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 2j01_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 -0.023 0.000 0.921 2 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 3 V N 0.503 120.404 119.914 -0.022 0.000 2.471 3 V HA -0.411 3.709 4.120 -0.000 0.000 0.132 3 V C 1.487 177.563 176.094 -0.030 0.000 0.451 3 V CA 2.417 64.705 62.300 -0.019 0.000 1.274 3 V CB -1.835 29.977 31.823 -0.018 0.000 1.494 3 V HN 0.913 nan 8.190 nan 0.000 1.012 4 K N 0.858 121.228 120.400 -0.050 0.000 2.314 4 K HA 0.202 4.522 4.320 -0.000 0.000 0.198 4 K C 1.027 177.532 176.600 -0.159 0.000 1.045 4 K CA 0.734 56.975 56.287 -0.076 0.000 0.988 4 K CB 0.096 32.547 32.500 -0.081 0.000 0.783 4 K HN 0.706 nan 8.250 nan 0.000 0.484 5 M N 2.006 121.521 119.600 -0.140 0.000 2.250 5 M HA 0.126 4.606 4.480 -0.000 0.000 0.337 5 M C -0.602 175.677 176.300 -0.034 0.000 1.161 5 M CA 0.155 55.352 55.300 -0.171 0.000 1.088 5 M CB -0.235 32.338 32.600 -0.045 0.000 1.639 5 M HN 0.220 nan 8.290 nan 0.000 0.447 6 H N 1.513 120.628 119.070 0.075 0.000 3.448 6 H HA 0.672 5.228 4.556 -0.000 0.000 0.311 6 H C 0.572 175.902 175.328 0.003 0.000 1.666 6 H CA -0.553 55.534 56.048 0.065 0.000 1.221 6 H CB -0.804 28.956 29.762 -0.003 0.000 1.749 6 H HN 0.447 nan 8.280 nan 0.000 0.659 7 V N -0.397 119.579 119.914 0.104 0.000 2.233 7 V HA -0.004 4.116 4.120 -0.000 0.000 0.174 7 V C 0.274 176.337 176.094 -0.051 0.000 0.888 7 V CA 0.343 62.639 62.300 -0.006 0.000 1.161 7 V CB -1.203 30.588 31.823 -0.053 0.000 0.717 7 V HN 0.623 nan 8.190 nan 0.000 0.460 8 K N 1.873 122.199 120.400 -0.124 0.000 2.508 8 K HA 0.149 4.469 4.320 -0.000 0.000 0.273 8 K C 0.074 176.618 176.600 -0.095 0.000 0.964 8 K CA 0.533 56.758 56.287 -0.104 0.000 0.948 8 K CB -0.144 32.283 32.500 -0.121 0.000 0.917 8 K HN 0.834 nan 8.250 nan 0.000 0.512 9 K N -0.760 119.610 120.400 -0.050 0.000 1.754 9 K HA 0.458 4.778 4.320 -0.000 0.000 0.264 9 K C 0.466 177.049 176.600 -0.029 0.000 0.932 9 K CA -0.884 55.389 56.287 -0.023 0.000 0.833 9 K CB -0.093 32.410 32.500 0.005 0.000 2.355 9 K HN 0.450 nan 8.250 nan 0.000 0.873 10 G N 1.905 110.696 108.800 -0.015 0.000 3.090 10 G HA2 0.206 4.166 3.960 -0.000 0.000 0.259 10 G HA3 0.206 4.166 3.960 -0.000 0.000 0.259 10 G C -1.008 173.881 174.900 -0.018 0.000 0.797 10 G CA 0.252 45.341 45.100 -0.017 0.000 2.032 10 G HN 0.581 nan 8.290 nan 0.000 0.614 11 D N -1.678 118.707 120.400 -0.024 0.000 2.812 11 D HA 0.375 5.015 4.640 -0.000 0.000 0.318 11 D C -0.427 175.858 176.300 -0.025 0.000 1.234 11 D CA -0.712 53.276 54.000 -0.021 0.000 0.989 11 D CB 0.194 40.985 40.800 -0.016 0.000 1.442 11 D HN -0.134 nan 8.370 nan 0.000 0.537 12 T N 0.333 114.876 114.554 -0.019 0.000 2.779 12 T HA 0.524 4.874 4.350 -0.000 0.000 0.296 12 T C -0.022 174.665 174.700 -0.022 0.000 0.938 12 T CA -0.314 61.774 62.100 -0.019 0.000 1.119 12 T CB 0.267 69.127 68.868 -0.012 0.000 0.891 12 T HN 0.321 nan 8.240 nan 0.000 0.526 13 V N 3.482 123.380 119.914 -0.026 0.000 3.158 13 V HA 0.753 4.873 4.120 -0.000 0.000 0.315 13 V C -0.598 175.486 176.094 -0.018 0.000 1.148 13 V CA -1.257 61.026 62.300 -0.028 0.000 1.042 13 V CB 1.917 33.713 31.823 -0.045 0.000 1.101 13 V HN 0.691 nan 8.190 nan 0.000 0.448 14 L N 0.649 121.863 121.223 -0.015 0.000 2.410 14 L HA 0.777 5.117 4.340 -0.000 0.000 0.270 14 L C -0.159 176.711 176.870 -0.000 0.000 0.983 14 L CA 0.046 54.885 54.840 -0.003 0.000 0.822 14 L CB 1.684 43.743 42.059 -0.000 0.000 1.285 14 L HN 0.418 nan 8.230 nan 0.000 0.409 15 V N 3.766 123.689 119.914 0.015 0.000 4.031 15 V HA 0.612 4.732 4.120 -0.000 0.000 0.263 15 V C 1.202 177.311 176.094 0.025 0.000 0.872 15 V CA 0.758 63.074 62.300 0.025 0.000 0.854 15 V CB 0.674 32.536 31.823 0.066 0.000 1.183 15 V HN 1.298 nan 8.190 nan 0.000 0.390 16 A N -1.500 121.342 122.820 0.037 0.000 2.402 16 A HA 0.081 4.401 4.320 -0.000 0.000 0.221 16 A C 1.224 178.824 177.584 0.027 0.000 2.887 16 A CA 0.669 52.721 52.037 0.025 0.000 1.591 16 A CB -1.613 17.394 19.000 0.011 0.000 0.160 16 A HN 0.998 nan 8.150 nan 0.000 0.567 17 S N -0.041 115.688 115.700 0.048 0.000 2.404 17 S HA 0.471 4.941 4.470 -0.000 0.000 0.191 17 S C 1.564 176.194 174.600 0.050 0.000 1.254 17 S CA 1.835 60.066 58.200 0.052 0.000 1.821 17 S CB -0.570 62.684 63.200 0.090 0.000 0.822 17 S HN 1.899 nan 8.310 nan 0.000 0.370 18 G N 0.193 109.041 108.800 0.080 0.000 2.736 18 G HA2 0.257 4.217 3.960 -0.000 0.000 0.152 18 G HA3 0.257 4.217 3.960 -0.000 0.000 0.152 18 G C 0.819 175.741 174.900 0.037 0.000 1.537 18 G CA -0.104 45.025 45.100 0.049 0.000 0.861 18 G HN 0.424 nan 8.290 nan 0.000 0.736 19 K N -0.376 120.060 120.400 0.060 0.000 2.362 19 K HA -0.043 4.277 4.320 -0.000 0.000 0.202 19 K C 0.691 177.051 176.600 -0.401 0.000 1.045 19 K CA 1.252 57.481 56.287 -0.096 0.000 0.936 19 K CB -0.154 32.347 32.500 0.003 0.000 0.747 19 K HN 0.447 nan 8.250 nan 0.000 0.467 20 Y N -0.147 120.153 120.300 0.000 0.000 2.675 20 Y HA 0.153 4.703 4.550 -0.000 0.000 0.248 20 Y C -0.204 175.695 175.900 -0.003 0.000 1.161 20 Y CA -1.243 56.856 58.100 -0.001 0.000 1.203 20 Y CB 0.390 38.850 38.460 -0.001 0.000 1.262 20 Y HN -0.250 nan 8.280 nan 0.000 0.544 21 K N 2.133 122.576 120.400 0.070 0.000 2.401 21 K HA 0.141 4.461 4.320 -0.000 0.000 0.267 21 K C 0.569 177.189 176.600 0.033 0.000 1.140 21 K CA 1.297 57.609 56.287 0.042 0.000 1.199 21 K CB -0.891 31.616 32.500 0.011 0.000 0.822 21 K HN 0.561 nan 8.250 nan 0.000 0.488 22 G N 4.640 113.464 108.800 0.041 0.000 3.038 22 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.241 22 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.241 22 G C -0.451 174.474 174.900 0.042 0.000 0.968 22 G CA 0.063 45.181 45.100 0.031 0.000 0.949 22 G HN 0.688 nan 8.290 nan 0.000 0.394 23 R N 1.862 122.392 120.500 0.050 0.000 2.891 23 R HA 0.199 4.539 4.340 -0.000 0.000 0.202 23 R C 0.544 176.869 176.300 0.041 0.000 1.510 23 R CA -0.667 55.469 56.100 0.059 0.000 1.294 23 R CB 0.719 31.090 30.300 0.117 0.000 1.556 23 R HN 0.547 nan 8.270 nan 0.000 0.694 24 V N 0.986 120.914 119.914 0.024 0.000 2.839 24 V HA 0.010 4.130 4.120 -0.000 0.000 0.296 24 V C 1.068 177.168 176.094 0.010 0.000 1.239 24 V CA 1.114 63.421 62.300 0.012 0.000 1.349 24 V CB 0.441 32.268 31.823 0.008 0.000 0.852 24 V HN 0.744 nan 8.190 nan 0.000 0.504 25 G N 3.743 112.542 108.800 -0.000 0.000 2.698 25 G HA2 0.513 4.473 3.960 -0.000 0.000 0.293 25 G HA3 0.513 4.473 3.960 -0.000 0.000 0.293 25 G C -1.031 173.861 174.900 -0.015 0.000 1.437 25 G CA -0.871 44.226 45.100 -0.006 0.000 0.852 25 G HN 0.723 nan 8.290 nan 0.000 0.499 26 K N 0.127 120.518 120.400 -0.015 0.000 2.132 26 K HA 0.458 4.778 4.320 -0.000 0.000 0.240 26 K C 1.012 177.596 176.600 -0.027 0.000 1.036 26 K CA -0.530 55.745 56.287 -0.019 0.000 0.888 26 K CB 0.546 33.036 32.500 -0.015 0.000 1.071 26 K HN 0.332 nan 8.250 nan 0.000 0.502 27 V N 2.013 121.910 119.914 -0.028 0.000 3.089 27 V HA -0.267 3.853 4.120 -0.000 0.000 0.242 27 V C 1.427 177.494 176.094 -0.044 0.000 1.783 27 V CA 1.455 63.734 62.300 -0.035 0.000 1.627 27 V CB -0.178 31.628 31.823 -0.028 0.000 0.980 27 V HN 1.015 nan 8.190 nan 0.000 0.536 28 K N 0.395 120.763 120.400 -0.055 0.000 2.391 28 K HA 0.215 4.535 4.320 -0.000 0.000 0.197 28 K C 0.157 176.724 176.600 -0.055 0.000 1.087 28 K CA 0.434 56.682 56.287 -0.065 0.000 1.012 28 K CB 0.513 32.959 32.500 -0.089 0.000 0.925 28 K HN 0.612 nan 8.250 nan 0.000 0.547 29 E N 0.854 121.028 120.200 -0.044 0.000 2.305 29 E HA -0.108 4.242 4.350 -0.000 0.000 0.242 29 E C -0.733 175.849 176.600 -0.029 0.000 1.143 29 E CA 0.612 56.994 56.400 -0.031 0.000 0.716 29 E CB -2.309 27.375 29.700 -0.027 0.000 1.255 29 E HN 0.256 nan 8.360 nan 0.000 0.391 30 V N 1.006 120.898 119.914 -0.037 0.000 3.041 30 V HA -0.310 3.810 4.120 -0.000 0.000 0.250 30 V C 1.975 178.078 176.094 0.015 0.000 1.790 30 V CA 1.179 63.464 62.300 -0.026 0.000 1.647 30 V CB 0.093 31.935 31.823 0.031 0.000 0.890 30 V HN 0.452 nan 8.190 nan 0.000 0.512 31 L N 6.588 127.831 121.223 0.033 0.000 1.909 31 L HA 0.044 4.384 4.340 -0.000 0.000 0.216 31 L C 0.225 177.131 176.870 0.060 0.000 1.097 31 L CA 2.698 57.565 54.840 0.044 0.000 0.777 31 L CB -1.683 40.405 42.059 0.047 0.000 0.887 31 L HN 0.763 nan 8.230 nan 0.000 0.432 32 P HA 0.040 nan 4.420 nan 0.000 0.291 32 P C 0.613 177.976 177.300 0.105 0.000 1.341 32 P CA 0.108 63.303 63.100 0.157 0.000 0.999 32 P CB 0.268 31.976 31.700 0.014 0.000 1.501 33 K N 1.436 121.865 120.400 0.050 0.000 2.914 33 K HA 0.018 4.338 4.320 -0.000 0.000 0.246 33 K C 0.728 177.350 176.600 0.037 0.000 0.949 33 K CA 0.511 56.816 56.287 0.031 0.000 1.136 33 K CB -0.223 32.284 32.500 0.011 0.000 0.976 33 K HN -0.007 nan 8.250 nan 0.000 0.473 34 K N -1.993 118.450 120.400 0.071 0.000 2.473 34 K HA -0.028 4.292 4.320 -0.000 0.000 0.183 34 K C -0.978 175.682 176.600 0.101 0.000 1.854 34 K CA -0.234 56.082 56.287 0.049 0.000 1.084 34 K CB 0.492 33.002 32.500 0.017 0.000 1.684 34 K HN 0.097 nan 8.250 nan 0.000 0.565 35 Y N 0.272 120.545 120.300 -0.045 0.000 3.661 35 Y HA -0.278 4.272 4.550 -0.000 0.000 0.224 35 Y C -0.872 174.929 175.900 -0.164 0.000 1.342 35 Y CA 0.437 58.505 58.100 -0.054 0.000 1.723 35 Y CB -1.473 36.886 38.460 -0.168 0.000 1.546 35 Y HN 0.194 nan 8.280 nan 0.000 0.631 36 A N -0.357 122.414 122.820 -0.081 0.000 2.355 36 A HA 0.826 5.146 4.320 -0.000 0.000 0.324 36 A C 0.623 178.131 177.584 -0.127 0.000 1.117 36 A CA -0.192 51.779 52.037 -0.109 0.000 0.785 36 A CB 1.312 20.276 19.000 -0.060 0.000 1.254 36 A HN 0.785 nan 8.150 nan 0.000 0.453 37 V N 0.086 119.925 119.914 -0.124 0.000 2.607 37 V HA 0.382 4.502 4.120 -0.000 0.000 0.228 37 V C 1.340 177.379 176.094 -0.092 0.000 1.106 37 V CA 0.792 63.015 62.300 -0.129 0.000 1.141 37 V CB -0.790 30.952 31.823 -0.134 0.000 0.808 37 V HN 0.997 nan 8.190 nan 0.000 0.501 38 I N -2.321 118.196 120.570 -0.089 0.000 3.812 38 I HA -0.265 3.905 4.170 -0.000 0.000 0.195 38 I C 1.551 177.612 176.117 -0.093 0.000 0.949 38 I CA 1.185 62.434 61.300 -0.085 0.000 1.605 38 I CB -1.396 36.564 38.000 -0.067 0.000 2.608 38 I HN 0.419 nan 8.210 nan 0.000 0.587 39 V N 0.983 120.851 119.914 -0.078 0.000 0.686 39 V HA -0.402 3.718 4.120 -0.000 0.000 0.092 39 V C 0.926 176.983 176.094 -0.063 0.000 0.856 39 V CA 2.792 65.051 62.300 -0.069 0.000 3.113 39 V CB -1.078 30.701 31.823 -0.073 0.000 0.236 39 V HN 0.738 nan 8.190 nan 0.000 0.173 40 E N -0.250 119.905 120.200 -0.075 0.000 2.513 40 E HA 0.243 4.593 4.350 -0.000 0.000 0.159 40 E C 0.760 177.306 176.600 -0.089 0.000 0.884 40 E CA 0.818 57.181 56.400 -0.061 0.000 1.351 40 E CB 0.235 29.922 29.700 -0.023 0.000 1.203 40 E HN 0.808 nan 8.360 nan 0.000 0.584 41 G N 1.397 110.085 108.800 -0.186 0.000 2.713 41 G HA2 0.004 3.964 3.960 -0.000 0.000 0.170 41 G HA3 0.004 3.964 3.960 -0.000 0.000 0.170 41 G C 0.473 174.884 174.900 -0.815 0.000 1.724 41 G CA 0.292 45.133 45.100 -0.433 0.000 0.892 41 G HN 0.015 nan 8.290 nan 0.000 0.376 42 V N 1.801 120.913 119.914 -1.337 0.000 2.442 42 V HA 0.071 4.191 4.120 -0.000 0.000 0.272 42 V C -0.210 175.705 176.094 -0.299 0.000 0.989 42 V CA 0.290 62.092 62.300 -0.831 0.000 1.123 42 V CB -0.099 31.436 31.823 -0.480 0.000 1.008 42 V HN 0.416 nan 8.190 nan 0.000 0.469 43 N N 4.260 122.883 118.700 -0.128 0.000 2.699 43 N HA 0.408 5.148 4.740 -0.000 0.000 0.317 43 N C 0.073 175.568 175.510 -0.026 0.000 1.661 43 N CA -0.322 52.689 53.050 -0.066 0.000 0.979 43 N CB 0.203 38.669 38.487 -0.035 0.000 1.329 43 N HN 0.655 nan 8.380 nan 0.000 0.497 44 I N 0.164 120.719 120.570 -0.026 0.000 3.110 44 I HA -0.135 4.035 4.170 -0.000 0.000 0.305 44 I C 0.311 176.400 176.117 -0.047 0.000 1.232 44 I CA 0.395 61.686 61.300 -0.016 0.000 1.431 44 I CB 0.266 38.255 38.000 -0.019 0.000 1.320 44 I HN -0.123 nan 8.210 nan 0.000 0.583 45 V N 6.242 126.116 119.914 -0.066 0.000 2.483 45 V HA 0.323 4.443 4.120 -0.000 0.000 0.295 45 V C 0.335 176.282 176.094 -0.245 0.000 1.035 45 V CA -0.728 61.483 62.300 -0.150 0.000 0.896 45 V CB 1.601 33.343 31.823 -0.136 0.000 0.986 45 V HN 0.710 nan 8.190 nan 0.000 0.447 46 K N 2.483 122.691 120.400 -0.320 0.000 2.443 46 K HA 0.579 4.899 4.320 -0.000 0.000 0.284 46 K C -0.218 176.037 176.600 -0.575 0.000 0.992 46 K CA -0.823 55.273 56.287 -0.319 0.000 1.292 46 K CB 0.633 33.022 32.500 -0.185 0.000 1.705 46 K HN 0.419 nan 8.250 nan 0.000 0.778 47 K N 0.921 121.123 120.400 -0.330 0.000 3.045 47 K HA 0.284 4.604 4.320 -0.000 0.000 0.211 47 K C -0.974 175.584 176.600 -0.071 0.000 1.141 47 K CA -0.299 55.857 56.287 -0.219 0.000 1.036 47 K CB 1.348 33.833 32.500 -0.025 0.000 0.851 47 K HN 0.577 nan 8.250 nan 0.000 0.462 48 A N 1.008 123.756 122.820 -0.119 0.000 2.494 48 A HA -0.081 4.239 4.320 -0.000 0.000 0.291 48 A C 0.862 178.474 177.584 0.046 0.000 0.951 48 A CA 0.743 52.769 52.037 -0.019 0.000 1.099 48 A CB -0.325 18.673 19.000 -0.004 0.000 0.783 48 A HN 0.282 nan 8.150 nan 0.000 0.433 49 V N 2.479 122.413 119.914 0.032 0.000 3.184 49 V HA 0.137 4.257 4.120 -0.000 0.000 0.214 49 V C 0.873 176.972 176.094 0.007 0.000 1.570 49 V CA 0.624 62.944 62.300 0.033 0.000 1.160 49 V CB -1.053 30.788 31.823 0.030 0.000 1.098 49 V HN 1.177 nan 8.190 nan 0.000 0.483 50 R N -0.593 119.907 120.500 0.001 0.000 4.101 50 R HA -0.188 4.152 4.340 -0.000 0.000 0.334 50 R C 0.760 177.049 176.300 -0.018 0.000 0.241 50 R CA 0.706 56.801 56.100 -0.008 0.000 1.103 50 R CB -1.484 28.814 30.300 -0.004 0.000 1.122 50 R HN 0.109 nan 8.270 nan 0.000 0.500 51 V N 0.193 120.093 119.914 -0.024 0.000 2.719 51 V HA -0.045 4.075 4.120 -0.000 0.000 0.252 51 V C 0.784 176.853 176.094 -0.041 0.000 1.065 51 V CA 1.847 64.132 62.300 -0.027 0.000 1.086 51 V CB -0.192 31.618 31.823 -0.023 0.000 0.700 51 V HN 0.640 nan 8.190 nan 0.000 0.467 52 S N -0.785 114.876 115.700 -0.065 0.000 2.779 52 S HA 0.487 4.957 4.470 -0.000 0.000 0.293 52 S C -2.728 171.781 174.600 -0.152 0.000 1.150 52 S CA -1.227 56.915 58.200 -0.096 0.000 1.057 52 S CB 1.669 64.806 63.200 -0.105 0.000 1.021 52 S HN 0.078 nan 8.310 nan 0.000 0.485 53 P HA 0.091 nan 4.420 nan 0.000 0.277 53 P C 0.105 177.262 177.300 -0.239 0.000 1.617 53 P CA -0.055 62.964 63.100 -0.135 0.000 0.829 53 P CB -0.261 31.403 31.700 -0.059 0.000 1.774 54 K N 1.712 121.856 120.400 -0.425 0.000 2.494 54 K HA -0.062 4.258 4.320 -0.000 0.000 0.273 54 K C -0.280 175.864 176.600 -0.761 0.000 0.970 54 K CA -0.195 55.757 56.287 -0.558 0.000 0.963 54 K CB -0.087 31.991 32.500 -0.703 0.000 0.913 54 K HN 0.182 nan 8.250 nan 0.000 0.502 55 Y N -0.668 119.637 120.300 0.008 0.000 2.595 55 Y HA -0.277 4.273 4.550 -0.000 0.000 0.071 55 Y C -2.243 173.664 175.900 0.012 0.000 1.761 55 Y CA -0.520 57.585 58.100 0.009 0.000 1.349 55 Y CB -2.490 35.975 38.460 0.008 0.000 1.993 55 Y HN 0.856 nan 8.280 nan 0.000 0.269 56 P HA -0.309 nan 4.420 nan 0.000 0.299 56 P C 0.732 178.094 177.300 0.102 0.000 1.963 56 P CA 2.145 65.311 63.100 0.109 0.000 1.761 56 P CB 0.197 31.963 31.700 0.110 0.000 0.247 57 Q N -0.929 118.931 119.800 0.100 0.000 2.972 57 Q HA 0.464 4.804 4.340 -0.000 0.000 0.228 57 Q C 1.117 177.196 176.000 0.131 0.000 1.152 57 Q CA 0.577 56.437 55.803 0.095 0.000 0.505 57 Q CB -0.474 28.315 28.738 0.085 0.000 5.275 57 Q HN 0.646 nan 8.270 nan 0.000 0.346 58 G N -1.567 107.311 108.800 0.130 0.000 3.253 58 G HA2 0.627 4.587 3.960 -0.000 0.000 0.175 58 G HA3 0.627 4.587 3.960 -0.000 0.000 0.175 58 G C -1.109 173.878 174.900 0.146 0.000 1.098 58 G CA -0.070 45.111 45.100 0.136 0.000 0.790 58 G HN 0.623 nan 8.290 nan 0.000 0.648 59 G N -1.955 106.940 108.800 0.158 0.000 2.649 59 G HA2 0.492 4.452 3.960 -0.000 0.000 0.290 59 G HA3 0.492 4.452 3.960 -0.000 0.000 0.290 59 G C -1.885 173.176 174.900 0.269 0.000 1.426 59 G CA -0.414 44.811 45.100 0.208 0.000 0.794 59 G HN 0.337 nan 8.290 nan 0.000 0.483 60 F N 0.364 120.324 119.950 0.016 0.000 2.818 60 F HA 0.445 4.972 4.527 -0.000 0.000 0.369 60 F C 0.670 176.478 175.800 0.014 0.000 1.327 60 F CA -0.340 57.669 58.000 0.015 0.000 1.211 60 F CB 0.931 39.940 39.000 0.014 0.000 1.036 60 F HN 0.166 nan 8.300 nan 0.000 0.510 61 I N -1.425 119.198 120.570 0.088 0.000 4.310 61 I HA 0.148 4.317 4.170 -0.000 0.000 0.328 61 I C 1.020 177.140 176.117 0.006 0.000 1.406 61 I CA -0.036 61.296 61.300 0.054 0.000 1.174 61 I CB -0.365 37.669 38.000 0.056 0.000 1.279 61 I HN -0.118 nan 8.210 nan 0.000 0.471 62 E N 1.976 122.156 120.200 -0.032 0.000 3.829 62 E HA -0.233 4.117 4.350 -0.000 0.000 0.398 62 E C 0.389 176.968 176.600 -0.035 0.000 1.645 62 E CA 1.476 57.844 56.400 -0.055 0.000 2.090 62 E CB -0.069 29.570 29.700 -0.102 0.000 1.695 62 E HN 0.347 nan 8.360 nan 0.000 0.377 63 K N -0.679 119.695 120.400 -0.043 0.000 2.367 63 K HA 0.363 4.683 4.320 -0.000 0.000 0.272 63 K C -1.085 175.486 176.600 -0.048 0.000 1.046 63 K CA -0.913 55.351 56.287 -0.038 0.000 0.895 63 K CB 1.023 33.503 32.500 -0.034 0.000 1.512 63 K HN 0.112 nan 8.250 nan 0.000 0.433 64 E N 0.838 121.007 120.200 -0.052 0.000 2.413 64 E HA 0.173 4.523 4.350 -0.000 0.000 0.263 64 E C -0.740 175.815 176.600 -0.076 0.000 1.015 64 E CA 0.047 56.403 56.400 -0.073 0.000 0.916 64 E CB 0.553 30.209 29.700 -0.074 0.000 0.947 64 E HN 0.517 nan 8.360 nan 0.000 0.440 65 A N 5.085 127.845 122.820 -0.100 0.000 2.478 65 A HA 0.369 4.689 4.320 -0.000 0.000 0.327 65 A C -1.633 175.899 177.584 -0.086 0.000 1.431 65 A CA -1.434 50.551 52.037 -0.086 0.000 1.014 65 A CB 0.034 18.981 19.000 -0.089 0.000 1.143 65 A HN 0.437 nan 8.150 nan 0.000 0.532 66 P HA -0.285 nan 4.420 nan 0.000 0.231 66 P C 0.344 177.606 177.300 -0.064 0.000 0.982 66 P CA 2.153 65.218 63.100 -0.058 0.000 1.072 66 P CB -0.292 31.384 31.700 -0.041 0.000 0.706 67 L N -4.157 117.039 121.223 -0.046 0.000 1.216 67 L HA -0.176 4.164 4.340 -0.000 0.000 0.393 67 L C 0.004 176.890 176.870 0.027 0.000 1.003 67 L CA 0.372 55.201 54.840 -0.019 0.000 1.226 67 L CB -0.981 41.038 42.059 -0.068 0.000 0.676 67 L HN 0.333 nan 8.230 nan 0.000 0.362 68 H N 4.786 123.851 119.070 -0.008 0.000 3.064 68 H HA 0.211 4.767 4.556 -0.000 0.000 0.329 68 H C 1.215 176.524 175.328 -0.032 0.000 1.020 68 H CA 1.001 57.064 56.048 0.024 0.000 1.402 68 H CB 1.167 30.967 29.762 0.063 0.000 1.379 68 H HN 0.790 nan 8.280 nan 0.000 0.594 69 A N 3.771 126.662 122.820 0.119 0.000 1.972 69 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 69 A C 2.557 180.181 177.584 0.066 0.000 1.169 69 A CA 1.616 53.580 52.037 -0.122 0.000 0.635 69 A CB -0.555 17.970 19.000 -0.791 0.000 0.810 69 A HN 0.706 nan 8.150 nan 0.000 0.446 70 S N -0.715 115.268 115.700 0.473 0.000 2.507 70 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 70 S C 1.635 176.238 174.600 0.005 0.000 0.988 70 S CA 1.352 59.642 58.200 0.150 0.000 0.944 70 S CB -0.328 62.889 63.200 0.028 0.000 0.762 70 S HN 0.606 nan 8.310 nan 0.000 0.526 71 K N 0.848 121.255 120.400 0.011 0.000 2.393 71 K HA 0.133 4.453 4.320 -0.000 0.000 0.193 71 K C 0.553 177.150 176.600 -0.005 0.000 1.026 71 K CA 0.205 56.486 56.287 -0.010 0.000 1.064 71 K CB 0.625 33.126 32.500 0.002 0.000 0.833 71 K HN 0.458 nan 8.250 nan 0.000 0.521 72 V N -1.546 118.356 119.914 -0.018 0.000 3.093 72 V HA 0.561 4.681 4.120 -0.000 0.000 0.320 72 V C -0.521 175.552 176.094 -0.035 0.000 1.093 72 V CA -1.101 61.180 62.300 -0.032 0.000 1.016 72 V CB 1.674 33.462 31.823 -0.059 0.000 1.096 72 V HN 0.015 nan 8.190 nan 0.000 0.452 73 R N 1.302 121.784 120.500 -0.031 0.000 2.604 73 R HA 0.526 4.866 4.340 -0.000 0.000 0.270 73 R C -3.014 173.271 176.300 -0.025 0.000 1.052 73 R CA -1.631 54.454 56.100 -0.025 0.000 0.902 73 R CB 2.721 33.014 30.300 -0.012 0.000 1.233 73 R HN 0.631 nan 8.270 nan 0.000 0.455 74 P HA 0.299 nan 4.420 nan 0.000 0.274 74 P C -0.730 176.563 177.300 -0.012 0.000 1.256 74 P CA -0.191 62.897 63.100 -0.020 0.000 0.795 74 P CB 1.104 32.794 31.700 -0.017 0.000 1.038 75 I N -1.030 119.534 120.570 -0.009 0.000 2.842 75 I HA 0.306 4.476 4.170 -0.000 0.000 0.296 75 I C -0.943 175.172 176.117 -0.004 0.000 1.538 75 I CA -0.529 60.767 61.300 -0.005 0.000 0.994 75 I CB 1.232 39.230 38.000 -0.005 0.000 1.372 75 I HN 0.564 nan 8.210 nan 0.000 0.478 76 C N 3.948 123.247 119.300 -0.002 0.000 3.175 76 C HA 0.512 4.972 4.460 -0.000 0.000 0.375 76 C C -2.333 172.657 174.990 -0.000 0.000 2.777 76 C CA -0.809 58.208 59.018 -0.001 0.000 1.221 76 C CB 2.042 29.782 27.740 -0.000 0.000 3.182 76 C HN 0.625 nan 8.230 nan 0.000 0.440 77 P HA 0.247 nan 4.420 nan 0.000 0.169 77 P C -0.122 177.179 177.300 0.001 0.000 0.959 77 P CA 2.205 65.306 63.100 0.000 0.000 1.293 77 P CB -0.503 31.197 31.700 0.000 0.000 1.566 78 A N 0.400 123.220 122.820 0.001 0.000 4.293 78 A HA 0.268 4.588 4.320 -0.000 0.000 0.190 78 A C -0.716 176.868 177.584 0.001 0.000 1.133 78 A CA 0.072 52.109 52.037 0.001 0.000 0.953 78 A CB -0.640 18.360 19.000 0.001 0.000 1.593 78 A HN 0.512 nan 8.150 nan 0.000 0.795 79 C N -1.402 117.898 119.300 0.001 0.000 3.044 79 C HA 0.899 5.359 4.460 -0.000 0.000 0.315 79 C C 1.919 176.909 174.990 0.001 0.000 1.320 79 C CA 0.409 59.427 59.018 0.001 0.000 1.582 79 C CB 0.644 28.385 27.740 0.002 0.000 2.039 79 C HN 3.022 nan 8.230 nan 0.000 0.466 80 G N 0.979 109.779 108.800 0.000 0.000 2.714 80 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.368 80 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.368 80 G C 0.393 175.293 174.900 -0.000 0.000 1.034 80 G CA 1.947 47.047 45.100 -0.000 0.000 0.867 80 G HN 2.090 nan 8.290 nan 0.000 0.751 81 K N -0.688 119.713 120.400 0.002 0.000 7.036 81 K HA -0.108 4.212 4.320 -0.000 0.000 0.759 81 K C -2.666 173.936 176.600 0.004 0.000 2.417 81 K CA 0.506 56.795 56.287 0.003 0.000 1.750 81 K CB -0.441 32.060 32.500 0.003 0.000 1.984 81 K HN 0.468 nan 8.250 nan 0.000 0.300 82 P HA 0.032 nan 4.420 nan 0.000 0.269 82 P C -0.369 176.937 177.300 0.011 0.000 1.209 82 P CA -0.199 62.907 63.100 0.010 0.000 0.776 82 P CB 0.797 32.505 31.700 0.013 0.000 0.876 83 T N 2.967 117.529 114.554 0.013 0.000 2.748 83 T HA 0.309 4.659 4.350 -0.000 0.000 0.304 83 T C 0.308 175.017 174.700 0.016 0.000 1.041 83 T CA 0.033 62.142 62.100 0.014 0.000 1.033 83 T CB 0.282 69.160 68.868 0.017 0.000 0.995 83 T HN 0.397 nan 8.240 nan 0.000 0.536 84 R N -0.720 119.789 120.500 0.016 0.000 2.712 84 R HA 0.598 4.938 4.340 -0.000 0.000 0.272 84 R C -2.168 174.142 176.300 0.017 0.000 1.032 84 R CA -0.602 55.508 56.100 0.016 0.000 0.874 84 R CB 1.549 31.858 30.300 0.014 0.000 1.256 84 R HN 0.433 nan 8.270 nan 0.000 0.468 85 V N 2.051 121.976 119.914 0.019 0.000 2.656 85 V HA 0.599 4.719 4.120 -0.000 0.000 0.307 85 V C -0.494 175.614 176.094 0.022 0.000 1.051 85 V CA -0.779 61.533 62.300 0.020 0.000 0.893 85 V CB 1.872 33.707 31.823 0.021 0.000 0.999 85 V HN 0.620 nan 8.190 nan 0.000 0.426 86 R N 2.504 123.019 120.500 0.025 0.000 2.711 86 R HA 0.455 4.795 4.340 -0.000 0.000 0.284 86 R C 1.042 177.366 176.300 0.039 0.000 0.968 86 R CA -0.649 55.469 56.100 0.031 0.000 0.924 86 R CB 1.983 32.300 30.300 0.028 0.000 1.162 86 R HN 0.868 nan 8.270 nan 0.000 0.465 87 K N 1.718 122.149 120.400 0.053 0.000 2.007 87 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 87 K C 0.139 176.786 176.600 0.079 0.000 1.047 87 K CA 0.993 57.320 56.287 0.066 0.000 0.937 87 K CB 0.064 32.620 32.500 0.093 0.000 0.718 87 K HN 0.566 nan 8.250 nan 0.000 0.438 88 K N -2.173 118.290 120.400 0.105 0.000 3.578 88 K HA -0.195 4.125 4.320 -0.000 0.000 0.268 88 K C -0.177 176.560 176.600 0.229 0.000 0.986 88 K CA 1.131 57.488 56.287 0.117 0.000 1.133 88 K CB -1.766 30.780 32.500 0.076 0.000 1.317 88 K HN 0.368 nan 8.250 nan 0.000 0.517 89 F N -0.973 118.978 119.950 0.002 0.000 2.900 89 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 89 F C 0.398 176.199 175.800 0.002 0.000 0.822 89 F CA 1.473 59.474 58.000 0.002 0.000 1.393 89 F CB -1.185 37.817 39.000 0.002 0.000 1.485 89 F HN 0.237 nan 8.300 nan 0.000 0.495 90 L N -5.266 115.947 121.223 -0.015 0.000 1.309 90 L HA 0.309 4.649 4.340 -0.000 0.000 0.043 90 L C 0.907 177.762 176.870 -0.025 0.000 1.618 90 L CA -0.476 54.334 54.840 -0.049 0.000 1.058 90 L CB -0.458 41.602 42.059 0.003 0.000 2.052 90 L HN -0.147 nan 8.230 nan 0.000 0.418 91 E N 1.200 121.404 120.200 0.006 0.000 3.565 91 E HA 0.461 4.811 4.350 -0.000 0.000 0.475 91 E C -0.875 175.733 176.600 0.014 0.000 0.425 91 E CA -0.088 56.316 56.400 0.006 0.000 2.837 91 E CB 0.383 30.090 29.700 0.012 0.000 2.245 91 E HN 0.435 nan 8.360 nan 0.000 0.509 92 N N -1.316 117.394 118.700 0.017 0.000 2.815 92 N HA 0.436 5.176 4.740 -0.000 0.000 0.253 92 N C -1.446 174.075 175.510 0.019 0.000 1.202 92 N CA -0.023 53.038 53.050 0.020 0.000 0.925 92 N CB 1.633 40.129 38.487 0.015 0.000 1.622 92 N HN 0.436 nan 8.380 nan 0.000 0.497 93 G N 0.748 109.561 108.800 0.021 0.000 2.660 93 G HA2 0.554 4.514 3.960 -0.000 0.000 0.290 93 G HA3 0.554 4.514 3.960 -0.000 0.000 0.290 93 G C -1.720 173.191 174.900 0.018 0.000 1.432 93 G CA -0.910 44.201 45.100 0.018 0.000 0.807 93 G HN 0.701 nan 8.290 nan 0.000 0.485 94 K N 0.224 120.634 120.400 0.016 0.000 2.164 94 K HA 0.776 5.096 4.320 -0.000 0.000 0.258 94 K C -0.957 175.651 176.600 0.013 0.000 0.951 94 K CA -0.915 55.382 56.287 0.016 0.000 0.844 94 K CB 2.515 35.024 32.500 0.016 0.000 1.099 94 K HN 0.320 nan 8.250 nan 0.000 0.435 95 K N 3.237 123.645 120.400 0.013 0.000 2.482 95 K HA 0.319 4.639 4.320 -0.000 0.000 0.251 95 K C 0.138 176.743 176.600 0.009 0.000 0.936 95 K CA -0.828 55.465 56.287 0.010 0.000 0.791 95 K CB 1.759 34.266 32.500 0.011 0.000 1.213 95 K HN 0.710 nan 8.250 nan 0.000 0.428 96 I N -0.373 120.202 120.570 0.007 0.000 3.366 96 I HA -0.047 4.123 4.170 -0.000 0.000 0.283 96 I C 0.558 176.679 176.117 0.007 0.000 1.290 96 I CA -0.357 60.947 61.300 0.007 0.000 1.353 96 I CB 0.020 38.022 38.000 0.004 0.000 1.343 96 I HN 0.593 nan 8.210 nan 0.000 0.607 97 R N 3.137 123.641 120.500 0.007 0.000 2.446 97 R HA 0.269 4.609 4.340 -0.000 0.000 0.325 97 R C -0.257 176.046 176.300 0.005 0.000 0.997 97 R CA -0.315 55.789 56.100 0.007 0.000 1.010 97 R CB -0.045 30.259 30.300 0.007 0.000 0.946 97 R HN 0.560 nan 8.270 nan 0.000 0.422 98 V N 3.420 123.338 119.914 0.005 0.000 5.825 98 V HA -0.351 3.769 4.120 -0.000 0.000 0.234 98 V C 0.422 176.518 176.094 0.003 0.000 0.670 98 V CA 1.327 63.629 62.300 0.004 0.000 0.559 98 V CB -2.220 29.605 31.823 0.003 0.000 0.240 98 V HN 1.100 nan 8.190 nan 0.000 0.545 99 C N -1.092 118.211 119.300 0.004 0.000 4.905 99 C HA 0.583 5.043 4.460 -0.000 0.000 0.494 99 C C 0.998 175.990 174.990 0.003 0.000 1.056 99 C CA 0.247 59.267 59.018 0.003 0.000 2.487 99 C CB -0.073 27.669 27.740 0.003 0.000 3.224 99 C HN 2.498 nan 8.230 nan 0.000 0.410 100 A N 0.991 123.814 122.820 0.005 0.000 2.449 100 A HA 0.280 4.600 4.320 -0.000 0.000 0.686 100 A C 0.009 177.596 177.584 0.005 0.000 0.150 100 A CA 1.012 53.052 52.037 0.006 0.000 0.035 100 A CB -1.390 17.613 19.000 0.005 0.000 3.971 100 A HN 0.977 nan 8.150 nan 0.000 0.548 101 K N -2.608 117.796 120.400 0.006 0.000 3.538 101 K HA 0.185 4.505 4.320 -0.000 0.000 0.805 101 K C 0.041 176.643 176.600 0.005 0.000 2.554 101 K CA 1.695 57.985 56.287 0.005 0.000 1.613 101 K CB -1.216 31.286 32.500 0.004 0.000 2.711 101 K HN 2.912 nan 8.250 nan 0.000 0.184 102 C N 0.000 119.302 119.300 0.004 0.000 2.653 102 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568