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 2xzm_1_F DATA FIRST_RESID 13 DATA SEQUENCE DDFQTHIHIR VEQRRGRKCF TTVEGIPPEF DYEKIMKYWK KWLSCNATIV DATA SEQUENCE EEDEGKKVIK LNGDHRNQIQ QFLSEEGIAA VDNITIHGI 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.392 176.300 0.153 0.000 2.045 13 D CA 0.000 54.059 54.000 0.098 0.000 0.868 13 D CB 0.000 40.846 40.800 0.077 0.000 0.688 14 D N 1.465 121.967 120.400 0.170 0.000 3.038 14 D HA 0.027 4.667 4.640 0.000 0.000 0.243 14 D C 1.417 177.848 176.300 0.220 0.000 1.245 14 D CA -0.351 53.787 54.000 0.230 0.000 0.871 14 D CB -0.121 40.812 40.800 0.222 0.000 1.089 14 D HN 0.355 nan 8.370 nan 0.000 0.464 15 F N 1.544 121.518 119.950 0.041 0.000 2.146 15 F HA -0.090 4.437 4.527 0.000 0.000 0.298 15 F C 1.199 176.956 175.800 -0.072 0.000 1.096 15 F CA 0.858 58.853 58.000 -0.009 0.000 1.275 15 F CB -0.089 38.905 39.000 -0.010 0.000 1.008 15 F HN -0.019 nan 8.300 nan 0.000 0.480 16 Q N 0.647 120.337 119.800 -0.182 0.000 2.498 16 Q HA -0.019 4.321 4.340 0.000 0.000 0.299 16 Q C -0.191 175.391 176.000 -0.696 0.000 1.178 16 Q CA 0.977 56.526 55.803 -0.422 0.000 0.997 16 Q CB -0.067 28.528 28.738 -0.238 0.000 1.306 16 Q HN 0.149 nan 8.270 nan 0.000 0.468 17 T N 1.861 116.038 114.554 -0.628 0.000 2.749 17 T HA 0.284 4.634 4.350 0.000 0.000 0.287 17 T C -0.727 173.638 174.700 -0.559 0.000 0.970 17 T CA -0.702 61.085 62.100 -0.522 0.000 0.980 17 T CB 0.354 69.047 68.868 -0.292 0.000 0.924 17 T HN 0.352 nan 8.240 nan 0.000 0.456 18 H N 3.287 122.288 119.070 -0.114 0.000 2.685 18 H HA 0.407 4.963 4.556 0.000 0.000 0.307 18 H C -0.253 174.897 175.328 -0.296 0.000 1.017 18 H CA -0.638 55.303 56.048 -0.178 0.000 1.237 18 H CB 0.781 30.451 29.762 -0.153 0.000 1.409 18 H HN 0.507 nan 8.280 nan 0.000 0.488 19 I N 4.218 124.694 120.570 -0.158 0.000 2.365 19 I HA 0.080 4.250 4.170 0.000 0.000 0.291 19 I C 0.096 176.117 176.117 -0.160 0.000 1.004 19 I CA -0.414 60.812 61.300 -0.123 0.000 1.311 19 I CB 0.719 38.716 38.000 -0.005 0.000 1.401 19 I HN 0.435 nan 8.210 nan 0.000 0.491 20 H N 7.373 126.555 119.070 0.186 0.000 2.511 20 H HA 0.477 5.033 4.556 0.000 0.000 0.328 20 H C -0.450 175.021 175.328 0.239 0.000 1.044 20 H CA -0.523 55.672 56.048 0.245 0.000 1.212 20 H CB 1.811 31.750 29.762 0.294 0.000 1.428 20 H HN 0.404 nan 8.280 nan 0.000 0.483 21 I N 4.812 125.596 120.570 0.356 0.000 2.328 21 I HA 0.199 4.369 4.170 0.000 0.000 0.287 21 I C 0.201 176.489 176.117 0.284 0.000 1.012 21 I CA -0.593 60.872 61.300 0.274 0.000 1.195 21 I CB 0.462 38.576 38.000 0.189 0.000 1.350 21 I HN 0.213 nan 8.210 nan 0.000 0.464 22 R N 4.999 125.648 120.500 0.248 0.000 2.643 22 R HA 0.670 5.010 4.340 0.000 0.000 0.272 22 R C -0.898 175.497 176.300 0.159 0.000 0.995 22 R CA -0.896 55.321 56.100 0.195 0.000 1.032 22 R CB 2.187 32.576 30.300 0.149 0.000 1.126 22 R HN 0.258 nan 8.270 nan 0.000 0.505 23 V N 2.646 122.635 119.914 0.124 0.000 2.419 23 V HA 0.265 4.385 4.120 0.000 0.000 0.287 23 V C -0.470 175.674 176.094 0.083 0.000 1.017 23 V CA -0.549 61.812 62.300 0.102 0.000 0.844 23 V CB 1.585 33.450 31.823 0.070 0.000 1.011 23 V HN 0.654 nan 8.190 nan 0.000 0.429 24 E N 2.939 123.204 120.200 0.107 0.000 2.227 24 E HA 0.418 4.768 4.350 0.000 0.000 0.268 24 E C -0.726 175.881 176.600 0.012 0.000 0.907 24 E CA -0.733 55.691 56.400 0.040 0.000 0.786 24 E CB 2.523 32.224 29.700 0.001 0.000 1.191 24 E HN 0.597 nan 8.360 nan 0.000 0.411 25 Q N 3.074 122.848 119.800 -0.043 0.000 2.377 25 Q HA 0.103 4.443 4.340 0.000 0.000 0.249 25 Q C 0.081 175.986 176.000 -0.158 0.000 1.005 25 Q CA -0.231 55.540 55.803 -0.054 0.000 0.912 25 Q CB 0.469 29.186 28.738 -0.035 0.000 1.223 25 Q HN 0.344 nan 8.270 nan 0.000 0.459 26 R N 2.708 123.066 120.500 -0.237 0.000 2.359 26 R HA 0.250 4.590 4.340 0.000 0.000 0.231 26 R C -0.360 175.845 176.300 -0.159 0.000 0.913 26 R CA 0.091 55.951 56.100 -0.399 0.000 1.075 26 R CB 0.414 30.050 30.300 -1.107 0.000 1.087 26 R HN 0.500 nan 8.270 nan 0.000 0.515 27 R N -1.329 119.134 120.500 -0.063 0.000 4.828 27 R HA 0.098 4.438 4.340 0.000 0.000 0.253 27 R C 0.455 176.755 176.300 -0.001 0.000 1.005 27 R CA 0.414 56.503 56.100 -0.019 0.000 1.405 27 R CB 0.380 30.689 30.300 0.016 0.000 1.224 27 R HN 0.232 nan 8.270 nan 0.000 0.617 28 G N 3.435 112.231 108.800 -0.006 0.000 2.985 28 G HA2 -0.415 3.545 3.960 0.000 0.000 0.362 28 G HA3 -0.415 3.545 3.960 0.000 0.000 0.362 28 G C 0.737 175.639 174.900 0.003 0.000 1.381 28 G CA 1.492 46.591 45.100 -0.001 0.000 1.360 28 G HN 0.533 nan 8.290 nan 0.000 0.810 29 R N 1.038 121.546 120.500 0.013 0.000 2.535 29 R HA 0.217 4.557 4.340 0.000 0.000 0.323 29 R C 0.693 177.011 176.300 0.031 0.000 0.979 29 R CA 0.324 56.434 56.100 0.016 0.000 1.120 29 R CB 0.127 30.434 30.300 0.011 0.000 1.306 29 R HN 0.476 nan 8.270 nan 0.000 0.540 30 K N 1.208 121.637 120.400 0.049 0.000 2.258 30 K HA 0.183 4.503 4.320 0.000 0.000 0.284 30 K C -1.069 175.614 176.600 0.140 0.000 1.051 30 K CA -0.338 56.005 56.287 0.094 0.000 0.923 30 K CB 0.768 33.338 32.500 0.116 0.000 1.046 30 K HN 0.065 nan 8.250 nan 0.000 0.474 31 C N 3.670 123.070 119.300 0.167 0.000 2.486 31 C HA 0.609 5.069 4.460 0.000 0.000 0.348 31 C C -0.904 174.347 174.990 0.435 0.000 1.203 31 C CA -0.854 58.296 59.018 0.220 0.000 1.911 31 C CB 0.243 28.035 27.740 0.086 0.000 2.340 31 C HN 0.739 nan 8.230 nan 0.000 0.511 32 F N 0.647 120.605 119.950 0.014 0.000 2.507 32 F HA 0.482 5.009 4.527 0.000 0.000 0.325 32 F C 0.530 176.362 175.800 0.052 0.000 1.116 32 F CA -0.455 57.571 58.000 0.044 0.000 0.930 32 F CB 1.727 40.758 39.000 0.050 0.000 1.146 32 F HN 0.451 nan 8.300 nan 0.000 0.447 33 T N 1.998 116.653 114.554 0.167 0.000 2.795 33 T HA 0.513 4.863 4.350 0.000 0.000 0.282 33 T C -0.254 174.586 174.700 0.233 0.000 0.980 33 T CA -0.418 61.787 62.100 0.175 0.000 1.012 33 T CB 1.199 70.166 68.868 0.165 0.000 0.936 33 T HN 0.453 nan 8.240 nan 0.000 0.457 34 T N 2.852 117.549 114.554 0.239 0.000 2.812 34 T HA 0.523 4.873 4.350 0.000 0.000 0.282 34 T C -0.663 174.197 174.700 0.267 0.000 0.990 34 T CA -0.452 61.793 62.100 0.241 0.000 0.960 34 T CB 0.989 69.981 68.868 0.207 0.000 0.948 34 T HN 0.336 nan 8.240 nan 0.000 0.438 35 V N 5.089 125.172 119.914 0.283 0.000 2.376 35 V HA 0.440 4.560 4.120 0.000 0.000 0.287 35 V C -0.432 175.808 176.094 0.244 0.000 1.015 35 V CA -0.879 61.600 62.300 0.298 0.000 0.834 35 V CB 1.303 33.376 31.823 0.417 0.000 1.001 35 V HN 0.939 nan 8.190 nan 0.000 0.428 36 E N 3.350 123.694 120.200 0.240 0.000 2.218 36 E HA 0.768 5.118 4.350 0.000 0.000 0.263 36 E C 0.433 177.148 176.600 0.192 0.000 0.879 36 E CA -0.591 55.940 56.400 0.218 0.000 0.762 36 E CB 1.962 31.789 29.700 0.212 0.000 1.166 36 E HN 0.774 nan 8.360 nan 0.000 0.415 37 G N 2.975 111.875 108.800 0.166 0.000 2.240 37 G HA2 -0.112 3.848 3.960 0.000 0.000 0.181 37 G HA3 -0.112 3.848 3.960 0.000 0.000 0.181 37 G C -0.225 174.725 174.900 0.083 0.000 1.028 37 G CA -0.783 44.372 45.100 0.091 0.000 0.760 37 G HN 0.476 nan 8.290 nan 0.000 0.508 38 I N 3.269 123.927 120.570 0.147 0.000 2.352 38 I HA 0.320 4.490 4.170 0.000 0.000 0.290 38 I C -1.544 174.653 176.117 0.134 0.000 1.036 38 I CA -2.235 59.120 61.300 0.091 0.000 1.336 38 I CB 1.183 39.148 38.000 -0.059 0.000 1.407 38 I HN -0.087 nan 8.210 nan 0.000 0.497 39 P HA 0.055 nan 4.420 nan 0.000 0.268 39 P C -2.033 175.266 177.300 -0.001 0.000 1.204 39 P CA -1.283 61.836 63.100 0.032 0.000 0.768 39 P CB 0.152 31.799 31.700 -0.088 0.000 0.842 40 P HA -0.197 nan 4.420 nan 0.000 0.224 40 P C 1.111 178.358 177.300 -0.088 0.000 1.142 40 P CA 1.112 64.269 63.100 0.095 0.000 0.778 40 P CB 0.282 32.039 31.700 0.095 0.000 0.764 41 E N 0.717 120.700 120.200 -0.361 0.000 2.072 41 E HA -0.181 4.169 4.350 0.000 0.000 0.218 41 E C 0.512 176.851 176.600 -0.435 0.000 1.051 41 E CA 1.443 57.488 56.400 -0.591 0.000 0.880 41 E CB -0.971 27.998 29.700 -1.218 0.000 0.783 41 E HN 0.406 nan 8.360 nan 0.000 0.473 42 F N 0.844 120.714 119.950 -0.134 0.000 2.411 42 F HA 0.347 4.874 4.527 0.000 0.000 0.355 42 F C 0.305 175.994 175.800 -0.185 0.000 1.117 42 F CA -1.620 56.294 58.000 -0.143 0.000 1.139 42 F CB 0.245 39.143 39.000 -0.170 0.000 1.120 42 F HN -0.242 nan 8.300 nan 0.000 0.493 43 D N 2.313 122.787 120.400 0.125 0.000 2.390 43 D HA -0.017 4.623 4.640 0.000 0.000 0.249 43 D C 0.770 177.145 176.300 0.125 0.000 1.144 43 D CA 0.098 54.208 54.000 0.184 0.000 0.880 43 D CB 0.575 41.471 40.800 0.161 0.000 1.182 43 D HN 0.515 nan 8.370 nan 0.000 0.451 44 Y N 2.249 122.548 120.300 -0.001 0.000 2.241 44 Y HA -0.206 4.344 4.550 0.000 0.000 0.286 44 Y C 2.112 177.952 175.900 -0.100 0.000 1.166 44 Y CA 0.827 58.872 58.100 -0.092 0.000 1.203 44 Y CB -0.593 37.807 38.460 -0.101 0.000 0.977 44 Y HN 0.538 nan 8.280 nan 0.000 0.529 45 E N 0.477 120.765 120.200 0.147 0.000 2.108 45 E HA -0.320 4.030 4.350 0.000 0.000 0.203 45 E C 2.046 178.665 176.600 0.030 0.000 1.022 45 E CA 1.943 58.381 56.400 0.063 0.000 0.823 45 E CB -0.279 29.458 29.700 0.061 0.000 0.744 45 E HN 0.452 nan 8.360 nan 0.000 0.456 46 K N 0.140 120.556 120.400 0.028 0.000 2.366 46 K HA -0.073 4.247 4.320 0.000 0.000 0.198 46 K C 1.635 178.236 176.600 0.001 0.000 1.044 46 K CA 0.431 56.730 56.287 0.020 0.000 0.973 46 K CB 0.224 32.738 32.500 0.024 0.000 0.767 46 K HN 0.004 nan 8.250 nan 0.000 0.475 47 I N 0.549 121.068 120.570 -0.085 0.000 2.852 47 I HA -0.093 4.077 4.170 0.000 0.000 0.264 47 I C 1.957 177.870 176.117 -0.339 0.000 1.179 47 I CA 0.527 61.688 61.300 -0.230 0.000 1.480 47 I CB -0.031 37.702 38.000 -0.445 0.000 1.111 47 I HN 0.154 nan 8.210 nan 0.000 0.441 48 M N 0.261 119.744 119.600 -0.195 0.000 2.086 48 M HA -0.241 4.239 4.480 0.000 0.000 0.261 48 M C 2.316 178.606 176.300 -0.017 0.000 1.067 48 M CA 1.724 56.952 55.300 -0.121 0.000 1.116 48 M CB -0.856 31.717 32.600 -0.045 0.000 1.348 48 M HN 0.180 nan 8.290 nan 0.000 0.407 49 K N -0.689 119.722 120.400 0.018 0.000 1.969 49 K HA -0.246 4.074 4.320 0.000 0.000 0.216 49 K C 2.123 178.786 176.600 0.106 0.000 1.048 49 K CA 1.778 58.101 56.287 0.059 0.000 0.948 49 K CB -0.529 32.013 32.500 0.070 0.000 0.726 49 K HN 0.130 nan 8.250 nan 0.000 0.442 50 Y N 0.161 120.478 120.300 0.029 0.000 2.102 50 Y HA -0.290 4.260 4.550 0.000 0.000 0.280 50 Y C 1.812 177.805 175.900 0.155 0.000 1.178 50 Y CA 2.017 60.153 58.100 0.060 0.000 1.146 50 Y CB -0.472 38.000 38.460 0.019 0.000 0.968 50 Y HN 0.276 nan 8.280 nan 0.000 0.504 51 W N 0.822 121.981 121.300 -0.235 0.000 2.358 51 W HA -0.139 4.521 4.660 0.000 0.000 0.303 51 W C 2.406 178.801 176.519 -0.207 0.000 1.208 51 W CA 1.628 58.808 57.345 -0.275 0.000 1.274 51 W CB -0.852 28.515 29.460 -0.156 0.000 1.138 51 W HN 0.040 nan 8.180 nan 0.000 0.515 52 K N 0.411 120.864 120.400 0.089 0.000 2.001 52 K HA -0.222 4.098 4.320 0.000 0.000 0.214 52 K C 1.895 178.453 176.600 -0.071 0.000 1.050 52 K CA 2.180 58.467 56.287 -0.000 0.000 0.934 52 K CB -0.453 32.050 32.500 0.005 0.000 0.718 52 K HN 0.095 nan 8.250 nan 0.000 0.443 53 K N -0.012 120.340 120.400 -0.079 0.000 2.147 53 K HA -0.170 4.150 4.320 0.000 0.000 0.205 53 K C 1.899 178.408 176.600 -0.151 0.000 1.049 53 K CA 1.219 57.446 56.287 -0.100 0.000 0.936 53 K CB -0.202 32.261 32.500 -0.061 0.000 0.722 53 K HN 0.390 nan 8.250 nan 0.000 0.446 54 W N 1.724 122.704 121.300 -0.533 0.000 2.329 54 W HA -0.234 4.426 4.660 -0.000 0.000 0.324 54 W C 1.318 177.587 176.519 -0.417 0.000 1.222 54 W CA 1.425 58.399 57.345 -0.619 0.000 1.270 54 W CB -0.122 28.783 29.460 -0.925 0.000 1.167 54 W HN -0.008 nan 8.180 nan 0.000 0.467 55 L N 0.935 121.901 121.223 -0.429 0.000 2.375 55 L HA 0.099 4.439 4.340 0.000 0.000 0.215 55 L C 0.749 177.374 176.870 -0.409 0.000 1.108 55 L CA 0.632 55.118 54.840 -0.591 0.000 0.830 55 L CB -0.691 40.894 42.059 -0.790 0.000 0.959 55 L HN -0.135 nan 8.230 nan 0.000 0.457 56 S N -0.007 115.526 115.700 -0.278 0.000 3.896 56 S HA -0.088 4.382 4.470 0.000 0.000 0.589 56 S C -0.348 174.158 174.600 -0.158 0.000 0.691 56 S CA 0.103 58.194 58.200 -0.182 0.000 1.396 56 S CB -1.814 61.286 63.200 -0.166 0.000 0.831 56 S HN 0.602 nan 8.310 nan 0.000 0.800 57 C N 0.096 119.319 119.300 -0.129 0.000 3.253 57 C HA 0.681 5.141 4.460 0.000 0.000 0.342 57 C C -0.513 174.441 174.990 -0.059 0.000 1.306 57 C CA -1.075 57.891 59.018 -0.086 0.000 1.207 57 C CB 1.317 29.005 27.740 -0.088 0.000 1.479 57 C HN 0.670 nan 8.230 nan 0.000 0.469 58 N N 0.778 119.445 118.700 -0.055 0.000 2.488 58 N HA 0.616 5.356 4.740 0.000 0.000 0.274 58 N C -0.078 175.397 175.510 -0.059 0.000 1.111 58 N CA 0.500 53.520 53.050 -0.050 0.000 0.974 58 N CB 1.762 40.219 38.487 -0.050 0.000 1.089 58 N HN 1.114 nan 8.380 nan 0.000 0.465 59 A N 2.036 124.841 122.820 -0.025 0.000 2.313 59 A HA 0.822 5.142 4.320 0.000 0.000 0.323 59 A C -0.506 177.068 177.584 -0.017 0.000 1.133 59 A CA -0.350 51.681 52.037 -0.010 0.000 0.847 59 A CB 1.200 20.215 19.000 0.024 0.000 1.308 59 A HN 0.565 nan 8.150 nan 0.000 0.475 60 T N 0.560 115.109 114.554 -0.008 0.000 3.047 60 T HA 0.388 4.738 4.350 0.000 0.000 0.340 60 T C -1.079 173.621 174.700 -0.001 0.000 1.421 60 T CA -0.224 61.876 62.100 -0.001 0.000 1.090 60 T CB 0.790 69.668 68.868 0.016 0.000 1.292 60 T HN 0.487 nan 8.240 nan 0.000 0.480 61 I N 2.775 123.333 120.570 -0.021 0.000 2.312 61 I HA 0.452 4.622 4.170 0.000 0.000 0.290 61 I C -0.265 175.824 176.117 -0.047 0.000 1.008 61 I CA -0.876 60.391 61.300 -0.055 0.000 1.226 61 I CB 1.295 39.228 38.000 -0.110 0.000 1.371 61 I HN 0.263 nan 8.210 nan 0.000 0.468 62 V N 6.006 125.904 119.914 -0.028 0.000 2.472 62 V HA 0.320 4.440 4.120 0.000 0.000 0.290 62 V C 0.041 176.109 176.094 -0.043 0.000 1.037 62 V CA -0.556 61.738 62.300 -0.010 0.000 0.908 62 V CB 1.684 33.529 31.823 0.036 0.000 0.985 62 V HN 0.722 nan 8.190 nan 0.000 0.454 63 E N 3.199 123.375 120.200 -0.041 0.000 2.331 63 E HA 0.399 4.749 4.350 0.000 0.000 0.243 63 E C -0.851 175.736 176.600 -0.021 0.000 0.925 63 E CA -0.379 55.990 56.400 -0.051 0.000 0.760 63 E CB 0.992 30.647 29.700 -0.076 0.000 1.254 63 E HN 0.804 nan 8.360 nan 0.000 0.419 64 E N 2.684 122.880 120.200 -0.007 0.000 2.222 64 E HA 0.223 4.573 4.350 0.000 0.000 0.272 64 E C -1.002 175.601 176.600 0.005 0.000 0.982 64 E CA -0.884 55.517 56.400 0.003 0.000 0.842 64 E CB 0.994 30.701 29.700 0.012 0.000 1.144 64 E HN 0.352 nan 8.360 nan 0.000 0.397 65 D N 2.737 123.141 120.400 0.006 0.000 3.357 65 D HA -0.182 4.458 4.640 0.000 0.000 0.238 65 D C 0.345 176.649 176.300 0.007 0.000 1.126 65 D CA 0.926 54.932 54.000 0.010 0.000 0.984 65 D CB -0.848 39.962 40.800 0.018 0.000 0.925 65 D HN 0.737 nan 8.370 nan 0.000 0.414 66 E N -0.075 120.127 120.200 0.002 0.000 2.711 66 E HA -0.387 3.963 4.350 0.000 0.000 0.258 66 E C 1.906 178.504 176.600 -0.003 0.000 1.094 66 E CA 2.395 58.794 56.400 -0.002 0.000 1.444 66 E CB -0.594 29.107 29.700 0.003 0.000 1.291 66 E HN 0.659 nan 8.360 nan 0.000 0.435 67 G N 0.718 109.523 108.800 0.007 0.000 2.441 67 G HA2 -0.096 3.864 3.960 0.000 0.000 0.212 67 G HA3 -0.096 3.864 3.960 0.000 0.000 0.212 67 G C 0.252 175.159 174.900 0.012 0.000 1.164 67 G CA -0.096 45.011 45.100 0.013 0.000 0.811 67 G HN 0.056 nan 8.290 nan 0.000 0.535 68 K N 1.582 121.993 120.400 0.019 0.000 2.382 68 K HA 0.209 4.529 4.320 0.000 0.000 0.286 68 K C -0.384 176.204 176.600 -0.021 0.000 1.062 68 K CA 0.318 56.621 56.287 0.027 0.000 1.000 68 K CB 0.808 33.336 32.500 0.047 0.000 0.954 68 K HN 0.046 nan 8.250 nan 0.000 0.470 69 K N 2.806 123.171 120.400 -0.059 0.000 2.240 69 K HA 0.292 4.612 4.320 0.000 0.000 0.271 69 K C -0.914 175.603 176.600 -0.138 0.000 1.018 69 K CA -0.574 55.562 56.287 -0.251 0.000 0.874 69 K CB 1.422 33.497 32.500 -0.709 0.000 1.098 69 K HN 0.233 nan 8.250 nan 0.000 0.458 70 V N 5.290 125.147 119.914 -0.095 0.000 2.555 70 V HA 0.389 4.509 4.120 0.000 0.000 0.302 70 V C -0.009 176.101 176.094 0.027 0.000 1.038 70 V CA -0.891 61.429 62.300 0.032 0.000 0.887 70 V CB 1.847 33.712 31.823 0.070 0.000 0.991 70 V HN 0.690 nan 8.190 nan 0.000 0.434 71 I N 4.592 125.221 120.570 0.097 0.000 2.312 71 I HA 0.359 4.529 4.170 0.000 0.000 0.291 71 I C 0.205 176.398 176.117 0.127 0.000 1.031 71 I CA -0.153 61.185 61.300 0.064 0.000 1.293 71 I CB 0.938 38.910 38.000 -0.045 0.000 1.403 71 I HN 0.541 nan 8.210 nan 0.000 0.484 72 K N 9.105 129.563 120.400 0.097 0.000 2.527 72 K HA 0.475 4.795 4.320 0.000 0.000 0.240 72 K C -1.103 175.501 176.600 0.007 0.000 0.989 72 K CA -0.540 55.814 56.287 0.112 0.000 0.985 72 K CB 0.738 33.329 32.500 0.152 0.000 1.221 72 K HN 0.574 nan 8.250 nan 0.000 0.458 73 L N 1.025 122.266 121.223 0.030 0.000 2.332 73 L HA 0.615 4.955 4.340 0.000 0.000 0.269 73 L C -0.385 176.354 176.870 -0.218 0.000 1.016 73 L CA -1.263 53.553 54.840 -0.039 0.000 0.809 73 L CB 1.137 43.295 42.059 0.165 0.000 1.280 73 L HN 0.321 nan 8.230 nan 0.000 0.447 74 N N 0.445 118.985 118.700 -0.266 0.000 2.509 74 N HA 0.670 5.410 4.740 0.000 0.000 0.287 74 N C 0.312 175.869 175.510 0.078 0.000 1.121 74 N CA 0.301 53.169 53.050 -0.303 0.000 0.977 74 N CB 1.749 40.057 38.487 -0.299 0.000 1.167 74 N HN 1.074 nan 8.380 nan 0.000 0.476 75 G N 0.408 109.218 108.800 0.017 0.000 2.214 75 G HA2 -0.109 3.851 3.960 0.000 0.000 0.200 75 G HA3 -0.109 3.851 3.960 0.000 0.000 0.200 75 G C -1.467 173.209 174.900 -0.373 0.000 1.126 75 G CA 0.173 45.198 45.100 -0.126 0.000 1.284 75 G HN 0.802 nan 8.290 nan 0.000 0.493 76 D N -0.041 119.766 120.400 -0.989 0.000 3.201 76 D HA 0.080 4.720 4.640 0.000 0.000 0.134 76 D C -0.569 175.318 176.300 -0.688 0.000 0.986 76 D CA -0.164 53.507 54.000 -0.548 0.000 1.816 76 D CB -1.135 39.515 40.800 -0.251 0.000 0.984 76 D HN 0.609 nan 8.370 nan 0.000 0.841 77 H N 2.197 121.249 119.070 -0.030 0.000 2.567 77 H HA 0.164 4.720 4.556 0.000 0.000 0.267 77 H C 1.826 177.119 175.328 -0.058 0.000 1.148 77 H CA -0.099 55.905 56.048 -0.073 0.000 1.031 77 H CB 0.454 30.137 29.762 -0.131 0.000 1.691 77 H HN 0.385 nan 8.280 nan 0.000 0.588 78 R N 1.297 121.798 120.500 0.002 0.000 2.113 78 R HA -0.178 4.162 4.340 0.000 0.000 0.244 78 R C 1.322 177.642 176.300 0.033 0.000 1.142 78 R CA 1.711 57.831 56.100 0.033 0.000 0.953 78 R CB -0.502 29.819 30.300 0.036 0.000 0.860 78 R HN 0.242 nan 8.270 nan 0.000 0.438 79 N N 1.113 119.826 118.700 0.022 0.000 2.104 79 N HA -0.196 4.544 4.740 0.000 0.000 0.190 79 N C 1.839 177.379 175.510 0.050 0.000 1.024 79 N CA 1.548 54.614 53.050 0.028 0.000 0.853 79 N CB -0.297 38.199 38.487 0.015 0.000 1.008 79 N HN 0.465 nan 8.380 nan 0.000 0.424 80 Q N 1.009 120.844 119.800 0.058 0.000 2.016 80 Q HA 0.058 4.398 4.340 0.000 0.000 0.200 80 Q C 2.537 178.604 176.000 0.112 0.000 0.978 80 Q CA 0.651 56.520 55.803 0.110 0.000 0.833 80 Q CB -0.430 28.361 28.738 0.089 0.000 0.895 80 Q HN 0.440 nan 8.270 nan 0.000 0.427 81 I N 1.332 121.898 120.570 -0.007 0.000 2.118 81 I HA -0.362 3.808 4.170 0.000 0.000 0.241 81 I C 2.873 179.050 176.117 0.101 0.000 1.070 81 I CA 1.769 63.036 61.300 -0.055 0.000 1.327 81 I CB -0.389 37.535 38.000 -0.127 0.000 1.034 81 I HN 0.313 nan 8.210 nan 0.000 0.405 82 Q N 0.877 120.721 119.800 0.074 0.000 2.096 82 Q HA -0.314 4.026 4.340 0.000 0.000 0.204 82 Q C 2.249 178.277 176.000 0.046 0.000 0.982 82 Q CA 1.983 57.820 55.803 0.057 0.000 0.850 82 Q CB -0.206 28.556 28.738 0.041 0.000 0.901 82 Q HN 0.515 nan 8.270 nan 0.000 0.422 83 Q N -0.871 118.974 119.800 0.075 0.000 2.224 83 Q HA -0.172 4.168 4.340 0.000 0.000 0.203 83 Q C 1.675 177.731 176.000 0.094 0.000 0.970 83 Q CA 1.231 57.083 55.803 0.081 0.000 0.865 83 Q CB -0.108 28.698 28.738 0.113 0.000 0.922 83 Q HN 0.530 nan 8.270 nan 0.000 0.445 84 F N 0.385 120.311 119.950 -0.040 0.000 2.149 84 F HA -0.033 4.494 4.527 -0.000 0.000 0.294 84 F C 1.496 177.246 175.800 -0.084 0.000 1.095 84 F CA 1.055 58.989 58.000 -0.110 0.000 1.276 84 F CB -0.254 38.608 39.000 -0.231 0.000 1.023 84 F HN 0.013 nan 8.300 nan 0.000 0.480 85 L N 0.259 121.253 121.223 -0.380 0.000 2.083 85 L HA -0.172 4.168 4.340 0.000 0.000 0.209 85 L C 2.704 179.375 176.870 -0.332 0.000 1.083 85 L CA 1.373 55.938 54.840 -0.459 0.000 0.752 85 L CB -1.231 40.738 42.059 -0.151 0.000 0.899 85 L HN 0.352 nan 8.230 nan 0.000 0.433 86 S N -0.067 115.519 115.700 -0.190 0.000 2.329 86 S HA -0.178 4.292 4.470 0.000 0.000 0.215 86 S C 1.744 176.258 174.600 -0.143 0.000 1.031 86 S CA 0.834 58.956 58.200 -0.129 0.000 0.985 86 S CB -0.581 62.580 63.200 -0.064 0.000 0.917 86 S HN 0.393 nan 8.310 nan 0.000 0.441 87 E N 1.038 121.166 120.200 -0.120 0.000 2.187 87 E HA -0.196 4.154 4.350 0.000 0.000 0.199 87 E C 2.259 178.763 176.600 -0.161 0.000 1.004 87 E CA 1.394 57.735 56.400 -0.100 0.000 0.813 87 E CB -0.120 29.551 29.700 -0.048 0.000 0.736 87 E HN 0.506 nan 8.360 nan 0.000 0.468 88 E N -1.179 118.847 120.200 -0.290 0.000 2.016 88 E HA -0.090 4.260 4.350 0.000 0.000 0.190 88 E C 1.735 178.193 176.600 -0.238 0.000 0.985 88 E CA 1.381 57.580 56.400 -0.335 0.000 0.802 88 E CB 0.135 29.461 29.700 -0.623 0.000 0.762 88 E HN 0.388 nan 8.360 nan 0.000 0.448 89 G N 0.510 109.165 108.800 -0.241 0.000 2.545 89 G HA2 -0.231 3.729 3.960 0.000 0.000 0.195 89 G HA3 -0.231 3.729 3.960 0.000 0.000 0.195 89 G C 1.192 176.015 174.900 -0.129 0.000 1.009 89 G CA 0.252 45.264 45.100 -0.147 0.000 0.703 89 G HN 0.297 nan 8.290 nan 0.000 0.479 90 I N -0.254 120.187 120.570 -0.216 0.000 2.730 90 I HA 0.361 4.531 4.170 0.000 0.000 0.266 90 I C 0.847 176.911 176.117 -0.087 0.000 1.228 90 I CA 1.628 62.813 61.300 -0.192 0.000 1.445 90 I CB -0.336 37.206 38.000 -0.764 0.000 1.102 90 I HN 0.946 nan 8.210 nan 0.000 0.464 91 A N 1.182 123.924 122.820 -0.130 0.000 2.485 91 A HA 0.770 5.090 4.320 0.000 0.000 0.285 91 A C -0.131 177.403 177.584 -0.082 0.000 1.045 91 A CA -0.159 51.825 52.037 -0.088 0.000 0.792 91 A CB 0.644 19.591 19.000 -0.089 0.000 1.307 91 A HN 0.388 nan 8.150 nan 0.000 0.406 92 A N 1.844 124.627 122.820 -0.063 0.000 2.511 92 A HA 0.438 4.758 4.320 0.000 0.000 0.242 92 A C 1.428 178.988 177.584 -0.040 0.000 1.069 92 A CA 0.341 52.348 52.037 -0.050 0.000 0.763 92 A CB -0.094 18.882 19.000 -0.040 0.000 1.001 92 A HN 1.698 nan 8.150 nan 0.000 0.498 93 V N 2.536 122.429 119.914 -0.035 0.000 2.428 93 V HA -0.306 3.814 4.120 0.000 0.000 0.255 93 V C 1.827 177.914 176.094 -0.012 0.000 1.080 93 V CA 2.653 64.939 62.300 -0.023 0.000 1.083 93 V CB -1.167 30.646 31.823 -0.018 0.000 0.665 93 V HN 0.929 nan 8.190 nan 0.000 0.461 94 D N 0.373 120.768 120.400 -0.008 0.000 2.084 94 D HA -0.103 4.537 4.640 0.000 0.000 0.196 94 D C 1.963 178.270 176.300 0.012 0.000 0.985 94 D CA 1.205 55.207 54.000 0.003 0.000 0.826 94 D CB -0.434 40.371 40.800 0.008 0.000 0.978 94 D HN 0.385 nan 8.370 nan 0.000 0.456 95 N N 0.396 119.102 118.700 0.010 0.000 2.585 95 N HA -0.050 4.690 4.740 0.000 0.000 0.188 95 N C 0.087 175.601 175.510 0.007 0.000 1.102 95 N CA 0.360 53.427 53.050 0.028 0.000 0.920 95 N CB 0.072 38.550 38.487 -0.015 0.000 0.963 95 N HN 0.337 nan 8.380 nan 0.000 0.447 96 I N 1.305 121.872 120.570 -0.006 0.000 2.371 96 I HA 0.062 4.232 4.170 0.000 0.000 0.290 96 I C 0.104 176.216 176.117 -0.008 0.000 1.028 96 I CA -0.054 61.243 61.300 -0.006 0.000 1.345 96 I CB 0.855 38.856 38.000 0.002 0.000 1.407 96 I HN -0.221 nan 8.210 nan 0.000 0.501 97 T N 7.214 121.762 114.554 -0.010 0.000 2.829 97 T HA 0.562 4.912 4.350 0.000 0.000 0.282 97 T C 0.104 174.749 174.700 -0.091 0.000 0.990 97 T CA -0.352 61.710 62.100 -0.063 0.000 1.028 97 T CB 1.251 70.111 68.868 -0.014 0.000 0.951 97 T HN 0.323 nan 8.240 nan 0.000 0.460 98 I N 3.353 123.832 120.570 -0.150 0.000 2.557 98 I HA 0.195 4.365 4.170 0.000 0.000 0.277 98 I C 0.113 176.168 176.117 -0.103 0.000 1.106 98 I CA -0.787 60.469 61.300 -0.073 0.000 1.180 98 I CB 0.211 38.199 38.000 -0.020 0.000 1.392 98 I HN 0.576 nan 8.210 nan 0.000 0.506 99 H N 4.959 124.078 119.070 0.082 0.000 3.216 99 H HA 0.242 4.798 4.556 0.000 0.000 0.263 99 H C 0.568 175.920 175.328 0.039 0.000 1.601 99 H CA -0.046 56.032 56.048 0.050 0.000 1.509 99 H CB 0.372 30.155 29.762 0.035 0.000 1.759 99 H HN 0.696 nan 8.280 nan 0.000 0.533 100 G N 3.752 112.612 108.800 0.100 0.000 2.502 100 G HA2 0.441 4.401 3.960 0.000 0.000 0.311 100 G HA3 0.441 4.401 3.960 0.000 0.000 0.311 100 G C 0.341 175.271 174.900 0.051 0.000 1.270 100 G CA -0.523 44.618 45.100 0.068 0.000 0.948 100 G HN 0.390 nan 8.290 nan 0.000 0.487 101 I N 0.000 120.597 120.570 0.045 0.000 2.984 101 I HA 0.000 4.170 4.170 0.000 0.000 0.288 101 I CA 0.000 61.318 61.300 0.030 0.000 1.566 101 I CB 0.000 38.014 38.000 0.024 0.000 1.214 101 I HN 0.000 nan 8.210 nan 0.000 0.494