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 3ofa_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.128 176.300 -0.287 0.000 1.140 1 M CA 0.000 55.217 55.300 -0.138 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.114 0.000 1.302 2 R N 2.128 122.443 120.500 -0.308 0.000 2.546 2 R HA 0.563 4.903 4.340 -0.001 0.000 0.266 2 R C -0.437 175.432 176.300 -0.717 0.000 1.086 2 R CA -0.492 55.316 56.100 -0.485 0.000 1.160 2 R CB 0.851 30.893 30.300 -0.430 0.000 1.138 2 R HN 0.601 nan 8.270 nan 0.000 0.567 3 H N 0.320 119.122 119.070 -0.447 0.000 2.544 3 H HA 0.340 4.895 4.556 -0.000 0.000 0.342 3 H C -0.880 174.092 175.328 -0.593 0.000 1.185 3 H CA -0.285 55.564 56.048 -0.331 0.000 1.264 3 H CB 1.262 30.977 29.762 -0.080 0.000 1.607 3 H HN 0.412 nan 8.280 nan 0.000 0.550 4 Y N -0.412 119.996 120.300 0.179 0.000 2.513 4 Y HA 0.110 4.659 4.550 -0.001 0.000 0.340 4 Y C -0.004 175.967 175.900 0.118 0.000 1.055 4 Y CA -0.872 57.297 58.100 0.116 0.000 1.020 4 Y CB 1.861 40.366 38.460 0.074 0.000 1.301 4 Y HN 0.599 nan 8.280 nan 0.000 0.453 5 E N 3.696 124.058 120.200 0.271 0.000 2.042 5 E HA 0.483 4.832 4.350 -0.001 0.000 0.260 5 E C -1.135 175.564 176.600 0.164 0.000 0.975 5 E CA -0.066 56.446 56.400 0.188 0.000 0.799 5 E CB 0.241 30.029 29.700 0.147 0.000 1.131 5 E HN 0.521 nan 8.360 nan 0.000 0.423 6 I N 3.624 124.292 120.570 0.164 0.000 2.440 6 I HA 0.352 4.521 4.170 -0.001 0.000 0.294 6 I C -0.471 175.697 176.117 0.084 0.000 0.995 6 I CA -0.946 60.447 61.300 0.155 0.000 1.306 6 I CB 1.819 39.951 38.000 0.221 0.000 1.407 6 I HN 0.263 nan 8.210 nan 0.000 0.501 7 V N 7.917 127.852 119.914 0.036 0.000 2.777 7 V HA 0.321 4.441 4.120 -0.001 0.000 0.267 7 V C -1.068 174.908 176.094 -0.196 0.000 1.031 7 V CA -0.440 61.766 62.300 -0.157 0.000 0.921 7 V CB 0.758 32.459 31.823 -0.202 0.000 1.055 7 V HN 0.567 nan 8.190 nan 0.000 0.485 8 F N 5.518 125.256 119.950 -0.353 0.000 2.403 8 F HA 0.915 5.442 4.527 -0.000 0.000 0.326 8 F C -0.131 175.425 175.800 -0.408 0.000 1.081 8 F CA -1.039 56.670 58.000 -0.486 0.000 1.041 8 F CB 1.524 40.032 39.000 -0.819 0.000 1.234 8 F HN 0.503 nan 8.300 nan 0.000 0.503 9 M N 2.171 121.567 119.600 -0.339 0.000 2.465 9 M HA 0.832 5.312 4.480 -0.001 0.000 0.316 9 M C -1.944 174.273 176.300 -0.138 0.000 1.121 9 M CA -0.897 54.127 55.300 -0.459 0.000 0.934 9 M CB 1.965 34.025 32.600 -0.901 0.000 1.692 9 M HN 0.497 nan 8.290 nan 0.000 0.444 10 V N 0.672 120.564 119.914 -0.037 0.000 2.994 10 V HA 0.384 4.503 4.120 -0.001 0.000 0.318 10 V C -0.534 175.634 176.094 0.124 0.000 1.085 10 V CA -0.716 61.642 62.300 0.097 0.000 0.998 10 V CB 1.947 33.865 31.823 0.158 0.000 1.063 10 V HN 0.961 nan 8.190 nan 0.000 0.447 11 H N 4.532 123.618 119.070 0.026 0.000 2.690 11 H HA 0.199 4.755 4.556 -0.001 0.000 0.314 11 H C -1.508 173.837 175.328 0.029 0.000 1.069 11 H CA -1.821 54.239 56.048 0.020 0.000 1.436 11 H CB 1.801 31.568 29.762 0.007 0.000 1.462 11 H HN 0.387 nan 8.280 nan 0.000 0.511 12 P HA -0.195 nan 4.420 nan 0.000 0.222 12 P C 0.422 177.751 177.300 0.048 0.000 1.142 12 P CA 1.064 64.287 63.100 0.206 0.000 0.788 12 P CB 0.471 32.293 31.700 0.202 0.000 0.767 13 D N -0.830 119.468 120.400 -0.169 0.000 2.162 13 D HA -0.067 4.572 4.640 -0.001 0.000 0.205 13 D C 1.752 177.921 176.300 -0.219 0.000 0.964 13 D CA 0.982 54.795 54.000 -0.312 0.000 0.847 13 D CB -0.313 40.106 40.800 -0.636 0.000 0.988 13 D HN 0.097 nan 8.370 nan 0.000 0.480 14 Q N 0.455 120.130 119.800 -0.208 0.000 2.212 14 Q HA 0.088 4.427 4.340 -0.001 0.000 0.213 14 Q C 0.794 176.753 176.000 -0.068 0.000 0.874 14 Q CA -0.058 55.681 55.803 -0.106 0.000 0.965 14 Q CB 0.237 28.933 28.738 -0.070 0.000 1.074 14 Q HN -0.052 nan 8.270 nan 0.000 0.473 15 S N 0.328 115.989 115.700 -0.064 0.000 2.805 15 S HA -0.067 4.402 4.470 -0.001 0.000 0.230 15 S C 0.380 174.866 174.600 -0.190 0.000 0.968 15 S CA 0.477 58.613 58.200 -0.107 0.000 0.976 15 S CB 0.141 63.346 63.200 0.010 0.000 0.787 15 S HN 0.313 nan 8.310 nan 0.000 0.533 16 E N -0.510 119.616 120.200 -0.124 0.000 2.572 16 E HA 0.227 4.577 4.350 -0.001 0.000 0.220 16 E C 1.213 177.761 176.600 -0.086 0.000 0.945 16 E CA -0.095 56.245 56.400 -0.100 0.000 1.070 16 E CB -0.061 29.605 29.700 -0.057 0.000 1.090 16 E HN 0.159 nan 8.360 nan 0.000 0.506 17 Q N 0.871 120.622 119.800 -0.081 0.000 2.322 17 Q HA 0.103 4.443 4.340 -0.001 0.000 0.203 17 Q C 1.216 177.171 176.000 -0.075 0.000 0.923 17 Q CA 0.197 55.962 55.803 -0.063 0.000 0.949 17 Q CB 0.440 29.153 28.738 -0.043 0.000 1.039 17 Q HN 0.214 nan 8.270 nan 0.000 0.496 18 V N 1.366 121.216 119.914 -0.108 0.000 2.323 18 V HA -0.123 3.997 4.120 -0.001 0.000 0.244 18 V C -0.655 175.415 176.094 -0.039 0.000 1.041 18 V CA 1.517 63.763 62.300 -0.090 0.000 1.025 18 V CB -1.685 29.956 31.823 -0.303 0.000 0.656 18 V HN 0.270 nan 8.190 nan 0.000 0.451 19 P HA -0.122 nan 4.420 nan 0.000 0.216 19 P C 1.856 179.128 177.300 -0.047 0.000 1.153 19 P CA 2.081 65.173 63.100 -0.014 0.000 0.848 19 P CB -0.299 31.398 31.700 -0.005 0.000 0.787 20 G N 0.688 109.450 108.800 -0.063 0.000 2.586 20 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.218 20 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.218 20 G C 1.723 176.531 174.900 -0.153 0.000 1.216 20 G CA 1.674 46.724 45.100 -0.083 0.000 0.786 20 G HN 0.166 nan 8.290 nan 0.000 0.583 21 M N -0.036 119.436 119.600 -0.213 0.000 2.116 21 M HA -0.135 4.345 4.480 -0.001 0.000 0.255 21 M C 2.595 178.470 176.300 -0.709 0.000 1.075 21 M CA 1.511 56.518 55.300 -0.489 0.000 1.087 21 M CB -0.439 31.899 32.600 -0.437 0.000 1.340 21 M HN 0.289 nan 8.290 nan 0.000 0.402 22 I N -0.583 119.792 120.570 -0.324 0.000 2.226 22 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 22 I C 2.431 178.488 176.117 -0.100 0.000 1.100 22 I CA 1.281 62.492 61.300 -0.148 0.000 1.374 22 I CB -0.538 37.481 38.000 0.032 0.000 1.057 22 I HN 0.280 nan 8.210 nan 0.000 0.413 23 E N 1.639 121.786 120.200 -0.089 0.000 2.070 23 E HA -0.274 4.075 4.350 -0.001 0.000 0.197 23 E C 2.130 178.697 176.600 -0.054 0.000 1.004 23 E CA 1.810 58.180 56.400 -0.050 0.000 0.805 23 E CB -0.106 29.567 29.700 -0.044 0.000 0.744 23 E HN 0.192 nan 8.360 nan 0.000 0.451 24 R N -0.474 119.954 120.500 -0.120 0.000 2.088 24 R HA -0.096 4.244 4.340 -0.001 0.000 0.232 24 R C 2.605 178.941 176.300 0.060 0.000 1.136 24 R CA 2.176 58.238 56.100 -0.064 0.000 0.926 24 R CB -1.228 29.005 30.300 -0.112 0.000 0.837 24 R HN 0.452 nan 8.270 nan 0.000 0.429 25 Y N 0.301 120.580 120.300 -0.036 0.000 2.114 25 Y HA -0.297 4.253 4.550 -0.001 0.000 0.282 25 Y C 2.675 178.560 175.900 -0.025 0.000 1.165 25 Y CA 1.116 59.185 58.100 -0.052 0.000 1.148 25 Y CB -0.755 37.686 38.460 -0.031 0.000 0.972 25 Y HN 0.332 nan 8.280 nan 0.000 0.504 26 T N -1.534 113.113 114.554 0.154 0.000 2.708 26 T HA -0.201 4.149 4.350 -0.001 0.000 0.266 26 T C 2.047 176.778 174.700 0.050 0.000 1.037 26 T CA 1.012 63.165 62.100 0.088 0.000 1.146 26 T CB -0.782 68.126 68.868 0.067 0.000 0.865 26 T HN 0.357 nan 8.240 nan 0.000 0.435 27 A N 1.971 124.814 122.820 0.038 0.000 1.940 27 A HA 0.242 4.562 4.320 -0.001 0.000 0.219 27 A C 2.790 180.384 177.584 0.016 0.000 1.176 27 A CA 2.014 54.063 52.037 0.020 0.000 0.631 27 A CB -1.349 17.656 19.000 0.009 0.000 0.814 27 A HN 0.787 nan 8.150 nan 0.000 0.446 28 A N -0.701 122.135 122.820 0.027 0.000 1.929 28 A HA 0.040 4.360 4.320 -0.001 0.000 0.216 28 A C 2.038 179.618 177.584 -0.006 0.000 1.176 28 A CA 1.487 53.526 52.037 0.004 0.000 0.628 28 A CB -0.448 18.551 19.000 -0.002 0.000 0.816 28 A HN 0.418 nan 8.150 nan 0.000 0.444 29 I N 0.262 120.838 120.570 0.009 0.000 2.193 29 I HA -0.187 3.983 4.170 -0.001 0.000 0.240 29 I C 2.828 178.943 176.117 -0.002 0.000 1.084 29 I CA 2.076 63.378 61.300 0.002 0.000 1.365 29 I CB -0.344 37.665 38.000 0.016 0.000 1.064 29 I HN 0.494 nan 8.210 nan 0.000 0.410 30 T N -2.022 112.535 114.554 0.004 0.000 2.962 30 T HA -0.039 4.310 4.350 -0.001 0.000 0.270 30 T C 2.009 176.709 174.700 0.000 0.000 1.088 30 T CA 0.859 62.960 62.100 0.002 0.000 1.127 30 T CB -1.069 67.804 68.868 0.008 0.000 0.883 30 T HN 0.389 nan 8.240 nan 0.000 0.493 31 G N 1.255 110.054 108.800 -0.002 0.000 2.422 31 G HA2 0.162 4.122 3.960 -0.001 0.000 0.218 31 G HA3 0.162 4.122 3.960 -0.001 0.000 0.218 31 G C 1.474 176.369 174.900 -0.009 0.000 1.140 31 G CA 0.332 45.429 45.100 -0.006 0.000 0.775 31 G HN 0.749 nan 8.290 nan 0.000 0.545 32 A N -0.001 122.812 122.820 -0.011 0.000 2.359 32 A HA 0.418 4.738 4.320 -0.001 0.000 0.240 32 A C 0.897 178.476 177.584 -0.009 0.000 1.306 32 A CA 0.595 52.624 52.037 -0.013 0.000 0.898 32 A CB -0.438 18.552 19.000 -0.017 0.000 0.956 32 A HN 0.433 nan 8.150 nan 0.000 0.497 33 E N -1.748 118.449 120.200 -0.005 0.000 2.883 33 E HA -0.204 4.146 4.350 -0.001 0.000 0.271 33 E C 0.749 177.348 176.600 -0.002 0.000 1.049 33 E CA 0.454 56.854 56.400 -0.001 0.000 0.817 33 E CB -1.761 27.939 29.700 0.001 0.000 1.407 33 E HN 0.763 nan 8.360 nan 0.000 0.434 34 G N 0.655 109.449 108.800 -0.009 0.000 2.531 34 G HA2 0.595 4.555 3.960 -0.001 0.000 0.313 34 G HA3 0.595 4.555 3.960 -0.001 0.000 0.313 34 G C -0.345 174.537 174.900 -0.030 0.000 1.238 34 G CA -0.482 44.606 45.100 -0.020 0.000 0.994 34 G HN 0.057 nan 8.290 nan 0.000 0.493 35 K N -0.971 119.382 120.400 -0.079 0.000 2.546 35 K HA 0.478 4.798 4.320 -0.001 0.000 0.264 35 K C -0.873 175.542 176.600 -0.308 0.000 0.937 35 K CA -0.837 55.373 56.287 -0.129 0.000 0.833 35 K CB 2.226 34.688 32.500 -0.064 0.000 1.378 35 K HN 0.645 nan 8.250 nan 0.000 0.432 36 I N -1.018 119.428 120.570 -0.207 0.000 2.428 36 I HA 0.366 4.535 4.170 -0.001 0.000 0.296 36 I C -0.302 175.714 176.117 -0.167 0.000 0.985 36 I CA -0.583 60.608 61.300 -0.181 0.000 1.260 36 I CB 0.925 38.919 38.000 -0.009 0.000 1.389 36 I HN 0.736 nan 8.210 nan 0.000 0.484 37 H N 3.841 122.972 119.070 0.102 0.000 2.674 37 H HA 0.413 4.969 4.556 -0.001 0.000 0.274 37 H C -0.112 175.265 175.328 0.081 0.000 1.121 37 H CA -0.575 55.525 56.048 0.085 0.000 1.132 37 H CB 0.696 30.509 29.762 0.086 0.000 1.606 37 H HN 0.659 nan 8.280 nan 0.000 0.558 38 R N 0.921 121.523 120.500 0.171 0.000 2.828 38 R HA 0.420 4.760 4.340 -0.001 0.000 0.280 38 R C -2.740 173.634 176.300 0.124 0.000 1.020 38 R CA -0.926 55.260 56.100 0.144 0.000 0.855 38 R CB 0.949 31.339 30.300 0.151 0.000 1.278 38 R HN 0.041 nan 8.270 nan 0.000 0.495 39 L N 1.139 122.435 121.223 0.121 0.000 3.481 39 L HA 0.393 4.733 4.340 -0.001 0.000 0.267 39 L C -1.988 174.953 176.870 0.118 0.000 0.972 39 L CA 0.067 54.971 54.840 0.106 0.000 1.150 39 L CB 1.850 43.971 42.059 0.104 0.000 1.902 39 L HN 0.847 nan 8.230 nan 0.000 0.561 40 E N 3.409 123.664 120.200 0.092 0.000 2.343 40 E HA 0.231 4.581 4.350 -0.001 0.000 0.260 40 E C -1.462 175.191 176.600 0.088 0.000 0.908 40 E CA -0.662 55.855 56.400 0.196 0.000 0.814 40 E CB 1.864 31.873 29.700 0.515 0.000 1.302 40 E HN 0.511 nan 8.360 nan 0.000 0.408 41 D N 3.046 123.532 120.400 0.143 0.000 2.508 41 D HA 0.013 4.653 4.640 -0.001 0.000 0.224 41 D C 0.049 176.453 176.300 0.173 0.000 1.171 41 D CA -0.377 53.682 54.000 0.099 0.000 1.006 41 D CB 0.095 40.977 40.800 0.138 0.000 1.073 41 D HN 0.454 nan 8.370 nan 0.000 0.513 42 W N 3.279 124.516 121.300 -0.104 0.000 2.747 42 W HA 0.175 4.834 4.660 -0.000 0.000 0.244 42 W C 1.622 178.006 176.519 -0.225 0.000 1.270 42 W CA 0.227 57.491 57.345 -0.136 0.000 1.333 42 W CB -1.377 28.012 29.460 -0.118 0.000 1.139 42 W HN 0.489 nan 8.180 nan 0.000 0.662 43 G N 0.851 109.525 108.800 -0.211 0.000 2.726 43 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.261 43 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.261 43 G C 0.047 174.725 174.900 -0.370 0.000 1.352 43 G CA -0.474 44.323 45.100 -0.505 0.000 0.906 43 G HN 0.244 nan 8.290 nan 0.000 0.566 44 R N 0.202 120.599 120.500 -0.171 0.000 2.489 44 R HA 0.432 4.771 4.340 -0.001 0.000 0.287 44 R C 0.964 177.287 176.300 0.039 0.000 1.053 44 R CA 0.607 56.726 56.100 0.031 0.000 1.036 44 R CB 0.563 30.927 30.300 0.106 0.000 0.966 44 R HN 0.712 nan 8.270 nan 0.000 0.432 45 R N 2.032 122.593 120.500 0.100 0.000 2.771 45 R HA 0.165 4.505 4.340 -0.001 0.000 0.274 45 R C -1.323 175.015 176.300 0.063 0.000 0.987 45 R CA -0.926 55.181 56.100 0.010 0.000 0.908 45 R CB 1.630 31.828 30.300 -0.169 0.000 1.213 45 R HN 0.521 nan 8.270 nan 0.000 0.468 46 Q N 3.008 122.810 119.800 0.004 0.000 2.314 46 Q HA 0.277 4.617 4.340 -0.001 0.000 0.258 46 Q C -1.014 174.994 176.000 0.013 0.000 0.954 46 Q CA -0.151 55.672 55.803 0.033 0.000 0.890 46 Q CB 1.043 29.784 28.738 0.004 0.000 1.210 46 Q HN 0.568 nan 8.270 nan 0.000 0.410 47 L N 3.674 124.925 121.223 0.047 0.000 2.395 47 L HA 0.330 4.670 4.340 -0.001 0.000 0.269 47 L C 1.058 177.862 176.870 -0.111 0.000 1.133 47 L CA -0.106 54.715 54.840 -0.030 0.000 0.812 47 L CB 0.954 42.998 42.059 -0.024 0.000 1.125 47 L HN 0.994 nan 8.230 nan 0.000 0.452 48 A N 3.515 126.199 122.820 -0.226 0.000 1.845 48 A HA -0.106 4.214 4.320 -0.001 0.000 0.215 48 A C 0.585 178.108 177.584 -0.102 0.000 1.195 48 A CA 1.332 53.263 52.037 -0.176 0.000 0.616 48 A CB -0.448 18.444 19.000 -0.182 0.000 0.832 48 A HN 0.707 nan 8.150 nan 0.000 0.443 49 Y N -3.608 116.715 120.300 0.039 0.000 2.621 49 Y HA 0.695 5.245 4.550 -0.001 0.000 0.334 49 Y C -2.926 173.008 175.900 0.057 0.000 1.074 49 Y CA -3.375 54.745 58.100 0.033 0.000 1.149 49 Y CB 0.555 39.032 38.460 0.028 0.000 1.302 49 Y HN -0.143 nan 8.280 nan 0.000 0.501 50 P HA 0.257 nan 4.420 nan 0.000 0.219 50 P C -0.480 176.975 177.300 0.257 0.000 1.832 50 P CA -0.069 63.186 63.100 0.258 0.000 1.014 50 P CB -0.124 31.714 31.700 0.230 0.000 1.939 51 I N 1.930 122.707 120.570 0.343 0.000 2.828 51 I HA -0.144 4.026 4.170 -0.001 0.000 0.292 51 I C 0.969 177.138 176.117 0.088 0.000 1.206 51 I CA 0.924 62.380 61.300 0.260 0.000 1.420 51 I CB -0.055 38.142 38.000 0.330 0.000 1.368 51 I HN 0.361 nan 8.210 nan 0.000 0.556 52 N N 4.576 123.305 118.700 0.048 0.000 2.925 52 N HA -0.246 4.494 4.740 -0.001 0.000 0.244 52 N C -0.086 175.406 175.510 -0.030 0.000 1.000 52 N CA 1.379 54.424 53.050 -0.008 0.000 0.895 52 N CB -0.659 37.801 38.487 -0.046 0.000 1.119 52 N HN 0.814 nan 8.380 nan 0.000 0.569 53 K N -0.744 119.659 120.400 0.004 0.000 7.045 53 K HA -0.113 4.207 4.320 -0.001 0.000 0.677 53 K C -0.477 176.091 176.600 -0.055 0.000 2.569 53 K CA 0.505 56.788 56.287 -0.005 0.000 1.902 53 K CB -0.665 31.823 32.500 -0.020 0.000 2.333 53 K HN 0.283 nan 8.250 nan 0.000 0.297 54 L N 2.693 123.867 121.223 -0.081 0.000 1.435 54 L HA -0.207 4.132 4.340 -0.001 0.000 0.394 54 L C -0.100 176.657 176.870 -0.188 0.000 1.004 54 L CA 1.473 56.161 54.840 -0.253 0.000 1.225 54 L CB -0.310 41.637 42.059 -0.188 0.000 0.571 54 L HN 0.902 nan 8.230 nan 0.000 0.324 55 H N 6.320 125.402 119.070 0.019 0.000 2.488 55 H HA 0.636 5.192 4.556 -0.001 0.000 0.347 55 H C 0.061 175.411 175.328 0.037 0.000 1.174 55 H CA -0.377 55.684 56.048 0.023 0.000 1.307 55 H CB 0.960 30.735 29.762 0.022 0.000 1.517 55 H HN 0.440 nan 8.280 nan 0.000 0.554 56 K N -0.423 120.072 120.400 0.159 0.000 5.060 56 K HA 0.126 4.446 4.320 -0.001 0.000 0.853 56 K C -1.563 175.119 176.600 0.136 0.000 2.146 56 K CA 0.507 56.877 56.287 0.138 0.000 1.596 56 K CB -0.897 31.673 32.500 0.117 0.000 2.929 56 K HN 1.013 nan 8.250 nan 0.000 0.155 57 A N 2.701 125.644 122.820 0.204 0.000 2.515 57 A HA 0.519 4.838 4.320 -0.001 0.000 0.298 57 A C -1.359 176.379 177.584 0.257 0.000 1.059 57 A CA -0.648 51.489 52.037 0.166 0.000 0.698 57 A CB 1.234 20.232 19.000 -0.004 0.000 1.289 57 A HN 0.710 nan 8.150 nan 0.000 0.404 58 H N 1.473 120.596 119.070 0.088 0.000 2.982 58 H HA 0.437 4.993 4.556 -0.001 0.000 0.261 58 H C -0.944 174.381 175.328 -0.004 0.000 1.603 58 H CA 0.293 56.398 56.048 0.095 0.000 1.398 58 H CB -0.614 29.185 29.762 0.063 0.000 1.693 58 H HN 0.540 nan 8.280 nan 0.000 0.535 59 Y N 2.458 122.678 120.300 -0.132 0.000 2.578 59 Y HA 0.187 4.736 4.550 -0.001 0.000 0.339 59 Y C 0.172 175.770 175.900 -0.503 0.000 1.231 59 Y CA 0.069 58.001 58.100 -0.280 0.000 1.461 59 Y CB 0.676 39.079 38.460 -0.095 0.000 1.323 59 Y HN 0.253 nan 8.280 nan 0.000 0.590 60 V N 5.126 124.582 119.914 -0.764 0.000 2.612 60 V HA 0.238 4.358 4.120 -0.001 0.000 0.301 60 V C -0.911 174.650 176.094 -0.888 0.000 1.059 60 V CA -0.856 60.931 62.300 -0.855 0.000 0.886 60 V CB 1.789 33.046 31.823 -0.944 0.000 1.007 60 V HN 0.524 nan 8.190 nan 0.000 0.426 61 L N 4.547 125.284 121.223 -0.811 0.000 2.375 61 L HA 0.694 5.034 4.340 -0.001 0.000 0.268 61 L C 0.270 177.059 176.870 -0.136 0.000 1.058 61 L CA 0.410 54.935 54.840 -0.524 0.000 0.803 61 L CB 1.778 43.508 42.059 -0.547 0.000 1.212 61 L HN 0.760 nan 8.230 nan 0.000 0.451 62 M N 1.380 120.982 119.600 0.004 0.000 2.701 62 M HA 0.410 4.890 4.480 -0.001 0.000 0.189 62 M C -0.689 175.689 176.300 0.131 0.000 2.002 62 M CA 0.158 55.525 55.300 0.112 0.000 1.262 62 M CB 0.094 32.810 32.600 0.193 0.000 1.322 62 M HN 0.689 nan 8.290 nan 0.000 0.606 63 N N -0.099 118.692 118.700 0.152 0.000 2.407 63 N HA -0.057 4.682 4.740 -0.001 0.000 0.284 63 N C -1.793 173.818 175.510 0.168 0.000 1.508 63 N CA 0.361 53.515 53.050 0.174 0.000 0.779 63 N CB -0.573 38.013 38.487 0.165 0.000 0.916 63 N HN 0.204 nan 8.380 nan 0.000 0.474 64 V N 1.205 121.233 119.914 0.189 0.000 2.760 64 V HA 0.381 4.501 4.120 -0.001 0.000 0.309 64 V C -0.037 176.132 176.094 0.126 0.000 1.077 64 V CA -0.737 61.633 62.300 0.118 0.000 0.910 64 V CB 2.144 34.042 31.823 0.125 0.000 1.008 64 V HN 0.550 nan 8.190 nan 0.000 0.424 65 E N 3.200 123.408 120.200 0.014 0.000 2.014 65 E HA 0.679 5.028 4.350 -0.001 0.000 0.275 65 E C -0.531 176.028 176.600 -0.069 0.000 0.997 65 E CA -0.196 56.177 56.400 -0.046 0.000 0.804 65 E CB 0.929 30.672 29.700 0.071 0.000 1.090 65 E HN 0.885 nan 8.360 nan 0.000 0.401 66 A N 5.299 128.099 122.820 -0.035 0.000 2.572 66 A HA 0.607 4.927 4.320 -0.001 0.000 0.295 66 A C -2.757 174.850 177.584 0.038 0.000 1.072 66 A CA -1.508 50.538 52.037 0.014 0.000 0.691 66 A CB 1.580 20.613 19.000 0.056 0.000 1.291 66 A HN 0.496 nan 8.150 nan 0.000 0.404 67 P HA 0.055 nan 4.420 nan 0.000 0.270 67 P C -0.148 177.189 177.300 0.062 0.000 1.223 67 P CA 0.074 63.184 63.100 0.017 0.000 0.785 67 P CB 0.548 32.246 31.700 -0.003 0.000 0.923 68 Q N 0.278 120.115 119.800 0.060 0.000 2.408 68 Q HA -0.055 4.285 4.340 -0.001 0.000 0.214 68 Q C 0.875 176.881 176.000 0.009 0.000 0.957 68 Q CA 0.770 56.618 55.803 0.075 0.000 0.965 68 Q CB -0.165 28.616 28.738 0.071 0.000 0.991 68 Q HN 0.536 nan 8.270 nan 0.000 0.505 69 E N 1.134 121.328 120.200 -0.010 0.000 2.098 69 E HA -0.073 4.276 4.350 -0.001 0.000 0.196 69 E C 1.903 178.459 176.600 -0.072 0.000 0.955 69 E CA 1.159 57.534 56.400 -0.041 0.000 0.936 69 E CB 0.208 29.887 29.700 -0.036 0.000 1.054 69 E HN 0.222 nan 8.360 nan 0.000 0.482 70 V N 0.784 120.657 119.914 -0.068 0.000 2.982 70 V HA -0.185 3.935 4.120 -0.001 0.000 0.265 70 V C 2.403 178.407 176.094 -0.150 0.000 1.122 70 V CA 1.343 63.581 62.300 -0.102 0.000 1.143 70 V CB -0.838 30.940 31.823 -0.075 0.000 0.726 70 V HN 0.219 nan 8.190 nan 0.000 0.507 71 I N 1.810 122.300 120.570 -0.133 0.000 2.202 71 I HA -0.130 4.040 4.170 -0.001 0.000 0.242 71 I C 2.045 177.996 176.117 -0.277 0.000 1.091 71 I CA 2.154 63.311 61.300 -0.240 0.000 1.368 71 I CB -0.481 37.332 38.000 -0.313 0.000 1.058 71 I HN 0.398 nan 8.210 nan 0.000 0.410 72 D N 0.158 120.435 120.400 -0.204 0.000 2.103 72 D HA -0.249 4.391 4.640 -0.001 0.000 0.199 72 D C 2.165 178.339 176.300 -0.211 0.000 0.978 72 D CA 1.509 55.398 54.000 -0.184 0.000 0.829 72 D CB -0.273 40.453 40.800 -0.124 0.000 0.981 72 D HN 0.521 nan 8.370 nan 0.000 0.464 73 E N -0.440 119.641 120.200 -0.199 0.000 2.113 73 E HA -0.282 4.068 4.350 -0.001 0.000 0.210 73 E C 2.158 178.557 176.600 -0.335 0.000 1.040 73 E CA 1.308 57.574 56.400 -0.224 0.000 0.847 73 E CB -0.370 29.217 29.700 -0.190 0.000 0.755 73 E HN 0.273 nan 8.360 nan 0.000 0.459 74 L N 1.300 122.265 121.223 -0.429 0.000 2.042 74 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 74 L C 2.204 178.576 176.870 -0.830 0.000 1.076 74 L CA 1.949 56.338 54.840 -0.752 0.000 0.749 74 L CB -0.338 41.280 42.059 -0.734 0.000 0.893 74 L HN 0.205 nan 8.230 nan 0.000 0.432 75 E N -1.090 118.835 120.200 -0.458 0.000 2.038 75 E HA -0.272 4.077 4.350 -0.001 0.000 0.195 75 E C 2.043 178.545 176.600 -0.163 0.000 1.000 75 E CA 2.120 58.374 56.400 -0.243 0.000 0.803 75 E CB -0.445 29.169 29.700 -0.144 0.000 0.750 75 E HN 0.711 nan 8.360 nan 0.000 0.448 76 T N -0.653 113.802 114.554 -0.166 0.000 2.777 76 T HA -0.123 4.227 4.350 -0.001 0.000 0.266 76 T C 2.077 176.748 174.700 -0.049 0.000 1.040 76 T CA 1.790 63.843 62.100 -0.078 0.000 1.141 76 T CB -0.789 68.030 68.868 -0.082 0.000 0.868 76 T HN 0.044 nan 8.240 nan 0.000 0.444 77 T N 0.945 115.390 114.554 -0.182 0.000 2.897 77 T HA 0.050 4.400 4.350 -0.001 0.000 0.271 77 T C 1.463 176.191 174.700 0.047 0.000 1.084 77 T CA 0.873 62.914 62.100 -0.098 0.000 1.123 77 T CB -0.751 67.979 68.868 -0.229 0.000 0.865 77 T HN 0.526 nan 8.240 nan 0.000 0.496 78 F N 0.786 120.685 119.950 -0.084 0.000 2.502 78 F HA 0.024 4.550 4.527 -0.000 0.000 0.298 78 F C 2.674 178.469 175.800 -0.008 0.000 1.111 78 F CA -0.181 57.771 58.000 -0.080 0.000 1.445 78 F CB 0.090 39.012 39.000 -0.130 0.000 1.081 78 F HN -0.019 nan 8.300 nan 0.000 0.558 79 R N -0.199 120.417 120.500 0.194 0.000 2.051 79 R HA -0.019 4.320 4.340 -0.001 0.000 0.218 79 R C 1.949 178.337 176.300 0.146 0.000 1.188 79 R CA 0.511 56.693 56.100 0.137 0.000 0.992 79 R CB -1.523 28.838 30.300 0.102 0.000 0.883 79 R HN 0.170 nan 8.270 nan 0.000 0.444 80 F N 2.778 122.736 119.950 0.013 0.000 2.101 80 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 80 F C 0.819 176.633 175.800 0.023 0.000 1.076 80 F CA 1.356 59.360 58.000 0.007 0.000 1.248 80 F CB -0.243 38.749 39.000 -0.012 0.000 0.999 80 F HN 0.004 nan 8.300 nan 0.000 0.488 81 N N 1.534 120.336 118.700 0.170 0.000 2.420 81 N HA -0.052 4.687 4.740 -0.001 0.000 0.262 81 N C 0.484 176.012 175.510 0.030 0.000 1.144 81 N CA 0.266 53.369 53.050 0.089 0.000 0.952 81 N CB 0.523 39.121 38.487 0.185 0.000 1.081 81 N HN 0.285 nan 8.380 nan 0.000 0.480 82 D N 2.673 123.055 120.400 -0.030 0.000 2.224 82 D HA -0.073 4.567 4.640 -0.001 0.000 0.205 82 D C 1.517 177.841 176.300 0.039 0.000 0.965 82 D CA 0.548 54.542 54.000 -0.010 0.000 0.852 82 D CB 0.104 40.881 40.800 -0.037 0.000 0.947 82 D HN 0.621 nan 8.370 nan 0.000 0.494 83 A N 1.226 124.075 122.820 0.048 0.000 1.842 83 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 83 A C 1.497 179.141 177.584 0.100 0.000 1.206 83 A CA 0.970 53.054 52.037 0.078 0.000 0.630 83 A CB -0.885 18.154 19.000 0.064 0.000 0.839 83 A HN 0.180 nan 8.150 nan 0.000 0.447 84 V N 3.166 123.136 119.914 0.094 0.000 2.425 84 V HA 0.339 4.459 4.120 -0.001 0.000 0.276 84 V C 0.320 176.430 176.094 0.026 0.000 1.017 84 V CA -0.151 62.194 62.300 0.075 0.000 1.062 84 V CB -0.876 30.975 31.823 0.048 0.000 0.997 84 V HN 0.426 nan 8.190 nan 0.000 0.476 85 I N 4.624 125.194 120.570 -0.001 0.000 3.468 85 I HA 0.575 4.744 4.170 -0.001 0.000 0.299 85 I C 0.822 176.904 176.117 -0.059 0.000 1.141 85 I CA -1.199 60.085 61.300 -0.027 0.000 0.950 85 I CB 0.083 38.057 38.000 -0.044 0.000 1.522 85 I HN 0.432 nan 8.210 nan 0.000 0.699 86 R N 1.914 122.388 120.500 -0.044 0.000 4.211 86 R HA -0.163 4.177 4.340 -0.001 0.000 0.105 86 R C -0.228 176.011 176.300 -0.103 0.000 0.348 86 R CA 0.808 56.880 56.100 -0.047 0.000 0.774 86 R CB -0.853 29.435 30.300 -0.020 0.000 1.120 86 R HN 1.006 nan 8.270 nan 0.000 0.212 87 S N 3.108 118.746 115.700 -0.102 0.000 2.806 87 S HA 0.870 5.339 4.470 -0.001 0.000 0.315 87 S C -0.104 174.459 174.600 -0.062 0.000 1.127 87 S CA -0.810 57.292 58.200 -0.164 0.000 0.918 87 S CB 2.591 65.541 63.200 -0.417 0.000 1.240 87 S HN 0.627 nan 8.310 nan 0.000 0.552 88 M N 1.508 121.086 119.600 -0.036 0.000 2.342 88 M HA 0.466 4.945 4.480 -0.001 0.000 0.276 88 M C -2.435 173.900 176.300 0.058 0.000 1.054 88 M CA -0.537 54.778 55.300 0.025 0.000 0.930 88 M CB 1.413 34.030 32.600 0.027 0.000 1.929 88 M HN 0.748 nan 8.290 nan 0.000 0.492 89 V N 6.276 126.227 119.914 0.062 0.000 2.581 89 V HA 0.729 4.849 4.120 -0.001 0.000 0.303 89 V C -0.695 175.448 176.094 0.081 0.000 1.041 89 V CA -0.411 61.923 62.300 0.057 0.000 0.907 89 V CB 2.142 33.935 31.823 -0.050 0.000 0.994 89 V HN 1.140 nan 8.190 nan 0.000 0.442 90 M N 3.418 123.117 119.600 0.165 0.000 2.508 90 M HA 0.568 5.048 4.480 -0.001 0.000 0.275 90 M C -0.018 176.447 176.300 0.275 0.000 1.251 90 M CA -0.940 54.471 55.300 0.186 0.000 1.433 90 M CB 0.972 33.655 32.600 0.139 0.000 1.688 90 M HN 0.558 nan 8.290 nan 0.000 0.777 91 R N -0.390 120.217 120.500 0.179 0.000 2.896 91 R HA 0.378 4.718 4.340 -0.001 0.000 0.258 91 R C 0.007 176.360 176.300 0.088 0.000 1.240 91 R CA 1.054 57.230 56.100 0.126 0.000 1.109 91 R CB 0.282 30.630 30.300 0.080 0.000 1.081 91 R HN 0.703 nan 8.270 nan 0.000 0.562 92 T N -0.476 114.094 114.554 0.027 0.000 3.175 92 T HA 0.108 4.457 4.350 -0.001 0.000 0.120 92 T C -1.057 173.633 174.700 -0.018 0.000 0.818 92 T CA 0.063 62.166 62.100 0.004 0.000 0.721 92 T CB -0.213 68.616 68.868 -0.066 0.000 1.629 92 T HN 0.655 nan 8.240 nan 0.000 0.289 93 K N 2.780 123.142 120.400 -0.063 0.000 3.078 93 K HA -0.291 4.028 4.320 -0.001 0.000 0.261 93 K C -1.139 175.359 176.600 -0.171 0.000 0.947 93 K CA 1.558 57.757 56.287 -0.147 0.000 0.702 93 K CB -2.828 29.639 32.500 -0.056 0.000 1.318 93 K HN 0.978 nan 8.250 nan 0.000 0.473 94 H N -2.968 115.980 119.070 -0.203 0.000 4.707 94 H HA -0.004 4.551 4.556 -0.001 0.000 0.283 94 H C 0.350 175.328 175.328 -0.585 0.000 0.601 94 H CA 0.276 56.007 56.048 -0.530 0.000 0.759 94 H CB -0.704 28.914 29.762 -0.239 0.000 0.991 94 H HN 0.741 nan 8.280 nan 0.000 0.317 95 A N 2.234 124.658 122.820 -0.661 0.000 2.366 95 A HA 0.633 4.953 4.320 -0.001 0.000 0.249 95 A C 0.586 178.111 177.584 -0.099 0.000 1.084 95 A CA 0.204 52.113 52.037 -0.214 0.000 0.794 95 A CB 0.461 19.514 19.000 0.088 0.000 1.034 95 A HN 1.092 nan 8.150 nan 0.000 0.491 96 V N -1.922 117.995 119.914 0.005 0.000 3.158 96 V HA 0.986 5.106 4.120 -0.001 0.000 0.311 96 V C -0.303 175.820 176.094 0.049 0.000 1.181 96 V CA -0.382 61.924 62.300 0.011 0.000 1.054 96 V CB 1.608 33.449 31.823 0.030 0.000 1.085 96 V HN 0.992 nan 8.190 nan 0.000 0.446 97 T N 1.213 115.791 114.554 0.040 0.000 2.894 97 T HA 0.650 4.999 4.350 -0.001 0.000 0.309 97 T C -0.454 174.276 174.700 0.051 0.000 1.208 97 T CA 0.341 62.474 62.100 0.055 0.000 1.016 97 T CB 1.671 70.561 68.868 0.038 0.000 1.192 97 T HN 1.768 nan 8.240 nan 0.000 0.491 98 E N 1.504 121.742 120.200 0.062 0.000 3.274 98 E HA -0.020 4.329 4.350 -0.001 0.000 0.236 98 E C 0.310 176.945 176.600 0.057 0.000 1.402 98 E CA 0.240 56.671 56.400 0.053 0.000 2.003 98 E CB -1.637 28.081 29.700 0.029 0.000 2.069 98 E HN 2.315 nan 8.360 nan 0.000 0.527 99 A N -0.274 122.564 122.820 0.029 0.000 6.356 99 A HA 0.219 4.539 4.320 -0.001 0.000 0.233 99 A C 0.690 178.271 177.584 -0.004 0.000 2.292 99 A CA 2.192 54.239 52.037 0.016 0.000 0.696 99 A CB -2.243 16.779 19.000 0.037 0.000 0.916 99 A HN 2.474 nan 8.150 nan 0.000 0.356 100 S N 0.000 115.680 115.700 -0.034 0.000 2.498 100 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 100 S CA 0.000 58.125 58.200 -0.126 0.000 1.107 100 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517