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 1a1o_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.153 176.117 0.060 0.000 1.063 1 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 1 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 2 Q N 1.288 121.147 119.800 0.099 0.000 2.271 2 Q HA 0.671 5.011 4.340 0.001 0.000 0.268 2 Q C -1.427 174.690 176.000 0.195 0.000 1.021 2 Q CA -0.817 55.099 55.803 0.187 0.000 0.802 2 Q CB 3.013 31.838 28.738 0.145 0.000 1.282 2 Q HN 0.562 nan 8.270 nan 0.000 0.431 3 R N 1.018 121.688 120.500 0.283 0.000 2.561 3 R HA 0.453 4.794 4.340 0.001 0.000 0.297 3 R C -0.798 175.644 176.300 0.238 0.000 0.969 3 R CA -0.540 55.696 56.100 0.225 0.000 0.879 3 R CB 1.989 32.411 30.300 0.204 0.000 1.178 3 R HN 0.483 nan 8.270 nan 0.000 0.445 4 T N 4.512 119.165 114.554 0.164 0.000 2.884 4 T HA 0.176 4.527 4.350 0.001 0.000 0.298 4 T C -2.033 172.711 174.700 0.074 0.000 0.998 4 T CA -1.234 60.935 62.100 0.115 0.000 1.124 4 T CB 0.689 69.615 68.868 0.096 0.000 0.931 4 T HN 0.336 nan 8.240 nan 0.000 0.531 5 P HA 0.222 nan 4.420 nan 0.000 0.269 5 P C -0.598 176.727 177.300 0.042 0.000 1.209 5 P CA -0.380 62.734 63.100 0.024 0.000 0.776 5 P CB 0.728 32.312 31.700 -0.194 0.000 0.876 6 K N 2.381 122.822 120.400 0.069 0.000 2.159 6 K HA 0.577 4.898 4.320 0.001 0.000 0.266 6 K C -0.165 176.466 176.600 0.051 0.000 0.975 6 K CA -0.529 55.792 56.287 0.056 0.000 0.865 6 K CB 0.966 33.501 32.500 0.057 0.000 1.087 6 K HN 0.419 nan 8.250 nan 0.000 0.446 7 I N 2.293 122.906 120.570 0.071 0.000 2.465 7 I HA 0.292 4.463 4.170 0.001 0.000 0.291 7 I C -0.649 175.567 176.117 0.165 0.000 1.014 7 I CA -0.785 60.574 61.300 0.099 0.000 1.093 7 I CB 1.978 40.018 38.000 0.067 0.000 1.267 7 I HN 0.367 nan 8.210 nan 0.000 0.431 8 Q N 4.986 124.944 119.800 0.263 0.000 2.304 8 Q HA 0.598 4.939 4.340 0.001 0.000 0.270 8 Q C -1.511 174.756 176.000 0.445 0.000 1.035 8 Q CA -0.734 55.290 55.803 0.367 0.000 0.781 8 Q CB 3.570 32.565 28.738 0.428 0.000 1.261 8 Q HN 0.423 nan 8.270 nan 0.000 0.444 9 V N 3.751 123.905 119.914 0.401 0.000 2.495 9 V HA 0.662 4.783 4.120 0.001 0.000 0.298 9 V C -1.003 175.376 176.094 0.474 0.000 1.031 9 V CA -0.668 61.793 62.300 0.269 0.000 0.871 9 V CB 0.667 32.629 31.823 0.231 0.000 0.988 9 V HN 0.769 nan 8.190 nan 0.000 0.432 10 Y N 1.358 121.764 120.300 0.177 0.000 2.779 10 Y HA 0.765 5.316 4.550 0.001 0.000 0.340 10 Y C -0.412 175.498 175.900 0.017 0.000 1.252 10 Y CA -1.266 56.990 58.100 0.260 0.000 1.072 10 Y CB 0.885 39.464 38.460 0.198 0.000 1.343 10 Y HN 0.557 nan 8.280 nan 0.000 0.450 11 S N 0.433 116.268 115.700 0.224 0.000 2.593 11 S HA 0.482 4.953 4.470 0.001 0.000 0.297 11 S C 0.699 175.401 174.600 0.170 0.000 1.112 11 S CA -0.613 57.622 58.200 0.059 0.000 1.043 11 S CB 2.361 65.702 63.200 0.235 0.000 1.054 11 S HN 1.004 nan 8.310 nan 0.000 0.516 12 R N 0.560 121.101 120.500 0.068 0.000 2.083 12 R HA -0.098 4.242 4.340 0.001 0.000 0.237 12 R C 0.123 176.307 176.300 -0.193 0.000 1.137 12 R CA 1.482 57.526 56.100 -0.093 0.000 0.951 12 R CB -0.183 29.999 30.300 -0.197 0.000 0.851 12 R HN 0.761 nan 8.270 nan 0.000 0.434 13 H N -0.917 118.269 119.070 0.193 0.000 2.710 13 H HA 0.362 4.918 4.556 0.001 0.000 0.361 13 H C -2.297 173.138 175.328 0.179 0.000 1.175 13 H CA -2.805 53.336 56.048 0.155 0.000 1.206 13 H CB 1.258 31.097 29.762 0.128 0.000 1.750 13 H HN 0.040 nan 8.280 nan 0.000 0.553 14 P HA 0.048 nan 4.420 nan 0.000 0.266 14 P C -0.669 176.769 177.300 0.231 0.000 1.195 14 P CA -0.072 63.164 63.100 0.227 0.000 0.768 14 P CB 0.396 32.190 31.700 0.156 0.000 0.838 15 A N 3.186 126.170 122.820 0.274 0.000 2.454 15 A HA 0.153 4.474 4.320 0.001 0.000 0.260 15 A C 0.202 177.877 177.584 0.152 0.000 1.106 15 A CA 0.210 52.411 52.037 0.274 0.000 0.780 15 A CB -0.292 18.997 19.000 0.481 0.000 1.044 15 A HN 0.530 nan 8.150 nan 0.000 0.498 16 E N 2.647 122.904 120.200 0.094 0.000 2.255 16 E HA 0.116 4.466 4.350 0.001 0.000 0.256 16 E C -0.926 175.684 176.600 0.016 0.000 0.887 16 E CA -0.820 55.608 56.400 0.047 0.000 0.782 16 E CB 0.903 30.618 29.700 0.025 0.000 1.214 16 E HN 0.764 nan 8.360 nan 0.000 0.417 17 N N 1.307 120.025 118.700 0.029 0.000 2.294 17 N HA -0.076 4.665 4.740 0.001 0.000 0.263 17 N C 1.058 176.560 175.510 -0.015 0.000 1.281 17 N CA 1.616 54.675 53.050 0.015 0.000 0.846 17 N CB 0.905 39.411 38.487 0.031 0.000 1.061 17 N HN 0.943 nan 8.380 nan 0.000 0.478 18 G N 1.232 110.007 108.800 -0.040 0.000 2.225 18 G HA2 -0.306 3.654 3.960 0.001 0.000 0.254 18 G HA3 -0.306 3.654 3.960 0.001 0.000 0.254 18 G C 0.253 175.110 174.900 -0.072 0.000 0.988 18 G CA 0.477 45.548 45.100 -0.047 0.000 0.625 18 G HN 0.621 nan 8.290 nan 0.000 0.527 19 K N 1.173 121.520 120.400 -0.089 0.000 2.182 19 K HA 0.641 4.961 4.320 0.001 0.000 0.262 19 K C 0.631 177.136 176.600 -0.158 0.000 0.957 19 K CA -0.265 55.966 56.287 -0.093 0.000 0.842 19 K CB 0.994 33.461 32.500 -0.055 0.000 1.099 19 K HN 0.077 nan 8.250 nan 0.000 0.438 20 S N 2.411 118.025 115.700 -0.143 0.000 2.559 20 S HA 0.050 4.521 4.470 0.001 0.000 0.282 20 S C -0.094 174.413 174.600 -0.154 0.000 1.336 20 S CA -0.032 58.054 58.200 -0.190 0.000 1.037 20 S CB 0.226 63.338 63.200 -0.147 0.000 0.853 20 S HN 0.748 nan 8.310 nan 0.000 0.523 21 N N -0.225 118.341 118.700 -0.224 0.000 3.496 21 N HA 0.449 5.190 4.740 0.001 0.000 0.331 21 N C -2.167 173.261 175.510 -0.137 0.000 1.532 21 N CA -0.513 52.535 53.050 -0.004 0.000 0.863 21 N CB 0.418 38.924 38.487 0.032 0.000 1.927 21 N HN 0.427 nan 8.380 nan 0.000 0.529 22 F N 0.921 121.020 119.950 0.248 0.000 2.573 22 F HA 0.472 5.000 4.527 0.001 0.000 0.316 22 F C -0.367 175.272 175.800 -0.267 0.000 1.148 22 F CA -0.674 57.366 58.000 0.067 0.000 0.940 22 F CB 1.639 40.641 39.000 0.003 0.000 1.214 22 F HN 0.229 nan 8.300 nan 0.000 0.448 23 L N 5.182 126.058 121.223 -0.578 0.000 2.265 23 L HA 0.480 4.820 4.340 0.001 0.000 0.288 23 L C -0.687 175.893 176.870 -0.484 0.000 1.058 23 L CA -0.036 54.177 54.840 -1.046 0.000 0.809 23 L CB 0.103 41.243 42.059 -1.532 0.000 1.179 23 L HN 0.453 nan 8.230 nan 0.000 0.429 24 N N 3.722 122.090 118.700 -0.554 0.000 2.361 24 N HA 0.396 5.137 4.740 0.001 0.000 0.302 24 N C -1.402 173.856 175.510 -0.421 0.000 1.074 24 N CA -0.333 52.431 53.050 -0.477 0.000 0.850 24 N CB 1.909 39.878 38.487 -0.863 0.000 1.228 24 N HN 0.591 nan 8.380 nan 0.000 0.491 25 c N 3.566 122.114 118.600 -0.086 0.000 2.407 25 c HA 0.400 4.970 4.570 0.001 0.000 0.328 25 c C -1.103 173.159 174.090 0.286 0.000 1.137 25 c CA -0.738 55.632 56.329 0.068 0.000 1.390 25 c CB -1.255 41.294 42.510 0.064 0.000 1.989 25 c HN 0.674 nan 8.230 nan 0.000 0.432 26 Y N 6.565 126.994 120.300 0.214 0.000 2.335 26 Y HA 0.606 5.157 4.550 0.001 0.000 0.339 26 Y C -0.171 175.893 175.900 0.273 0.000 0.987 26 Y CA -0.657 57.619 58.100 0.294 0.000 1.140 26 Y CB 1.338 40.022 38.460 0.373 0.000 1.173 26 Y HN 0.654 nan 8.280 nan 0.000 0.486 27 V N 3.711 123.635 119.914 0.018 0.000 2.448 27 V HA 0.937 5.057 4.120 0.001 0.000 0.295 27 V C -0.557 175.522 176.094 -0.024 0.000 1.025 27 V CA -0.264 62.038 62.300 0.004 0.000 0.859 27 V CB 0.826 32.682 31.823 0.054 0.000 0.988 27 V HN 0.850 nan 8.190 nan 0.000 0.431 28 S N 1.933 117.620 115.700 -0.021 0.000 2.638 28 S HA 0.873 5.344 4.470 0.001 0.000 0.274 28 S C 0.626 175.302 174.600 0.128 0.000 1.157 28 S CA -0.075 58.127 58.200 0.003 0.000 0.826 28 S CB 1.260 64.278 63.200 -0.302 0.000 1.139 28 S HN 2.647 nan 8.310 nan 0.000 0.474 29 G N 0.331 109.160 108.800 0.048 0.000 2.160 29 G HA2 -0.175 3.786 3.960 0.001 0.000 0.251 29 G HA3 -0.175 3.786 3.960 0.001 0.000 0.251 29 G C -0.276 174.698 174.900 0.124 0.000 1.008 29 G CA 0.599 45.737 45.100 0.064 0.000 0.724 29 G HN 1.662 nan 8.290 nan 0.000 0.514 30 F N -0.932 119.074 119.950 0.094 0.000 2.523 30 F HA 0.923 5.451 4.527 0.001 0.000 0.329 30 F C -0.057 175.925 175.800 0.305 0.000 1.061 30 F CA -1.949 56.089 58.000 0.063 0.000 0.967 30 F CB 1.640 40.481 39.000 -0.265 0.000 1.218 30 F HN 0.201 nan 8.300 nan 0.000 0.480 31 H N 1.472 120.824 119.070 0.471 0.000 3.129 31 H HA 0.312 4.868 4.556 0.001 0.000 0.342 31 H C -3.091 172.540 175.328 0.506 0.000 1.092 31 H CA -1.424 54.916 56.048 0.487 0.000 1.310 31 H CB 3.048 32.962 29.762 0.253 0.000 1.932 31 H HN 0.528 nan 8.280 nan 0.000 0.507 32 P HA 0.039 nan 4.420 nan 0.000 0.286 32 P C 0.665 178.101 177.300 0.226 0.000 1.293 32 P CA -0.083 63.150 63.100 0.221 0.000 0.770 32 P CB 0.913 32.698 31.700 0.141 0.000 1.206 33 S N -2.216 113.342 115.700 -0.237 0.000 2.453 33 S HA -0.047 4.424 4.470 0.001 0.000 0.231 33 S C 0.581 175.166 174.600 -0.024 0.000 1.005 33 S CA 0.414 58.358 58.200 -0.426 0.000 0.949 33 S CB -0.838 61.735 63.200 -1.045 0.000 0.774 33 S HN 0.384 nan 8.310 nan 0.000 0.510 34 D N 1.607 121.991 120.400 -0.026 0.000 2.425 34 D HA 0.431 5.072 4.640 0.001 0.000 0.247 34 D C -0.430 175.871 176.300 0.002 0.000 1.147 34 D CA 0.445 54.421 54.000 -0.039 0.000 0.879 34 D CB 1.108 41.864 40.800 -0.074 0.000 1.179 34 D HN 0.356 nan 8.370 nan 0.000 0.456 35 I N 0.684 121.216 120.570 -0.064 0.000 2.842 35 I HA 0.131 4.302 4.170 0.001 0.000 0.297 35 I C -1.392 174.634 176.117 -0.152 0.000 1.380 35 I CA -0.620 60.601 61.300 -0.132 0.000 1.018 35 I CB 2.253 39.985 38.000 -0.447 0.000 1.311 35 I HN 0.135 nan 8.210 nan 0.000 0.439 36 E N 5.631 125.730 120.200 -0.168 0.000 2.145 36 E HA 0.556 4.906 4.350 0.001 0.000 0.270 36 E C -1.497 174.934 176.600 -0.282 0.000 0.906 36 E CA -0.665 55.622 56.400 -0.188 0.000 0.761 36 E CB 2.506 32.129 29.700 -0.128 0.000 1.116 36 E HN 0.279 nan 8.360 nan 0.000 0.408 37 V N 3.593 123.234 119.914 -0.456 0.000 2.540 37 V HA 0.367 4.488 4.120 0.001 0.000 0.302 37 V C -0.588 175.213 176.094 -0.490 0.000 1.035 37 V CA -0.858 61.078 62.300 -0.607 0.000 0.873 37 V CB 1.939 33.044 31.823 -1.197 0.000 0.992 37 V HN 0.643 nan 8.190 nan 0.000 0.428 38 D N 3.462 123.688 120.400 -0.290 0.000 2.619 38 D HA 0.534 5.175 4.640 0.001 0.000 0.241 38 D C -1.094 175.137 176.300 -0.115 0.000 1.087 38 D CA -0.448 53.448 54.000 -0.172 0.000 0.851 38 D CB 2.744 43.480 40.800 -0.107 0.000 1.474 38 D HN 0.163 nan 8.370 nan 0.000 0.478 39 L N 1.896 123.078 121.223 -0.068 0.000 2.289 39 L HA 0.484 4.825 4.340 0.001 0.000 0.285 39 L C -0.314 176.561 176.870 0.009 0.000 1.049 39 L CA -0.435 54.389 54.840 -0.028 0.000 0.804 39 L CB 0.999 43.041 42.059 -0.028 0.000 1.195 39 L HN 0.239 nan 8.230 nan 0.000 0.428 40 L N 3.619 124.865 121.223 0.038 0.000 2.346 40 L HA 0.579 4.920 4.340 0.001 0.000 0.274 40 L C -0.104 176.783 176.870 0.028 0.000 1.007 40 L CA -0.760 54.096 54.840 0.027 0.000 0.818 40 L CB 1.928 43.991 42.059 0.007 0.000 1.284 40 L HN 0.509 nan 8.230 nan 0.000 0.424 41 K N 3.420 123.779 120.400 -0.069 0.000 2.572 41 K HA 0.277 4.598 4.320 0.001 0.000 0.244 41 K C -0.561 175.907 176.600 -0.220 0.000 0.965 41 K CA -0.390 55.712 56.287 -0.309 0.000 0.943 41 K CB 0.450 32.822 32.500 -0.213 0.000 1.154 41 K HN 0.692 nan 8.250 nan 0.000 0.447 42 N N 3.022 121.592 118.700 -0.216 0.000 2.754 42 N HA -0.189 4.551 4.740 0.001 0.000 0.248 42 N C 0.506 175.977 175.510 -0.066 0.000 1.093 42 N CA 1.397 54.377 53.050 -0.118 0.000 0.699 42 N CB -1.316 37.105 38.487 -0.110 0.000 1.016 42 N HN 1.084 nan 8.380 nan 0.000 0.552 43 G N -1.077 107.692 108.800 -0.051 0.000 2.199 43 G HA2 -0.322 3.638 3.960 0.001 0.000 0.254 43 G HA3 -0.322 3.638 3.960 0.001 0.000 0.254 43 G C -0.143 174.741 174.900 -0.027 0.000 0.982 43 G CA 0.730 45.812 45.100 -0.029 0.000 0.632 43 G HN 0.537 nan 8.290 nan 0.000 0.529 44 E N -0.107 120.073 120.200 -0.033 0.000 2.191 44 E HA 0.562 4.913 4.350 0.001 0.000 0.274 44 E C 0.385 176.975 176.600 -0.017 0.000 0.948 44 E CA -0.971 55.414 56.400 -0.023 0.000 0.802 44 E CB 1.205 30.892 29.700 -0.022 0.000 1.137 44 E HN 0.349 nan 8.360 nan 0.000 0.397 45 R N 2.964 123.456 120.500 -0.013 0.000 2.484 45 R HA 0.069 4.410 4.340 0.001 0.000 0.293 45 R C -0.510 175.791 176.300 0.002 0.000 1.023 45 R CA 0.048 56.142 56.100 -0.010 0.000 1.037 45 R CB 0.159 30.450 30.300 -0.015 0.000 0.951 45 R HN 0.498 nan 8.270 nan 0.000 0.418 46 I N 5.126 125.703 120.570 0.011 0.000 2.441 46 I HA -0.025 4.146 4.170 0.001 0.000 0.287 46 I C 1.337 177.463 176.117 0.015 0.000 1.049 46 I CA -0.155 61.161 61.300 0.025 0.000 1.381 46 I CB 1.506 39.534 38.000 0.046 0.000 1.409 46 I HN 0.772 nan 8.210 nan 0.000 0.523 47 E N 5.157 125.366 120.200 0.015 0.000 2.028 47 E HA -0.099 4.251 4.350 0.001 0.000 0.191 47 E C 0.334 176.939 176.600 0.009 0.000 0.988 47 E CA 1.150 57.557 56.400 0.011 0.000 0.799 47 E CB 0.028 29.734 29.700 0.010 0.000 0.755 47 E HN 0.493 nan 8.360 nan 0.000 0.447 48 K N 1.854 122.257 120.400 0.006 0.000 2.231 48 K HA 0.300 4.621 4.320 0.001 0.000 0.255 48 K C -0.978 175.604 176.600 -0.030 0.000 1.108 48 K CA -0.176 56.106 56.287 -0.008 0.000 0.997 48 K CB 1.097 33.594 32.500 -0.005 0.000 1.549 48 K HN -0.132 nan 8.250 nan 0.000 0.419 49 V N 2.797 122.693 119.914 -0.031 0.000 2.555 49 V HA 0.306 4.427 4.120 0.001 0.000 0.302 49 V C -0.013 176.009 176.094 -0.120 0.000 1.038 49 V CA -0.845 61.420 62.300 -0.057 0.000 0.887 49 V CB 1.969 33.821 31.823 0.049 0.000 0.991 49 V HN 0.576 nan 8.190 nan 0.000 0.434 50 E N 2.475 122.440 120.200 -0.391 0.000 2.281 50 E HA 0.681 5.032 4.350 0.001 0.000 0.262 50 E C -1.433 174.861 176.600 -0.511 0.000 0.933 50 E CA -0.704 55.378 56.400 -0.529 0.000 0.809 50 E CB 2.864 32.070 29.700 -0.824 0.000 1.242 50 E HN 1.007 nan 8.360 nan 0.000 0.418 51 H N -2.730 116.129 119.070 -0.352 0.000 3.016 51 H HA 0.421 4.978 4.556 0.001 0.000 0.362 51 H C -0.602 174.685 175.328 -0.068 0.000 1.233 51 H CA -0.927 54.918 56.048 -0.339 0.000 1.124 51 H CB 0.791 29.954 29.762 -0.998 0.000 1.850 51 H HN 0.417 nan 8.280 nan 0.000 0.549 52 S N 0.626 116.409 115.700 0.138 0.000 2.617 52 S HA 0.148 4.619 4.470 0.001 0.000 0.259 52 S C -0.312 174.363 174.600 0.124 0.000 1.301 52 S CA -0.731 57.538 58.200 0.114 0.000 0.984 52 S CB 0.447 63.736 63.200 0.149 0.000 0.954 52 S HN 0.672 nan 8.310 nan 0.000 0.572 53 D N 0.548 120.991 120.400 0.071 0.000 2.302 53 D HA 0.262 4.902 4.640 0.001 0.000 0.248 53 D C -0.017 176.315 176.300 0.055 0.000 1.094 53 D CA -0.470 53.570 54.000 0.067 0.000 0.897 53 D CB 0.607 41.426 40.800 0.031 0.000 1.200 53 D HN 0.440 nan 8.370 nan 0.000 0.429 54 L N 1.770 123.032 121.223 0.065 0.000 2.559 54 L HA 0.115 4.455 4.340 0.001 0.000 0.274 54 L C 0.223 177.108 176.870 0.025 0.000 1.205 54 L CA 1.058 55.929 54.840 0.051 0.000 0.907 54 L CB 0.195 42.289 42.059 0.059 0.000 1.153 54 L HN 0.293 nan 8.230 nan 0.000 0.490 55 S N 3.661 119.285 115.700 -0.126 0.000 2.720 55 S HA 0.870 5.340 4.470 0.001 0.000 0.287 55 S C -1.234 173.180 174.600 -0.310 0.000 1.168 55 S CA -0.494 57.546 58.200 -0.265 0.000 0.832 55 S CB 0.949 63.885 63.200 -0.440 0.000 1.166 55 S HN 0.515 nan 8.310 nan 0.000 0.493 56 F N -0.481 119.285 119.950 -0.307 0.000 2.631 56 F HA 0.816 5.343 4.527 0.001 0.000 0.308 56 F C -0.191 175.625 175.800 0.026 0.000 1.097 56 F CA -0.899 56.957 58.000 -0.239 0.000 0.952 56 F CB 0.848 39.591 39.000 -0.428 0.000 1.307 56 F HN 0.390 nan 8.300 nan 0.000 0.450 57 S N 0.536 116.396 115.700 0.266 0.000 2.661 57 S HA 0.209 4.680 4.470 0.001 0.000 0.265 57 S C 1.056 175.637 174.600 -0.032 0.000 1.225 57 S CA -0.432 57.839 58.200 0.118 0.000 0.986 57 S CB 0.904 64.153 63.200 0.082 0.000 1.008 57 S HN 0.831 nan 8.310 nan 0.000 0.565 58 K N 0.611 120.925 120.400 -0.144 0.000 2.362 58 K HA -0.084 4.237 4.320 0.001 0.000 0.200 58 K C 0.310 176.609 176.600 -0.502 0.000 1.046 58 K CA 1.418 57.513 56.287 -0.320 0.000 0.952 58 K CB -0.361 31.999 32.500 -0.233 0.000 0.753 58 K HN 0.567 nan 8.250 nan 0.000 0.466 59 D N -0.630 119.592 120.400 -0.297 0.000 2.325 59 D HA -0.091 4.550 4.640 0.001 0.000 0.225 59 D C -0.232 176.005 176.300 -0.105 0.000 1.096 59 D CA -0.293 53.566 54.000 -0.234 0.000 0.844 59 D CB -0.542 40.218 40.800 -0.066 0.000 0.925 59 D HN 0.541 nan 8.370 nan 0.000 0.513 60 W N 0.109 121.402 121.300 -0.013 0.000 1.628 60 W HA -0.288 4.372 4.660 0.000 0.000 0.245 60 W C 0.282 176.634 176.519 -0.279 0.000 0.995 60 W CA 0.442 57.683 57.345 -0.172 0.000 0.424 60 W CB -2.398 26.918 29.460 -0.240 0.000 2.004 60 W HN 0.172 nan 8.180 nan 0.000 1.271 61 S N 0.881 116.592 115.700 0.018 0.000 2.565 61 S HA 0.604 5.074 4.470 0.001 0.000 0.276 61 S C -0.165 174.261 174.600 -0.290 0.000 1.326 61 S CA -0.712 57.428 58.200 -0.101 0.000 1.045 61 S CB 0.834 64.041 63.200 0.011 0.000 0.918 61 S HN 0.067 nan 8.310 nan 0.000 0.505 62 F N 1.411 121.130 119.950 -0.384 0.000 2.378 62 F HA 0.560 5.088 4.527 0.001 0.000 0.319 62 F C 0.278 175.708 175.800 -0.617 0.000 1.155 62 F CA -0.543 57.098 58.000 -0.598 0.000 1.157 62 F CB 0.550 38.970 39.000 -0.965 0.000 1.252 62 F HN 0.774 nan 8.300 nan 0.000 0.550 63 Y N -0.819 119.436 120.300 -0.074 0.000 2.552 63 Y HA 0.799 5.350 4.550 0.001 0.000 0.337 63 Y C -2.090 173.954 175.900 0.240 0.000 1.094 63 Y CA -1.822 56.306 58.100 0.047 0.000 1.028 63 Y CB 0.976 39.433 38.460 -0.005 0.000 1.321 63 Y HN 0.508 nan 8.280 nan 0.000 0.456 64 L N 3.475 124.983 121.223 0.475 0.000 2.466 64 L HA 0.579 4.920 4.340 0.001 0.000 0.258 64 L C -1.737 175.427 176.870 0.489 0.000 0.973 64 L CA -1.139 53.944 54.840 0.404 0.000 0.826 64 L CB 2.691 44.958 42.059 0.347 0.000 1.372 64 L HN 0.769 nan 8.230 nan 0.000 0.409 65 L N 1.847 123.309 121.223 0.398 0.000 2.333 65 L HA 0.555 4.896 4.340 0.001 0.000 0.280 65 L C -1.584 175.459 176.870 0.289 0.000 1.004 65 L CA 0.037 55.128 54.840 0.419 0.000 0.820 65 L CB 1.186 43.428 42.059 0.305 0.000 1.247 65 L HN 0.289 nan 8.230 nan 0.000 0.416 66 Y N 5.379 125.863 120.300 0.306 0.000 2.364 66 Y HA 0.641 5.192 4.550 0.001 0.000 0.340 66 Y C -0.757 175.279 175.900 0.227 0.000 0.975 66 Y CA -0.220 58.014 58.100 0.224 0.000 1.089 66 Y CB 1.629 40.142 38.460 0.088 0.000 1.192 66 Y HN 0.598 nan 8.280 nan 0.000 0.454 67 Y N -0.545 119.824 120.300 0.115 0.000 2.597 67 Y HA 0.820 5.371 4.550 0.001 0.000 0.340 67 Y C -0.978 174.961 175.900 0.065 0.000 1.097 67 Y CA -1.482 56.635 58.100 0.028 0.000 1.037 67 Y CB 1.766 40.221 38.460 -0.009 0.000 1.305 67 Y HN 0.493 nan 8.280 nan 0.000 0.463 68 T N 0.617 115.234 114.554 0.106 0.000 2.889 68 T HA 0.270 4.620 4.350 0.001 0.000 0.315 68 T C -1.669 173.085 174.700 0.090 0.000 1.291 68 T CA -0.681 61.448 62.100 0.048 0.000 1.028 68 T CB 1.699 70.542 68.868 -0.041 0.000 1.235 68 T HN 0.891 nan 8.240 nan 0.000 0.491 69 E N 2.208 122.422 120.200 0.023 0.000 2.373 69 E HA 0.515 4.865 4.350 0.001 0.000 0.267 69 E C -0.922 175.638 176.600 -0.067 0.000 1.032 69 E CA -0.362 55.864 56.400 -0.289 0.000 0.889 69 E CB 0.412 29.926 29.700 -0.309 0.000 0.984 69 E HN 0.438 nan 8.360 nan 0.000 0.425 70 F N 0.155 119.861 119.950 -0.407 0.000 2.713 70 F HA 0.471 4.998 4.527 0.001 0.000 0.311 70 F C -1.578 174.061 175.800 -0.268 0.000 1.141 70 F CA -1.260 56.554 58.000 -0.310 0.000 0.939 70 F CB 1.339 40.065 39.000 -0.457 0.000 1.325 70 F HN 0.113 nan 8.300 nan 0.000 0.453 71 T N 4.285 118.534 114.554 -0.510 0.000 2.934 71 T HA 0.449 4.799 4.350 0.001 0.000 0.328 71 T C -2.819 171.576 174.700 -0.509 0.000 1.068 71 T CA -1.024 60.770 62.100 -0.510 0.000 1.018 71 T CB 1.249 69.994 68.868 -0.204 0.000 1.009 71 T HN 0.497 nan 8.240 nan 0.000 0.471 72 P HA 0.323 nan 4.420 nan 0.000 0.272 72 P C -0.289 177.010 177.300 -0.002 0.000 1.230 72 P CA -0.108 62.843 63.100 -0.249 0.000 0.788 72 P CB 0.801 32.418 31.700 -0.137 0.000 0.949 73 T N -3.324 111.318 114.554 0.148 0.000 2.762 73 T HA 0.226 4.576 4.350 0.001 0.000 0.301 73 T C 0.615 175.400 174.700 0.140 0.000 1.299 73 T CA -0.636 61.528 62.100 0.107 0.000 1.005 73 T CB 1.673 70.592 68.868 0.085 0.000 1.377 73 T HN 0.407 nan 8.240 nan 0.000 0.504 74 E N -0.065 120.189 120.200 0.090 0.000 2.371 74 E HA 0.001 4.352 4.350 0.001 0.000 0.194 74 E C 1.607 178.251 176.600 0.074 0.000 1.012 74 E CA 0.662 57.110 56.400 0.079 0.000 0.860 74 E CB 0.068 29.796 29.700 0.047 0.000 0.811 74 E HN 0.678 nan 8.360 nan 0.000 0.502 75 K N 0.165 120.606 120.400 0.068 0.000 2.044 75 K HA 0.025 4.346 4.320 0.001 0.000 0.204 75 K C 0.578 177.210 176.600 0.053 0.000 1.045 75 K CA 0.569 56.886 56.287 0.049 0.000 0.951 75 K CB -0.163 32.357 32.500 0.032 0.000 0.738 75 K HN -0.135 nan 8.250 nan 0.000 0.443 76 D N 2.050 122.493 120.400 0.071 0.000 2.472 76 D HA -0.008 4.632 4.640 0.001 0.000 0.237 76 D C -0.676 175.665 176.300 0.068 0.000 1.141 76 D CA 0.571 54.585 54.000 0.023 0.000 0.875 76 D CB 0.950 41.776 40.800 0.042 0.000 1.192 76 D HN 0.313 nan 8.370 nan 0.000 0.450 77 E N 0.988 121.139 120.200 -0.081 0.000 2.222 77 E HA 0.360 4.711 4.350 0.001 0.000 0.267 77 E C -1.427 175.103 176.600 -0.117 0.000 0.884 77 E CA -0.661 55.763 56.400 0.040 0.000 0.764 77 E CB 1.018 30.736 29.700 0.030 0.000 1.169 77 E HN 0.291 nan 8.360 nan 0.000 0.413 78 Y N 1.100 121.562 120.300 0.270 0.000 2.536 78 Y HA 0.785 5.336 4.550 0.001 0.000 0.347 78 Y C -0.008 175.996 175.900 0.174 0.000 1.000 78 Y CA -0.585 57.628 58.100 0.188 0.000 1.051 78 Y CB 2.475 41.015 38.460 0.133 0.000 1.259 78 Y HN 0.620 nan 8.280 nan 0.000 0.468 79 A N 0.495 123.458 122.820 0.238 0.000 2.610 79 A HA 0.664 4.985 4.320 0.001 0.000 0.291 79 A C -1.936 175.696 177.584 0.080 0.000 1.086 79 A CA -0.745 51.385 52.037 0.155 0.000 0.677 79 A CB 1.117 20.181 19.000 0.106 0.000 1.278 79 A HN 0.834 nan 8.150 nan 0.000 0.414 80 c N 0.821 119.455 118.600 0.056 0.000 2.345 80 c HA 0.834 5.404 4.570 0.001 0.000 0.323 80 c C -0.015 174.065 174.090 -0.017 0.000 1.276 80 c CA -0.454 55.876 56.329 0.002 0.000 1.543 80 c CB 0.378 42.892 42.510 0.006 0.000 2.211 80 c HN 0.882 nan 8.230 nan 0.000 0.493 81 R N 4.816 125.282 120.500 -0.056 0.000 2.343 81 R HA 0.757 5.098 4.340 0.001 0.000 0.320 81 R C -1.589 174.645 176.300 -0.111 0.000 0.956 81 R CA -0.310 55.752 56.100 -0.063 0.000 0.836 81 R CB 1.284 31.552 30.300 -0.054 0.000 1.151 81 R HN 0.667 nan 8.270 nan 0.000 0.450 82 V N 4.504 124.359 119.914 -0.097 0.000 2.604 82 V HA 0.430 4.551 4.120 0.001 0.000 0.305 82 V C -0.403 175.634 176.094 -0.095 0.000 1.043 82 V CA -0.900 61.320 62.300 -0.132 0.000 0.888 82 V CB 1.841 33.583 31.823 -0.134 0.000 0.995 82 V HN 0.824 nan 8.190 nan 0.000 0.429 83 N N 2.257 120.895 118.700 -0.103 0.000 2.295 83 N HA 0.463 5.204 4.740 0.001 0.000 0.293 83 N C -1.729 173.771 175.510 -0.017 0.000 1.040 83 N CA -0.453 52.565 53.050 -0.054 0.000 0.840 83 N CB 1.861 40.311 38.487 -0.061 0.000 1.468 83 N HN 0.935 nan 8.380 nan 0.000 0.478 84 H N 2.333 121.335 119.070 -0.114 0.000 3.012 84 H HA 0.102 4.658 4.556 0.001 0.000 0.367 84 H C 0.243 175.541 175.328 -0.051 0.000 1.211 84 H CA -0.518 55.464 56.048 -0.110 0.000 1.139 84 H CB 2.371 32.056 29.762 -0.127 0.000 1.838 84 H HN 0.334 nan 8.280 nan 0.000 0.550 85 V N 3.221 122.870 119.914 -0.442 0.000 2.660 85 V HA -0.215 3.905 4.120 0.001 0.000 0.257 85 V C 1.919 177.955 176.094 -0.097 0.000 1.088 85 V CA 2.906 65.053 62.300 -0.255 0.000 1.106 85 V CB -0.627 31.021 31.823 -0.291 0.000 0.686 85 V HN 0.893 nan 8.190 nan 0.000 0.481 86 T N -2.506 112.061 114.554 0.022 0.000 3.129 86 T HA 0.228 4.579 4.350 0.001 0.000 0.251 86 T C 0.476 175.233 174.700 0.095 0.000 1.117 86 T CA 0.030 62.204 62.100 0.123 0.000 1.034 86 T CB -0.287 68.736 68.868 0.259 0.000 0.968 86 T HN 0.356 nan 8.240 nan 0.000 0.526 87 L N 2.504 123.773 121.223 0.076 0.000 2.287 87 L HA 0.393 4.733 4.340 0.001 0.000 0.287 87 L C 1.528 178.409 176.870 0.019 0.000 1.022 87 L CA -0.743 54.126 54.840 0.048 0.000 0.814 87 L CB 1.714 43.801 42.059 0.047 0.000 1.217 87 L HN 0.181 nan 8.230 nan 0.000 0.420 88 S N 1.602 117.312 115.700 0.017 0.000 2.419 88 S HA -0.094 4.376 4.470 0.001 0.000 0.233 88 S C 0.473 175.074 174.600 0.001 0.000 1.016 88 S CA 0.379 58.583 58.200 0.007 0.000 0.974 88 S CB -0.214 62.991 63.200 0.009 0.000 0.786 88 S HN 0.745 nan 8.310 nan 0.000 0.492 89 Q N -0.353 119.448 119.800 0.003 0.000 2.386 89 Q HA 0.499 4.839 4.340 0.001 0.000 0.274 89 Q C -3.597 172.401 176.000 -0.004 0.000 1.011 89 Q CA -2.343 53.458 55.803 -0.003 0.000 0.867 89 Q CB 0.549 29.286 28.738 -0.001 0.000 1.409 89 Q HN -0.073 nan 8.270 nan 0.000 0.395 90 P HA -0.052 nan 4.420 nan 0.000 0.261 90 P C -1.026 176.266 177.300 -0.012 0.000 1.173 90 P CA 0.390 63.479 63.100 -0.019 0.000 0.760 90 P CB 0.401 32.085 31.700 -0.027 0.000 0.783 91 K N 3.706 124.098 120.400 -0.014 0.000 2.183 91 K HA 0.463 4.783 4.320 0.001 0.000 0.274 91 K C -0.631 175.966 176.600 -0.005 0.000 1.009 91 K CA -0.434 55.851 56.287 -0.004 0.000 0.888 91 K CB 0.382 32.883 32.500 0.002 0.000 1.078 91 K HN 0.376 nan 8.250 nan 0.000 0.459 92 I N 4.164 124.738 120.570 0.007 0.000 2.433 92 I HA 0.306 4.476 4.170 0.001 0.000 0.292 92 I C -0.903 175.235 176.117 0.034 0.000 1.001 92 I CA -1.222 60.087 61.300 0.015 0.000 1.119 92 I CB 2.062 40.070 38.000 0.014 0.000 1.289 92 I HN 0.246 nan 8.210 nan 0.000 0.438 93 V N 6.323 126.267 119.914 0.051 0.000 2.443 93 V HA 0.317 4.437 4.120 0.001 0.000 0.293 93 V C -0.060 176.101 176.094 0.110 0.000 1.021 93 V CA -0.932 61.415 62.300 0.078 0.000 0.848 93 V CB 1.693 33.569 31.823 0.090 0.000 0.998 93 V HN 0.652 nan 8.190 nan 0.000 0.424 94 K N 2.950 123.419 120.400 0.115 0.000 2.154 94 K HA 0.248 4.568 4.320 0.001 0.000 0.264 94 K C -0.631 176.108 176.600 0.232 0.000 1.008 94 K CA -0.497 55.886 56.287 0.159 0.000 0.937 94 K CB 1.312 33.880 32.500 0.113 0.000 1.002 94 K HN 0.651 nan 8.250 nan 0.000 0.469 95 W N 3.471 124.835 121.300 0.105 0.000 2.345 95 W HA 0.089 4.749 4.660 0.001 0.000 0.308 95 W C -0.687 175.906 176.519 0.123 0.000 1.273 95 W CA -0.199 57.215 57.345 0.115 0.000 1.243 95 W CB 0.466 30.002 29.460 0.127 0.000 1.260 95 W HN 0.435 nan 8.180 nan 0.000 0.509 96 D N 5.504 125.658 120.400 -0.410 0.000 2.425 96 D HA 0.167 4.808 4.640 0.001 0.000 0.240 96 D C 1.344 177.205 176.300 -0.732 0.000 1.080 96 D CA -0.606 53.095 54.000 -0.498 0.000 0.836 96 D CB 1.266 41.958 40.800 -0.179 0.000 1.125 96 D HN 0.653 nan 8.370 nan 0.000 0.525 97 R N 2.152 122.089 120.500 -0.937 0.000 2.341 97 R HA -0.036 4.305 4.340 0.001 0.000 0.213 97 R C -0.315 175.904 176.300 -0.135 0.000 1.082 97 R CA 0.777 56.546 56.100 -0.552 0.000 1.017 97 R CB 0.081 30.104 30.300 -0.462 0.000 0.860 97 R HN 0.185 nan 8.270 nan 0.000 0.473 98 D N 0.268 120.588 120.400 -0.133 0.000 2.342 98 D HA 0.235 4.876 4.640 0.001 0.000 0.221 98 D C 0.282 176.581 176.300 -0.002 0.000 1.101 98 D CA 0.406 54.381 54.000 -0.041 0.000 0.837 98 D CB 0.372 41.143 40.800 -0.050 0.000 0.938 98 D HN 0.289 nan 8.370 nan 0.000 0.508 99 M N 0.000 119.616 119.600 0.026 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.338 55.300 0.063 0.000 0.988 99 M CB 0.000 32.631 32.600 0.051 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411