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 3pyv_1_U DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.284 176.300 -0.026 0.000 0.893 2 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 2 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 3 V N 0.576 120.476 119.914 -0.023 0.000 0.739 3 V HA -0.478 3.642 4.120 -0.000 0.000 0.060 3 V C 1.846 177.921 176.094 -0.031 0.000 2.496 3 V CA 2.651 64.940 62.300 -0.020 0.000 3.534 3 V CB -1.365 30.450 31.823 -0.013 0.000 1.205 3 V HN 0.905 nan 8.190 nan 0.000 1.061 4 K N 2.302 122.673 120.400 -0.048 0.000 2.574 4 K HA -0.056 4.264 4.320 -0.000 0.000 0.193 4 K C 0.816 177.296 176.600 -0.200 0.000 1.035 4 K CA 1.349 57.596 56.287 -0.066 0.000 0.982 4 K CB -0.410 32.056 32.500 -0.056 0.000 0.795 4 K HN 0.814 nan 8.250 nan 0.000 0.491 5 M N 0.809 120.298 119.600 -0.185 0.000 2.227 5 M HA 0.330 4.810 4.480 -0.000 0.000 0.316 5 M C -0.353 175.867 176.300 -0.134 0.000 1.144 5 M CA -0.312 54.821 55.300 -0.279 0.000 1.121 5 M CB 0.416 32.953 32.600 -0.104 0.000 1.440 5 M HN 0.233 nan 8.290 nan 0.000 0.473 6 H N -1.607 117.488 119.070 0.041 0.000 2.865 6 H HA 0.362 4.918 4.556 -0.000 0.000 0.265 6 H C 0.278 175.600 175.328 -0.010 0.000 1.477 6 H CA -0.625 55.452 56.048 0.048 0.000 1.157 6 H CB -0.531 29.291 29.762 0.099 0.000 1.858 6 H HN 0.347 nan 8.280 nan 0.000 0.594 7 V N 0.367 120.343 119.914 0.103 0.000 2.311 7 V HA -0.412 3.708 4.120 -0.000 0.000 0.249 7 V C 0.952 177.020 176.094 -0.044 0.000 1.042 7 V CA 3.674 65.953 62.300 -0.036 0.000 1.105 7 V CB -1.211 30.527 31.823 -0.142 0.000 0.783 7 V HN 0.933 nan 8.190 nan 0.000 0.486 8 K N -0.408 119.915 120.400 -0.129 0.000 1.850 8 K HA 0.748 5.068 4.320 -0.000 0.000 0.251 8 K C -0.626 175.957 176.600 -0.028 0.000 0.971 8 K CA -0.970 55.278 56.287 -0.066 0.000 0.853 8 K CB 0.830 33.280 32.500 -0.083 0.000 1.870 8 K HN 0.484 nan 8.250 nan 0.000 0.704 9 K N -1.322 119.058 120.400 -0.033 0.000 2.644 9 K HA 0.397 4.717 4.320 -0.000 0.000 0.284 9 K C -0.503 176.081 176.600 -0.026 0.000 1.023 9 K CA -1.062 55.219 56.287 -0.010 0.000 0.809 9 K CB 0.289 32.795 32.500 0.010 0.000 1.504 9 K HN 0.572 nan 8.250 nan 0.000 0.365 10 G N 1.369 110.158 108.800 -0.019 0.000 2.239 10 G HA2 0.262 4.222 3.960 -0.000 0.000 0.278 10 G HA3 0.262 4.222 3.960 -0.000 0.000 0.278 10 G C -0.410 174.477 174.900 -0.021 0.000 1.071 10 G CA 1.341 46.427 45.100 -0.022 0.000 1.198 10 G HN 0.769 nan 8.290 nan 0.000 0.410 11 D N -0.009 120.375 120.400 -0.027 0.000 4.547 11 D HA 0.250 4.890 4.640 -0.000 0.000 0.361 11 D C -0.454 175.830 176.300 -0.027 0.000 1.690 11 D CA -0.323 53.663 54.000 -0.024 0.000 0.989 11 D CB 0.062 40.850 40.800 -0.020 0.000 1.506 11 D HN 0.236 nan 8.370 nan 0.000 0.645 12 T N -0.447 114.092 114.554 -0.025 0.000 2.863 12 T HA 0.739 5.089 4.350 -0.000 0.000 0.285 12 T C -1.035 173.648 174.700 -0.028 0.000 1.009 12 T CA -0.604 61.481 62.100 -0.025 0.000 0.989 12 T CB 1.777 70.634 68.868 -0.018 0.000 1.004 12 T HN 0.464 nan 8.240 nan 0.000 0.455 13 V N 2.790 122.687 119.914 -0.029 0.000 3.000 13 V HA 0.467 4.587 4.120 -0.000 0.000 0.300 13 V C -0.906 175.174 176.094 -0.024 0.000 1.251 13 V CA -0.932 61.348 62.300 -0.033 0.000 0.972 13 V CB 2.428 34.221 31.823 -0.050 0.000 1.065 13 V HN 0.845 nan 8.190 nan 0.000 0.431 14 L N 4.075 125.287 121.223 -0.017 0.000 2.360 14 L HA 0.767 5.107 4.340 -0.000 0.000 0.271 14 L C -0.844 176.024 176.870 -0.004 0.000 1.057 14 L CA -0.499 54.337 54.840 -0.006 0.000 0.803 14 L CB 1.915 43.974 42.059 0.000 0.000 1.207 14 L HN 0.485 nan 8.230 nan 0.000 0.445 15 V N 4.615 124.536 119.914 0.012 0.000 2.275 15 V HA 0.313 4.433 4.120 -0.000 0.000 0.272 15 V C 0.785 176.903 176.094 0.040 0.000 1.028 15 V CA -0.180 62.135 62.300 0.025 0.000 0.810 15 V CB 0.971 32.820 31.823 0.042 0.000 1.043 15 V HN 0.888 nan 8.190 nan 0.000 0.453 16 A N 3.573 126.413 122.820 0.032 0.000 2.503 16 A HA 0.273 4.593 4.320 -0.000 0.000 0.263 16 A C 1.693 179.305 177.584 0.046 0.000 1.360 16 A CA 0.564 52.622 52.037 0.034 0.000 0.969 16 A CB -0.288 18.728 19.000 0.027 0.000 1.000 16 A HN 0.847 nan 8.150 nan 0.000 0.530 17 S N -0.506 115.231 115.700 0.063 0.000 2.211 17 S HA 0.419 4.889 4.470 -0.000 0.000 0.158 17 S C 1.366 176.006 174.600 0.066 0.000 1.361 17 S CA 0.990 59.237 58.200 0.077 0.000 2.285 17 S CB -0.555 62.712 63.200 0.111 0.000 0.432 17 S HN 0.748 nan 8.310 nan 0.000 0.351 18 G N 0.222 109.069 108.800 0.078 0.000 2.509 18 G HA2 0.233 4.193 3.960 -0.000 0.000 0.168 18 G HA3 0.233 4.193 3.960 -0.000 0.000 0.168 18 G C 1.134 176.037 174.900 0.006 0.000 1.415 18 G CA 0.337 45.463 45.100 0.043 0.000 0.686 18 G HN 0.549 nan 8.290 nan 0.000 0.677 19 K N -0.615 119.789 120.400 0.007 0.000 2.062 19 K HA 0.066 4.386 4.320 -0.000 0.000 0.205 19 K C 0.812 177.152 176.600 -0.432 0.000 1.051 19 K CA 1.018 57.167 56.287 -0.231 0.000 0.941 19 K CB -0.150 32.175 32.500 -0.291 0.000 0.719 19 K HN 0.370 nan 8.250 nan 0.000 0.440 20 Y N 1.604 121.908 120.300 0.007 0.000 2.756 20 Y HA 0.167 4.717 4.550 -0.000 0.000 0.300 20 Y C -0.405 175.497 175.900 0.003 0.000 1.113 20 Y CA -0.735 57.367 58.100 0.004 0.000 1.291 20 Y CB -0.072 38.389 38.460 0.003 0.000 1.175 20 Y HN -0.081 nan 8.280 nan 0.000 0.534 21 K N 0.682 121.124 120.400 0.069 0.000 2.511 21 K HA 0.232 4.552 4.320 -0.000 0.000 0.280 21 K C 1.123 177.749 176.600 0.043 0.000 1.008 21 K CA 1.363 57.679 56.287 0.049 0.000 1.050 21 K CB 0.149 32.660 32.500 0.018 0.000 0.889 21 K HN 0.580 nan 8.250 nan 0.000 0.484 22 G N 3.659 112.486 108.800 0.044 0.000 2.659 22 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.212 22 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.212 22 G C -0.082 174.843 174.900 0.042 0.000 1.226 22 G CA -0.016 45.105 45.100 0.035 0.000 0.739 22 G HN 0.703 nan 8.290 nan 0.000 0.528 23 R N 0.539 121.079 120.500 0.067 0.000 2.758 23 R HA 0.397 4.737 4.340 -0.000 0.000 0.263 23 R C -0.123 176.199 176.300 0.036 0.000 1.010 23 R CA 0.778 56.916 56.100 0.063 0.000 1.114 23 R CB 0.657 31.022 30.300 0.108 0.000 0.985 23 R HN 0.319 nan 8.270 nan 0.000 0.439 24 V N 0.010 119.937 119.914 0.021 0.000 2.823 24 V HA 0.829 4.949 4.120 -0.000 0.000 0.312 24 V C 0.391 176.482 176.094 -0.004 0.000 1.072 24 V CA -0.678 61.624 62.300 0.005 0.000 0.937 24 V CB 2.128 33.953 31.823 0.003 0.000 1.013 24 V HN 1.024 nan 8.190 nan 0.000 0.430 25 G N 1.495 110.286 108.800 -0.016 0.000 2.519 25 G HA2 0.441 4.401 3.960 -0.000 0.000 0.292 25 G HA3 0.441 4.401 3.960 -0.000 0.000 0.292 25 G C -1.661 173.221 174.900 -0.030 0.000 1.507 25 G CA -0.928 44.159 45.100 -0.023 0.000 0.806 25 G HN 0.628 nan 8.290 nan 0.000 0.523 26 K N 0.466 120.849 120.400 -0.029 0.000 2.416 26 K HA 0.344 4.664 4.320 -0.000 0.000 0.283 26 K C 0.901 177.476 176.600 -0.041 0.000 1.037 26 K CA -0.337 55.931 56.287 -0.031 0.000 0.995 26 K CB 0.857 33.342 32.500 -0.026 0.000 0.938 26 K HN 0.676 nan 8.250 nan 0.000 0.475 27 V N 3.136 123.021 119.914 -0.047 0.000 2.341 27 V HA 0.082 4.202 4.120 -0.000 0.000 0.248 27 V C 0.766 176.831 176.094 -0.049 0.000 1.107 27 V CA -0.205 62.060 62.300 -0.058 0.000 1.069 27 V CB -0.053 31.726 31.823 -0.072 0.000 1.177 27 V HN 0.822 nan 8.190 nan 0.000 0.492 28 K N 2.018 122.390 120.400 -0.047 0.000 2.555 28 K HA 0.208 4.528 4.320 -0.000 0.000 0.193 28 K C 0.316 176.893 176.600 -0.038 0.000 1.032 28 K CA 0.545 56.809 56.287 -0.039 0.000 1.004 28 K CB 0.188 32.666 32.500 -0.037 0.000 0.804 28 K HN 0.658 nan 8.250 nan 0.000 0.496 29 E N 0.101 120.273 120.200 -0.047 0.000 2.381 29 E HA 0.326 4.676 4.350 -0.000 0.000 0.286 29 E C -2.221 174.346 176.600 -0.055 0.000 0.960 29 E CA -0.696 55.678 56.400 -0.043 0.000 0.793 29 E CB 2.363 32.038 29.700 -0.041 0.000 1.225 29 E HN -0.014 nan 8.360 nan 0.000 0.420 30 V N 5.274 125.165 119.914 -0.038 0.000 2.612 30 V HA 0.535 4.655 4.120 -0.000 0.000 0.301 30 V C -1.352 174.742 176.094 -0.000 0.000 1.059 30 V CA -0.537 61.742 62.300 -0.036 0.000 0.886 30 V CB 1.373 33.183 31.823 -0.022 0.000 1.007 30 V HN 0.619 nan 8.190 nan 0.000 0.426 31 L N 8.211 129.436 121.223 0.002 0.000 2.342 31 L HA 0.553 4.893 4.340 -0.000 0.000 0.276 31 L C -1.954 174.949 176.870 0.056 0.000 0.997 31 L CA -1.318 53.535 54.840 0.022 0.000 0.838 31 L CB 2.085 44.152 42.059 0.013 0.000 1.224 31 L HN 0.400 nan 8.230 nan 0.000 0.416 32 P HA 0.043 nan 4.420 nan 0.000 0.228 32 P C 1.095 178.456 177.300 0.100 0.000 1.166 32 P CA 0.620 63.768 63.100 0.079 0.000 0.812 32 P CB 0.345 32.005 31.700 -0.065 0.000 0.857 33 K N 0.451 120.888 120.400 0.062 0.000 2.152 33 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 33 K C 1.800 178.457 176.600 0.095 0.000 1.048 33 K CA 1.348 57.672 56.287 0.063 0.000 0.933 33 K CB -0.156 32.366 32.500 0.038 0.000 0.721 33 K HN 0.196 nan 8.250 nan 0.000 0.447 34 K N -1.006 119.459 120.400 0.109 0.000 2.361 34 K HA -0.018 4.302 4.320 -0.000 0.000 0.194 34 K C -0.420 176.324 176.600 0.242 0.000 1.032 34 K CA -0.042 56.327 56.287 0.136 0.000 1.048 34 K CB 0.292 32.849 32.500 0.095 0.000 0.842 34 K HN 0.047 nan 8.250 nan 0.000 0.526 35 Y N -0.234 120.116 120.300 0.084 0.000 3.892 35 Y HA -0.328 4.222 4.550 -0.000 0.000 0.231 35 Y C -1.090 174.809 175.900 -0.003 0.000 1.266 35 Y CA 0.301 58.452 58.100 0.086 0.000 1.856 35 Y CB -1.457 37.050 38.460 0.078 0.000 1.578 35 Y HN 0.080 nan 8.280 nan 0.000 0.669 36 A N 0.433 123.198 122.820 -0.093 0.000 2.398 36 A HA 0.805 5.125 4.320 -0.000 0.000 0.301 36 A C -0.343 177.158 177.584 -0.138 0.000 1.041 36 A CA -0.202 51.770 52.037 -0.108 0.000 0.711 36 A CB 1.145 20.152 19.000 0.012 0.000 1.240 36 A HN 1.105 nan 8.150 nan 0.000 0.420 37 V N 0.281 120.086 119.914 -0.182 0.000 3.234 37 V HA 0.838 4.958 4.120 -0.000 0.000 0.317 37 V C -0.195 175.836 176.094 -0.104 0.000 1.081 37 V CA -0.869 61.336 62.300 -0.158 0.000 1.037 37 V CB 1.353 33.054 31.823 -0.202 0.000 1.148 37 V HN 0.699 nan 8.190 nan 0.000 0.453 38 I N 1.214 121.729 120.570 -0.092 0.000 2.512 38 I HA 0.501 4.671 4.170 -0.000 0.000 0.287 38 I C -0.049 176.018 176.117 -0.084 0.000 1.069 38 I CA -0.472 60.778 61.300 -0.083 0.000 1.056 38 I CB 1.989 39.948 38.000 -0.067 0.000 1.229 38 I HN 0.590 nan 8.210 nan 0.000 0.429 39 V N 4.447 124.303 119.914 -0.096 0.000 6.445 39 V HA 0.405 4.525 4.120 -0.000 0.000 0.170 39 V C 0.446 176.483 176.094 -0.094 0.000 1.412 39 V CA -0.212 62.035 62.300 -0.088 0.000 1.085 39 V CB 0.351 32.122 31.823 -0.087 0.000 2.108 39 V HN 0.690 nan 8.190 nan 0.000 0.317 40 E N 0.329 120.461 120.200 -0.113 0.000 2.846 40 E HA 0.281 4.631 4.350 -0.000 0.000 0.211 40 E C 0.674 177.143 176.600 -0.219 0.000 0.975 40 E CA 0.522 56.848 56.400 -0.123 0.000 1.211 40 E CB 0.688 30.348 29.700 -0.068 0.000 1.052 40 E HN 0.577 nan 8.360 nan 0.000 0.487 41 G N 1.244 109.843 108.800 -0.334 0.000 2.961 41 G HA2 0.011 3.971 3.960 -0.000 0.000 0.150 41 G HA3 0.011 3.971 3.960 -0.000 0.000 0.150 41 G C 0.422 174.568 174.900 -1.257 0.000 1.864 41 G CA -0.257 44.377 45.100 -0.777 0.000 0.992 41 G HN 0.059 nan 8.290 nan 0.000 0.458 42 V N 2.194 121.380 119.914 -1.213 0.000 2.613 42 V HA -0.024 4.096 4.120 -0.000 0.000 0.289 42 V C -0.476 175.435 176.094 -0.303 0.000 0.985 42 V CA 0.686 62.619 62.300 -0.611 0.000 1.181 42 V CB -0.767 30.983 31.823 -0.121 0.000 0.883 42 V HN 0.489 nan 8.190 nan 0.000 0.465 43 N N 5.317 123.916 118.700 -0.169 0.000 2.750 43 N HA 0.409 5.149 4.740 -0.000 0.000 0.253 43 N C -0.675 174.853 175.510 0.029 0.000 1.408 43 N CA -0.497 52.516 53.050 -0.062 0.000 0.780 43 N CB 1.078 39.523 38.487 -0.070 0.000 1.191 43 N HN 0.362 nan 8.380 nan 0.000 0.511 44 I N -0.023 120.569 120.570 0.037 0.000 3.062 44 I HA 0.447 4.617 4.170 -0.000 0.000 0.318 44 I C 0.748 176.893 176.117 0.047 0.000 1.026 44 I CA -1.051 60.285 61.300 0.061 0.000 1.096 44 I CB 0.836 38.874 38.000 0.064 0.000 1.348 44 I HN -0.122 nan 8.210 nan 0.000 0.543 45 V N 2.480 122.430 119.914 0.060 0.000 2.370 45 V HA 0.258 4.378 4.120 -0.000 0.000 0.279 45 V C 0.407 176.500 176.094 -0.002 0.000 1.029 45 V CA -0.809 61.537 62.300 0.077 0.000 0.870 45 V CB 1.077 32.994 31.823 0.156 0.000 0.984 45 V HN 0.579 nan 8.190 nan 0.000 0.451 46 K N 4.372 124.725 120.400 -0.078 0.000 2.231 46 K HA 0.285 4.605 4.320 -0.000 0.000 0.255 46 K C 1.081 177.350 176.600 -0.553 0.000 1.108 46 K CA -0.367 55.797 56.287 -0.205 0.000 0.997 46 K CB 0.284 32.697 32.500 -0.144 0.000 1.549 46 K HN 0.565 nan 8.250 nan 0.000 0.419 47 K N 1.237 121.216 120.400 -0.701 0.000 2.207 47 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 47 K C 0.674 176.577 176.600 -1.162 0.000 1.046 47 K CA 1.151 56.551 56.287 -1.478 0.000 0.929 47 K CB -0.337 31.885 32.500 -0.464 0.000 0.720 47 K HN 0.615 nan 8.250 nan 0.000 0.463 48 A N 1.464 123.956 122.820 -0.547 0.000 2.600 48 A HA -0.033 4.287 4.320 -0.000 0.000 0.244 48 A C 1.480 178.917 177.584 -0.246 0.000 1.016 48 A CA 0.047 51.906 52.037 -0.297 0.000 0.778 48 A CB -0.020 18.871 19.000 -0.182 0.000 0.920 48 A HN 0.034 nan 8.150 nan 0.000 0.513 49 V N 2.862 122.710 119.914 -0.110 0.000 2.282 49 V HA -0.097 4.023 4.120 -0.000 0.000 0.227 49 V C 1.286 177.364 176.094 -0.028 0.000 0.985 49 V CA 2.400 64.688 62.300 -0.020 0.000 1.002 49 V CB -0.783 31.044 31.823 0.008 0.000 0.655 49 V HN 1.197 nan 8.190 nan 0.000 0.484 50 R N -2.794 117.697 120.500 -0.016 0.000 2.712 50 R HA 0.449 4.789 4.340 -0.000 0.000 0.272 50 R C -0.095 176.202 176.300 -0.005 0.000 1.032 50 R CA 0.214 56.309 56.100 -0.009 0.000 0.874 50 R CB 1.093 31.403 30.300 0.017 0.000 1.256 50 R HN -0.010 nan 8.270 nan 0.000 0.468 51 V N 0.638 120.550 119.914 -0.003 0.000 2.302 51 V HA 0.176 4.296 4.120 -0.000 0.000 0.243 51 V C 0.206 176.306 176.094 0.010 0.000 1.036 51 V CA 1.838 64.138 62.300 -0.001 0.000 1.020 51 V CB -0.005 31.816 31.823 -0.004 0.000 0.657 51 V HN 0.777 nan 8.190 nan 0.000 0.453 52 S N 0.002 115.715 115.700 0.021 0.000 2.499 52 S HA 0.461 4.931 4.470 -0.000 0.000 0.279 52 S C -1.525 173.097 174.600 0.038 0.000 1.219 52 S CA -1.057 57.160 58.200 0.029 0.000 1.062 52 S CB 0.895 64.117 63.200 0.038 0.000 0.978 52 S HN 0.309 nan 8.310 nan 0.000 0.489 53 P HA -0.099 nan 4.420 nan 0.000 0.217 53 P C 0.415 177.732 177.300 0.028 0.000 1.148 53 P CA 0.979 64.093 63.100 0.023 0.000 0.828 53 P CB 0.097 31.803 31.700 0.010 0.000 0.783 54 K N -0.712 119.706 120.400 0.029 0.000 2.397 54 K HA -0.051 4.269 4.320 -0.000 0.000 0.265 54 K C -0.500 176.163 176.600 0.104 0.000 0.982 54 K CA -0.105 56.187 56.287 0.008 0.000 0.931 54 K CB -0.402 32.100 32.500 0.003 0.000 0.943 54 K HN -0.014 nan 8.250 nan 0.000 0.501 55 Y N 0.523 120.825 120.300 0.004 0.000 2.844 55 Y HA -0.225 4.325 4.550 0.000 0.000 0.130 55 Y C -1.821 174.083 175.900 0.008 0.000 1.797 55 Y CA -0.379 57.725 58.100 0.006 0.000 1.082 55 Y CB -0.913 37.550 38.460 0.006 0.000 1.701 55 Y HN 0.781 nan 8.280 nan 0.000 0.318 56 P HA -0.242 nan 4.420 nan 0.000 0.216 56 P C 0.202 177.553 177.300 0.085 0.000 1.167 56 P CA 1.843 64.988 63.100 0.075 0.000 0.933 56 P CB 0.186 31.919 31.700 0.056 0.000 0.793 57 Q N -1.342 118.515 119.800 0.095 0.000 2.230 57 Q HA 0.470 4.810 4.340 -0.000 0.000 0.248 57 Q C 0.888 176.934 176.000 0.076 0.000 0.915 57 Q CA 0.330 56.181 55.803 0.079 0.000 0.900 57 Q CB 1.257 30.038 28.738 0.071 0.000 1.229 57 Q HN 0.215 nan 8.270 nan 0.000 0.439 58 G N -0.147 108.685 108.800 0.054 0.000 3.430 58 G HA2 0.415 4.375 3.960 -0.000 0.000 0.222 58 G HA3 0.415 4.375 3.960 -0.000 0.000 0.222 58 G C 0.267 175.176 174.900 0.015 0.000 1.102 58 G CA 0.203 45.318 45.100 0.026 0.000 0.927 58 G HN 0.920 nan 8.290 nan 0.000 0.597 59 G N -0.566 108.261 108.800 0.046 0.000 3.069 59 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.686 59 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.686 59 G C -0.225 174.725 174.900 0.084 0.000 1.161 59 G CA -0.545 44.597 45.100 0.071 0.000 0.804 59 G HN 0.308 nan 8.290 nan 0.000 0.608 60 F N 2.518 122.468 119.950 -0.000 0.000 2.816 60 F HA 0.250 4.777 4.527 -0.000 0.000 0.302 60 F C 2.111 177.911 175.800 -0.000 0.000 1.178 60 F CA -0.029 57.972 58.000 0.002 0.000 1.421 60 F CB -0.058 38.944 39.000 0.004 0.000 1.114 60 F HN 0.545 nan 8.300 nan 0.000 0.573 61 I N 1.169 121.811 120.570 0.120 0.000 3.089 61 I HA -0.197 3.973 4.170 -0.000 0.000 0.321 61 I C 0.671 176.826 176.117 0.062 0.000 1.222 61 I CA 0.523 61.870 61.300 0.077 0.000 1.452 61 I CB 0.036 38.053 38.000 0.029 0.000 1.321 61 I HN 0.335 nan 8.210 nan 0.000 0.539 62 E N 4.855 125.098 120.200 0.071 0.000 2.528 62 E HA 0.053 4.403 4.350 -0.000 0.000 0.237 62 E C 0.164 176.777 176.600 0.022 0.000 1.408 62 E CA -0.328 56.106 56.400 0.058 0.000 1.571 62 E CB -0.174 29.566 29.700 0.068 0.000 1.395 62 E HN 0.525 nan 8.360 nan 0.000 0.438 63 K N 1.662 122.066 120.400 0.007 0.000 2.457 63 K HA -0.115 4.205 4.320 -0.000 0.000 0.269 63 K C -0.305 176.279 176.600 -0.026 0.000 0.969 63 K CA 0.265 56.544 56.287 -0.012 0.000 0.921 63 K CB 0.440 32.929 32.500 -0.018 0.000 0.940 63 K HN 0.097 nan 8.250 nan 0.000 0.517 64 E N 1.360 121.536 120.200 -0.041 0.000 2.029 64 E HA 0.148 4.498 4.350 -0.000 0.000 0.276 64 E C -0.848 175.716 176.600 -0.061 0.000 1.163 64 E CA -0.304 56.056 56.400 -0.066 0.000 0.909 64 E CB 0.756 30.413 29.700 -0.072 0.000 1.046 64 E HN 0.503 nan 8.360 nan 0.000 0.406 65 A N 5.770 128.552 122.820 -0.063 0.000 2.438 65 A HA 0.226 4.546 4.320 -0.000 0.000 0.280 65 A C -2.099 175.455 177.584 -0.050 0.000 1.160 65 A CA -1.413 50.599 52.037 -0.042 0.000 0.821 65 A CB -0.195 18.791 19.000 -0.022 0.000 1.101 65 A HN 0.344 nan 8.150 nan 0.000 0.515 66 P HA 0.130 nan 4.420 nan 0.000 0.268 66 P C -0.553 176.739 177.300 -0.014 0.000 1.189 66 P CA 0.257 63.338 63.100 -0.031 0.000 0.771 66 P CB 0.345 32.038 31.700 -0.013 0.000 0.822 67 L N 1.100 122.310 121.223 -0.022 0.000 2.341 67 L HA 0.339 4.679 4.340 -0.000 0.000 0.267 67 L C 0.394 177.290 176.870 0.042 0.000 1.009 67 L CA -0.671 54.176 54.840 0.011 0.000 0.819 67 L CB 1.236 43.281 42.059 -0.024 0.000 1.323 67 L HN 0.427 nan 8.230 nan 0.000 0.425 68 H N 2.229 121.304 119.070 0.008 0.000 3.082 68 H HA 0.060 4.616 4.556 -0.000 0.000 0.275 68 H C 0.888 176.206 175.328 -0.017 0.000 1.032 68 H CA 0.326 56.403 56.048 0.048 0.000 1.477 68 H CB 1.233 31.052 29.762 0.095 0.000 1.520 68 H HN 0.850 nan 8.280 nan 0.000 0.521 69 A N 3.819 126.339 122.820 -0.500 0.000 2.255 69 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 69 A C 2.376 179.695 177.584 -0.442 0.000 1.175 69 A CA 1.777 53.426 52.037 -0.646 0.000 0.682 69 A CB -0.348 17.878 19.000 -1.291 0.000 0.784 69 A HN 0.671 nan 8.150 nan 0.000 0.482 70 S N -1.151 114.368 115.700 -0.301 0.000 2.478 70 S HA 0.028 4.498 4.470 -0.000 0.000 0.222 70 S C 1.690 176.317 174.600 0.045 0.000 1.008 70 S CA 0.759 58.952 58.200 -0.013 0.000 0.928 70 S CB -0.205 63.113 63.200 0.196 0.000 0.781 70 S HN 0.605 nan 8.310 nan 0.000 0.518 71 K N 1.331 121.765 120.400 0.057 0.000 2.459 71 K HA 0.102 4.422 4.320 -0.000 0.000 0.193 71 K C 0.456 177.064 176.600 0.014 0.000 1.030 71 K CA 0.312 56.636 56.287 0.062 0.000 1.026 71 K CB 0.414 32.971 32.500 0.095 0.000 0.809 71 K HN 0.478 nan 8.250 nan 0.000 0.504 72 V N -0.809 119.085 119.914 -0.034 0.000 2.612 72 V HA 0.477 4.597 4.120 -0.000 0.000 0.301 72 V C -0.458 175.607 176.094 -0.048 0.000 1.046 72 V CA -1.102 61.170 62.300 -0.047 0.000 0.946 72 V CB 1.608 33.381 31.823 -0.083 0.000 1.003 72 V HN 0.040 nan 8.190 nan 0.000 0.459 73 R N 3.595 124.075 120.500 -0.033 0.000 2.750 73 R HA 0.637 4.977 4.340 -0.000 0.000 0.281 73 R C -2.799 173.483 176.300 -0.030 0.000 0.972 73 R CA -1.890 54.193 56.100 -0.028 0.000 0.912 73 R CB 2.534 32.828 30.300 -0.010 0.000 1.187 73 R HN 0.586 nan 8.270 nan 0.000 0.464 74 P HA 0.390 nan 4.420 nan 0.000 0.282 74 P C -0.661 176.630 177.300 -0.015 0.000 1.287 74 P CA -0.386 62.699 63.100 -0.025 0.000 0.792 74 P CB 1.348 33.034 31.700 -0.024 0.000 1.163 75 I N -2.033 118.530 120.570 -0.012 0.000 2.739 75 I HA 0.345 4.515 4.170 -0.000 0.000 0.288 75 I C -1.557 174.556 176.117 -0.007 0.000 1.582 75 I CA -0.426 60.869 61.300 -0.008 0.000 1.035 75 I CB 1.114 39.109 38.000 -0.009 0.000 1.432 75 I HN 0.447 nan 8.210 nan 0.000 0.444 76 C N 5.438 124.735 119.300 -0.005 0.000 3.642 76 C HA 0.569 5.029 4.460 -0.000 0.000 0.339 76 C C -1.494 173.494 174.990 -0.004 0.000 4.441 76 C CA -0.513 58.503 59.018 -0.005 0.000 1.486 76 C CB 1.312 29.049 27.740 -0.005 0.000 5.028 76 C HN 0.740 nan 8.230 nan 0.000 0.513 77 P HA -0.093 nan 4.420 nan 0.000 0.218 77 P C -0.282 177.017 177.300 -0.002 0.000 1.165 77 P CA 1.979 65.078 63.100 -0.003 0.000 0.922 77 P CB -0.192 31.506 31.700 -0.003 0.000 0.794 78 A N -0.576 122.243 122.820 -0.002 0.000 2.354 78 A HA 0.322 4.642 4.320 -0.000 0.000 0.281 78 A C 0.559 178.142 177.584 -0.001 0.000 1.174 78 A CA -0.484 51.552 52.037 -0.001 0.000 0.828 78 A CB -0.622 18.378 19.000 -0.001 0.000 1.099 78 A HN 0.425 nan 8.150 nan 0.000 0.516 79 C N 1.623 120.923 119.300 -0.001 0.000 2.601 79 C HA 0.752 5.212 4.460 -0.000 0.000 0.409 79 C C 1.046 176.035 174.990 -0.000 0.000 1.293 79 C CA -0.203 58.814 59.018 -0.001 0.000 2.101 79 C CB -0.589 27.151 27.740 -0.000 0.000 2.639 79 C HN 2.473 nan 8.230 nan 0.000 0.592 80 G N 3.144 111.943 108.800 -0.002 0.000 2.547 80 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.226 80 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.226 80 G C -0.755 174.145 174.900 0.000 0.000 0.871 80 G CA -0.249 44.850 45.100 -0.001 0.000 1.142 80 G HN 1.026 nan 8.290 nan 0.000 0.362 81 K N 2.575 122.974 120.400 -0.001 0.000 2.426 81 K HA 0.551 4.871 4.320 -0.000 0.000 0.251 81 K C -2.414 174.188 176.600 0.002 0.000 0.941 81 K CA -2.088 54.200 56.287 0.001 0.000 0.808 81 K CB 2.569 35.069 32.500 0.000 0.000 1.265 81 K HN 0.199 nan 8.250 nan 0.000 0.432 82 P HA 0.035 nan 4.420 nan 0.000 0.270 82 P C -0.777 176.527 177.300 0.007 0.000 1.223 82 P CA -0.099 63.006 63.100 0.008 0.000 0.785 82 P CB 0.483 32.189 31.700 0.010 0.000 0.923 83 T N 2.339 116.899 114.554 0.010 0.000 2.829 83 T HA 0.439 4.789 4.350 -0.000 0.000 0.282 83 T C 0.195 174.902 174.700 0.011 0.000 0.990 83 T CA -0.425 61.680 62.100 0.009 0.000 1.028 83 T CB 0.777 69.652 68.868 0.012 0.000 0.951 83 T HN 0.238 nan 8.240 nan 0.000 0.460 84 R N 0.931 121.437 120.500 0.009 0.000 2.828 84 R HA 0.736 5.076 4.340 -0.000 0.000 0.264 84 R C -0.863 175.443 176.300 0.010 0.000 1.022 84 R CA -0.827 55.279 56.100 0.009 0.000 1.021 84 R CB 1.423 31.727 30.300 0.006 0.000 1.163 84 R HN 0.525 nan 8.270 nan 0.000 0.494 85 V N -0.261 119.660 119.914 0.011 0.000 2.409 85 V HA 0.639 4.759 4.120 -0.000 0.000 0.291 85 V C -0.478 175.622 176.094 0.011 0.000 1.020 85 V CA -0.862 61.445 62.300 0.012 0.000 0.848 85 V CB 1.428 33.260 31.823 0.015 0.000 0.990 85 V HN 0.693 nan 8.190 nan 0.000 0.430 86 R N 3.739 124.245 120.500 0.010 0.000 2.670 86 R HA 0.627 4.967 4.340 -0.000 0.000 0.289 86 R C -0.651 175.658 176.300 0.015 0.000 0.965 86 R CA -0.794 55.312 56.100 0.009 0.000 0.899 86 R CB 2.091 32.392 30.300 0.002 0.000 1.173 86 R HN 0.963 nan 8.270 nan 0.000 0.456 87 K N 3.589 124.001 120.400 0.020 0.000 2.213 87 K HA 0.314 4.634 4.320 -0.000 0.000 0.270 87 K C -0.091 176.535 176.600 0.043 0.000 1.002 87 K CA -1.093 55.215 56.287 0.034 0.000 0.868 87 K CB 1.987 34.512 32.500 0.041 0.000 1.093 87 K HN 0.278 nan 8.250 nan 0.000 0.454 88 K N 1.234 121.668 120.400 0.056 0.000 2.057 88 K HA 0.022 4.342 4.320 -0.000 0.000 0.197 88 K C 0.580 177.276 176.600 0.159 0.000 1.055 88 K CA 0.851 57.178 56.287 0.067 0.000 1.028 88 K CB -0.262 32.283 32.500 0.075 0.000 1.289 88 K HN 0.615 nan 8.250 nan 0.000 0.462 89 F N 0.127 120.077 119.950 0.001 0.000 2.772 89 F HA 0.212 4.739 4.527 -0.000 0.000 0.316 89 F C 0.869 176.669 175.800 0.001 0.000 1.114 89 F CA -0.345 57.656 58.000 0.001 0.000 1.191 89 F CB -0.009 38.991 39.000 0.001 0.000 1.065 89 F HN 0.244 nan 8.300 nan 0.000 0.534 90 L N -4.419 116.897 121.223 0.154 0.000 2.459 90 L HA 0.425 4.765 4.340 -0.000 0.000 0.276 90 L C 0.040 176.939 176.870 0.049 0.000 1.104 90 L CA -0.106 54.771 54.840 0.062 0.000 1.393 90 L CB 0.442 42.532 42.059 0.052 0.000 2.603 90 L HN -0.263 nan 8.230 nan 0.000 0.550 91 E N 0.375 120.610 120.200 0.058 0.000 2.431 91 E HA 0.445 4.795 4.350 -0.000 0.000 0.240 91 E C -1.216 175.406 176.600 0.037 0.000 0.867 91 E CA -0.986 55.438 56.400 0.039 0.000 0.888 91 E CB 1.310 31.029 29.700 0.032 0.000 1.739 91 E HN 0.099 nan 8.360 nan 0.000 0.413 92 N N 0.021 118.737 118.700 0.027 0.000 2.576 92 N HA 0.372 5.112 4.740 -0.000 0.000 0.269 92 N C -1.460 174.061 175.510 0.018 0.000 1.058 92 N CA -0.124 52.939 53.050 0.022 0.000 0.860 92 N CB 1.543 40.041 38.487 0.019 0.000 1.249 92 N HN 0.548 nan 8.380 nan 0.000 0.525 93 G N 1.402 110.212 108.800 0.017 0.000 2.448 93 G HA2 0.454 4.414 3.960 -0.000 0.000 0.324 93 G HA3 0.454 4.414 3.960 -0.000 0.000 0.324 93 G C -0.812 174.093 174.900 0.010 0.000 1.203 93 G CA -0.770 44.337 45.100 0.012 0.000 0.954 93 G HN 0.493 nan 8.290 nan 0.000 0.480 94 K N 2.352 122.757 120.400 0.008 0.000 2.300 94 K HA 0.364 4.684 4.320 -0.000 0.000 0.264 94 K C -0.039 176.563 176.600 0.004 0.000 1.083 94 K CA -0.764 55.527 56.287 0.007 0.000 0.958 94 K CB 1.508 34.014 32.500 0.009 0.000 1.318 94 K HN 0.143 nan 8.250 nan 0.000 0.448 95 K N 2.972 123.374 120.400 0.003 0.000 2.336 95 K HA 0.124 4.444 4.320 -0.000 0.000 0.262 95 K C 0.831 177.432 176.600 0.001 0.000 0.992 95 K CA -0.055 56.232 56.287 -0.000 0.000 0.927 95 K CB 0.614 33.113 32.500 -0.002 0.000 0.956 95 K HN 0.718 nan 8.250 nan 0.000 0.495 96 I N -1.388 119.182 120.570 -0.000 0.000 4.585 96 I HA 0.240 4.410 4.170 -0.000 0.000 0.213 96 I C 1.614 177.731 176.117 0.001 0.000 1.470 96 I CA -0.623 60.677 61.300 0.000 0.000 1.277 96 I CB 0.299 38.298 38.000 -0.001 0.000 1.582 96 I HN 0.439 nan 8.210 nan 0.000 0.602 97 R N 0.282 120.782 120.500 0.001 0.000 2.241 97 R HA -0.015 4.325 4.340 -0.000 0.000 0.224 97 R C 0.790 177.090 176.300 -0.000 0.000 1.101 97 R CA 1.980 58.081 56.100 0.001 0.000 0.995 97 R CB -0.098 30.203 30.300 0.002 0.000 0.870 97 R HN 0.717 nan 8.270 nan 0.000 0.463 98 V N -1.804 118.110 119.914 -0.001 0.000 3.310 98 V HA -0.031 4.089 4.120 -0.000 0.000 0.253 98 V C 0.908 177.000 176.094 -0.004 0.000 1.782 98 V CA 0.328 62.626 62.300 -0.003 0.000 1.024 98 V CB 0.073 31.894 31.823 -0.003 0.000 0.927 98 V HN 0.357 nan 8.190 nan 0.000 0.360 99 C N 1.528 120.825 119.300 -0.004 0.000 5.139 99 C HA 0.874 5.334 4.460 -0.000 0.000 0.161 99 C C 0.834 175.821 174.990 -0.005 0.000 2.386 99 C CA 0.540 59.555 59.018 -0.005 0.000 1.704 99 C CB -0.282 27.456 27.740 -0.004 0.000 2.111 99 C HN 0.926 nan 8.230 nan 0.000 0.227 100 A N -0.980 121.837 122.820 -0.005 0.000 2.549 100 A HA 0.629 4.949 4.320 -0.000 0.000 0.291 100 A C -0.748 176.834 177.584 -0.003 0.000 1.034 100 A CA 0.333 52.367 52.037 -0.004 0.000 0.655 100 A CB 0.614 19.611 19.000 -0.006 0.000 1.299 100 A HN 1.077 nan 8.150 nan 0.000 0.427 101 K N 0.000 120.399 120.400 -0.002 0.000 2.780 101 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 101 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 101 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 101 K HN 0.000 nan 8.250 nan 0.000 0.543