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 1oms_1_C DATA FIRST_RESID 0 DATA SEQUENCE HXQVSVETTQ GLGRRVTITI AADSIETAVK SELVNVAKKV RIDGFRKGKV DATA SEQUENCE PXNIVAQRYG ASVRQDVLGD LXSRNFIDAI IKEKINPAGA PTYVPGEYKL DATA SEQUENCE GEDFTYSVEF EVYPEVEL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.345 175.328 0.029 0.000 0.993 0 H CA 0.000 56.061 56.048 0.021 0.000 1.023 0 H CB 0.000 29.775 29.762 0.021 0.000 1.292 3 V N 0.454 120.377 119.914 0.015 0.000 2.604 3 V HA 0.706 4.826 4.120 0.000 0.000 0.305 3 V C -0.137 175.952 176.094 -0.008 0.000 1.043 3 V CA -0.622 61.676 62.300 -0.003 0.000 0.888 3 V CB 2.183 34.012 31.823 0.010 0.000 0.995 3 V HN 0.409 nan 8.190 nan 0.000 0.429 4 S N 2.515 118.202 115.700 -0.021 0.000 2.561 4 S HA 0.691 5.162 4.470 0.000 0.000 0.303 4 S C -0.584 174.009 174.600 -0.012 0.000 1.110 4 S CA -0.531 57.657 58.200 -0.020 0.000 1.034 4 S CB 1.878 65.057 63.200 -0.034 0.000 1.010 4 S HN 0.472 nan 8.310 nan 0.000 0.482 5 V N 3.402 123.314 119.914 -0.003 0.000 2.547 5 V HA 0.558 4.678 4.120 0.000 0.000 0.299 5 V C -0.143 175.938 176.094 -0.023 0.000 1.040 5 V CA -0.576 61.725 62.300 0.003 0.000 0.913 5 V CB 1.703 33.538 31.823 0.020 0.000 0.992 5 V HN 0.867 nan 8.190 nan 0.000 0.449 6 E N 1.274 121.446 120.200 -0.047 0.000 2.367 6 E HA 0.508 4.858 4.350 0.000 0.000 0.273 6 E C -1.248 175.297 176.600 -0.091 0.000 0.903 6 E CA -0.771 55.592 56.400 -0.063 0.000 0.764 6 E CB 2.418 32.077 29.700 -0.068 0.000 1.252 6 E HN 0.582 nan 8.360 nan 0.000 0.446 7 T N 1.333 115.842 114.554 -0.076 0.000 2.767 7 T HA 0.192 4.542 4.350 0.000 0.000 0.284 7 T C 0.963 175.611 174.700 -0.086 0.000 0.973 7 T CA -0.310 61.739 62.100 -0.086 0.000 0.996 7 T CB 1.096 69.930 68.868 -0.057 0.000 0.927 7 T HN 0.671 nan 8.240 nan 0.000 0.456 8 T N 1.640 116.129 114.554 -0.109 0.000 2.967 8 T HA 0.219 4.569 4.350 0.000 0.000 0.238 8 T C 0.482 175.139 174.700 -0.071 0.000 1.024 8 T CA 0.054 62.099 62.100 -0.093 0.000 1.234 8 T CB 0.063 68.861 68.868 -0.115 0.000 0.931 8 T HN 0.533 nan 8.240 nan 0.000 0.417 9 Q N -0.134 119.621 119.800 -0.075 0.000 2.327 9 Q HA 0.456 4.797 4.340 0.000 0.000 0.265 9 Q C 0.268 176.235 176.000 -0.054 0.000 0.993 9 Q CA 0.002 55.772 55.803 -0.055 0.000 0.885 9 Q CB 1.330 30.039 28.738 -0.048 0.000 1.379 9 Q HN 0.867 nan 8.270 nan 0.000 0.408 10 G N 2.439 111.215 108.800 -0.041 0.000 2.622 10 G HA2 -0.341 3.619 3.960 0.000 0.000 0.307 10 G HA3 -0.341 3.619 3.960 0.000 0.000 0.307 10 G C 0.351 175.226 174.900 -0.040 0.000 1.226 10 G CA 0.364 45.443 45.100 -0.034 0.000 0.997 10 G HN 0.665 nan 8.290 nan 0.000 0.551 11 L N 2.813 124.012 121.223 -0.040 0.000 2.627 11 L HA 0.358 4.698 4.340 0.000 0.000 0.233 11 L C 1.914 178.735 176.870 -0.081 0.000 1.144 11 L CA 0.243 55.058 54.840 -0.042 0.000 0.892 11 L CB -0.732 41.310 42.059 -0.027 0.000 1.039 11 L HN 0.653 nan 8.230 nan 0.000 0.442 12 G N 0.428 109.163 108.800 -0.108 0.000 2.444 12 G HA2 0.511 4.471 3.960 0.000 0.000 0.268 12 G HA3 0.511 4.471 3.960 0.000 0.000 0.268 12 G C -0.186 174.562 174.900 -0.254 0.000 1.203 12 G CA -0.357 44.635 45.100 -0.181 0.000 0.835 12 G HN 0.048 nan 8.290 nan 0.000 0.543 13 R N 0.255 120.474 120.500 -0.470 0.000 2.817 13 R HA 0.601 4.941 4.340 0.000 0.000 0.268 13 R C -0.913 175.000 176.300 -0.644 0.000 1.027 13 R CA -1.033 54.741 56.100 -0.543 0.000 0.928 13 R CB 2.423 32.336 30.300 -0.644 0.000 1.228 13 R HN 0.686 nan 8.270 nan 0.000 0.469 14 R N 0.698 120.968 120.500 -0.382 0.000 2.548 14 R HA 0.455 4.795 4.340 0.000 0.000 0.280 14 R C -1.657 174.606 176.300 -0.062 0.000 1.061 14 R CA -0.503 55.465 56.100 -0.222 0.000 0.915 14 R CB 1.974 32.185 30.300 -0.149 0.000 1.210 14 R HN 0.353 nan 8.270 nan 0.000 0.442 15 V N 3.487 123.447 119.914 0.077 0.000 2.384 15 V HA 0.414 4.535 4.120 0.000 0.000 0.287 15 V C -0.364 175.712 176.094 -0.030 0.000 1.020 15 V CA -0.462 61.908 62.300 0.117 0.000 0.850 15 V CB 1.976 34.014 31.823 0.357 0.000 0.987 15 V HN 0.797 nan 8.190 nan 0.000 0.436 16 T N 6.857 121.357 114.554 -0.090 0.000 2.779 16 T HA 0.717 5.068 4.350 0.000 0.000 0.280 16 T C -0.379 174.181 174.700 -0.234 0.000 0.987 16 T CA -0.126 61.857 62.100 -0.194 0.000 0.966 16 T CB 0.862 69.650 68.868 -0.133 0.000 0.933 16 T HN 0.385 nan 8.240 nan 0.000 0.442 17 I N 2.060 122.359 120.570 -0.452 0.000 2.647 17 I HA 0.410 4.580 4.170 0.000 0.000 0.295 17 I C -0.114 175.865 176.117 -0.230 0.000 1.078 17 I CA -0.805 60.296 61.300 -0.332 0.000 1.048 17 I CB 2.565 40.352 38.000 -0.355 0.000 1.239 17 I HN 0.454 nan 8.210 nan 0.000 0.421 18 T N 6.169 120.701 114.554 -0.036 0.000 2.786 18 T HA 0.585 4.935 4.350 0.000 0.000 0.283 18 T C -0.222 174.571 174.700 0.155 0.000 0.992 18 T CA -0.323 61.805 62.100 0.047 0.000 0.954 18 T CB 0.847 69.730 68.868 0.025 0.000 0.934 18 T HN 0.241 nan 8.240 nan 0.000 0.440 19 I N 2.751 123.474 120.570 0.256 0.000 2.331 19 I HA 0.508 4.678 4.170 0.000 0.000 0.292 19 I C 0.850 177.105 176.117 0.231 0.000 0.998 19 I CA -1.058 60.405 61.300 0.272 0.000 1.267 19 I CB 1.242 39.453 38.000 0.353 0.000 1.386 19 I HN 0.621 nan 8.210 nan 0.000 0.476 20 A N 4.547 127.478 122.820 0.184 0.000 2.462 20 A HA 0.443 4.763 4.320 0.000 0.000 0.243 20 A C 1.366 179.042 177.584 0.153 0.000 1.076 20 A CA 0.299 52.427 52.037 0.151 0.000 0.773 20 A CB 0.553 19.634 19.000 0.136 0.000 1.010 20 A HN 0.978 nan 8.150 nan 0.000 0.493 21 A N 1.688 124.589 122.820 0.135 0.000 1.948 21 A HA -0.207 4.114 4.320 0.000 0.000 0.220 21 A C 1.715 179.364 177.584 0.107 0.000 1.177 21 A CA 2.091 54.206 52.037 0.130 0.000 0.636 21 A CB -0.553 18.505 19.000 0.096 0.000 0.815 21 A HN 0.946 nan 8.150 nan 0.000 0.449 22 D N -0.642 119.812 120.400 0.090 0.000 2.224 22 D HA -0.057 4.583 4.640 0.000 0.000 0.205 22 D C 1.720 178.067 176.300 0.078 0.000 0.965 22 D CA 1.390 55.435 54.000 0.075 0.000 0.852 22 D CB -0.510 40.328 40.800 0.064 0.000 0.947 22 D HN 0.338 nan 8.370 nan 0.000 0.494 23 S N 0.441 116.199 115.700 0.096 0.000 2.387 23 S HA 0.029 4.499 4.470 0.000 0.000 0.226 23 S C 2.203 176.847 174.600 0.074 0.000 1.026 23 S CA 0.325 58.578 58.200 0.089 0.000 0.972 23 S CB -0.103 63.163 63.200 0.110 0.000 0.814 23 S HN 0.299 nan 8.310 nan 0.000 0.477 24 I N 1.176 121.800 120.570 0.089 0.000 2.202 24 I HA -0.140 4.030 4.170 0.000 0.000 0.242 24 I C 2.663 178.807 176.117 0.045 0.000 1.091 24 I CA 1.167 62.507 61.300 0.067 0.000 1.368 24 I CB -0.284 37.781 38.000 0.108 0.000 1.058 24 I HN 0.190 nan 8.210 nan 0.000 0.410 25 E N 0.767 121.004 120.200 0.061 0.000 2.110 25 E HA -0.164 4.187 4.350 0.000 0.000 0.193 25 E C 2.113 178.732 176.600 0.032 0.000 0.988 25 E CA 1.586 58.015 56.400 0.047 0.000 0.804 25 E CB -0.227 29.505 29.700 0.053 0.000 0.745 25 E HN 0.326 nan 8.360 nan 0.000 0.458 26 T N -0.108 114.467 114.554 0.035 0.000 2.821 26 T HA -0.095 4.255 4.350 0.000 0.000 0.267 26 T C 1.782 176.491 174.700 0.016 0.000 1.046 26 T CA 1.274 63.390 62.100 0.026 0.000 1.139 26 T CB -0.319 68.568 68.868 0.032 0.000 0.871 26 T HN 0.297 nan 8.240 nan 0.000 0.454 27 A N 0.954 123.782 122.820 0.014 0.000 1.898 27 A HA 0.002 4.322 4.320 0.000 0.000 0.216 27 A C 2.560 180.137 177.584 -0.011 0.000 1.181 27 A CA 1.096 53.133 52.037 -0.001 0.000 0.620 27 A CB -0.940 18.058 19.000 -0.004 0.000 0.819 27 A HN 0.340 nan 8.150 nan 0.000 0.442 28 V N 0.328 120.235 119.914 -0.011 0.000 2.407 28 V HA -0.265 3.855 4.120 0.000 0.000 0.248 28 V C 2.512 178.602 176.094 -0.006 0.000 1.055 28 V CA 2.351 64.641 62.300 -0.017 0.000 1.049 28 V CB -0.646 31.169 31.823 -0.013 0.000 0.662 28 V HN 0.658 nan 8.190 nan 0.000 0.455 29 K N 0.763 121.165 120.400 0.002 0.000 2.002 29 K HA -0.210 4.110 4.320 0.000 0.000 0.209 29 K C 2.435 179.034 176.600 -0.002 0.000 1.048 29 K CA 1.998 58.287 56.287 0.004 0.000 0.930 29 K CB -0.256 32.249 32.500 0.009 0.000 0.714 29 K HN 0.622 nan 8.250 nan 0.000 0.438 30 S N 0.113 115.810 115.700 -0.004 0.000 2.402 30 S HA -0.158 4.313 4.470 0.000 0.000 0.229 30 S C 1.921 176.511 174.600 -0.016 0.000 1.021 30 S CA 1.300 59.495 58.200 -0.008 0.000 0.974 30 S CB -0.131 63.065 63.200 -0.007 0.000 0.800 30 S HN 0.419 nan 8.310 nan 0.000 0.484 31 E N 1.011 121.199 120.200 -0.020 0.000 2.106 31 E HA -0.021 4.330 4.350 0.000 0.000 0.192 31 E C 1.809 178.390 176.600 -0.032 0.000 0.984 31 E CA 0.725 57.107 56.400 -0.030 0.000 0.806 31 E CB -0.460 29.218 29.700 -0.035 0.000 0.750 31 E HN 0.381 nan 8.360 nan 0.000 0.458 32 L N 0.250 121.462 121.223 -0.019 0.000 2.141 32 L HA -0.091 4.250 4.340 0.000 0.000 0.209 32 L C 2.523 179.382 176.870 -0.017 0.000 1.094 32 L CA 1.558 56.392 54.840 -0.010 0.000 0.763 32 L CB -0.732 41.333 42.059 0.010 0.000 0.908 32 L HN 0.364 nan 8.230 nan 0.000 0.437 33 V N -3.111 116.793 119.914 -0.016 0.000 2.548 33 V HA -0.133 3.987 4.120 0.000 0.000 0.249 33 V C 2.236 178.313 176.094 -0.027 0.000 1.055 33 V CA 1.626 63.916 62.300 -0.017 0.000 1.065 33 V CB -0.758 31.058 31.823 -0.012 0.000 0.681 33 V HN 0.383 nan 8.190 nan 0.000 0.462 34 N N 1.008 119.688 118.700 -0.034 0.000 2.171 34 N HA -0.034 4.706 4.740 0.000 0.000 0.184 34 N C 1.820 177.290 175.510 -0.067 0.000 1.021 34 N CA 1.675 54.699 53.050 -0.043 0.000 0.854 34 N CB -0.434 38.027 38.487 -0.043 0.000 0.994 34 N HN 0.478 nan 8.380 nan 0.000 0.426 35 V N 1.601 121.463 119.914 -0.087 0.000 2.515 35 V HA -0.126 3.994 4.120 0.000 0.000 0.250 35 V C 2.311 178.320 176.094 -0.142 0.000 1.058 35 V CA 1.549 63.758 62.300 -0.153 0.000 1.064 35 V CB -0.858 30.846 31.823 -0.199 0.000 0.675 35 V HN 0.264 nan 8.190 nan 0.000 0.461 36 A N -0.198 122.577 122.820 -0.075 0.000 2.019 36 A HA -0.204 4.116 4.320 0.000 0.000 0.219 36 A C 2.226 179.789 177.584 -0.036 0.000 1.164 36 A CA 1.567 53.579 52.037 -0.042 0.000 0.644 36 A CB -0.370 18.620 19.000 -0.017 0.000 0.805 36 A HN 0.565 nan 8.150 nan 0.000 0.449 37 K N -0.261 120.114 120.400 -0.040 0.000 2.288 37 K HA -0.060 4.260 4.320 0.000 0.000 0.201 37 K C 1.506 178.086 176.600 -0.033 0.000 1.048 37 K CA 1.257 57.527 56.287 -0.027 0.000 0.956 37 K CB -0.038 32.447 32.500 -0.026 0.000 0.746 37 K HN 0.443 nan 8.250 nan 0.000 0.461 38 K N 0.725 121.088 120.400 -0.062 0.000 2.356 38 K HA 0.031 4.352 4.320 0.000 0.000 0.195 38 K C 0.554 177.118 176.600 -0.059 0.000 1.037 38 K CA 0.113 56.358 56.287 -0.068 0.000 1.014 38 K CB 0.620 33.056 32.500 -0.107 0.000 0.815 38 K HN 0.007 nan 8.250 nan 0.000 0.507 39 V N 0.015 119.897 119.914 -0.054 0.000 2.509 39 V HA 0.418 4.538 4.120 0.000 0.000 0.284 39 V C -0.451 175.660 176.094 0.028 0.000 1.047 39 V CA -0.897 61.396 62.300 -0.010 0.000 0.952 39 V CB 1.381 33.216 31.823 0.020 0.000 0.988 39 V HN 0.110 nan 8.190 nan 0.000 0.469 40 R N 4.381 124.907 120.500 0.043 0.000 2.621 40 R HA 0.756 5.096 4.340 0.000 0.000 0.292 40 R C -1.703 174.636 176.300 0.065 0.000 0.969 40 R CA -0.894 55.239 56.100 0.056 0.000 0.887 40 R CB 1.947 32.273 30.300 0.044 0.000 1.180 40 R HN 0.914 nan 8.270 nan 0.000 0.450 41 I N 3.988 124.605 120.570 0.079 0.000 2.500 41 I HA 0.066 4.236 4.170 0.000 0.000 0.286 41 I C 0.623 176.792 176.117 0.086 0.000 1.063 41 I CA -0.596 60.749 61.300 0.074 0.000 1.062 41 I CB 1.917 39.959 38.000 0.069 0.000 1.223 41 I HN 0.794 nan 8.210 nan 0.000 0.435 42 D N 5.120 125.558 120.400 0.063 0.000 3.866 42 D HA -0.288 4.352 4.640 0.000 0.000 0.210 42 D C 1.989 178.334 176.300 0.075 0.000 1.279 42 D CA 2.577 56.609 54.000 0.055 0.000 0.868 42 D CB -0.022 40.802 40.800 0.040 0.000 0.938 42 D HN 0.805 nan 8.370 nan 0.000 0.571 43 G N -2.101 106.761 108.800 0.104 0.000 2.564 43 G HA2 0.038 3.998 3.960 0.000 0.000 0.216 43 G HA3 0.038 3.998 3.960 0.000 0.000 0.216 43 G C 0.461 175.537 174.900 0.293 0.000 1.124 43 G CA 0.672 45.866 45.100 0.157 0.000 0.764 43 G HN 0.364 nan 8.290 nan 0.000 0.550 44 F N -1.329 118.625 119.950 0.007 0.000 2.779 44 F HA 0.457 4.984 4.527 0.000 0.000 0.316 44 F C -0.600 175.203 175.800 0.005 0.000 1.164 44 F CA -1.452 56.551 58.000 0.006 0.000 0.924 44 F CB 1.114 40.118 39.000 0.007 0.000 1.348 44 F HN -0.093 nan 8.300 nan 0.000 0.467 45 R N 2.292 122.861 120.500 0.115 0.000 2.441 45 R HA 0.283 4.623 4.340 0.000 0.000 0.284 45 R C -0.485 175.905 176.300 0.149 0.000 1.070 45 R CA -0.764 55.381 56.100 0.076 0.000 1.047 45 R CB 0.574 30.871 30.300 -0.005 0.000 1.016 45 R HN 0.688 nan 8.270 nan 0.000 0.477 46 K N 0.831 121.280 120.400 0.083 0.000 2.548 46 K HA -0.126 4.194 4.320 0.000 0.000 0.277 46 K C 0.701 177.343 176.600 0.069 0.000 1.001 46 K CA 1.862 58.189 56.287 0.066 0.000 1.102 46 K CB -0.225 32.295 32.500 0.034 0.000 0.848 46 K HN 0.892 nan 8.250 nan 0.000 0.487 47 G N 3.554 112.387 108.800 0.055 0.000 2.213 47 G HA2 -0.229 3.731 3.960 0.000 0.000 0.236 47 G HA3 -0.229 3.731 3.960 0.000 0.000 0.236 47 G C 0.458 175.382 174.900 0.040 0.000 0.991 47 G CA 0.370 45.493 45.100 0.038 0.000 0.629 47 G HN 0.591 nan 8.290 nan 0.000 0.517 48 K N 0.823 121.268 120.400 0.075 0.000 2.500 48 K HA 0.543 4.863 4.320 0.000 0.000 0.206 48 K C 0.756 177.280 176.600 -0.128 0.000 1.034 48 K CA -0.053 56.236 56.287 0.002 0.000 1.179 48 K CB 0.627 33.211 32.500 0.139 0.000 0.884 48 K HN 0.322 nan 8.250 nan 0.000 0.493 49 V N 2.737 122.620 119.914 -0.052 0.000 2.555 49 V HA 0.121 4.241 4.120 0.000 0.000 0.286 49 V C -1.614 174.439 176.094 -0.069 0.000 1.044 49 V CA -1.455 60.810 62.300 -0.058 0.000 1.026 49 V CB 0.438 32.265 31.823 0.008 0.000 0.981 49 V HN 0.242 nan 8.190 nan 0.000 0.480 53 I N 1.384 121.952 120.570 -0.003 0.000 2.286 53 I HA -0.124 4.046 4.170 0.000 0.000 0.245 53 I C 2.042 178.172 176.117 0.022 0.000 1.104 53 I CA 1.093 62.393 61.300 -0.001 0.000 1.397 53 I CB -0.022 37.980 38.000 0.002 0.000 1.072 53 I HN -0.045 nan 8.210 nan 0.000 0.417 54 V N 1.128 121.082 119.914 0.067 0.000 2.358 54 V HA -0.241 3.880 4.120 0.000 0.000 0.246 54 V C 2.703 178.877 176.094 0.133 0.000 1.047 54 V CA 1.896 64.296 62.300 0.167 0.000 1.035 54 V CB -0.976 30.927 31.823 0.133 0.000 0.658 54 V HN 0.459 nan 8.190 nan 0.000 0.452 55 A N -0.685 122.172 122.820 0.061 0.000 1.898 55 A HA -0.277 4.044 4.320 0.000 0.000 0.216 55 A C 2.275 179.864 177.584 0.007 0.000 1.181 55 A CA 1.951 54.012 52.037 0.039 0.000 0.620 55 A CB -0.515 18.498 19.000 0.022 0.000 0.819 55 A HN 0.584 nan 8.150 nan 0.000 0.442 56 Q N -0.575 119.216 119.800 -0.015 0.000 2.084 56 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 56 Q C 2.323 178.263 176.000 -0.100 0.000 0.978 56 Q CA 1.892 57.667 55.803 -0.045 0.000 0.844 56 Q CB -0.113 28.598 28.738 -0.045 0.000 0.898 56 Q HN 0.687 nan 8.270 nan 0.000 0.426 57 R N -1.380 119.017 120.500 -0.170 0.000 2.080 57 R HA -0.067 4.273 4.340 0.000 0.000 0.222 57 R C 1.012 176.994 176.300 -0.530 0.000 1.107 57 R CA 1.135 56.998 56.100 -0.396 0.000 0.980 57 R CB 0.111 30.066 30.300 -0.574 0.000 0.879 57 R HN 0.302 nan 8.270 nan 0.000 0.439 58 Y N -1.242 119.047 120.300 -0.019 0.000 2.481 58 Y HA 0.361 4.911 4.550 0.000 0.000 0.247 58 Y C 1.943 177.826 175.900 -0.030 0.000 1.151 58 Y CA -0.029 58.057 58.100 -0.024 0.000 1.238 58 Y CB 0.636 39.082 38.460 -0.024 0.000 1.179 58 Y HN 0.194 nan 8.280 nan 0.000 0.524 59 G N 0.787 109.630 108.800 0.072 0.000 2.476 59 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 59 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 59 G C 1.885 176.791 174.900 0.010 0.000 1.164 59 G CA 1.235 46.358 45.100 0.037 0.000 0.768 59 G HN 0.436 nan 8.290 nan 0.000 0.560 60 A N 0.618 123.436 122.820 -0.003 0.000 1.902 60 A HA 0.026 4.347 4.320 0.000 0.000 0.217 60 A C 2.731 180.295 177.584 -0.034 0.000 1.181 60 A CA 2.296 54.321 52.037 -0.020 0.000 0.623 60 A CB -0.618 18.371 19.000 -0.019 0.000 0.818 60 A HN 0.330 nan 8.150 nan 0.000 0.443 61 S N -0.416 115.282 115.700 -0.004 0.000 2.368 61 S HA -0.118 4.352 4.470 0.000 0.000 0.225 61 S C 1.864 176.450 174.600 -0.024 0.000 1.030 61 S CA 1.423 59.621 58.200 -0.002 0.000 0.999 61 S CB -0.465 62.769 63.200 0.056 0.000 0.844 61 S HN 0.324 nan 8.310 nan 0.000 0.459 62 V N 1.840 121.753 119.914 -0.002 0.000 2.427 62 V HA -0.118 4.002 4.120 0.000 0.000 0.248 62 V C 2.473 178.520 176.094 -0.078 0.000 1.051 62 V CA 1.679 63.961 62.300 -0.030 0.000 1.048 62 V CB -0.600 31.223 31.823 -0.001 0.000 0.666 62 V HN 0.372 nan 8.190 nan 0.000 0.456 63 R N -0.368 120.075 120.500 -0.095 0.000 2.092 63 R HA -0.187 4.153 4.340 0.000 0.000 0.231 63 R C 2.376 178.517 176.300 -0.266 0.000 1.119 63 R CA 1.681 57.679 56.100 -0.171 0.000 0.970 63 R CB -0.169 30.036 30.300 -0.158 0.000 0.864 63 R HN 0.571 nan 8.270 nan 0.000 0.440 64 Q N 0.264 119.933 119.800 -0.218 0.000 2.046 64 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 64 Q C 1.780 177.654 176.000 -0.209 0.000 0.975 64 Q CA 1.892 57.552 55.803 -0.238 0.000 0.836 64 Q CB -0.148 28.496 28.738 -0.158 0.000 0.896 64 Q HN 0.420 nan 8.270 nan 0.000 0.428 65 D N -0.558 119.753 120.400 -0.149 0.000 2.092 65 D HA -0.171 4.469 4.640 0.000 0.000 0.193 65 D C 1.843 178.056 176.300 -0.145 0.000 0.994 65 D CA 1.623 55.546 54.000 -0.128 0.000 0.828 65 D CB 0.031 40.777 40.800 -0.090 0.000 0.963 65 D HN 0.156 nan 8.370 nan 0.000 0.450 66 V N 1.250 121.077 119.914 -0.145 0.000 2.287 66 V HA -0.250 3.870 4.120 0.000 0.000 0.248 66 V C 2.883 178.870 176.094 -0.180 0.000 1.053 66 V CA 1.276 63.494 62.300 -0.137 0.000 1.027 66 V CB -0.575 31.178 31.823 -0.117 0.000 0.646 66 V HN 0.265 nan 8.190 nan 0.000 0.447 67 L N 0.249 121.305 121.223 -0.278 0.000 1.971 67 L HA -0.163 4.178 4.340 0.000 0.000 0.215 67 L C 2.704 179.402 176.870 -0.287 0.000 1.072 67 L CA 2.069 56.692 54.840 -0.362 0.000 0.758 67 L CB -1.308 40.382 42.059 -0.615 0.000 0.889 67 L HN 0.473 nan 8.230 nan 0.000 0.433 68 G N -0.509 108.128 108.800 -0.272 0.000 2.469 68 G HA2 -0.390 3.570 3.960 0.000 0.000 0.219 68 G HA3 -0.390 3.570 3.960 0.000 0.000 0.219 68 G C 1.196 175.962 174.900 -0.224 0.000 1.150 68 G CA 1.295 46.240 45.100 -0.259 0.000 0.763 68 G HN 0.444 nan 8.290 nan 0.000 0.561 69 D N -0.275 120.028 120.400 -0.161 0.000 2.117 69 D HA -0.030 4.610 4.640 0.000 0.000 0.197 69 D C 1.676 177.937 176.300 -0.065 0.000 0.987 69 D CA 0.210 54.147 54.000 -0.106 0.000 0.829 69 D CB -0.177 40.575 40.800 -0.080 0.000 0.961 69 D HN 0.279 nan 8.370 nan 0.000 0.460 73 R N 2.034 122.625 120.500 0.151 0.000 2.081 73 R HA 0.076 4.416 4.340 0.000 0.000 0.235 73 R C 1.459 177.855 176.300 0.159 0.000 1.131 73 R CA 1.342 57.517 56.100 0.125 0.000 0.960 73 R CB -0.387 29.956 30.300 0.071 0.000 0.856 73 R HN 0.377 nan 8.270 nan 0.000 0.436 74 N N 0.196 119.031 118.700 0.225 0.000 2.244 74 N HA -0.156 4.584 4.740 0.000 0.000 0.183 74 N C 1.572 177.249 175.510 0.279 0.000 1.016 74 N CA 0.876 54.071 53.050 0.241 0.000 0.866 74 N CB -0.173 38.507 38.487 0.321 0.000 0.980 74 N HN 0.108 nan 8.380 nan 0.000 0.430 75 F N 2.070 122.161 119.950 0.236 0.000 2.113 75 F HA 0.017 4.544 4.527 0.000 0.000 0.297 75 F C 2.168 178.010 175.800 0.069 0.000 1.103 75 F CA 0.864 58.966 58.000 0.170 0.000 1.248 75 F CB -0.479 38.665 39.000 0.240 0.000 0.999 75 F HN -0.131 nan 8.300 nan 0.000 0.475 76 I N 0.377 120.935 120.570 -0.021 0.000 2.208 76 I HA -0.319 3.851 4.170 0.000 0.000 0.245 76 I C 2.047 178.070 176.117 -0.158 0.000 1.097 76 I CA 1.621 62.824 61.300 -0.160 0.000 1.363 76 I CB -0.586 37.420 38.000 0.011 0.000 1.051 76 I HN 0.127 nan 8.210 nan 0.000 0.413 77 D N 0.980 121.344 120.400 -0.060 0.000 2.117 77 D HA -0.139 4.502 4.640 0.000 0.000 0.197 77 D C 2.271 178.519 176.300 -0.087 0.000 0.987 77 D CA 1.542 55.510 54.000 -0.053 0.000 0.829 77 D CB -0.164 40.631 40.800 -0.009 0.000 0.961 77 D HN 0.356 nan 8.370 nan 0.000 0.460 78 A N 1.469 124.229 122.820 -0.101 0.000 1.902 78 A HA -0.154 4.167 4.320 0.000 0.000 0.217 78 A C 2.343 179.826 177.584 -0.167 0.000 1.181 78 A CA 1.456 53.431 52.037 -0.103 0.000 0.623 78 A CB -0.850 18.118 19.000 -0.053 0.000 0.818 78 A HN 0.432 nan 8.150 nan 0.000 0.443 79 I N -3.157 117.212 120.570 -0.335 0.000 2.546 79 I HA -0.058 4.112 4.170 0.000 0.000 0.255 79 I C 2.059 178.069 176.117 -0.179 0.000 1.163 79 I CA 1.046 62.159 61.300 -0.312 0.000 1.457 79 I CB -0.338 37.326 38.000 -0.559 0.000 1.092 79 I HN 0.206 nan 8.210 nan 0.000 0.434 80 I N 1.575 122.050 120.570 -0.157 0.000 2.233 80 I HA -0.181 3.989 4.170 0.000 0.000 0.243 80 I C 2.590 178.669 176.117 -0.064 0.000 1.093 80 I CA 1.429 62.673 61.300 -0.094 0.000 1.380 80 I CB -0.280 37.674 38.000 -0.078 0.000 1.067 80 I HN 0.163 nan 8.210 nan 0.000 0.413 81 K N 0.471 120.835 120.400 -0.061 0.000 2.057 81 K HA -0.120 4.200 4.320 0.000 0.000 0.206 81 K C 1.669 178.252 176.600 -0.029 0.000 1.050 81 K CA 0.986 57.251 56.287 -0.037 0.000 0.935 81 K CB -0.003 32.478 32.500 -0.031 0.000 0.715 81 K HN 0.209 nan 8.250 nan 0.000 0.439 82 E N 0.809 120.988 120.200 -0.035 0.000 2.489 82 E HA -0.005 4.345 4.350 0.000 0.000 0.193 82 E C -0.393 176.202 176.600 -0.008 0.000 1.057 82 E CA 0.179 56.570 56.400 -0.014 0.000 0.866 82 E CB 0.262 29.959 29.700 -0.004 0.000 0.916 82 E HN 0.177 nan 8.360 nan 0.000 0.500 83 K N 0.656 121.042 120.400 -0.023 0.000 3.150 83 K HA -0.183 4.137 4.320 0.000 0.000 0.267 83 K C -0.300 176.305 176.600 0.008 0.000 1.028 83 K CA 0.438 56.718 56.287 -0.012 0.000 0.753 83 K CB -1.852 30.647 32.500 -0.002 0.000 1.288 83 K HN 0.210 nan 8.250 nan 0.000 0.473 84 I N 0.848 121.416 120.570 -0.004 0.000 2.359 84 I HA 0.137 4.308 4.170 0.000 0.000 0.294 84 I C 0.126 176.253 176.117 0.018 0.000 0.987 84 I CA -0.659 60.670 61.300 0.048 0.000 1.225 84 I CB 1.511 39.566 38.000 0.091 0.000 1.366 84 I HN 0.135 nan 8.210 nan 0.000 0.466 85 N N 7.265 126.024 118.700 0.099 0.000 2.706 85 N HA 0.327 5.067 4.740 0.000 0.000 0.240 85 N C -2.691 172.932 175.510 0.188 0.000 1.039 85 N CA -1.402 51.724 53.050 0.127 0.000 0.888 85 N CB 1.022 39.612 38.487 0.172 0.000 1.128 85 N HN 0.278 nan 8.380 nan 0.000 0.512 86 P HA 0.088 nan 4.420 nan 0.000 0.269 86 P C -0.935 176.357 177.300 -0.015 0.000 1.209 86 P CA -0.245 62.872 63.100 0.028 0.000 0.776 86 P CB 0.775 32.333 31.700 -0.236 0.000 0.876 87 A N 2.599 125.292 122.820 -0.212 0.000 2.303 87 A HA 0.724 5.044 4.320 0.000 0.000 0.320 87 A C 0.615 178.092 177.584 -0.179 0.000 1.192 87 A CA 0.194 51.866 52.037 -0.608 0.000 0.821 87 A CB 0.048 18.449 19.000 -0.997 0.000 1.188 87 A HN 0.804 nan 8.150 nan 0.000 0.492 88 G N 0.875 109.641 108.800 -0.057 0.000 2.598 88 G HA2 0.329 4.289 3.960 0.000 0.000 0.244 88 G HA3 0.329 4.289 3.960 0.000 0.000 0.244 88 G C 0.374 175.298 174.900 0.039 0.000 1.302 88 G CA -0.058 45.050 45.100 0.014 0.000 0.903 88 G HN 2.356 nan 8.290 nan 0.000 0.575 89 A N 1.640 124.487 122.820 0.045 0.000 2.276 89 A HA 0.757 5.077 4.320 0.000 0.000 0.300 89 A C -0.880 176.736 177.584 0.053 0.000 1.235 89 A CA -0.305 51.766 52.037 0.057 0.000 0.867 89 A CB 0.336 19.371 19.000 0.059 0.000 1.137 89 A HN 0.883 nan 8.150 nan 0.000 0.527 90 P HA 0.295 nan 4.420 nan 0.000 0.274 90 P C -0.520 176.751 177.300 -0.048 0.000 1.237 90 P CA -0.007 63.075 63.100 -0.030 0.000 0.793 90 P CB 0.735 32.262 31.700 -0.289 0.000 0.977 91 T N 1.619 116.133 114.554 -0.067 0.000 2.758 91 T HA 0.316 4.666 4.350 0.000 0.000 0.285 91 T C -0.454 174.187 174.700 -0.098 0.000 0.981 91 T CA -0.054 62.039 62.100 -0.013 0.000 0.965 91 T CB 0.012 68.888 68.868 0.014 0.000 0.927 91 T HN 0.162 nan 8.240 nan 0.000 0.448 92 Y N 1.781 122.061 120.300 -0.033 0.000 2.336 92 Y HA 0.412 4.963 4.550 0.001 0.000 0.335 92 Y C 0.342 176.270 175.900 0.047 0.000 1.046 92 Y CA -0.714 57.387 58.100 0.002 0.000 1.198 92 Y CB 0.919 39.367 38.460 -0.019 0.000 1.182 92 Y HN 0.300 nan 8.280 nan 0.000 0.502 93 V N 6.445 126.472 119.914 0.189 0.000 2.250 93 V HA 0.239 4.359 4.120 0.000 0.000 0.268 93 V C -2.200 174.017 176.094 0.206 0.000 1.043 93 V CA -1.965 60.423 62.300 0.147 0.000 0.814 93 V CB 0.331 32.195 31.823 0.069 0.000 1.072 93 V HN 0.604 nan 8.190 nan 0.000 0.451 94 P HA 0.242 nan 4.420 nan 0.000 0.271 94 P C 0.379 177.816 177.300 0.227 0.000 1.216 94 P CA 0.413 63.706 63.100 0.321 0.000 0.776 94 P CB 1.675 33.592 31.700 0.362 0.000 0.881 95 G N 1.492 110.368 108.800 0.126 0.000 2.543 95 G HA2 0.212 4.172 3.960 0.000 0.000 0.290 95 G HA3 0.212 4.172 3.960 0.000 0.000 0.290 95 G C -0.567 174.511 174.900 0.297 0.000 1.310 95 G CA -0.552 44.590 45.100 0.070 0.000 1.025 95 G HN 0.631 nan 8.290 nan 0.000 0.502 96 E N -1.119 119.216 120.200 0.225 0.000 2.373 96 E HA 0.159 4.509 4.350 0.000 0.000 0.267 96 E C -1.370 175.491 176.600 0.435 0.000 1.032 96 E CA -0.480 56.081 56.400 0.269 0.000 0.889 96 E CB 0.613 30.395 29.700 0.136 0.000 0.984 96 E HN 0.357 nan 8.360 nan 0.000 0.425 97 Y N 3.789 124.256 120.300 0.279 0.000 2.328 97 Y HA 0.330 4.880 4.550 0.000 0.000 0.337 97 Y C -1.087 174.881 175.900 0.112 0.000 1.008 97 Y CA -0.681 57.548 58.100 0.216 0.000 1.129 97 Y CB 0.961 39.358 38.460 -0.105 0.000 1.185 97 Y HN 0.373 nan 8.280 nan 0.000 0.476 98 K N 6.588 126.570 120.400 -0.697 0.000 2.307 98 K HA 0.317 4.637 4.320 0.000 0.000 0.263 98 K C -1.317 174.758 176.600 -0.874 0.000 0.973 98 K CA -0.988 54.971 56.287 -0.547 0.000 0.846 98 K CB 1.486 33.848 32.500 -0.230 0.000 1.100 98 K HN 0.639 nan 8.250 nan 0.000 0.438 99 L N 2.886 123.778 121.223 -0.553 0.000 2.667 99 L HA 0.028 4.369 4.340 0.000 0.000 0.278 99 L C 1.116 177.908 176.870 -0.130 0.000 1.217 99 L CA 1.887 56.583 54.840 -0.240 0.000 0.935 99 L CB -0.418 41.629 42.059 -0.020 0.000 1.193 99 L HN 0.953 nan 8.230 nan 0.000 0.493 100 G N 2.666 111.461 108.800 -0.008 0.000 2.162 100 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 100 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 100 G C 0.283 175.186 174.900 0.005 0.000 0.976 100 G CA 0.476 45.591 45.100 0.025 0.000 0.655 100 G HN 0.645 nan 8.290 nan 0.000 0.533 101 E N 0.071 120.242 120.200 -0.049 0.000 2.299 101 E HA 0.442 4.792 4.350 0.000 0.000 0.260 101 E C -0.776 175.874 176.600 0.085 0.000 0.944 101 E CA -1.128 55.266 56.400 -0.009 0.000 0.815 101 E CB 0.914 30.576 29.700 -0.063 0.000 1.252 101 E HN 0.138 nan 8.360 nan 0.000 0.418 102 D N 0.600 121.062 120.400 0.102 0.000 2.400 102 D HA 0.102 4.742 4.640 0.000 0.000 0.238 102 D C -0.997 175.460 176.300 0.260 0.000 1.157 102 D CA 0.559 54.660 54.000 0.169 0.000 0.889 102 D CB 0.329 41.195 40.800 0.110 0.000 1.199 102 D HN 0.145 nan 8.370 nan 0.000 0.436 103 F N 0.767 120.819 119.950 0.169 0.000 2.493 103 F HA 0.334 4.862 4.527 0.000 0.000 0.329 103 F C -0.541 175.406 175.800 0.245 0.000 1.126 103 F CA -0.409 57.726 58.000 0.225 0.000 0.937 103 F CB 1.573 40.767 39.000 0.324 0.000 1.146 103 F HN 0.010 nan 8.300 nan 0.000 0.442 104 T N 6.587 120.786 114.554 -0.592 0.000 2.856 104 T HA 0.599 4.949 4.350 0.000 0.000 0.283 104 T C -1.428 172.940 174.700 -0.554 0.000 1.008 104 T CA -0.370 61.481 62.100 -0.414 0.000 0.997 104 T CB 1.296 70.035 68.868 -0.215 0.000 0.992 104 T HN 0.568 nan 8.240 nan 0.000 0.454 105 Y N -1.028 119.036 120.300 -0.393 0.000 2.670 105 Y HA 0.829 5.379 4.550 0.000 0.000 0.334 105 Y C -0.846 175.012 175.900 -0.071 0.000 1.185 105 Y CA -1.187 56.784 58.100 -0.215 0.000 1.053 105 Y CB 1.026 39.446 38.460 -0.068 0.000 1.298 105 Y HN 0.499 nan 8.280 nan 0.000 0.459 106 S N 0.550 116.241 115.700 -0.015 0.000 2.599 106 S HA 0.808 5.279 4.470 0.000 0.000 0.294 106 S C -1.504 173.077 174.600 -0.031 0.000 1.094 106 S CA -0.813 57.325 58.200 -0.103 0.000 0.931 106 S CB 2.085 65.245 63.200 -0.067 0.000 1.093 106 S HN 0.592 nan 8.310 nan 0.000 0.488 107 V N 2.029 121.876 119.914 -0.112 0.000 2.577 107 V HA 0.463 4.583 4.120 0.000 0.000 0.303 107 V C -0.662 175.414 176.094 -0.031 0.000 1.042 107 V CA -0.698 61.443 62.300 -0.266 0.000 0.872 107 V CB 1.712 33.084 31.823 -0.752 0.000 0.998 107 V HN 0.851 nan 8.190 nan 0.000 0.423 108 E N 4.794 124.969 120.200 -0.042 0.000 2.183 108 E HA 0.813 5.163 4.350 0.000 0.000 0.271 108 E C -1.271 175.378 176.600 0.081 0.000 0.919 108 E CA -0.447 55.917 56.400 -0.060 0.000 0.781 108 E CB 2.538 32.187 29.700 -0.084 0.000 1.140 108 E HN 0.622 nan 8.360 nan 0.000 0.402 109 F N -1.144 118.764 119.950 -0.069 0.000 2.807 109 F HA 0.437 4.964 4.527 0.000 0.000 0.316 109 F C -1.071 174.703 175.800 -0.044 0.000 1.162 109 F CA -1.260 56.708 58.000 -0.053 0.000 0.910 109 F CB 0.950 39.937 39.000 -0.021 0.000 1.314 109 F HN 0.074 nan 8.300 nan 0.000 0.454 110 E N 1.653 121.918 120.200 0.108 0.000 2.214 110 E HA 0.587 4.937 4.350 0.000 0.000 0.274 110 E C -0.532 176.134 176.600 0.110 0.000 0.977 110 E CA -0.805 55.595 56.400 0.001 0.000 0.827 110 E CB 2.671 32.342 29.700 -0.048 0.000 1.130 110 E HN 0.692 nan 8.360 nan 0.000 0.394 111 V N -0.624 119.323 119.914 0.054 0.000 3.093 111 V HA 0.465 4.586 4.120 0.000 0.000 0.320 111 V C -0.496 175.580 176.094 -0.030 0.000 1.093 111 V CA -0.934 61.423 62.300 0.094 0.000 1.016 111 V CB 0.558 32.479 31.823 0.163 0.000 1.096 111 V HN 0.504 nan 8.190 nan 0.000 0.452 112 Y N 2.390 122.741 120.300 0.084 0.000 2.319 112 Y HA 0.492 5.042 4.550 0.000 0.000 0.328 112 Y C -1.484 174.440 175.900 0.041 0.000 1.133 112 Y CA -1.413 56.720 58.100 0.054 0.000 1.265 112 Y CB 0.748 39.233 38.460 0.042 0.000 1.218 112 Y HN 0.586 nan 8.280 nan 0.000 0.508 113 P HA 0.011 nan 4.420 nan 0.000 0.273 113 P C -0.704 176.661 177.300 0.109 0.000 1.250 113 P CA -0.391 62.775 63.100 0.110 0.000 0.793 113 P CB 0.844 32.593 31.700 0.082 0.000 1.011 114 E N 0.127 120.368 120.200 0.069 0.000 2.415 114 E HA 0.025 4.375 4.350 0.000 0.000 0.263 114 E C -0.114 176.511 176.600 0.041 0.000 0.995 114 E CA -0.157 56.273 56.400 0.050 0.000 0.915 114 E CB 0.578 30.299 29.700 0.034 0.000 0.951 114 E HN 0.189 nan 8.360 nan 0.000 0.449 115 V N 3.990 123.920 119.914 0.026 0.000 2.475 115 V HA -0.095 4.025 4.120 0.000 0.000 0.292 115 V C 0.259 176.360 176.094 0.012 0.000 1.003 115 V CA 0.592 62.899 62.300 0.012 0.000 1.120 115 V CB 0.124 31.939 31.823 -0.012 0.000 0.937 115 V HN 0.587 nan 8.190 nan 0.000 0.476 116 E N 6.066 126.275 120.200 0.016 0.000 2.156 116 E HA 0.615 4.965 4.350 0.000 0.000 0.279 116 E C -0.851 175.754 176.600 0.009 0.000 0.965 116 E CA -0.616 55.791 56.400 0.013 0.000 0.789 116 E CB 1.281 30.991 29.700 0.017 0.000 1.098 116 E HN 0.795 nan 8.360 nan 0.000 0.397 117 L N 0.000 121.226 121.223 0.006 0.000 2.949 117 L HA 0.000 4.340 4.340 0.000 0.000 0.249 117 L CA 0.000 54.842 54.840 0.003 0.000 0.813 117 L CB 0.000 42.059 42.059 0.000 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502