41 E CB -0.217 29.424 29.700 -0.099 0.000 0.780 41 E HN 0.858 nan 8.360 nan 0.000 0.455 42 E N -0.792 119.294 120.200 -0.190 0.000 2.106 42 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 42 E C 1.750 178.140 176.600 -0.349 0.000 0.984 42 E CA 1.364 57.608 56.400 -0.260 0.000 0.806 42 E CB -0.485 28.975 29.700 -0.400 0.000 0.750 42 E HN 0.412 nan 8.360 nan 0.000 0.458 43 H N -1.521 117.304 119.070 -0.408 0.000 2.465 43 H HA 0.138 4.694 4.556 -0.000 0.000 0.289 43 H C 0.445 175.160 175.328 -1.022 0.000 1.022 43 H CA 0.854 56.418 56.048 -0.808 0.000 1.340 43 H CB 0.326 29.350 29.762 -1.229 0.000 1.437 43 H HN 0.159 nan 8.280 nan 0.000 0.539 44 F N -1.181 118.692 119.950 -0.128 0.000 2.772 44 F HA 0.207 4.734 4.527 -0.001 0.000 0.316 44 F C 0.057 175.861 175.800 0.007 0.000 1.114 44 F CA -0.235 57.711 58.000 -0.090 0.000 1.191 44 F CB 0.041 38.989 39.000 -0.087 0.000 1.065 44 F HN 0.136 nan 8.300 nan 0.000 0.534 45 H N 0.261 119.321 119.070 -0.016 0.000 2.776 45 H HA -0.175 4.381 4.556 -0.000 0.000 0.300 45 H C 0.141 175.442 175.328 -0.044 0.000 1.161 45 H CA 0.102 56.139 56.048 -0.019 0.000 1.147 45 H CB -1.233 28.542 29.762 0.021 0.000 1.366 45 H HN 0.234 nan 8.280 nan 0.000 0.397 46 I N 0.974 121.503 120.570 -0.068 0.000 2.385 46 I HA 0.047 4.217 4.170 -0.000 0.000 0.294 46 I C 0.698 176.631 176.117 -0.306 0.000 0.988 46 I CA -0.258 60.746 61.300 -0.492 0.000 1.265 46 I CB 1.222 38.820 38.000 -0.669 0.000 1.388 46 I HN 0.082 nan 8.210 nan 0.000 0.480 47 D N 6.861 127.136 120.400 -0.209 0.000 2.468 47 D HA 0.217 4.857 4.640 -0.000 0.000 0.218 47 D C 1.055 177.339 176.300 -0.026 0.000 1.155 47 D CA -0.016 53.987 54.000 0.005 0.000 0.924 47 D CB 0.627 41.540 40.800 0.188 0.000 1.029 47 D HN 0.416 nan 8.370 nan 0.000 0.515 48 I N 2.000 122.447 120.570 -0.205 0.000 2.286 48 I HA -0.251 3.918 4.170 -0.000 0.000 0.248 48 I C 1.427 177.326 176.117 -0.363 0.000 1.115 48 I CA 0.731 61.768 61.300 -0.438 0.000 1.392 48 I CB 0.079 37.701 38.000 -0.631 0.000 1.065 48 I HN 0.347 nan 8.210 nan 0.000 0.418 49 D N 1.003 121.331 120.400 -0.119 0.000 2.108 49 D HA -0.266 4.374 4.640 -0.000 0.000 0.190 49 D C 1.911 178.257 176.300 0.077 0.000 0.995 49 D CA 1.504 55.515 54.000 0.017 0.000 0.834 49 D CB -0.663 40.182 40.800 0.075 0.000 0.967 49 D HN 0.249 nan 8.370 nan 0.000 0.446 50 F N 2.011 121.963 119.950 0.003 0.000 2.043 50 F HA -0.299 4.227 4.527 -0.001 0.000 0.297 50 F C 2.304 178.107 175.800 0.004 0.000 1.118 50 F CA 1.426 59.444 58.000 0.031 0.000 1.202 50 F CB -0.638 38.410 39.000 0.079 0.000 0.965 50 F HN -0.184 nan 8.300 nan 0.000 0.482 51 V N 0.061 119.893 119.914 -0.137 0.000 2.287 51 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 51 V C 2.420 178.446 176.094 -0.114 0.000 1.053 51 V CA 2.067 64.228 62.300 -0.232 0.000 1.027 51 V CB -1.020 30.727 31.823 -0.125 0.000 0.646 51 V HN 0.302 nan 8.190 nan 0.000 0.447 52 F N 0.887 120.748 119.950 -0.148 0.000 2.171 52 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 52 F C 2.725 178.458 175.800 -0.113 0.000 1.090 52 F CA 1.251 59.178 58.000 -0.122 0.000 1.293 52 F CB -1.362 37.592 39.000 -0.076 0.000 1.013 52 F HN 0.092 nan 8.300 nan 0.000 0.486 53 S N 0.438 116.180 115.700 0.070 0.000 2.370 53 S HA -0.180 4.290 4.470 -0.000 0.000 0.226 53 S C 2.049 176.605 174.600 -0.072 0.000 1.033 53 S CA 1.259 59.475 58.200 0.027 0.000 1.011 53 S CB -0.409 62.802 63.200 0.020 0.000 0.852 53 S HN 0.133 nan 8.310 nan 0.000 0.457 54 I N 1.471 121.812 120.570 -0.381 0.000 2.226 54 I HA -0.080 4.089 4.170 -0.000 0.000 0.245 54 I C 1.238 177.263 176.117 -0.155 0.000 1.100 54 I CA 0.571 61.492 61.300 -0.633 0.000 1.374 54 I CB -0.845 36.665 38.000 -0.817 0.000 1.057 54 I HN 0.217 nan 8.210 nan 0.000 0.413 58 I N 1.667 122.320 120.570 0.139 0.000 2.519 58 I HA 0.447 4.617 4.170 -0.000 0.000 0.287 58 I C 1.078 177.270 176.117 0.126 0.000 1.047 58 I CA 0.531 61.896 61.300 0.108 0.000 1.381 58 I CB 0.864 38.910 38.000 0.076 0.000 1.417 58 I HN 0.199 nan 8.210 nan 0.000 0.540 59 G N 4.525 113.393 108.800 0.113 0.000 2.731 59 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 59 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 59 G C -1.049 173.943 174.900 0.153 0.000 1.395 59 G CA -0.824 44.347 45.100 0.118 0.000 0.870 59 G HN 0.604 nan 8.290 nan 0.000 0.591 60 D N -0.894 119.591 120.400 0.141 0.000 2.487 60 D HA 0.838 5.478 4.640 -0.000 0.000 0.262 60 D C 0.202 176.617 176.300 0.191 0.000 1.130 60 D CA -0.099 54.004 54.000 0.171 0.000 1.038 60 D CB 1.801 42.676 40.800 0.125 0.000 1.142 60 D HN 0.693 nan 8.370 nan 0.000 0.575 61 I N -0.497 120.207 120.570 0.223 0.000 3.006 61 I HA 0.160 4.329 4.170 -0.000 0.000 0.306 61 I C 0.607 176.839 176.117 0.192 0.000 1.250 61 I CA -0.249 61.196 61.300 0.242 0.000 0.996 61 I CB 2.021 40.243 38.000 0.370 0.000 1.261 61 I HN 0.327 nan 8.210 nan 0.000 0.442 62 E N 3.066 123.350 120.200 0.140 0.000 2.011 62 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 62 E C 0.097 176.736 176.600 0.064 0.000 0.980 62 E CA 1.343 57.764 56.400 0.036 0.000 0.814 62 E CB -0.092 29.559 29.700 -0.082 0.000 0.775 62 E HN 0.455 nan 8.360 nan 0.000 0.454 63 F N 1.318 121.312 119.950 0.074 0.000 2.600 63 F HA 0.106 4.633 4.527 -0.000 0.000 0.369 63 F C 0.171 176.053 175.800 0.138 0.000 1.164 63 F CA -0.274 57.762 58.000 0.060 0.000 1.375 63 F CB -0.635 38.350 39.000 -0.024 0.000 1.633 63 F HN -0.082 nan 8.300 nan 0.000 0.624 64 A N 1.724 124.746 122.820 0.336 0.000 2.915 64 A HA 0.425 4.745 4.320 -0.000 0.000 0.292 64 A C 0.301 178.053 177.584 0.281 0.000 1.632 64 A CA -0.050 52.195 52.037 0.348 0.000 1.337 64 A CB -0.437 18.756 19.000 0.320 0.000 1.111 64 A HN 0.637 nan 8.150 nan 0.000 0.569 65 L N 1.238 122.622 121.223 0.268 0.000 2.879 65 L HA 0.577 4.917 4.340 -0.000 0.000 0.209 65 L C 1.321 178.298 176.870 0.178 0.000 1.461 65 L CA 0.704 55.660 54.840 0.195 0.000 2.632 65 L CB 0.660 42.816 42.059 0.163 0.000 2.474 65 L HN 0.441 nan 8.230 nan 0.000 0.919 66 T N -2.892 111.730 114.554 0.114 0.000 3.786 66 T HA 0.021 4.370 4.350 -0.000 0.000 0.312 66 T C 0.554 175.242 174.700 -0.019 0.000 0.902 66 T CA 0.217 62.366 62.100 0.081 0.000 1.133 66 T CB -0.272 68.647 68.868 0.085 0.000 1.109 66 T HN 0.221 nan 8.240 nan 0.000 0.521 67 D N 1.764 122.147 120.400 -0.029 0.000 2.224 67 D HA 0.017 4.656 4.640 -0.000 0.000 0.205 67 D C 1.947 178.167 176.300 -0.133 0.000 0.965 67 D CA 1.040 54.988 54.000 -0.086 0.000 0.852 67 D CB 0.227 40.993 40.800 -0.056 0.000 0.947 67 D HN 0.588 nan 8.370 nan 0.000 0.494 68 E N 0.052 120.187 120.200 -0.108 0.000 2.042 68 E HA 0.017 4.366 4.350 -0.000 0.000 0.189 68 E C 2.046 178.556 176.600 -0.149 0.000 0.974 68 E CA 0.027 56.303 56.400 -0.206 0.000 0.806 68 E CB 0.038 29.607 29.700 -0.219 0.000 0.769 68 E HN 0.192 nan 8.360 nan 0.000 0.451 69 I N 1.388 121.965 120.570 0.011 0.000 3.102 69 I HA -0.229 3.941 4.170 -0.000 0.000 0.278 69 I C 2.029 178.185 176.117 0.065 0.000 1.316 69 I CA 0.933 62.335 61.300 0.169 0.000 1.425 69 I CB 0.071 38.219 38.000 0.246 0.000 1.073 69 I HN 0.188 nan 8.210 nan 0.000 0.503 70 E N 0.831 120.926 120.200 -0.175 0.000 2.182 70 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 70 E C 2.006 178.441 176.600 -0.275 0.000 0.933 70 E CA 0.308 56.413 56.400 -0.492 0.000 0.940 70 E CB 0.030 29.282 29.700 -0.748 0.000 0.945 70 E HN 0.402 nan 8.360 nan 0.000 0.477 71 K N 1.201 121.458 120.400 -0.238 0.000 2.362 71 K HA -0.164 4.156 4.320 -0.000 0.000 0.202 71 K C 1.867 178.345 176.600 -0.203 0.000 1.045 71 K CA 1.484 57.661 56.287 -0.182 0.000 0.936 71 K CB -0.028 32.361 32.500 -0.185 0.000 0.747 71 K HN -0.025 nan 8.250 nan 0.000 0.467 72 K N 0.733 120.984 120.400 -0.248 0.000 2.044 72 K HA 0.111 4.431 4.320 -0.000 0.000 0.204 72 K C 1.974 178.303 176.600 -0.451 0.000 1.045 72 K CA 0.616 56.658 56.287 -0.408 0.000 0.951 72 K CB -0.019 32.169 32.500 -0.520 0.000 0.738 72 K HN 0.156 nan 8.250 nan 0.000 0.443 73 L N 1.192 122.376 121.223 -0.065 0.000 2.056 73 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 73 L C 2.577 179.540 176.870 0.154 0.000 1.078 73 L CA 1.592 56.510 54.840 0.130 0.000 0.749 73 L CB -0.462 41.863 42.059 0.444 0.000 0.901 73 L HN 0.364 nan 8.230 nan 0.000 0.433 74 S N -0.403 115.412 115.700 0.191 0.000 2.399 74 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 74 S C 2.036 176.693 174.600 0.095 0.000 1.022 74 S CA 0.977 59.292 58.200 0.192 0.000 0.983 74 S CB -0.825 62.475 63.200 0.167 0.000 0.803 74 S HN 0.435 nan 8.310 nan 0.000 0.480 75 G N 0.123 108.911 108.800 -0.020 0.000 2.422 75 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.218 75 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.218 75 G C 1.208 176.197 174.900 0.148 0.000 1.146 75 G CA 0.867 45.963 45.100 -0.006 0.000 0.769 75 G HN 0.558 nan 8.290 nan 0.000 0.547 76 Y N 0.625 120.977 120.300 0.087 0.000 2.220 76 Y HA 0.118 4.668 4.550 -0.001 0.000 0.291 76 Y C 2.787 178.727 175.900 0.067 0.000 1.129 76 Y CA -0.124 58.024 58.100 0.079 0.000 1.161 76 Y CB -0.904 37.600 38.460 0.073 0.000 0.997 76 Y HN 0.073 nan 8.280 nan 0.000 0.522 77 L N -0.802 120.568 121.223 0.245 0.000 1.971 77 L HA -0.290 4.050 4.340 -0.000 0.000 0.215 77 L C 2.417 179.376 176.870 0.147 0.000 1.072 77 L CA 1.900 56.843 54.840 0.171 0.000 0.758 77 L CB -1.000 41.161 42.059 0.170 0.000 0.889 77 L HN 0.080 nan 8.230 nan 0.000 0.433 78 S N -0.940 114.840 115.700 0.134 0.000 2.402 78 S HA -0.212 4.258 4.470 -0.000 0.000 0.233 78 S C 1.926 176.592 174.600 0.109 0.000 1.030 78 S CA 1.901 60.160 58.200 0.099 0.000 1.003 78 S CB -0.445 62.804 63.200 0.081 0.000 0.813 78 S HN 0.461 nan 8.310 nan 0.000 0.477 79 T N 1.851 116.502 114.554 0.162 0.000 2.904 79 T HA 0.148 4.497 4.350 -0.000 0.000 0.267 79 T C 1.574 176.428 174.700 0.257 0.000 1.059 79 T CA 0.789 63.020 62.100 0.219 0.000 1.137 79 T CB -0.147 68.886 68.868 0.276 0.000 0.879 79 T HN 0.282 nan 8.240 nan 0.000 0.467 80 L N -0.218 121.092 121.223 0.146 0.000 2.357 80 L HA 0.247 4.587 4.340 -0.000 0.000 0.211 80 L C 2.232 179.182 176.870 0.132 0.000 1.075 80 L CA 0.219 55.115 54.840 0.093 0.000 0.830 80 L CB -0.336 41.668 42.059 -0.093 0.000 0.996 80 L HN 0.184 nan 8.230 nan 0.000 0.467 81 L N 0.529 121.811 121.223 0.099 0.000 2.010 81 L HA -0.243 4.096 4.340 -0.000 0.000 0.219 81 L C -0.156 176.716 176.870 0.003 0.000 1.077 81 L CA 1.999 56.882 54.840 0.070 0.000 0.773 81 L CB -1.839 40.243 42.059 0.038 0.000 0.892 81 L HN 0.205 nan 8.230 nan 0.000 0.436 82 P HA -0.221 nan 4.420 nan 0.000 0.218 82 P C 0.875 178.017 177.300 -0.262 0.000 1.152 82 P CA 1.673 64.625 63.100 -0.247 0.000 0.857 82 P CB -0.096 31.346 31.700 -0.429 0.000 0.787 83 Y N -1.755 118.582 120.300 0.062 0.000 2.490 83 Y HA 0.113 4.663 4.550 -0.000 0.000 0.281 83 Y C 1.166 177.094 175.900 0.048 0.000 1.174 83 Y CA -0.382 57.759 58.100 0.070 0.000 1.295 83 Y CB -0.510 38.029 38.460 0.131 0.000 1.062 83 Y HN -0.165 nan 8.280 nan 0.000 0.522 84 V N -2.334 117.668 119.914 0.146 0.000 2.715 84 V HA 0.730 4.850 4.120 -0.000 0.000 0.310 84 V C 0.223 176.363 176.094 0.077 0.000 1.054 84 V CA -0.867 61.502 62.300 0.115 0.000 0.928 84 V CB 1.312 33.216 31.823 0.135 0.000 1.007 84 V HN 0.119 nan 8.190 nan 0.000 0.437 85 T N 0.794 115.391 114.554 0.071 0.000 2.852 85 T HA 0.696 5.046 4.350 -0.000 0.000 0.281 85 T C 1.383 176.126 174.700 0.071 0.000 0.993 85 T CA 0.048 62.176 62.100 0.048 0.000 0.933 85 T CB 1.339 70.229 68.868 0.037 0.000 1.187 85 T HN 1.360 nan 8.240 nan 0.000 0.559 86 A N 0.437 123.284 122.820 0.044 0.000 1.877 86 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 86 A C 1.172 178.829 177.584 0.123 0.000 1.186 86 A CA 1.060 53.135 52.037 0.063 0.000 0.620 86 A CB -1.063 17.953 19.000 0.028 0.000 0.822 86 A HN 0.894 nan 8.150 nan 0.000 0.443 90 E N 0.456 120.803 120.200 0.246 0.000 2.153 90 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 90 E C 1.766 178.408 176.600 0.071 0.000 0.988 90 E CA 1.978 58.474 56.400 0.160 0.000 0.811 90 E CB -0.515 29.282 29.700 0.161 0.000 0.746 90 E HN 0.465 nan 8.360 nan 0.000 0.466 91 T N 0.979 115.564 114.554 0.052 0.000 2.777 91 T HA -0.133 4.216 4.350 -0.000 0.000 0.266 91 T C 2.133 176.847 174.700 0.023 0.000 1.040 91 T CA 1.761 63.884 62.100 0.039 0.000 1.141 91 T CB -0.200 68.685 68.868 0.028 0.000 0.868 91 T HN 0.319 nan 8.240 nan 0.000 0.444 92 S N 1.586 117.263 115.700 -0.039 0.000 2.387 92 S HA -0.020 4.450 4.470 -0.000 0.000 0.226 92 S C 1.948 176.497 174.600 -0.086 0.000 1.026 92 S CA 0.643 58.815 58.200 -0.047 0.000 0.972 92 S CB -0.282 62.823 63.200 -0.159 0.000 0.814 92 S HN 0.425 nan 8.310 nan 0.000 0.477 93 K N 1.671 121.971 120.400 -0.166 0.000 2.057 93 K HA 0.045 4.365 4.320 -0.000 0.000 0.207 93 K C 2.611 179.289 176.600 0.130 0.000 1.049 93 K CA 1.217 57.450 56.287 -0.090 0.000 0.931 93 K CB -0.619 31.902 32.500 0.035 0.000 0.714 93 K HN 0.497 nan 8.250 nan 0.000 0.440 94 A N 2.453 125.362 122.820 0.149 0.000 1.858 94 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 94 A C 1.861 179.510 177.584 0.109 0.000 1.190 94 A CA 1.719 53.865 52.037 0.183 0.000 0.617 94 A CB -0.610 18.458 19.000 0.113 0.000 0.827 94 A HN 0.259 nan 8.150 nan 0.000 0.443 95 N N 0.531 119.272 118.700 0.067 0.000 2.137 95 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 95 N C 1.868 177.247 175.510 -0.220 0.000 1.017 95 N CA 1.565 54.640 53.050 0.043 0.000 0.859 95 N CB -0.588 38.027 38.487 0.214 0.000 1.002 95 N HN 0.515 nan 8.380 nan 0.000 0.428 96 A N 1.119 123.736 122.820 -0.339 0.000 1.845 96 A HA -0.171 4.148 4.320 -0.000 0.000 0.215 96 A C 1.863 179.206 177.584 -0.401 0.000 1.195 96 A CA 1.589 53.154 52.037 -0.787 0.000 0.616 96 A CB -1.129 17.471 19.000 -0.667 0.000 0.832 96 A HN 0.408 nan 8.150 nan 0.000 0.443 97 H N -0.339 118.737 119.070 0.010 0.000 2.387 97 H HA -0.005 4.550 4.556 -0.001 0.000 0.299 97 H C 2.361 177.658 175.328 -0.051 0.000 1.099 97 H CA 1.481 57.560 56.048 0.052 0.000 1.315 97 H CB -0.119 29.708 29.762 0.109 0.000 1.380 97 H HN 0.541 nan 8.280 nan 0.000 0.513 98 A N 0.491 123.328 122.820 0.029 0.000 1.972 98 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 98 A C 2.006 179.543 177.584 -0.078 0.000 1.169 98 A CA 1.363 53.393 52.037 -0.011 0.000 0.635 98 A CB -0.734 18.269 19.000 0.005 0.000 0.810 98 A HN 0.511 nan 8.150 nan 0.000 0.446 99 F N -0.287 119.432 119.950 -0.386 0.000 2.512 99 F HA 0.241 4.768 4.527 -0.000 0.000 0.296 99 F C 0.840 176.452 175.800 -0.312 0.000 1.110 99 F CA 0.478 58.194 58.000 -0.474 0.000 1.446 99 F CB 0.065 38.402 39.000 -1.105 0.000 1.092 99 F HN 0.042 nan 8.300 nan 0.000 0.554 100 L N 0.779 121.743 121.223 -0.431 0.000 3.036 100 L HA 0.304 4.643 4.340 -0.000 0.000 0.237 100 L C -0.195 176.576 176.870 -0.166 0.000 1.319 100 L CA -0.187 54.420 54.840 -0.389 0.000 1.112 100 L CB -0.615 41.278 42.059 -0.276 0.000 1.480 100 L HN -0.002 nan 8.230 nan 0.000 0.506 108 A N 1.549 124.119 122.820 -0.417 0.000 2.312 108 A HA 0.860 5.180 4.320 -0.000 0.000 0.326 108 A C -0.988 176.289 177.584 -0.512 0.000 1.172 108 A CA -0.303 51.529 52.037 -0.341 0.000 0.821 108 A CB 0.410 19.287 19.000 -0.205 0.000 1.166 108 A HN 1.019 nan 8.150 nan 0.000 0.493 109 Y N 0.336 120.512 120.300 -0.205 0.000 2.549 109 Y HA 0.391 4.941 4.550 -0.001 0.000 0.339 109 Y C 0.635 176.468 175.900 -0.112 0.000 1.053 109 Y CA -0.572 57.336 58.100 -0.320 0.000 1.105 109 Y CB 1.191 39.145 38.460 -0.843 0.000 1.258 109 Y HN 0.742 nan 8.280 nan 0.000 0.478 110 H N 2.821 121.961 119.070 0.118 0.000 2.620 110 H HA 0.311 4.867 4.556 -0.000 0.000 0.313 110 H C -1.478 173.999 175.328 0.248 0.000 1.075 110 H CA -0.617 55.542 56.048 0.186 0.000 1.397 110 H CB 0.796 30.672 29.762 0.190 0.000 1.446 110 H HN 0.522 nan 8.280 nan 0.000 0.493 111 L N 6.704 127.823 121.223 -0.173 0.000 2.290 111 L HA 0.162 4.502 4.340 -0.000 0.000 0.284 111 L C 0.205 177.018 176.870 -0.094 0.000 1.078 111 L CA 0.043 54.846 54.840 -0.062 0.000 0.815 111 L CB -0.086 42.030 42.059 0.095 0.000 1.162 111 L HN 0.521 nan 8.230 nan 0.000 0.435 112 F N 3.056 123.033 119.950 0.046 0.000 2.602 112 F HA 0.100 4.627 4.527 -0.001 0.000 0.385 112 F C 1.026 176.862 175.800 0.059 0.000 1.063 112 F CA -0.457 57.601 58.000 0.096 0.000 1.233 112 F CB 0.183 39.251 39.000 0.114 0.000 1.067 112 F HN 0.252 nan 8.300 nan 0.000 0.564 113 V N 0.000 120.081 119.914 0.278 0.000 2.409 113 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 113 V CA 0.000 62.399 62.300 0.165 0.000 1.235 113 V CB 0.000 31.900 31.823 0.128 0.000 1.184 113 V HN 0.000 nan 8.190 nan 0.000 0.556