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 2x69_1_E DATA FIRST_RESID 4 DATA SEQUENCE AADTPTAccF SYTSRQIPQN FIADYFETSS QcSKPGVIFL TKRSRQVcAD DATA SEQUENCE PSEEWVQKYV SDLELS 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.573 177.584 -0.018 0.000 1.274 4 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 4 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 5 A N 1.107 123.917 122.820 -0.016 0.000 2.515 5 A HA 0.792 5.112 4.320 0.001 0.000 0.296 5 A C -1.003 176.573 177.584 -0.013 0.000 1.094 5 A CA -0.526 51.501 52.037 -0.017 0.000 0.718 5 A CB 1.155 20.146 19.000 -0.016 0.000 1.307 5 A HN 0.633 nan 8.150 nan 0.000 0.408 6 D N 2.218 122.611 120.400 -0.012 0.000 2.713 6 D HA 0.161 4.801 4.640 0.001 0.000 0.229 6 D C -0.167 176.124 176.300 -0.015 0.000 1.136 6 D CA 0.617 54.610 54.000 -0.012 0.000 1.010 6 D CB 0.147 40.941 40.800 -0.009 0.000 1.084 6 D HN 0.407 nan 8.370 nan 0.000 0.495 7 T N 2.690 117.232 114.554 -0.020 0.000 2.907 7 T HA 0.203 4.554 4.350 0.001 0.000 0.298 7 T C -1.678 173.007 174.700 -0.024 0.000 1.017 7 T CA -1.024 61.061 62.100 -0.025 0.000 1.118 7 T CB 1.066 69.914 68.868 -0.034 0.000 0.948 7 T HN 0.205 nan 8.240 nan 0.000 0.531 8 P HA 0.150 nan 4.420 nan 0.000 0.269 8 P C -0.367 176.914 177.300 -0.030 0.000 1.209 8 P CA -0.337 62.751 63.100 -0.019 0.000 0.776 8 P CB 0.307 31.998 31.700 -0.015 0.000 0.876 9 T N -1.147 113.392 114.554 -0.025 0.000 2.794 9 T HA 0.595 4.945 4.350 0.001 0.000 0.280 9 T C -0.013 174.663 174.700 -0.041 0.000 0.987 9 T CA -0.822 61.255 62.100 -0.039 0.000 0.993 9 T CB 0.707 69.555 68.868 -0.033 0.000 0.939 9 T HN 0.494 nan 8.240 nan 0.000 0.449 10 A N 3.300 126.082 122.820 -0.064 0.000 2.451 10 A HA 0.555 4.876 4.320 0.001 0.000 0.266 10 A C 0.479 178.014 177.584 -0.080 0.000 1.119 10 A CA -0.648 51.350 52.037 -0.065 0.000 0.786 10 A CB -0.811 18.135 19.000 -0.091 0.000 1.061 10 A HN 1.045 nan 8.150 nan 0.000 0.503 11 c N 0.960 119.504 118.600 -0.094 0.000 2.719 11 c HA 0.667 5.238 4.570 0.001 0.000 0.327 11 c C 0.122 174.040 174.090 -0.286 0.000 1.238 11 c CA -0.651 55.544 56.329 -0.223 0.000 1.727 11 c CB 1.315 43.615 42.510 -0.350 0.000 2.256 11 c HN 0.840 nan 8.230 nan 0.000 0.489 12 c N 1.391 119.735 118.600 -0.426 0.000 2.319 12 c HA 0.490 5.061 4.570 0.001 0.000 0.323 12 c C 0.496 174.210 174.090 -0.626 0.000 1.277 12 c CA -0.297 55.819 56.329 -0.355 0.000 1.517 12 c CB -0.750 41.666 42.510 -0.157 0.000 2.206 12 c HN 0.914 nan 8.230 nan 0.000 0.486 13 F N 1.660 121.507 119.950 -0.171 0.000 2.731 13 F HA 0.185 4.712 4.527 0.000 0.000 0.298 13 F C 1.439 177.064 175.800 -0.292 0.000 1.106 13 F CA 0.196 58.079 58.000 -0.195 0.000 1.329 13 F CB 0.191 39.126 39.000 -0.108 0.000 1.100 13 F HN 0.627 nan 8.300 nan 0.000 0.592 14 S N -1.598 113.959 115.700 -0.238 0.000 2.570 14 S HA 0.672 5.142 4.470 0.001 0.000 0.270 14 S C -1.534 172.865 174.600 -0.336 0.000 1.149 14 S CA -0.702 57.319 58.200 -0.298 0.000 0.837 14 S CB 1.578 64.745 63.200 -0.055 0.000 1.124 14 S HN -0.008 nan 8.310 nan 0.000 0.465 15 Y N 0.170 120.523 120.300 0.088 0.000 2.462 15 Y HA 0.643 5.193 4.550 0.000 0.000 0.346 15 Y C 1.013 176.991 175.900 0.130 0.000 0.976 15 Y CA -0.890 57.273 58.100 0.105 0.000 1.044 15 Y CB 1.523 40.039 38.460 0.094 0.000 1.230 15 Y HN 0.854 nan 8.280 nan 0.000 0.455 16 T N 0.297 115.048 114.554 0.328 0.000 2.906 16 T HA -0.003 4.347 4.350 0.001 0.000 0.329 16 T C 1.029 175.872 174.700 0.239 0.000 1.091 16 T CA 0.762 63.016 62.100 0.256 0.000 1.127 16 T CB 0.387 69.419 68.868 0.273 0.000 1.035 16 T HN 0.840 nan 8.240 nan 0.000 0.547 17 S N 2.503 118.292 115.700 0.149 0.000 2.506 17 S HA 0.185 4.656 4.470 0.001 0.000 0.230 17 S C 0.551 175.168 174.600 0.029 0.000 1.066 17 S CA 0.028 58.293 58.200 0.108 0.000 0.940 17 S CB 0.163 63.410 63.200 0.077 0.000 0.818 17 S HN 0.666 nan 8.310 nan 0.000 0.518 18 R N 2.827 123.316 120.500 -0.019 0.000 2.316 18 R HA 0.193 4.534 4.340 0.001 0.000 0.314 18 R C 0.093 176.210 176.300 -0.305 0.000 1.069 18 R CA -0.155 55.865 56.100 -0.132 0.000 0.959 18 R CB 0.196 30.445 30.300 -0.084 0.000 0.987 18 R HN 0.408 nan 8.270 nan 0.000 0.446 19 Q N 3.050 122.448 119.800 -0.669 0.000 2.283 19 Q HA -0.046 4.294 4.340 0.001 0.000 0.301 19 Q C -0.700 174.756 176.000 -0.906 0.000 1.063 19 Q CA 0.125 55.028 55.803 -1.500 0.000 0.952 19 Q CB 0.473 28.210 28.738 -1.668 0.000 1.166 19 Q HN 0.461 nan 8.270 nan 0.000 0.381 20 I N 7.590 127.642 120.570 -0.863 0.000 2.471 20 I HA 0.146 4.317 4.170 0.001 0.000 0.286 20 I C -1.916 174.073 176.117 -0.214 0.000 1.079 20 I CA -1.927 59.215 61.300 -0.263 0.000 1.398 20 I CB 0.650 38.661 38.000 0.018 0.000 1.403 20 I HN 0.638 nan 8.210 nan 0.000 0.530 21 P HA -0.149 nan 4.420 nan 0.000 0.257 21 P C 0.346 177.410 177.300 -0.392 0.000 1.153 21 P CA 0.423 63.222 63.100 -0.502 0.000 0.762 21 P CB 0.414 31.405 31.700 -1.181 0.000 0.743 22 Q N 4.945 124.604 119.800 -0.235 0.000 2.170 22 Q HA -0.210 4.130 4.340 0.001 0.000 0.203 22 Q C 1.508 177.328 176.000 -0.300 0.000 0.976 22 Q CA 1.601 57.185 55.803 -0.365 0.000 0.858 22 Q CB -0.224 28.078 28.738 -0.726 0.000 0.907 22 Q HN 0.439 nan 8.270 nan 0.000 0.433 23 N N -0.361 118.140 118.700 -0.333 0.000 2.571 23 N HA -0.130 4.611 4.740 0.001 0.000 0.189 23 N C 0.928 176.459 175.510 0.035 0.000 1.154 23 N CA 0.687 53.637 53.050 -0.167 0.000 0.907 23 N CB -0.313 38.096 38.487 -0.129 0.000 0.977 23 N HN 0.412 nan 8.380 nan 0.000 0.449 24 F N 0.756 120.705 119.950 -0.002 0.000 2.317 24 F HA 0.193 4.721 4.527 0.001 0.000 0.293 24 F C 0.936 176.769 175.800 0.054 0.000 1.085 24 F CA -0.823 57.194 58.000 0.028 0.000 1.390 24 F CB 0.062 39.085 39.000 0.038 0.000 1.077 24 F HN -0.140 nan 8.300 nan 0.000 0.517 25 I N 1.373 122.077 120.570 0.223 0.000 2.948 25 I HA -0.176 3.995 4.170 0.001 0.000 0.303 25 I C 1.006 177.223 176.117 0.167 0.000 1.224 25 I CA 0.206 61.626 61.300 0.199 0.000 1.442 25 I CB -0.280 37.804 38.000 0.141 0.000 1.328 25 I HN 0.138 nan 8.210 nan 0.000 0.578 26 A N 3.640 126.577 122.820 0.194 0.000 2.474 26 A HA 0.322 4.643 4.320 0.001 0.000 0.221 26 A C 0.294 177.958 177.584 0.134 0.000 1.298 26 A CA 0.173 52.297 52.037 0.144 0.000 1.008 26 A CB 0.437 19.521 19.000 0.141 0.000 1.217 26 A HN 0.721 nan 8.150 nan 0.000 0.553 27 D N -2.553 117.954 120.400 0.178 0.000 2.926 27 D HA 0.344 4.984 4.640 0.001 0.000 0.282 27 D C -1.658 174.724 176.300 0.137 0.000 1.201 27 D CA -0.097 53.954 54.000 0.084 0.000 0.735 27 D CB 0.860 41.640 40.800 -0.033 0.000 1.257 27 D HN 0.282 nan 8.370 nan 0.000 0.428 28 Y N -0.877 119.153 120.300 -0.449 0.000 2.689 28 Y HA 0.812 5.363 4.550 0.001 0.000 0.333 28 Y C -1.716 173.604 175.900 -0.966 0.000 1.190 28 Y CA -1.012 56.808 58.100 -0.467 0.000 1.063 28 Y CB 1.517 39.773 38.460 -0.340 0.000 1.294 28 Y HN 0.224 nan 8.280 nan 0.000 0.466 29 F N 0.390 119.907 119.950 -0.722 0.000 2.650 29 F HA 0.357 4.885 4.527 0.001 0.000 0.310 29 F C -0.606 174.895 175.800 -0.498 0.000 1.112 29 F CA -0.918 56.645 58.000 -0.728 0.000 0.986 29 F CB 2.269 41.065 39.000 -0.341 0.000 1.285 29 F HN 0.689 nan 8.300 nan 0.000 0.440 30 E N 0.909 120.968 120.200 -0.236 0.000 2.283 30 E HA 0.558 4.908 4.350 0.001 0.000 0.267 30 E C -0.477 176.089 176.600 -0.056 0.000 1.045 30 E CA -0.539 55.805 56.400 -0.094 0.000 0.884 30 E CB 1.343 31.014 29.700 -0.049 0.000 1.106 30 E HN 0.660 nan 8.360 nan 0.000 0.408 31 T N 0.713 115.237 114.554 -0.051 0.000 2.899 31 T HA 0.249 4.599 4.350 0.001 0.000 0.284 31 T C 0.439 175.107 174.700 -0.053 0.000 1.004 31 T CA -0.805 61.261 62.100 -0.057 0.000 1.043 31 T CB 1.478 70.305 68.868 -0.069 0.000 1.013 31 T HN 0.394 nan 8.240 nan 0.000 0.518 32 S N 0.771 116.437 115.700 -0.057 0.000 2.563 32 S HA 0.080 4.551 4.470 0.001 0.000 0.284 32 S C 1.605 176.180 174.600 -0.043 0.000 1.331 32 S CA -0.111 58.061 58.200 -0.045 0.000 1.047 32 S CB 0.022 63.196 63.200 -0.043 0.000 0.859 32 S HN 1.056 nan 8.310 nan 0.000 0.514 33 S N 3.129 118.810 115.700 -0.031 0.000 2.555 33 S HA -0.014 4.457 4.470 0.001 0.000 0.230 33 S C 1.301 175.887 174.600 -0.024 0.000 0.978 33 S CA 0.390 58.575 58.200 -0.026 0.000 0.934 33 S CB -0.305 62.885 63.200 -0.018 0.000 0.766 33 S HN 0.835 nan 8.310 nan 0.000 0.533 34 Q N 0.076 119.861 119.800 -0.025 0.000 2.432 34 Q HA 0.133 4.474 4.340 0.001 0.000 0.205 34 Q C 0.399 176.384 176.000 -0.024 0.000 0.945 34 Q CA 0.100 55.892 55.803 -0.018 0.000 0.924 34 Q CB -0.210 28.520 28.738 -0.014 0.000 1.016 34 Q HN 0.583 nan 8.270 nan 0.000 0.503 35 c N 1.184 119.754 118.600 -0.051 0.000 2.689 35 c HA 0.015 4.585 4.570 0.001 0.000 0.409 35 c C 2.263 176.311 174.090 -0.069 0.000 1.293 35 c CA 0.009 56.284 56.329 -0.090 0.000 2.136 35 c CB 0.839 43.247 42.510 -0.170 0.000 2.719 35 c HN 0.542 nan 8.230 nan 0.000 0.644 36 S N 1.160 116.822 115.700 -0.063 0.000 2.402 36 S HA -0.054 4.416 4.470 0.001 0.000 0.229 36 S C 0.457 175.040 174.600 -0.027 0.000 1.021 36 S CA 0.919 59.117 58.200 -0.002 0.000 0.974 36 S CB -0.130 63.127 63.200 0.096 0.000 0.800 36 S HN 0.811 nan 8.310 nan 0.000 0.484 37 K N 1.908 122.246 120.400 -0.104 0.000 2.166 37 K HA 0.587 4.908 4.320 0.001 0.000 0.245 37 K C -3.180 173.405 176.600 -0.025 0.000 0.967 37 K CA -2.478 53.786 56.287 -0.038 0.000 0.863 37 K CB 0.288 32.770 32.500 -0.029 0.000 1.107 37 K HN 0.059 nan 8.250 nan 0.000 0.436 38 P HA 0.348 nan 4.420 nan 0.000 0.274 38 P C -0.410 176.941 177.300 0.085 0.000 1.237 38 P CA -0.294 62.819 63.100 0.023 0.000 0.793 38 P CB 0.833 32.537 31.700 0.005 0.000 0.977 39 G N -1.030 107.789 108.800 0.032 0.000 2.523 39 G HA2 0.517 4.478 3.960 0.001 0.000 0.291 39 G HA3 0.517 4.478 3.960 0.001 0.000 0.291 39 G C -2.043 172.840 174.900 -0.028 0.000 1.450 39 G CA -0.467 44.674 45.100 0.069 0.000 0.790 39 G HN 0.396 nan 8.290 nan 0.000 0.496 40 V N 0.222 120.096 119.914 -0.066 0.000 2.735 40 V HA 0.631 4.752 4.120 0.001 0.000 0.310 40 V C -0.536 175.450 176.094 -0.180 0.000 1.061 40 V CA -0.656 61.538 62.300 -0.177 0.000 0.913 40 V CB 1.924 33.528 31.823 -0.366 0.000 1.005 40 V HN 0.653 nan 8.190 nan 0.000 0.428 41 I N 3.811 124.287 120.570 -0.156 0.000 2.382 41 I HA 0.443 4.613 4.170 0.001 0.000 0.286 41 I C -0.864 175.247 176.117 -0.010 0.000 1.002 41 I CA -0.147 61.142 61.300 -0.019 0.000 1.135 41 I CB 1.298 39.347 38.000 0.083 0.000 1.288 41 I HN 0.389 nan 8.210 nan 0.000 0.448 42 F N 6.238 126.332 119.950 0.239 0.000 2.389 42 F HA 0.401 4.928 4.527 0.001 0.000 0.337 42 F C 0.038 175.998 175.800 0.267 0.000 1.112 42 F CA -0.451 57.706 58.000 0.261 0.000 1.192 42 F CB 0.967 40.124 39.000 0.262 0.000 1.185 42 F HN 0.242 nan 8.300 nan 0.000 0.552 43 L N 2.873 124.379 121.223 0.472 0.000 2.322 43 L HA 0.574 4.915 4.340 0.001 0.000 0.281 43 L C 0.129 177.183 176.870 0.307 0.000 1.014 43 L CA -0.127 54.931 54.840 0.364 0.000 0.815 43 L CB 1.384 43.678 42.059 0.390 0.000 1.247 43 L HN 0.774 nan 8.230 nan 0.000 0.421 44 T N 0.450 115.148 114.554 0.240 0.000 2.923 44 T HA 0.396 4.746 4.350 0.001 0.000 0.281 44 T C 1.038 175.830 174.700 0.153 0.000 0.995 44 T CA -0.536 61.689 62.100 0.209 0.000 0.985 44 T CB 1.168 70.136 68.868 0.166 0.000 1.114 44 T HN 0.577 nan 8.240 nan 0.000 0.548 45 K N -0.219 120.261 120.400 0.133 0.000 2.103 45 K HA -0.002 4.318 4.320 0.001 0.000 0.207 45 K C 2.443 179.077 176.600 0.056 0.000 1.048 45 K CA 1.222 57.564 56.287 0.092 0.000 0.930 45 K CB -0.041 32.510 32.500 0.084 0.000 0.716 45 K HN 0.354 nan 8.250 nan 0.000 0.444 46 R N -0.344 120.172 120.500 0.028 0.000 2.236 46 R HA 0.105 4.445 4.340 0.001 0.000 0.208 46 R C 0.407 176.729 176.300 0.037 0.000 1.036 46 R CA 0.801 56.907 56.100 0.010 0.000 1.001 46 R CB 0.074 30.356 30.300 -0.030 0.000 0.896 46 R HN 0.163 nan 8.270 nan 0.000 0.464 47 S N -0.432 115.309 115.700 0.070 0.000 2.581 47 S HA -0.090 4.381 4.470 0.001 0.000 0.264 47 S C -0.006 174.647 174.600 0.089 0.000 1.362 47 S CA 0.074 58.326 58.200 0.086 0.000 1.150 47 S CB -0.768 62.470 63.200 0.064 0.000 1.424 47 S HN 0.241 nan 8.310 nan 0.000 0.682 48 R N 2.099 122.651 120.500 0.087 0.000 2.697 48 R HA 0.158 4.498 4.340 0.001 0.000 0.265 48 R C 0.546 176.934 176.300 0.147 0.000 1.009 48 R CA 0.710 56.871 56.100 0.101 0.000 1.099 48 R CB -0.058 30.302 30.300 0.100 0.000 0.965 48 R HN 0.618 nan 8.270 nan 0.000 0.428 49 Q N 1.156 121.039 119.800 0.138 0.000 2.333 49 Q HA 0.433 4.773 4.340 0.001 0.000 0.268 49 Q C -0.901 175.209 176.000 0.184 0.000 1.007 49 Q CA -0.707 55.197 55.803 0.169 0.000 0.810 49 Q CB 2.396 31.199 28.738 0.110 0.000 1.264 49 Q HN 0.207 nan 8.270 nan 0.000 0.452 50 V N 2.054 122.123 119.914 0.259 0.000 2.487 50 V HA 0.258 4.378 4.120 0.001 0.000 0.298 50 V C -0.090 176.174 176.094 0.284 0.000 1.028 50 V CA -0.858 61.603 62.300 0.269 0.000 0.860 50 V CB 1.786 33.806 31.823 0.329 0.000 0.991 50 V HN 0.919 nan 8.190 nan 0.000 0.427 51 c N 4.485 123.220 118.600 0.225 0.000 2.637 51 c HA 0.727 5.297 4.570 0.001 0.000 0.418 51 c C 0.805 175.102 174.090 0.344 0.000 1.319 51 c CA -0.013 56.452 56.329 0.227 0.000 1.949 51 c CB -0.273 42.329 42.510 0.152 0.000 2.639 51 c HN 1.040 nan 8.230 nan 0.000 0.594 52 A N 2.803 125.816 122.820 0.321 0.000 2.475 52 A HA 0.595 4.915 4.320 0.001 0.000 0.301 52 A C -0.984 176.526 177.584 -0.123 0.000 1.059 52 A CA -0.383 51.787 52.037 0.222 0.000 0.710 52 A CB 0.912 20.044 19.000 0.221 0.000 1.288 52 A HN 0.775 nan 8.150 nan 0.000 0.408 53 D N 1.723 121.830 120.400 -0.488 0.000 2.348 53 D HA 0.351 4.992 4.640 0.001 0.000 0.253 53 D C -1.750 174.240 176.300 -0.518 0.000 1.161 53 D CA -1.514 51.929 54.000 -0.929 0.000 0.876 53 D CB 1.496 41.806 40.800 -0.817 0.000 1.160 53 D HN 0.115 nan 8.370 nan 0.000 0.459 54 P HA 0.034 nan 4.420 nan 0.000 0.231 54 P C 1.320 178.480 177.300 -0.234 0.000 1.168 54 P CA 0.251 63.181 63.100 -0.283 0.000 0.779 54 P CB 0.375 31.960 31.700 -0.192 0.000 0.844 55 S N -0.372 115.192 115.700 -0.227 0.000 2.402 55 S HA -0.158 4.312 4.470 0.001 0.000 0.233 55 S C 0.898 175.407 174.600 -0.151 0.000 1.030 55 S CA 1.081 59.188 58.200 -0.156 0.000 1.003 55 S CB -0.760 62.363 63.200 -0.129 0.000 0.813 55 S HN 0.250 nan 8.310 nan 0.000 0.477 56 E N 1.198 121.265 120.200 -0.222 0.000 2.257 56 E HA 0.105 4.456 4.350 0.001 0.000 0.278 56 E C 0.917 177.375 176.600 -0.238 0.000 1.049 56 E CA -0.075 56.210 56.400 -0.191 0.000 0.876 56 E CB 0.586 30.145 29.700 -0.236 0.000 1.035 56 E HN 0.227 nan 8.360 nan 0.000 0.419 57 E N 4.883 125.044 120.200 -0.065 0.000 2.136 57 E HA -0.240 4.110 4.350 0.001 0.000 0.202 57 E C 1.271 177.861 176.600 -0.018 0.000 1.019 57 E CA 1.871 58.261 56.400 -0.017 0.000 0.819 57 E CB -0.071 29.665 29.700 0.059 0.000 0.739 57 E HN 0.821 nan 8.360 nan 0.000 0.458 58 W N 0.784 122.035 121.300 -0.082 0.000 2.467 58 W HA -0.077 4.583 4.660 0.001 0.000 0.275 58 W C 1.732 178.115 176.519 -0.226 0.000 1.239 58 W CA 1.246 58.497 57.345 -0.156 0.000 1.266 58 W CB -0.989 28.295 29.460 -0.295 0.000 1.112 58 W HN 0.054 nan 8.180 nan 0.000 0.576 59 V N 0.779 120.104 119.914 -0.981 0.000 2.323 59 V HA -0.229 3.892 4.120 0.001 0.000 0.244 59 V C 2.520 178.516 176.094 -0.164 0.000 1.041 59 V CA 2.108 64.018 62.300 -0.649 0.000 1.025 59 V CB -1.176 30.234 31.823 -0.688 0.000 0.656 59 V HN 0.174 nan 8.190 nan 0.000 0.451 60 Q N 0.253 119.942 119.800 -0.186 0.000 2.062 60 Q HA -0.257 4.083 4.340 0.001 0.000 0.209 60 Q C 2.490 178.483 176.000 -0.013 0.000 0.996 60 Q CA 2.625 58.374 55.803 -0.090 0.000 0.859 60 Q CB -0.378 28.312 28.738 -0.080 0.000 0.920 60 Q HN 0.567 nan 8.270 nan 0.000 0.415 61 K N 0.112 120.550 120.400 0.063 0.000 2.026 61 K HA -0.163 4.157 4.320 0.001 0.000 0.208 61 K C 1.933 178.628 176.600 0.159 0.000 1.048 61 K CA 1.663 58.025 56.287 0.125 0.000 0.929 61 K CB -0.443 32.178 32.500 0.201 0.000 0.713 61 K HN 0.405 nan 8.250 nan 0.000 0.439 62 Y N 0.347 120.639 120.300 -0.013 0.000 2.224 62 Y HA -0.218 4.332 4.550 0.001 0.000 0.289 62 Y C 2.411 178.286 175.900 -0.043 0.000 1.146 62 Y CA 0.679 58.779 58.100 0.000 0.000 1.182 62 Y CB -0.013 38.443 38.460 -0.007 0.000 0.983 62 Y HN -0.182 nan 8.280 nan 0.000 0.524 63 V N -0.857 119.083 119.914 0.044 0.000 2.223 63 V HA -0.342 3.778 4.120 0.001 0.000 0.244 63 V C 2.451 178.347 176.094 -0.331 0.000 1.045 63 V CA 1.995 64.064 62.300 -0.385 0.000 1.000 63 V CB -1.084 30.487 31.823 -0.420 0.000 0.635 63 V HN 0.423 nan 8.190 nan 0.000 0.445 64 S N 0.111 115.712 115.700 -0.166 0.000 2.380 64 S HA -0.362 4.109 4.470 0.001 0.000 0.229 64 S C 1.751 176.294 174.600 -0.096 0.000 1.050 64 S CA 2.577 60.712 58.200 -0.108 0.000 1.100 64 S CB -0.719 62.447 63.200 -0.056 0.000 0.984 64 S HN 0.682 nan 8.310 nan 0.000 0.434 65 D N 0.698 121.051 120.400 -0.078 0.000 2.158 65 D HA -0.069 4.572 4.640 0.001 0.000 0.197 65 D C 1.877 178.129 176.300 -0.080 0.000 0.995 65 D CA 1.063 55.016 54.000 -0.078 0.000 0.846 65 D CB -0.301 40.437 40.800 -0.103 0.000 0.941 65 D HN 0.410 nan 8.370 nan 0.000 0.456 66 L N 0.279 121.439 121.223 -0.105 0.000 2.131 66 L HA -0.083 4.257 4.340 0.001 0.000 0.206 66 L C 2.372 179.211 176.870 -0.051 0.000 1.087 66 L CA 0.739 55.532 54.840 -0.079 0.000 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