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 1ic0_1_E DATA FIRST_RESID 2 DATA SEQUENCE HNFNVVINAY DTTIPELNVE GVTVKNIRAF NVLNEPETLV VKKGDAVKVV DATA SEQUENCE VENKSPISEG FSIDAFGVQE VIKAGETKTI SFTADKAGAF TIWCQLHPKN DATA SEQUENCE IHLPGTLNVV E 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.150 175.328 -0.296 0.000 0.993 2 H CA 0.000 55.912 56.048 -0.226 0.000 1.023 2 H CB 0.000 29.640 29.762 -0.203 0.000 1.292 3 N N 0.293 118.660 118.700 -0.556 0.000 2.396 3 N HA 0.315 5.055 4.740 -0.000 0.000 0.275 3 N C -2.001 173.183 175.510 -0.543 0.000 1.218 3 N CA -0.604 52.124 53.050 -0.536 0.000 0.812 3 N CB 1.296 39.536 38.487 -0.411 0.000 1.592 3 N HN 0.129 nan 8.380 nan 0.000 0.480 4 F N 0.062 119.936 119.950 -0.125 0.000 2.397 4 F HA 0.490 5.017 4.527 -0.000 0.000 0.331 4 F C 0.426 176.182 175.800 -0.073 0.000 1.090 4 F CA -0.605 57.353 58.000 -0.069 0.000 1.065 4 F CB 1.327 40.321 39.000 -0.010 0.000 1.184 4 F HN 0.318 nan 8.300 nan 0.000 0.499 5 N N 1.704 120.498 118.700 0.156 0.000 2.443 5 N HA 0.463 5.203 4.740 -0.000 0.000 0.269 5 N C -1.501 174.064 175.510 0.091 0.000 0.985 5 N CA -0.232 52.860 53.050 0.070 0.000 0.921 5 N CB 2.304 40.809 38.487 0.030 0.000 1.195 5 N HN 0.220 nan 8.380 nan 0.000 0.492 6 V N 2.437 122.390 119.914 0.065 0.000 2.487 6 V HA 0.412 4.532 4.120 -0.000 0.000 0.298 6 V C -0.075 176.059 176.094 0.066 0.000 1.028 6 V CA -0.774 61.578 62.300 0.086 0.000 0.860 6 V CB 2.176 34.074 31.823 0.126 0.000 0.991 6 V HN 0.265 nan 8.190 nan 0.000 0.427 7 V N 6.136 126.096 119.914 0.077 0.000 2.417 7 V HA 0.502 4.622 4.120 -0.000 0.000 0.291 7 V C -0.105 176.038 176.094 0.080 0.000 1.024 7 V CA -0.460 61.877 62.300 0.061 0.000 0.861 7 V CB 1.783 33.633 31.823 0.046 0.000 0.985 7 V HN 0.670 nan 8.190 nan 0.000 0.436 8 I N 5.361 125.974 120.570 0.072 0.000 2.315 8 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 8 I C -0.106 176.001 176.117 -0.015 0.000 1.006 8 I CA -0.144 61.195 61.300 0.065 0.000 1.265 8 I CB 0.812 38.878 38.000 0.110 0.000 1.387 8 I HN 0.589 nan 8.210 nan 0.000 0.475 9 N N 4.702 123.371 118.700 -0.052 0.000 2.238 9 N HA 0.650 5.390 4.740 -0.000 0.000 0.302 9 N C -0.968 174.329 175.510 -0.354 0.000 1.072 9 N CA -0.516 52.407 53.050 -0.212 0.000 0.792 9 N CB 2.596 40.948 38.487 -0.225 0.000 1.425 9 N HN 0.616 nan 8.380 nan 0.000 0.478 10 A N 1.591 124.097 122.820 -0.524 0.000 2.324 10 A HA 0.718 5.038 4.320 -0.000 0.000 0.330 10 A C -1.527 175.546 177.584 -0.852 0.000 1.165 10 A CA -0.371 51.344 52.037 -0.537 0.000 0.813 10 A CB 0.425 19.218 19.000 -0.345 0.000 1.197 10 A HN 0.615 nan 8.150 nan 0.000 0.484 11 Y N 0.651 120.642 120.300 -0.514 0.000 2.373 11 Y HA 0.418 4.968 4.550 -0.000 0.000 0.336 11 Y C -0.380 175.198 175.900 -0.537 0.000 0.979 11 Y CA -0.824 57.041 58.100 -0.392 0.000 1.080 11 Y CB 2.229 40.536 38.460 -0.256 0.000 1.190 11 Y HN 0.645 nan 8.280 nan 0.000 0.446 12 D N 2.808 123.133 120.400 -0.126 0.000 2.464 12 D HA 0.289 4.929 4.640 -0.000 0.000 0.243 12 D C -1.128 175.228 176.300 0.093 0.000 1.104 12 D CA -0.160 53.883 54.000 0.071 0.000 0.883 12 D CB 1.045 41.968 40.800 0.205 0.000 1.050 12 D HN 0.525 nan 8.370 nan 0.000 0.524 13 T N 2.570 117.181 114.554 0.094 0.000 2.792 13 T HA 0.504 4.854 4.350 -0.000 0.000 0.280 13 T C -0.291 174.450 174.700 0.069 0.000 0.990 13 T CA -0.466 61.676 62.100 0.070 0.000 0.960 13 T CB 1.647 70.541 68.868 0.044 0.000 0.939 13 T HN 0.143 nan 8.240 nan 0.000 0.439 14 T N 4.436 119.022 114.554 0.054 0.000 2.881 14 T HA 0.552 4.902 4.350 -0.000 0.000 0.291 14 T C -0.718 174.000 174.700 0.031 0.000 0.990 14 T CA -0.679 61.448 62.100 0.045 0.000 0.976 14 T CB 0.723 69.618 68.868 0.045 0.000 0.970 14 T HN 0.343 nan 8.240 nan 0.000 0.438 15 I N 5.242 125.827 120.570 0.025 0.000 2.436 15 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 15 I C -2.264 173.863 176.117 0.016 0.000 1.010 15 I CA -3.117 58.194 61.300 0.018 0.000 1.098 15 I CB 1.701 39.710 38.000 0.013 0.000 1.266 15 I HN 0.332 nan 8.210 nan 0.000 0.434 16 P HA 0.133 nan 4.420 nan 0.000 0.274 16 P C -0.183 177.123 177.300 0.009 0.000 1.256 16 P CA -0.433 62.674 63.100 0.011 0.000 0.795 16 P CB 1.108 32.814 31.700 0.010 0.000 1.038 17 E N 0.286 120.491 120.200 0.008 0.000 2.465 17 E HA 0.097 4.447 4.350 -0.000 0.000 0.260 17 E C -0.916 175.688 176.600 0.006 0.000 0.980 17 E CA -0.116 56.288 56.400 0.007 0.000 0.927 17 E CB 0.092 29.796 29.700 0.006 0.000 0.934 17 E HN 0.164 nan 8.360 nan 0.000 0.459 18 L N 4.149 125.375 121.223 0.005 0.000 2.301 18 L HA 0.475 4.815 4.340 -0.000 0.000 0.264 18 L C -0.463 176.409 176.870 0.003 0.000 1.016 18 L CA -0.728 54.114 54.840 0.004 0.000 0.821 18 L CB 1.955 44.016 42.059 0.003 0.000 1.346 18 L HN 0.552 nan 8.230 nan 0.000 0.429 19 N N 0.747 119.448 118.700 0.003 0.000 2.430 19 N HA 0.606 5.346 4.740 -0.000 0.000 0.290 19 N C -1.514 173.997 175.510 0.002 0.000 1.063 19 N CA -0.208 52.843 53.050 0.002 0.000 0.883 19 N CB 2.882 41.371 38.487 0.002 0.000 1.465 19 N HN 0.362 nan 8.380 nan 0.000 0.493 20 V N -0.121 119.794 119.914 0.001 0.000 2.638 20 V HA 0.488 4.607 4.120 -0.000 0.000 0.306 20 V C 0.779 176.873 176.094 0.001 0.000 1.052 20 V CA -0.549 61.751 62.300 0.001 0.000 0.885 20 V CB 1.910 33.733 31.823 0.001 0.000 0.999 20 V HN 0.666 nan 8.190 nan 0.000 0.424 21 E N 3.990 124.191 120.200 0.001 0.000 5.006 21 E HA -0.280 4.070 4.350 -0.000 0.000 0.179 21 E C 1.381 177.981 176.600 0.001 0.000 1.383 21 E CA 3.510 59.910 56.400 0.001 0.000 2.170 21 E CB -1.563 28.137 29.700 0.000 0.000 1.924 21 E HN 1.911 nan 8.360 nan 0.000 0.307 22 G N -1.926 106.874 108.800 0.001 0.000 4.589 22 G HA2 0.097 4.057 3.960 -0.000 0.000 0.218 22 G HA3 0.097 4.057 3.960 -0.000 0.000 0.218 22 G C -0.368 174.532 174.900 0.001 0.000 0.678 22 G CA -0.136 44.964 45.100 0.001 0.000 0.859 22 G HN 0.335 nan 8.290 nan 0.000 0.650 23 V N 2.946 122.860 119.914 0.001 0.000 2.546 23 V HA 0.124 4.244 4.120 -0.000 0.000 0.279 23 V C 0.735 176.830 176.094 0.001 0.000 0.968 23 V CA 0.982 63.282 62.300 0.001 0.000 1.157 23 V CB -0.275 31.548 31.823 0.000 0.000 0.938 23 V HN 0.271 nan 8.190 nan 0.000 0.464 24 T N 5.714 120.269 114.554 0.001 0.000 2.729 24 T HA 0.332 4.682 4.350 -0.000 0.000 0.296 24 T C 0.099 174.800 174.700 0.002 0.000 0.928 24 T CA -0.268 61.833 62.100 0.002 0.000 1.045 24 T CB 1.042 69.911 68.868 0.002 0.000 0.902 24 T HN 0.397 nan 8.240 nan 0.000 0.500 25 V N 6.316 126.232 119.914 0.002 0.000 2.334 25 V HA 0.216 4.336 4.120 -0.000 0.000 0.267 25 V C 0.646 176.742 176.094 0.004 0.000 1.040 25 V CA -1.025 61.277 62.300 0.003 0.000 0.866 25 V CB 0.353 32.177 31.823 0.002 0.000 1.019 25 V HN 0.671 nan 8.190 nan 0.000 0.468 26 K N 3.781 124.184 120.400 0.005 0.000 2.469 26 K HA 0.008 4.328 4.320 -0.000 0.000 0.274 26 K C 0.603 177.208 176.600 0.008 0.000 0.983 26 K CA 0.183 56.474 56.287 0.006 0.000 0.974 26 K CB 0.239 32.742 32.500 0.006 0.000 0.913 26 K HN 0.976 nan 8.250 nan 0.000 0.493 27 N N 1.089 119.794 118.700 0.009 0.000 2.292 27 N HA -0.025 4.715 4.740 -0.000 0.000 0.242 27 N C -0.434 175.084 175.510 0.014 0.000 1.243 27 N CA 0.310 53.367 53.050 0.011 0.000 0.851 27 N CB 0.198 38.692 38.487 0.012 0.000 1.093 27 N HN 0.396 nan 8.380 nan 0.000 0.450 28 I N -0.028 120.552 120.570 0.016 0.000 2.603 28 I HA 0.426 4.596 4.170 -0.000 0.000 0.300 28 I C 0.108 176.242 176.117 0.029 0.000 1.017 28 I CA -0.996 60.316 61.300 0.020 0.000 1.098 28 I CB 1.805 39.814 38.000 0.015 0.000 1.279 28 I HN 0.543 nan 8.210 nan 0.000 0.437 29 R N 4.462 124.984 120.500 0.037 0.000 2.531 29 R HA 0.731 5.071 4.340 -0.000 0.000 0.293 29 R C -2.024 174.318 176.300 0.070 0.000 1.124 29 R CA -0.559 55.574 56.100 0.055 0.000 0.945 29 R CB 1.758 32.089 30.300 0.052 0.000 1.195 29 R HN 0.772 nan 8.270 nan 0.000 0.433 30 A N 4.979 127.849 122.820 0.084 0.000 2.359 30 A HA 0.697 5.017 4.320 -0.000 0.000 0.303 30 A C -1.755 175.913 177.584 0.140 0.000 1.066 30 A CA -0.608 51.483 52.037 0.091 0.000 0.730 30 A CB 0.972 19.994 19.000 0.036 0.000 1.211 30 A HN 0.573 nan 8.150 nan 0.000 0.439 31 F N 3.566 123.535 119.950 0.032 0.000 2.518 31 F HA 0.631 5.158 4.527 -0.000 0.000 0.323 31 F C -0.575 175.252 175.800 0.045 0.000 1.129 31 F CA -0.298 57.725 58.000 0.040 0.000 0.920 31 F CB 1.463 40.473 39.000 0.017 0.000 1.160 31 F HN 0.653 nan 8.300 nan 0.000 0.440 32 N N 3.665 122.145 118.700 -0.368 0.000 2.708 32 N HA 0.529 5.269 4.740 -0.000 0.000 0.257 32 N C -1.989 173.389 175.510 -0.220 0.000 1.373 32 N CA -0.573 52.398 53.050 -0.132 0.000 0.843 32 N CB 2.690 41.157 38.487 -0.033 0.000 1.503 32 N HN 0.267 nan 8.380 nan 0.000 0.504 33 V N 1.691 121.525 119.914 -0.132 0.000 2.540 33 V HA 0.597 4.717 4.120 -0.000 0.000 0.302 33 V C -0.443 175.519 176.094 -0.219 0.000 1.035 33 V CA -0.589 61.545 62.300 -0.277 0.000 0.873 33 V CB 1.847 33.345 31.823 -0.543 0.000 0.992 33 V HN 0.415 nan 8.190 nan 0.000 0.428 34 L N 3.600 124.783 121.223 -0.067 0.000 2.401 34 L HA 0.618 4.957 4.340 -0.000 0.000 0.266 34 L C -0.711 176.217 176.870 0.097 0.000 0.991 34 L CA -0.797 54.075 54.840 0.053 0.000 0.818 34 L CB 2.396 44.510 42.059 0.093 0.000 1.321 34 L HN 0.489 nan 8.230 nan 0.000 0.413 35 N N 1.511 120.314 118.700 0.171 0.000 2.434 35 N HA 0.361 5.101 4.740 -0.000 0.000 0.272 35 N C -1.105 174.491 175.510 0.142 0.000 1.040 35 N CA -0.344 52.826 53.050 0.200 0.000 0.956 35 N CB 1.239 39.878 38.487 0.254 0.000 1.108 35 N HN 0.506 nan 8.380 nan 0.000 0.481 36 E N 2.395 122.672 120.200 0.128 0.000 2.220 36 E HA 0.298 4.648 4.350 -0.000 0.000 0.256 36 E C -2.346 174.311 176.600 0.095 0.000 0.881 36 E CA -1.657 54.802 56.400 0.098 0.000 0.766 36 E CB 2.128 31.884 29.700 0.092 0.000 1.187 36 E HN 0.415 nan 8.360 nan 0.000 0.419 37 P HA 0.124 nan 4.420 nan 0.000 0.278 37 P C -0.263 177.086 177.300 0.082 0.000 1.258 37 P CA -0.247 62.897 63.100 0.073 0.000 0.811 37 P CB 1.380 33.115 31.700 0.059 0.000 1.063 38 E N -0.518 119.722 120.200 0.066 0.000 2.250 38 E HA 0.042 4.392 4.350 -0.000 0.000 0.192 38 E C 0.043 176.669 176.600 0.043 0.000 0.986 38 E CA 0.785 57.226 56.400 0.069 0.000 0.849 38 E CB 0.005 29.740 29.700 0.059 0.000 0.797 38 E HN 0.438 nan 8.360 nan 0.000 0.482 39 T N 1.809 116.375 114.554 0.020 0.000 2.797 39 T HA 0.501 4.851 4.350 -0.000 0.000 0.279 39 T C -0.393 174.269 174.700 -0.064 0.000 0.991 39 T CA -0.476 61.622 62.100 -0.003 0.000 0.979 39 T CB 1.243 70.114 68.868 0.005 0.000 0.943 39 T HN -0.032 nan 8.240 nan 0.000 0.444 40 L N 3.152 124.311 121.223 -0.108 0.000 2.356 40 L HA 0.670 5.010 4.340 -0.000 0.000 0.277 40 L C -0.780 175.997 176.870 -0.155 0.000 0.996 40 L CA -1.158 53.491 54.840 -0.318 0.000 0.822 40 L CB 1.891 43.646 42.059 -0.507 0.000 1.256 40 L HN 0.331 nan 8.230 nan 0.000 0.413 41 V N 4.108 123.965 119.914 -0.095 0.000 2.384 41 V HA 0.641 4.761 4.120 -0.000 0.000 0.287 41 V C 0.045 176.223 176.094 0.140 0.000 1.020 41 V CA -0.586 61.742 62.300 0.047 0.000 0.850 41 V CB 1.949 33.811 31.823 0.066 0.000 0.987 41 V HN 0.573 nan 8.190 nan 0.000 0.436 42 V N 2.447 122.446 119.914 0.141 0.000 3.167 42 V HA 0.737 4.857 4.120 -0.000 0.000 0.310 42 V C -0.814 175.347 176.094 0.112 0.000 1.207 42 V CA -1.264 61.131 62.300 0.159 0.000 1.059 42 V CB 2.364 34.278 31.823 0.152 0.000 1.079 42 V HN 0.725 nan 8.190 nan 0.000 0.446 43 K N 0.958 121.407 120.400 0.081 0.000 2.138 43 K HA 0.466 4.786 4.320 -0.000 0.000 0.263 43 K C -0.563 176.070 176.600 0.054 0.000 0.965 43 K CA -0.739 55.588 56.287 0.066 0.000 0.868 43 K CB 1.895 34.423 32.500 0.047 0.000 1.083 43 K HN 0.780 nan 8.250 nan 0.000 0.443 44 K N 0.899 121.343 120.400 0.073 0.000 2.511 44 K HA -0.068 4.252 4.320 -0.000 0.000 0.280 44 K C 0.661 177.282 176.600 0.035 0.000 1.008 44 K CA 1.394 57.724 56.287 0.073 0.000 1.050 44 K CB -0.014 32.545 32.500 0.098 0.000 0.889 44 K HN 0.825 nan 8.250 nan 0.000 0.484 45 G N 3.208 112.014 108.800 0.010 0.000 2.254 45 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.225 45 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.225 45 G C -0.417 174.459 174.900 -0.041 0.000 1.003 45 G CA 0.071 45.167 45.100 -0.006 0.000 0.622 45 G HN 0.731 nan 8.290 nan 0.000 0.507 46 D N 1.396 121.766 120.400 -0.051 0.000 2.472 46 D HA 0.512 5.151 4.640 -0.000 0.000 0.237 46 D C 0.650 176.859 176.300 -0.151 0.000 1.141 46 D CA 1.180 55.133 54.000 -0.079 0.000 0.875 46 D CB 1.107 41.874 40.800 -0.054 0.000 1.192 46 D HN 0.778 nan 8.370 nan 0.000 0.450 47 A N 2.581 125.313 122.820 -0.146 0.000 2.391 47 A HA 0.413 4.733 4.320 -0.000 0.000 0.316 47 A C -0.220 177.210 177.584 -0.257 0.000 1.381 47 A CA -0.680 51.242 52.037 -0.192 0.000 0.998 47 A CB 0.156 19.083 19.000 -0.122 0.000 1.147 47 A HN 0.374 nan 8.150 nan 0.000 0.545 48 V N 3.262 122.894 119.914 -0.469 0.000 2.546 48 V HA 0.304 4.424 4.120 -0.000 0.000 0.284 48 V C 0.277 176.142 176.094 -0.382 0.000 1.050 48 V CA -0.087 61.919 62.300 -0.491 0.000 0.981 48 V CB 1.094 32.361 31.823 -0.926 0.000 0.990 48 V HN 0.827 nan 8.190 nan 0.000 0.474 49 K N 3.386 123.692 120.400 -0.156 0.000 2.507 49 K HA 0.680 5.000 4.320 -0.000 0.000 0.252 49 K C -1.680 174.937 176.600 0.029 0.000 0.943 49 K CA -0.582 55.658 56.287 -0.078 0.000 0.808 49 K CB 2.406 34.845 32.500 -0.102 0.000 1.142 49 K HN 0.441 nan 8.250 nan 0.000 0.426 50 V N 2.991 122.934 119.914 0.048 0.000 2.407 50 V HA 0.249 4.369 4.120 -0.000 0.000 0.291 50 V C -0.285 175.770 176.094 -0.067 0.000 1.018 50 V CA -1.030 61.301 62.300 0.051 0.000 0.842 50 V CB 1.678 33.523 31.823 0.037 0.000 0.996 50 V HN 0.462 nan 8.190 nan 0.000 0.426 51 V N 6.005 125.890 119.914 -0.050 0.000 2.322 51 V HA 0.218 4.338 4.120 -0.000 0.000 0.258 51 V C 0.147 176.192 176.094 -0.082 0.000 1.074 51 V CA -0.290 61.966 62.300 -0.073 0.000 0.909 51 V CB 1.283 33.071 31.823 -0.059 0.000 1.090 51 V HN 0.655 nan 8.190 nan 0.000 0.486 52 V N 4.917 124.747 119.914 -0.140 0.000 2.348 52 V HA 0.279 4.398 4.120 -0.000 0.000 0.270 52 V C 0.432 176.490 176.094 -0.059 0.000 1.037 52 V CA -0.443 61.779 62.300 -0.130 0.000 0.872 52 V CB 1.208 32.865 31.823 -0.276 0.000 1.002 52 V HN 0.898 nan 8.190 nan 0.000 0.464 53 E N 5.148 125.336 120.200 -0.020 0.000 2.046 53 E HA 0.151 4.501 4.350 -0.000 0.000 0.279 53 E C 0.023 176.629 176.600 0.009 0.000 0.989 53 E CA -0.320 56.076 56.400 -0.008 0.000 0.798 53 E CB 0.472 30.170 29.700 -0.004 0.000 1.086 53 E HN 0.772 nan 8.360 nan 0.000 0.399 54 N N 4.868 123.576 118.700 0.012 0.000 2.399 54 N HA 0.021 4.761 4.740 -0.000 0.000 0.259 54 N C 0.305 175.820 175.510 0.007 0.000 1.160 54 N CA -0.029 53.037 53.050 0.027 0.000 0.946 54 N CB 0.450 38.962 38.487 0.041 0.000 1.156 54 N HN 0.408 nan 8.380 nan 0.000 0.489 55 K N 1.259 121.654 120.400 -0.009 0.000 2.372 55 K HA 0.039 4.359 4.320 -0.000 0.000 0.200 55 K C 0.407 176.972 176.600 -0.059 0.000 1.022 55 K CA -0.199 56.067 56.287 -0.035 0.000 1.125 55 K CB 0.504 32.974 32.500 -0.050 0.000 0.855 55 K HN 0.347 nan 8.250 nan 0.000 0.524 56 S N 1.351 117.026 115.700 -0.042 0.000 2.603 56 S HA 0.142 4.612 4.470 -0.000 0.000 0.268 56 S C -1.960 172.629 174.600 -0.018 0.000 1.317 56 S CA -1.350 56.820 58.200 -0.051 0.000 1.012 56 S CB 0.790 63.979 63.200 -0.018 0.000 0.926 56 S HN -0.080 nan 8.310 nan 0.000 0.539 57 P HA 0.222 nan 4.420 nan 0.000 0.241 57 P C -0.113 177.203 177.300 0.027 0.000 1.191 57 P CA 0.400 63.503 63.100 0.005 0.000 0.771 57 P CB -0.223 31.482 31.700 0.009 0.000 0.929 58 I N -6.376 114.221 120.570 0.045 0.000 3.206 58 I HA 0.511 4.680 4.170 -0.000 0.000 0.313 58 I C -0.445 175.739 176.117 0.112 0.000 1.103 58 I CA -1.432 59.914 61.300 0.077 0.000 0.985 58 I CB 1.813 39.867 38.000 0.089 0.000 1.240 58 I HN -0.484 nan 8.210 nan 0.000 0.464 59 S N 1.881 117.657 115.700 0.127 0.000 2.560 59 S HA 0.200 4.670 4.470 -0.000 0.000 0.284 59 S C -0.286 174.433 174.600 0.199 0.000 1.327 59 S CA -0.347 57.925 58.200 0.120 0.000 1.055 59 S CB 0.073 63.322 63.200 0.081 0.000 0.868 59 S HN 0.487 nan 8.310 nan 0.000 0.506 60 E N 0.639 120.937 120.200 0.163 0.000 2.312 60 E HA 0.555 4.905 4.350 -0.000 0.000 0.267 60 E C 0.084 176.748 176.600 0.107 0.000 0.894 60 E CA -0.653 55.885 56.400 0.229 0.000 0.773 60 E CB 2.056 31.928 29.700 0.286 0.000 1.241 60 E HN 0.665 nan 8.360 nan 0.000 0.432 61 G N 0.418 109.239 108.800 0.034 0.000 2.434 61 G HA2 0.620 4.580 3.960 -0.000 0.000 0.330 61 G HA3 0.620 4.580 3.960 -0.000 0.000 0.330 61 G C -1.430 173.449 174.900 -0.036 0.000 1.155 61 G CA -0.449 44.600 45.100 -0.085 0.000 0.917 61 G HN 0.301 nan 8.290 nan 0.000 0.493 62 F N 1.210 121.019 119.950 -0.235 0.000 2.941 62 F HA 0.540 5.067 4.527 -0.000 0.000 0.359 62 F C -0.355 175.256 175.800 -0.315 0.000 1.231 62 F CA -0.516 57.356 58.000 -0.214 0.000 1.089 62 F CB 1.568 40.514 39.000 -0.089 0.000 1.407 62 F HN 0.423 nan 8.300 nan 0.000 0.538 63 S N 6.264 121.552 115.700 -0.686 0.000 2.542 63 S HA 0.751 5.221 4.470 -0.000 0.000 0.293 63 S C -0.831 173.463 174.600 -0.510 0.000 1.089 63 S CA -0.640 57.163 58.200 -0.663 0.000 0.961 63 S CB 2.035 64.527 63.200 -1.180 0.000 1.062 63 S HN 0.485 nan 8.310 nan 0.000 0.483 64 I N 2.428 122.848 120.570 -0.249 0.000 2.595 64 I HA 0.194 4.364 4.170 -0.000 0.000 0.276 64 I C -0.306 175.753 176.117 -0.097 0.000 1.109 64 I CA -0.529 60.712 61.300 -0.099 0.000 1.084 64 I CB 1.582 39.501 38.000 -0.134 0.000 1.206 64 I HN 0.446 nan 8.210 nan 0.000 0.486 65 D N 4.000 124.423 120.400 0.038 0.000 2.127 65 D HA -0.252 4.388 4.640 -0.000 0.000 0.190 65 D C 2.232 178.412 176.300 -0.200 0.000 1.000 65 D CA 2.049 56.040 54.000 -0.015 0.000 0.839 65 D CB 0.060 40.907 40.800 0.079 0.000 0.955 65 D HN 0.648 nan 8.370 nan 0.000 0.446 66 A N -0.348 122.236 122.820 -0.393 0.000 2.032 66 A HA -0.162 4.158 4.320 -0.000 0.000 0.221 66 A C 1.392 178.381 177.584 -0.992 0.000 1.165 66 A CA 1.096 52.648 52.037 -0.809 0.000 0.645 66 A CB -0.684 17.434 19.000 -1.469 0.000 0.807 66 A HN 0.310 nan 8.150 nan 0.000 0.453 67 F N -0.980 118.781 119.950 -0.314 0.000 2.850 67 F HA 0.416 4.943 4.527 -0.000 0.000 0.329 67 F C 1.467 177.122 175.800 -0.243 0.000 1.182 67 F CA 0.132 57.962 58.000 -0.283 0.000 1.270 67 F CB 0.249 39.002 39.000 -0.413 0.000 0.979 67 F HN 0.231 nan 8.300 nan 0.000 0.506 68 G N 1.468 110.213 108.800 -0.091 0.000 2.379 68 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.297 68 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.297 68 G C -0.155 174.697 174.900 -0.080 0.000 1.004 68 G CA 0.158 45.220 45.100 -0.065 0.000 0.921 68 G HN 0.238 nan 8.290 nan 0.000 0.511 69 V N 0.050 119.880 119.914 -0.139 0.000 2.407 69 V HA 0.651 4.771 4.120 -0.000 0.000 0.278 69 V C 0.382 176.402 176.094 -0.123 0.000 1.037 69 V CA -0.020 62.199 62.300 -0.135 0.000 0.900 69 V CB 1.827 33.518 31.823 -0.219 0.000 0.983 69 V HN 0.558 nan 8.190 nan 0.000 0.459 70 Q N 3.725 123.473 119.800 -0.088 0.000 2.759 70 Q HA 0.320 4.660 4.340 -0.000 0.000 0.225 70 Q C -1.477 174.477 176.000 -0.077 0.000 0.823 70 Q CA -0.389 55.335 55.803 -0.133 0.000 0.828 70 Q CB 1.378 30.035 28.738 -0.136 0.000 1.425 70 Q HN 0.758 nan 8.270 nan 0.000 0.449 71 E N 1.614 121.786 120.200 -0.047 0.000 2.277 71 E HA 0.545 4.895 4.350 -0.000 0.000 0.266 71 E C -1.061 175.522 176.600 -0.028 0.000 0.901 71 E CA -0.861 55.529 56.400 -0.017 0.000 0.782 71 E CB 2.733 32.444 29.700 0.019 0.000 1.228 71 E HN 0.324 nan 8.360 nan 0.000 0.424 72 V N 3.108 123.009 119.914 -0.023 0.000 2.443 72 V HA 0.288 4.408 4.120 -0.000 0.000 0.293 72 V C -0.536 175.560 176.094 0.004 0.000 1.021 72 V CA -0.760 61.530 62.300 -0.018 0.000 0.848 72 V CB 1.317 33.122 31.823 -0.029 0.000 0.998 72 V HN 0.465 nan 8.190 nan 0.000 0.424 73 I N 4.549 125.134 120.570 0.025 0.000 2.312 73 I HA 0.423 4.592 4.170 -0.000 0.000 0.290 73 I C 0.588 176.726 176.117 0.034 0.000 1.008 73 I CA -0.839 60.475 61.300 0.024 0.000 1.226 73 I CB 1.062 39.079 38.000 0.029 0.000 1.371 73 I HN 0.549 nan 8.210 nan 0.000 0.468 74 K N 3.473 123.886 120.400 0.022 0.000 2.336 74 K HA 0.321 4.641 4.320 -0.000 0.000 0.262 74 K C 0.458 177.076 176.600 0.029 0.000 0.992 74 K CA -0.326 55.976 56.287 0.026 0.000 0.927 74 K CB 0.561 33.070 32.500 0.015 0.000 0.956 74 K HN 0.762 nan 8.250 nan 0.000 0.495 75 A N 1.191 124.030 122.820 0.032 0.000 2.546 75 A HA 0.327 4.647 4.320 -0.000 0.000 0.243 75 A C 1.285 178.877 177.584 0.013 0.000 1.063 75 A CA 0.692 52.745 52.037 0.026 0.000 0.757 75 A CB -0.784 18.232 19.000 0.026 0.000 0.991 75 A HN 0.920 nan 8.150 nan 0.000 0.503 76 G N 1.065 109.870 108.800 0.007 0.000 2.184 76 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.264 76 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.264 76 G C 0.243 175.143 174.900 -0.000 0.000 0.975 76 G CA 0.747 45.847 45.100 0.000 0.000 0.642 76 G HN 1.110 nan 8.290 nan 0.000 0.536 77 E N 0.225 120.427 120.200 0.003 0.000 2.250 77 E HA 0.633 4.983 4.350 -0.000 0.000 0.269 77 E C -0.472 176.125 176.600 -0.006 0.000 1.018 77 E CA -0.239 56.160 56.400 -0.001 0.000 0.873 77 E CB 0.934 30.634 29.700 0.000 0.000 1.134 77 E HN 0.095 nan 8.360 nan 0.000 0.403 78 T N 2.765 117.311 114.554 -0.013 0.000 2.829 78 T HA 0.392 4.742 4.350 -0.000 0.000 0.280 78 T C -0.887 173.794 174.700 -0.032 0.000 0.999 78 T CA -0.673 61.413 62.100 -0.023 0.000 0.983 78 T CB 1.241 70.095 68.868 -0.023 0.000 0.968 78 T HN 0.341 nan 8.240 nan 0.000 0.446 79 K N 1.897 122.265 120.400 -0.052 0.000 2.482 79 K HA 0.520 4.840 4.320 -0.000 0.000 0.251 79 K C -1.065 175.483 176.600 -0.086 0.000 0.936 79 K CA -0.533 55.718 56.287 -0.060 0.000 0.791 79 K CB 1.558 34.022 32.500 -0.059 0.000 1.213 79 K HN 0.523 nan 8.250 nan 0.000 0.428 80 T N 4.635 119.151 114.554 -0.063 0.000 2.767 80 T HA 0.428 4.778 4.350 -0.000 0.000 0.288 80 T C -0.098 174.574 174.700 -0.047 0.000 0.963 80 T CA -0.364 61.698 62.100 -0.062 0.000 1.019 80 T CB 0.255 69.097 68.868 -0.043 0.000 0.923 80 T HN 0.395 nan 8.240 nan 0.000 0.468 81 I N 3.361 123.903 120.570 -0.047 0.000 2.406 81 I HA 0.456 4.626 4.170 -0.000 0.000 0.290 81 I C 0.141 176.336 176.117 0.130 0.000 0.999 81 I CA -0.623 60.697 61.300 0.033 0.000 1.124 81 I CB 1.717 39.708 38.000 -0.015 0.000 1.289 81 I HN 0.642 nan 8.210 nan 0.000 0.441 82 S N 6.171 121.974 115.700 0.172 0.000 2.547 82 S HA 0.888 5.358 4.470 -0.000 0.000 0.281 82 S C -0.801 173.949 174.600 0.249 0.000 1.118 82 S CA -0.629 57.641 58.200 0.117 0.000 0.947 82 S CB 1.923 65.130 63.200 0.011 0.000 1.053 82 S HN 0.558 nan 8.310 nan 0.000 0.482 83 F N -1.806 118.128 119.950 -0.027 0.000 2.817 83 F HA 0.775 5.302 4.527 -0.000 0.000 0.317 83 F C -1.119 174.612 175.800 -0.115 0.000 1.168 83 F CA -1.009 56.960 58.000 -0.053 0.000 0.911 83 F CB 0.839 39.815 39.000 -0.039 0.000 1.337 83 F HN 0.436 nan 8.300 nan 0.000 0.464 84 T N 1.536 116.070 114.554 -0.033 0.000 2.758 84 T HA 0.634 4.984 4.350 -0.000 0.000 0.285 84 T C 0.070 174.612 174.700 -0.265 0.000 0.981 84 T CA -0.185 61.816 62.100 -0.166 0.000 0.965 84 T CB 1.256 70.091 68.868 -0.054 0.000 0.927 84 T HN 0.925 nan 8.240 nan 0.000 0.448 85 A N 3.268 125.848 122.820 -0.401 0.000 3.026 85 A HA 0.214 4.533 4.320 -0.000 0.000 0.272 85 A C 1.292 178.786 177.584 -0.150 0.000 1.782 85 A CA -0.603 51.112 52.037 -0.535 0.000 1.451 85 A CB -0.610 18.206 19.000 -0.306 0.000 1.081 85 A HN 0.833 nan 8.150 nan 0.000 0.611 86 D N 0.178 120.574 120.400 -0.007 0.000 2.336 86 D HA 0.034 4.674 4.640 -0.000 0.000 0.229 86 D C 0.174 176.620 176.300 0.243 0.000 1.061 86 D CA 0.602 54.683 54.000 0.134 0.000 0.875 86 D CB 0.030 40.910 40.800 0.133 0.000 0.904 86 D HN 0.440 nan 8.370 nan 0.000 0.525 87 K N -0.083 120.558 120.400 0.401 0.000 2.482 87 K HA 0.660 4.980 4.320 -0.000 0.000 0.251 87 K C -1.055 175.842 176.600 0.495 0.000 0.936 87 K CA -0.911 55.612 56.287 0.394 0.000 0.791 87 K CB 2.644 35.339 32.500 0.325 0.000 1.213 87 K HN 0.034 nan 8.250 nan 0.000 0.428 88 A N 1.647 124.680 122.820 0.354 0.000 2.340 88 A HA 0.846 5.166 4.320 -0.000 0.000 0.268 88 A C 0.358 178.128 177.584 0.311 0.000 1.100 88 A CA 0.598 52.820 52.037 0.309 0.000 0.803 88 A CB 0.573 19.673 19.000 0.167 0.000 1.043 88 A HN 0.870 nan 8.150 nan 0.000 0.488 89 G N -0.957 107.926 108.800 0.138 0.000 2.339 89 G HA2 0.593 4.553 3.960 -0.000 0.000 0.275 89 G HA3 0.593 4.553 3.960 -0.000 0.000 0.275 89 G C -0.806 173.755 174.900 -0.566 0.000 1.323 89 G CA 0.035 44.962 45.100 -0.288 0.000 0.927 89 G HN 2.103 nan 8.290 nan 0.000 0.486 90 A N -0.483 121.776 122.820 -0.935 0.000 2.353 90 A HA 0.871 5.191 4.320 -0.000 0.000 0.299 90 A C -1.269 175.806 177.584 -0.849 0.000 1.089 90 A CA -0.502 51.169 52.037 -0.610 0.000 0.736 90 A CB 0.583 19.413 19.000 -0.283 0.000 1.195 90 A HN 1.216 nan 8.150 nan 0.000 0.447 91 F N 0.675 120.658 119.950 0.055 0.000 2.551 91 F HA 0.516 5.042 4.527 -0.000 0.000 0.316 91 F C 0.750 176.568 175.800 0.030 0.000 1.089 91 F CA -0.622 57.393 58.000 0.026 0.000 0.915 91 F CB 2.157 41.176 39.000 0.031 0.000 1.186 91 F HN 0.403 nan 8.300 nan 0.000 0.456 92 T N 3.817 118.467 114.554 0.160 0.000 2.901 92 T HA 0.393 4.743 4.350 -0.000 0.000 0.301 92 T C 0.077 174.898 174.700 0.201 0.000 1.012 92 T CA 0.022 62.188 62.100 0.110 0.000 1.135 92 T CB 0.214 69.073 68.868 -0.014 0.000 0.936 92 T HN 0.327 nan 8.240 nan 0.000 0.539 93 I N 5.092 125.724 120.570 0.105 0.000 2.339 93 I HA 0.507 4.677 4.170 -0.000 0.000 0.290 93 I C -0.240 175.889 176.117 0.019 0.000 0.994 93 I CA -0.692 60.561 61.300 -0.079 0.000 1.191 93 I CB 0.841 38.706 38.000 -0.225 0.000 1.343 93 I HN 0.678 nan 8.210 nan 0.000 0.458 94 W N 5.443 126.530 121.300 -0.355 0.000 3.042 94 W HA 0.446 5.105 4.660 -0.000 0.000 0.342 94 W C -1.703 174.601 176.519 -0.358 0.000 1.240 94 W CA -1.879 55.282 57.345 -0.306 0.000 1.166 94 W CB 0.712 30.054 29.460 -0.196 0.000 1.469 94 W HN 0.465 nan 8.180 nan 0.000 0.579 95 C N 4.629 123.745 119.300 -0.307 0.000 2.265 95 C HA 0.234 4.694 4.460 -0.000 0.000 0.332 95 C C 1.498 176.332 174.990 -0.261 0.000 1.248 95 C CA -0.229 58.514 59.018 -0.458 0.000 1.727 95 C CB 0.055 27.385 27.740 -0.682 0.000 2.348 95 C HN 0.591 nan 8.230 nan 0.000 0.519 96 Q N 4.270 123.766 119.800 -0.507 0.000 2.365 96 Q HA 0.006 4.346 4.340 -0.000 0.000 0.203 96 Q C 0.564 176.473 176.000 -0.151 0.000 0.929 96 Q CA 0.623 56.234 55.803 -0.321 0.000 0.948 96 Q CB -0.051 28.358 28.738 -0.547 0.000 1.043 96 Q HN 0.712 nan 8.270 nan 0.000 0.505 97 L N -0.106 120.951 121.223 -0.276 0.000 2.316 97 L HA 0.244 4.584 4.340 -0.000 0.000 0.207 97 L C 0.378 177.039 176.870 -0.348 0.000 1.070 97 L CA 1.054 55.656 54.840 -0.396 0.000 0.820 97 L CB -0.184 41.455 42.059 -0.700 0.000 0.992 97 L HN 0.245 nan 8.230 nan 0.000 0.466 98 H N -2.054 117.087 119.070 0.118 0.000 2.710 98 H HA 0.452 5.007 4.556 -0.000 0.000 0.361 98 H C -2.189 173.229 175.328 0.150 0.000 1.175 98 H CA -2.497 53.639 56.048 0.147 0.000 1.206 98 H CB 0.171 30.060 29.762 0.211 0.000 1.750 98 H HN -0.200 nan 8.280 nan 0.000 0.553 99 P HA -0.041 nan 4.420 nan 0.000 0.264 99 P C 0.371 177.785 177.300 0.191 0.000 1.193 99 P CA -0.146 63.062 63.100 0.180 0.000 0.763 99 P CB 0.778 32.565 31.700 0.145 0.000 0.810 100 K N 2.621 123.103 120.400 0.136 0.000 2.281 100 K HA -0.142 4.178 4.320 -0.000 0.000 0.203 100 K C 1.033 177.702 176.600 0.116 0.000 1.046 100 K CA 1.307 57.665 56.287 0.118 0.000 0.938 100 K CB -0.386 32.137 32.500 0.037 0.000 0.737 100 K HN 0.576 nan 8.250 nan 0.000 0.458 101 N N 0.324 119.086 118.700 0.103 0.000 2.268 101 N HA 0.021 4.761 4.740 -0.000 0.000 0.204 101 N C 1.212 176.794 175.510 0.120 0.000 1.124 101 N CA 0.164 53.269 53.050 0.091 0.000 0.838 101 N CB 0.065 38.588 38.487 0.060 0.000 0.994 101 N HN 0.215 nan 8.380 nan 0.000 0.489 102 I N -0.723 119.949 120.570 0.170 0.000 3.345 102 I HA 0.058 4.228 4.170 -0.000 0.000 0.258 102 I C 0.262 176.513 176.117 0.224 0.000 1.134 102 I CA -0.099 61.322 61.300 0.202 0.000 1.457 102 I CB 0.091 38.234 38.000 0.240 0.000 1.425 102 I HN 0.122 nan 8.210 nan 0.000 0.461 103 H N 3.440 122.612 119.070 0.170 0.000 2.787 103 H HA 0.391 4.947 4.556 -0.000 0.000 0.275 103 H C -0.380 175.030 175.328 0.136 0.000 1.183 103 H CA -0.590 55.559 56.048 0.169 0.000 1.290 103 H CB 0.241 30.155 29.762 0.254 0.000 1.438 103 H HN 0.096 nan 8.280 nan 0.000 0.487 104 L N 7.065 128.478 121.223 0.317 0.000 2.455 104 L HA 0.142 4.482 4.340 -0.000 0.000 0.272 104 L C -1.913 175.082 176.870 0.209 0.000 1.174 104 L CA -1.840 53.123 54.840 0.204 0.000 0.869 104 L CB 0.334 42.464 42.059 0.119 0.000 1.130 104 L HN 0.580 nan 8.230 nan 0.000 0.474 105 P HA 0.254 nan 4.420 nan 0.000 0.274 105 P C -0.136 177.204 177.300 0.067 0.000 1.246 105 P CA -0.290 62.864 63.100 0.089 0.000 0.795 105 P CB 0.946 32.681 31.700 0.059 0.000 1.006 106 G N -0.712 108.115 108.800 0.045 0.000 3.251 106 G HA2 0.705 4.665 3.960 -0.000 0.000 0.248 106 G HA3 0.705 4.665 3.960 -0.000 0.000 0.248 106 G C -1.455 173.463 174.900 0.030 0.000 1.320 106 G CA -0.548 44.574 45.100 0.036 0.000 0.982 106 G HN 0.423 nan 8.290 nan 0.000 0.575 107 T N 0.354 114.928 114.554 0.034 0.000 2.933 107 T HA 0.488 4.838 4.350 -0.000 0.000 0.305 107 T C -1.221 173.528 174.700 0.081 0.000 1.092 107 T CA -0.434 61.697 62.100 0.052 0.000 1.008 107 T CB 1.800 70.683 68.868 0.025 0.000 1.102 107 T HN 0.436 nan 8.240 nan 0.000 0.469 108 L N 3.518 124.842 121.223 0.169 0.000 2.298 108 L HA 0.514 4.854 4.340 -0.000 0.000 0.284 108 L C -0.922 176.118 176.870 0.282 0.000 1.013 108 L CA -0.633 54.352 54.840 0.242 0.000 0.824 108 L CB 0.709 43.005 42.059 0.395 0.000 1.221 108 L HN 0.616 nan 8.230 nan 0.000 0.418 109 N N 4.548 123.352 118.700 0.173 0.000 2.424 109 N HA 0.285 5.025 4.740 -0.000 0.000 0.271 109 N C -0.841 174.787 175.510 0.196 0.000 0.985 109 N CA -0.301 52.834 53.050 0.141 0.000 0.921 109 N CB 2.582 41.106 38.487 0.062 0.000 1.149 109 N HN 0.316 nan 8.380 nan 0.000 0.492 110 V N 3.381 123.456 119.914 0.269 0.000 2.294 110 V HA 0.260 4.380 4.120 -0.000 0.000 0.272 110 V C 0.474 176.674 176.094 0.178 0.000 1.027 110 V CA -0.682 61.780 62.300 0.270 0.000 0.823 110 V CB 1.179 33.274 31.823 0.453 0.000 1.030 110 V HN 0.284 nan 8.190 nan 0.000 0.457 111 V N 3.993 123.980 119.914 0.122 0.000 2.997 111 V HA 0.584 4.704 4.120 -0.000 0.000 0.311 111 V C 0.278 176.420 176.094 0.081 0.000 1.066 111 V CA -0.412 61.940 62.300 0.086 0.000 1.039 111 V CB 1.167 33.029 31.823 0.066 0.000 1.081 111 V HN 1.035 nan 8.190 nan 0.000 0.467 112 E N 0.000 120.238 120.200 0.064 0.000 2.725 112 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 112 E CA 0.000 56.433 56.400 0.056 0.000 0.976 112 E CB 0.000 29.730 29.700 0.049 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440