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 1vsp_1_S DATA FIRST_RESID 1 DATA SEQUENCE MRVKMHVKKG DTVLVASGKY KGRVGKVKEV LPKKYAVIVE GVNIVKKAVR DATA SEQUENCE VSPKYPQGGF IEKEAPLHAS KVRPICPACG KPTRVRKKFL ENGKKIRVCA DATA SEQUENCE KCG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 R N 2.932 123.427 120.500 -0.009 0.000 2.446 2 R HA 0.159 4.499 4.340 0.000 0.000 0.325 2 R C 0.023 176.316 176.300 -0.012 0.000 0.997 2 R CA -0.127 55.968 56.100 -0.008 0.000 1.010 2 R CB -0.419 29.877 30.300 -0.007 0.000 0.946 2 R HN 0.586 nan 8.270 nan 0.000 0.422 3 V N 1.132 121.040 119.914 -0.009 0.000 2.357 3 V HA 0.128 4.248 4.120 0.000 0.000 0.239 3 V C 0.433 176.520 176.094 -0.012 0.000 1.168 3 V CA 0.122 62.416 62.300 -0.009 0.000 1.262 3 V CB -0.980 30.840 31.823 -0.005 0.000 1.314 3 V HN 0.603 nan 8.190 nan 0.000 0.486 4 K N 4.657 125.043 120.400 -0.023 0.000 2.729 4 K HA 0.566 4.886 4.320 0.000 0.000 0.269 4 K C -0.606 175.944 176.600 -0.083 0.000 1.065 4 K CA -0.483 55.784 56.287 -0.033 0.000 1.000 4 K CB 1.309 33.797 32.500 -0.019 0.000 1.283 4 K HN 0.488 nan 8.250 nan 0.000 0.491 5 M N 0.970 120.507 119.600 -0.106 0.000 2.315 5 M HA 0.453 4.933 4.480 0.000 0.000 0.227 5 M C 0.034 176.153 176.300 -0.302 0.000 1.356 5 M CA -0.164 54.977 55.300 -0.265 0.000 1.829 5 M CB 0.224 32.741 32.600 -0.138 0.000 1.261 5 M HN 0.578 nan 8.290 nan 0.000 0.901 6 H N -0.784 118.288 119.070 0.004 0.000 3.196 6 H HA 0.484 5.040 4.556 0.000 0.000 0.303 6 H C 0.561 175.874 175.328 -0.026 0.000 1.605 6 H CA -0.500 55.538 56.048 -0.018 0.000 1.351 6 H CB -0.247 29.492 29.762 -0.039 0.000 1.860 6 H HN 0.290 nan 8.280 nan 0.000 0.697 7 V N -0.132 119.857 119.914 0.124 0.000 2.332 7 V HA -0.054 4.066 4.120 0.000 0.000 0.135 7 V C 0.893 176.996 176.094 0.014 0.000 0.717 7 V CA 1.466 63.787 62.300 0.036 0.000 1.237 7 V CB -0.594 31.225 31.823 -0.007 0.000 0.791 7 V HN 0.985 nan 8.190 nan 0.000 0.425 8 K N -0.660 119.734 120.400 -0.009 0.000 1.761 8 K HA 0.384 4.704 4.320 0.000 0.000 0.267 8 K C 0.906 177.489 176.600 -0.029 0.000 0.747 8 K CA -0.404 55.875 56.287 -0.014 0.000 0.496 8 K CB 0.580 33.076 32.500 -0.007 0.000 2.314 8 K HN 0.513 nan 8.250 nan 0.000 0.786 9 K N 0.231 120.617 120.400 -0.025 0.000 2.118 9 K HA 0.283 4.603 4.320 0.000 0.000 0.204 9 K C 1.515 178.097 176.600 -0.031 0.000 1.049 9 K CA 0.716 56.985 56.287 -0.030 0.000 1.016 9 K CB -1.136 31.348 32.500 -0.026 0.000 1.204 9 K HN 0.801 nan 8.250 nan 0.000 0.456 10 G N 1.051 109.835 108.800 -0.027 0.000 5.218 10 G HA2 -0.456 3.504 3.960 0.000 0.000 0.342 10 G HA3 -0.456 3.504 3.960 0.000 0.000 0.342 10 G C 0.782 175.664 174.900 -0.029 0.000 1.391 10 G CA 1.549 46.632 45.100 -0.027 0.000 1.096 10 G HN 0.671 nan 8.290 nan 0.000 0.831 11 D N -1.691 118.689 120.400 -0.032 0.000 3.045 11 D HA 0.356 4.996 4.640 0.000 0.000 0.196 11 D C 0.782 177.059 176.300 -0.038 0.000 1.520 11 D CA 1.755 55.736 54.000 -0.033 0.000 1.466 11 D CB 0.252 41.032 40.800 -0.032 0.000 1.152 11 D HN 1.061 nan 8.370 nan 0.000 0.254 12 T N -0.396 114.132 114.554 -0.044 0.000 0.541 12 T HA 0.003 4.353 4.350 0.000 0.000 0.774 12 T C -0.841 173.831 174.700 -0.047 0.000 0.992 12 T CA 0.524 62.592 62.100 -0.052 0.000 4.077 12 T CB -0.533 68.299 68.868 -0.060 0.000 2.303 12 T HN 0.240 nan 8.240 nan 0.000 0.398 13 V N 1.619 121.502 119.914 -0.051 0.000 2.950 13 V HA 0.520 4.640 4.120 0.000 0.000 0.295 13 V C -0.056 176.012 176.094 -0.044 0.000 1.297 13 V CA -1.127 61.147 62.300 -0.043 0.000 0.962 13 V CB 1.742 33.541 31.823 -0.040 0.000 1.081 13 V HN 1.076 nan 8.190 nan 0.000 0.432 14 L N 4.018 125.221 121.223 -0.033 0.000 2.482 14 L HA 0.805 5.145 4.340 0.000 0.000 0.242 14 L C 0.686 177.533 176.870 -0.038 0.000 1.210 14 L CA 0.499 55.325 54.840 -0.023 0.000 0.819 14 L CB 0.237 42.297 42.059 0.001 0.000 1.203 14 L HN 0.437 nan 8.230 nan 0.000 0.495 15 V N -0.991 118.904 119.914 -0.032 0.000 5.543 15 V HA 0.821 4.941 4.120 0.000 0.000 0.165 15 V C 0.608 176.621 176.094 -0.136 0.000 1.117 15 V CA 0.267 62.522 62.300 -0.075 0.000 1.362 15 V CB 1.257 33.048 31.823 -0.054 0.000 2.295 15 V HN 1.268 nan 8.190 nan 0.000 0.331 16 A N -0.576 122.168 122.820 -0.127 0.000 2.346 16 A HA 0.262 4.582 4.320 0.000 0.000 0.221 16 A C 0.723 178.280 177.584 -0.045 0.000 2.692 16 A CA 0.606 52.539 52.037 -0.173 0.000 1.734 16 A CB -0.813 17.819 19.000 -0.613 0.000 0.465 16 A HN 0.578 nan 8.150 nan 0.000 0.705 17 S N -0.406 115.296 115.700 0.003 0.000 2.743 17 S HA 0.427 4.897 4.470 0.000 0.000 0.230 17 S C 1.313 175.971 174.600 0.097 0.000 0.950 17 S CA 1.421 59.636 58.200 0.025 0.000 0.976 17 S CB -0.168 62.996 63.200 -0.060 0.000 0.779 17 S HN 1.561 nan 8.310 nan 0.000 0.487 18 G N -0.039 108.829 108.800 0.113 0.000 4.130 18 G HA2 0.112 4.072 3.960 0.000 0.000 0.162 18 G HA3 0.112 4.072 3.960 0.000 0.000 0.162 18 G C 0.778 175.756 174.900 0.130 0.000 1.099 18 G CA -0.080 45.092 45.100 0.120 0.000 0.889 18 G HN 0.289 nan 8.290 nan 0.000 0.547 19 K N -1.156 119.330 120.400 0.142 0.000 3.233 19 K HA 0.758 5.078 4.320 0.000 0.000 0.241 19 K C -0.661 176.115 176.600 0.293 0.000 1.172 19 K CA -0.216 56.169 56.287 0.164 0.000 1.272 19 K CB 0.373 32.947 32.500 0.124 0.000 1.914 19 K HN 0.149 nan 8.250 nan 0.000 0.454 20 Y N -1.109 119.214 120.300 0.038 0.000 2.972 20 Y HA 0.020 4.570 4.550 -0.000 0.000 0.418 20 Y C -0.680 175.238 175.900 0.029 0.000 1.047 20 Y CA -0.142 57.975 58.100 0.029 0.000 1.651 20 Y CB 0.188 38.662 38.460 0.024 0.000 1.678 20 Y HN 0.376 nan 8.280 nan 0.000 0.593 21 K N 0.179 120.608 120.400 0.047 0.000 7.254 21 K HA 0.135 4.455 4.320 0.000 0.000 0.294 21 K C -0.371 176.216 176.600 -0.022 0.000 1.646 21 K CA 0.454 56.776 56.287 0.057 0.000 0.925 21 K CB -1.607 30.957 32.500 0.107 0.000 0.838 21 K HN 1.712 nan 8.250 nan 0.000 0.426 22 G N 0.811 109.614 108.800 0.006 0.000 2.473 22 G HA2 0.556 4.516 3.960 0.000 0.000 0.298 22 G HA3 0.556 4.516 3.960 0.000 0.000 0.298 22 G C -2.050 172.851 174.900 0.001 0.000 1.575 22 G CA 0.070 45.164 45.100 -0.010 0.000 0.846 22 G HN 0.693 nan 8.290 nan 0.000 0.585 23 R N -0.212 120.283 120.500 -0.007 0.000 2.712 23 R HA 0.584 4.924 4.340 0.000 0.000 0.272 23 R C -1.383 174.904 176.300 -0.021 0.000 1.032 23 R CA -0.690 55.405 56.100 -0.009 0.000 0.874 23 R CB 1.854 32.154 30.300 -0.000 0.000 1.256 23 R HN 1.141 nan 8.270 nan 0.000 0.468 24 V N 3.708 123.607 119.914 -0.025 0.000 2.377 24 V HA 0.362 4.482 4.120 0.000 0.000 0.254 24 V C 0.579 176.651 176.094 -0.037 0.000 1.060 24 V CA 0.739 63.020 62.300 -0.032 0.000 1.068 24 V CB -0.384 31.420 31.823 -0.031 0.000 1.113 24 V HN 0.806 nan 8.190 nan 0.000 0.484 25 G N 5.144 113.920 108.800 -0.040 0.000 2.497 25 G HA2 -0.114 3.846 3.960 0.000 0.000 0.228 25 G HA3 -0.114 3.846 3.960 0.000 0.000 0.228 25 G C 0.377 175.254 174.900 -0.039 0.000 1.190 25 G CA 0.675 45.749 45.100 -0.042 0.000 0.857 25 G HN 0.908 nan 8.290 nan 0.000 0.526 26 K N -0.249 120.132 120.400 -0.032 0.000 2.230 26 K HA 0.268 4.588 4.320 0.000 0.000 0.219 26 K C 0.860 177.451 176.600 -0.016 0.000 1.033 26 K CA 0.789 57.055 56.287 -0.035 0.000 0.937 26 K CB 0.366 32.831 32.500 -0.059 0.000 1.018 26 K HN 0.618 nan 8.250 nan 0.000 0.463 27 V N 1.725 121.644 119.914 0.008 0.000 2.467 27 V HA 0.430 4.550 4.120 0.000 0.000 0.260 27 V C -1.420 174.715 176.094 0.069 0.000 0.963 27 V CA -1.164 61.152 62.300 0.026 0.000 0.856 27 V CB 0.817 32.651 31.823 0.019 0.000 1.087 27 V HN 0.110 nan 8.190 nan 0.000 0.467 28 K N 2.716 123.158 120.400 0.071 0.000 2.310 28 K HA 0.363 4.683 4.320 0.000 0.000 0.290 28 K C 0.499 177.166 176.600 0.111 0.000 1.077 28 K CA -0.057 56.315 56.287 0.141 0.000 0.922 28 K CB 1.622 34.142 32.500 0.033 0.000 1.057 28 K HN 0.923 nan 8.250 nan 0.000 0.479 29 E N 1.527 121.801 120.200 0.123 0.000 3.994 29 E HA 0.093 4.443 4.350 0.000 0.000 0.569 29 E C 0.282 176.928 176.600 0.077 0.000 0.320 29 E CA -0.606 55.837 56.400 0.073 0.000 3.540 29 E CB 0.075 29.802 29.700 0.045 0.000 2.366 29 E HN 0.142 nan 8.360 nan 0.000 0.353 30 V N -1.631 118.313 119.914 0.050 0.000 3.930 30 V HA -0.023 4.097 4.120 0.000 0.000 0.172 30 V C 1.785 177.889 176.094 0.017 0.000 1.399 30 V CA -0.081 62.242 62.300 0.039 0.000 1.191 30 V CB -0.364 31.473 31.823 0.024 0.000 1.204 30 V HN 0.456 nan 8.190 nan 0.000 0.584 31 L N 1.932 123.158 121.223 0.005 0.000 2.021 31 L HA -0.167 4.173 4.340 0.000 0.000 0.241 31 L C -0.054 176.806 176.870 -0.018 0.000 1.101 31 L CA 3.215 58.051 54.840 -0.007 0.000 0.830 31 L CB -2.503 39.551 42.059 -0.009 0.000 0.924 31 L HN 0.397 nan 8.230 nan 0.000 0.444 32 P HA -0.018 nan 4.420 nan 0.000 0.249 32 P C 0.433 177.696 177.300 -0.061 0.000 1.241 32 P CA 0.645 63.717 63.100 -0.046 0.000 0.781 32 P CB 0.361 32.027 31.700 -0.056 0.000 1.088 33 K N -2.248 118.127 120.400 -0.042 0.000 3.178 33 K HA -0.106 4.214 4.320 0.000 0.000 0.341 33 K C 0.404 176.958 176.600 -0.077 0.000 0.691 33 K CA 0.726 57.002 56.287 -0.018 0.000 1.493 33 K CB -1.604 30.879 32.500 -0.028 0.000 1.134 33 K HN 0.216 nan 8.250 nan 0.000 0.499 34 K N 0.748 121.000 120.400 -0.248 0.000 2.457 34 K HA 0.066 4.386 4.320 0.000 0.000 0.269 34 K C -0.179 176.184 176.600 -0.395 0.000 0.969 34 K CA 1.431 57.406 56.287 -0.519 0.000 0.921 34 K CB -0.075 32.248 32.500 -0.295 0.000 0.940 34 K HN 0.252 nan 8.250 nan 0.000 0.517 35 Y N -3.735 116.557 120.300 -0.012 0.000 2.786 35 Y HA 0.496 5.046 4.550 0.000 0.000 0.365 35 Y C -1.822 174.078 175.900 0.000 0.000 1.171 35 Y CA -1.641 56.456 58.100 -0.005 0.000 1.214 35 Y CB 0.730 39.187 38.460 -0.004 0.000 1.411 35 Y HN 0.506 nan 8.280 nan 0.000 0.485 36 A N 1.343 124.306 122.820 0.240 0.000 2.476 36 A HA 0.652 4.972 4.320 0.000 0.000 0.280 36 A C -1.159 176.491 177.584 0.110 0.000 1.081 36 A CA -0.281 51.852 52.037 0.160 0.000 0.753 36 A CB 0.777 19.832 19.000 0.091 0.000 1.248 36 A HN 1.872 nan 8.150 nan 0.000 0.424 37 V N 2.924 122.898 119.914 0.099 0.000 2.174 37 V HA 0.459 4.579 4.120 0.000 0.000 0.259 37 V C 1.054 177.160 176.094 0.020 0.000 1.261 37 V CA 0.529 62.850 62.300 0.036 0.000 1.137 37 V CB -0.957 30.872 31.823 0.011 0.000 1.290 37 V HN 1.405 nan 8.190 nan 0.000 0.486 38 I N 1.539 122.101 120.570 -0.014 0.000 4.103 38 I HA -0.378 3.792 4.170 0.000 0.000 0.112 38 I C 1.276 177.451 176.117 0.097 0.000 0.531 38 I CA 2.382 63.643 61.300 -0.066 0.000 1.135 38 I CB -0.554 37.336 38.000 -0.183 0.000 1.003 38 I HN 0.500 nan 8.210 nan 0.000 0.200 39 V N 0.356 120.329 119.914 0.098 0.000 4.164 39 V HA 0.058 4.178 4.120 0.000 0.000 0.262 39 V C 1.238 177.419 176.094 0.146 0.000 0.858 39 V CA 0.788 63.169 62.300 0.135 0.000 0.792 39 V CB 0.094 31.975 31.823 0.096 0.000 1.143 39 V HN 0.644 nan 8.190 nan 0.000 0.368 40 E N -0.612 119.658 120.200 0.117 0.000 9.124 40 E HA -0.197 4.153 4.350 0.000 0.000 0.465 40 E C 0.002 176.656 176.600 0.090 0.000 1.360 40 E CA 0.636 57.095 56.400 0.099 0.000 2.361 40 E CB -0.551 29.204 29.700 0.092 0.000 1.026 40 E HN 1.095 nan 8.360 nan 0.000 0.374 41 G N 1.117 109.955 108.800 0.063 0.000 2.655 41 G HA2 0.544 4.504 3.960 0.000 0.000 0.334 41 G HA3 0.544 4.504 3.960 0.000 0.000 0.334 41 G C -0.748 174.171 174.900 0.032 0.000 1.099 41 G CA -0.019 45.104 45.100 0.039 0.000 1.075 41 G HN 0.347 nan 8.290 nan 0.000 0.463 42 V N 1.999 121.933 119.914 0.034 0.000 3.049 42 V HA 0.741 4.861 4.120 0.000 0.000 0.309 42 V C -0.981 175.124 176.094 0.018 0.000 1.148 42 V CA -1.171 61.146 62.300 0.029 0.000 0.990 42 V CB 2.486 34.335 31.823 0.043 0.000 1.039 42 V HN 1.024 nan 8.190 nan 0.000 0.430 43 N N 0.898 119.605 118.700 0.013 0.000 3.126 43 N HA 0.344 5.084 4.740 0.000 0.000 0.233 43 N C -1.180 174.338 175.510 0.013 0.000 1.069 43 N CA -0.852 52.205 53.050 0.012 0.000 1.071 43 N CB 0.806 39.286 38.487 -0.012 0.000 1.683 43 N HN 0.754 nan 8.380 nan 0.000 0.586 44 I N -0.575 120.009 120.570 0.023 0.000 2.474 44 I HA 0.400 4.570 4.170 0.000 0.000 0.287 44 I C 0.791 176.922 176.117 0.024 0.000 1.048 44 I CA -1.238 60.075 61.300 0.021 0.000 1.383 44 I CB 1.299 39.314 38.000 0.025 0.000 1.412 44 I HN 0.513 nan 8.210 nan 0.000 0.531 45 V N 2.083 122.007 119.914 0.017 0.000 3.219 45 V HA 0.230 4.350 4.120 0.000 0.000 0.377 45 V C 0.892 177.002 176.094 0.025 0.000 1.275 45 V CA -0.574 61.737 62.300 0.019 0.000 1.366 45 V CB -1.791 30.037 31.823 0.008 0.000 1.282 45 V HN 0.771 nan 8.190 nan 0.000 0.487 46 K N 1.155 121.573 120.400 0.030 0.000 2.296 46 K HA 0.008 4.328 4.320 0.000 0.000 0.259 46 K C 0.423 177.040 176.600 0.030 0.000 1.000 46 K CA 0.477 56.781 56.287 0.028 0.000 0.844 46 K CB 0.235 32.752 32.500 0.029 0.000 1.008 46 K HN 0.522 nan 8.250 nan 0.000 0.532 47 K N 0.532 120.945 120.400 0.023 0.000 2.436 47 K HA 0.068 4.388 4.320 0.000 0.000 0.275 47 K C -0.318 176.298 176.600 0.027 0.000 0.999 47 K CA -0.229 56.070 56.287 0.021 0.000 0.980 47 K CB 0.633 33.142 32.500 0.014 0.000 0.919 47 K HN 0.513 nan 8.250 nan 0.000 0.484 48 A N 3.406 126.243 122.820 0.029 0.000 2.437 48 A HA 0.376 4.696 4.320 0.000 0.000 0.303 48 A C -0.096 177.499 177.584 0.019 0.000 1.324 48 A CA -0.469 51.590 52.037 0.036 0.000 0.983 48 A CB -0.258 18.768 19.000 0.044 0.000 1.142 48 A HN 0.446 nan 8.150 nan 0.000 0.541 49 V N 2.502 122.421 119.914 0.007 0.000 3.204 49 V HA 0.493 4.613 4.120 0.000 0.000 0.308 49 V C 1.001 177.083 176.094 -0.021 0.000 1.324 49 V CA -0.762 61.535 62.300 -0.005 0.000 1.042 49 V CB 1.480 33.300 31.823 -0.005 0.000 1.167 49 V HN 0.769 nan 8.190 nan 0.000 0.478 50 R N 0.131 120.616 120.500 -0.025 0.000 2.195 50 R HA 0.154 4.494 4.340 0.000 0.000 0.197 50 R C 1.761 178.035 176.300 -0.044 0.000 0.990 50 R CA 1.109 57.186 56.100 -0.038 0.000 1.048 50 R CB -0.677 29.607 30.300 -0.027 0.000 0.997 50 R HN 0.700 nan 8.270 nan 0.000 0.502 51 V N -1.424 118.472 119.914 -0.031 0.000 2.324 51 V HA -0.194 3.926 4.120 0.000 0.000 0.250 51 V C 1.247 177.319 176.094 -0.037 0.000 1.060 51 V CA 1.402 63.685 62.300 -0.028 0.000 1.042 51 V CB -0.797 31.017 31.823 -0.016 0.000 0.650 51 V HN 0.049 nan 8.190 nan 0.000 0.450 52 S N 1.828 117.502 115.700 -0.043 0.000 2.618 52 S HA 0.193 4.663 4.470 0.000 0.000 0.254 52 S C -0.781 173.755 174.600 -0.107 0.000 1.284 52 S CA 0.332 58.501 58.200 -0.053 0.000 0.975 52 S CB -0.202 62.976 63.200 -0.037 0.000 1.022 52 S HN 0.505 nan 8.310 nan 0.000 0.571 53 P HA -0.034 nan 4.420 nan 0.000 0.236 53 P C 0.391 177.424 177.300 -0.444 0.000 1.172 53 P CA 1.188 64.124 63.100 -0.274 0.000 0.759 53 P CB 0.134 31.655 31.700 -0.299 0.000 0.843 54 K N -2.220 117.975 120.400 -0.342 0.000 7.690 54 K HA -0.139 4.181 4.320 0.000 0.000 0.330 54 K C -0.316 176.174 176.600 -0.184 0.000 1.278 54 K CA 0.818 56.943 56.287 -0.270 0.000 1.420 54 K CB -1.884 30.436 32.500 -0.301 0.000 0.463 54 K HN 0.050 nan 8.250 nan 0.000 0.591 55 Y N 2.251 122.549 120.300 -0.002 0.000 2.607 55 Y HA 0.204 4.754 4.550 0.000 0.000 0.348 55 Y C -1.375 174.523 175.900 -0.004 0.000 1.261 55 Y CA -1.066 57.032 58.100 -0.004 0.000 1.480 55 Y CB -1.239 37.217 38.460 -0.007 0.000 1.358 55 Y HN 0.195 nan 8.280 nan 0.000 0.630 56 P HA -0.229 nan 4.420 nan 0.000 0.208 56 P C -0.096 177.281 177.300 0.129 0.000 1.180 56 P CA 1.710 64.881 63.100 0.118 0.000 0.935 56 P CB 0.027 31.776 31.700 0.080 0.000 0.785 57 Q N -0.624 119.259 119.800 0.138 0.000 3.261 57 Q HA 0.231 4.571 4.340 0.000 0.000 0.201 57 Q C 1.332 177.414 176.000 0.137 0.000 1.184 57 Q CA 0.874 56.740 55.803 0.105 0.000 1.233 57 Q CB -0.494 28.273 28.738 0.048 0.000 1.393 57 Q HN 0.312 nan 8.270 nan 0.000 0.695 58 G N -2.229 106.627 108.800 0.093 0.000 3.377 58 G HA2 0.635 4.595 3.960 0.000 0.000 0.182 58 G HA3 0.635 4.595 3.960 0.000 0.000 0.182 58 G C -0.465 174.473 174.900 0.064 0.000 1.166 58 G CA 0.062 45.215 45.100 0.088 0.000 0.771 58 G HN 0.706 nan 8.290 nan 0.000 0.701 59 G N -1.121 107.703 108.800 0.039 0.000 3.046 59 G HA2 0.435 4.395 3.960 0.000 0.000 0.137 59 G HA3 0.435 4.395 3.960 0.000 0.000 0.137 59 G C -0.882 174.015 174.900 -0.005 0.000 1.207 59 G CA -0.696 44.386 45.100 -0.031 0.000 1.218 59 G HN 0.347 nan 8.290 nan 0.000 0.625 60 F N 0.725 120.695 119.950 0.034 0.000 2.641 60 F HA 0.450 4.977 4.527 -0.000 0.000 0.350 60 F C 1.010 176.827 175.800 0.028 0.000 1.120 60 F CA 1.346 59.364 58.000 0.030 0.000 1.348 60 F CB 0.003 39.020 39.000 0.029 0.000 1.005 60 F HN 0.296 nan 8.300 nan 0.000 0.621 61 I N 0.160 120.903 120.570 0.287 0.000 2.010 61 I HA 0.035 4.205 4.170 0.000 0.000 0.319 61 I C -0.776 175.420 176.117 0.132 0.000 2.701 61 I CA -0.701 60.695 61.300 0.160 0.000 0.947 61 I CB 1.530 39.592 38.000 0.104 0.000 2.027 61 I HN 0.529 nan 8.210 nan 0.000 0.685 62 E N 1.777 122.036 120.200 0.098 0.000 2.415 62 E HA 0.675 5.025 4.350 0.000 0.000 0.255 62 E C -1.579 175.055 176.600 0.056 0.000 0.936 62 E CA -1.036 55.417 56.400 0.089 0.000 0.876 62 E CB 3.065 32.833 29.700 0.113 0.000 1.696 62 E HN 0.361 nan 8.360 nan 0.000 0.435 63 K N 0.622 121.049 120.400 0.046 0.000 2.663 63 K HA 0.227 4.547 4.320 0.000 0.000 0.267 63 K C -1.665 174.892 176.600 -0.072 0.000 1.004 63 K CA -0.297 55.967 56.287 -0.038 0.000 0.947 63 K CB 1.572 34.044 32.500 -0.046 0.000 1.372 63 K HN 0.362 nan 8.250 nan 0.000 0.411 64 E N 0.287 120.321 120.200 -0.277 0.000 2.401 64 E HA 0.506 4.856 4.350 0.000 0.000 0.276 64 E C -1.429 174.716 176.600 -0.758 0.000 1.184 64 E CA 0.281 56.501 56.400 -0.300 0.000 0.902 64 E CB 1.629 31.349 29.700 0.033 0.000 1.356 64 E HN 0.588 nan 8.360 nan 0.000 0.420 65 A N 0.221 122.820 122.820 -0.369 0.000 1.803 65 A HA 0.425 4.745 4.320 0.000 0.000 0.202 65 A C -1.986 175.634 177.584 0.060 0.000 1.802 65 A CA 0.351 52.228 52.037 -0.267 0.000 1.096 65 A CB -0.668 18.209 19.000 -0.205 0.000 1.046 65 A HN 0.352 nan 8.150 nan 0.000 0.568 66 P HA 0.099 nan 4.420 nan 0.000 0.330 66 P C 1.018 178.384 177.300 0.110 0.000 1.434 66 P CA -0.439 62.683 63.100 0.036 0.000 0.873 66 P CB 0.180 31.884 31.700 0.006 0.000 2.146 67 L N 0.113 121.445 121.223 0.181 0.000 2.638 67 L HA 0.051 4.391 4.340 0.000 0.000 0.158 67 L C 0.076 177.194 176.870 0.413 0.000 1.081 67 L CA 0.373 55.393 54.840 0.300 0.000 1.434 67 L CB -1.029 41.207 42.059 0.296 0.000 2.076 67 L HN 0.580 nan 8.230 nan 0.000 0.470 68 H N -1.943 117.165 119.070 0.065 0.000 3.215 68 H HA -0.043 4.513 4.556 0.000 0.000 0.335 68 H C -0.589 174.745 175.328 0.011 0.000 1.360 68 H CA 0.128 56.201 56.048 0.041 0.000 1.283 68 H CB -1.888 27.912 29.762 0.063 0.000 1.425 68 H HN 0.683 nan 8.280 nan 0.000 0.455 69 A N 0.316 123.186 122.820 0.083 0.000 2.504 69 A HA 0.922 5.242 4.320 0.000 0.000 0.285 69 A C -0.300 177.266 177.584 -0.029 0.000 1.261 69 A CA 0.060 52.102 52.037 0.008 0.000 0.741 69 A CB 2.689 21.681 19.000 -0.014 0.000 1.327 69 A HN 0.411 nan 8.150 nan 0.000 0.441 70 S N -1.558 114.110 115.700 -0.052 0.000 2.656 70 S HA 0.521 4.991 4.470 0.000 0.000 0.265 70 S C -1.201 173.361 174.600 -0.063 0.000 1.110 70 S CA 0.088 58.252 58.200 -0.060 0.000 0.821 70 S CB 0.942 64.110 63.200 -0.053 0.000 1.099 70 S HN 1.217 nan 8.310 nan 0.000 0.471 71 K N 0.136 120.501 120.400 -0.059 0.000 2.221 71 K HA 0.598 4.918 4.320 0.000 0.000 0.294 71 K C -0.583 175.992 176.600 -0.043 0.000 0.960 71 K CA -0.263 55.992 56.287 -0.054 0.000 1.024 71 K CB -0.298 32.167 32.500 -0.059 0.000 3.406 71 K HN 0.673 nan 8.250 nan 0.000 1.152 72 V N 3.159 123.050 119.914 -0.038 0.000 2.259 72 V HA 0.412 4.532 4.120 0.000 0.000 0.267 72 V C -1.115 174.963 176.094 -0.027 0.000 1.051 72 V CA -0.581 61.700 62.300 -0.031 0.000 0.830 72 V CB -0.441 31.365 31.823 -0.028 0.000 1.080 72 V HN 0.616 nan 8.190 nan 0.000 0.467 73 R N 5.005 125.489 120.500 -0.026 0.000 2.639 73 R HA 0.395 4.735 4.340 0.000 0.000 0.273 73 R C -2.140 174.148 176.300 -0.019 0.000 1.732 73 R CA -1.199 54.888 56.100 -0.023 0.000 1.586 73 R CB 0.645 30.930 30.300 -0.025 0.000 1.263 73 R HN 0.422 nan 8.270 nan 0.000 0.615 74 P HA -0.074 nan 4.420 nan 0.000 0.217 74 P C 0.918 178.212 177.300 -0.011 0.000 1.150 74 P CA 0.812 63.904 63.100 -0.013 0.000 0.832 74 P CB 0.492 32.186 31.700 -0.011 0.000 0.787 75 I N -3.256 117.308 120.570 -0.011 0.000 3.878 75 I HA 0.107 4.277 4.170 0.000 0.000 0.273 75 I C 0.051 176.162 176.117 -0.010 0.000 1.165 75 I CA 0.006 61.301 61.300 -0.009 0.000 1.360 75 I CB 0.044 38.040 38.000 -0.007 0.000 1.539 75 I HN -0.232 nan 8.210 nan 0.000 0.447 76 C N 3.141 122.435 119.300 -0.011 0.000 2.727 76 C HA 0.130 4.590 4.460 0.000 0.000 0.401 76 C C -0.483 174.499 174.990 -0.013 0.000 1.294 76 C CA -0.777 58.235 59.018 -0.011 0.000 2.134 76 C CB 0.272 28.006 27.740 -0.011 0.000 2.724 76 C HN 0.399 nan 8.230 nan 0.000 0.677 77 P HA 0.082 nan 4.420 nan 0.000 0.200 77 P C -0.641 176.649 177.300 -0.018 0.000 1.007 77 P CA 1.532 64.624 63.100 -0.014 0.000 0.916 77 P CB 0.133 31.826 31.700 -0.012 0.000 0.696 78 A N -3.777 119.032 122.820 -0.018 0.000 2.372 78 A HA 0.396 4.716 4.320 0.000 0.000 0.309 78 A C -0.240 177.331 177.584 -0.022 0.000 1.013 78 A CA -0.730 51.294 52.037 -0.023 0.000 0.978 78 A CB -0.352 18.632 19.000 -0.026 0.000 1.174 78 A HN 0.253 nan 8.150 nan 0.000 0.357 79 C N 0.690 119.977 119.300 -0.023 0.000 2.369 79 C HA 0.992 5.452 4.460 0.000 0.000 0.070 79 C C 1.976 176.949 174.990 -0.027 0.000 2.339 79 C CA 0.973 59.979 59.018 -0.021 0.000 1.698 79 C CB 0.811 28.541 27.740 -0.017 0.000 2.625 79 C HN 1.666 nan 8.230 nan 0.000 0.323 80 G N -0.264 108.520 108.800 -0.027 0.000 3.482 80 G HA2 0.287 4.247 3.960 0.000 0.000 0.120 80 G HA3 0.287 4.247 3.960 0.000 0.000 0.120 80 G C -1.003 173.879 174.900 -0.030 0.000 1.169 80 G CA -0.030 45.050 45.100 -0.034 0.000 1.382 80 G HN 0.490 nan 8.290 nan 0.000 0.629 81 K N 1.965 122.352 120.400 -0.022 0.000 2.637 81 K HA 0.484 4.804 4.320 0.000 0.000 0.248 81 K C -2.268 174.326 176.600 -0.009 0.000 0.971 81 K CA -1.307 54.971 56.287 -0.016 0.000 0.858 81 K CB 2.597 35.088 32.500 -0.016 0.000 1.170 81 K HN 0.311 nan 8.250 nan 0.000 0.443 82 P HA 0.268 nan 4.420 nan 0.000 0.302 82 P C -0.295 177.005 177.300 0.000 0.000 1.301 82 P CA -0.223 62.875 63.100 -0.003 0.000 0.745 82 P CB 0.623 32.321 31.700 -0.002 0.000 1.331 83 T N -3.671 110.884 114.554 0.002 0.000 2.591 83 T HA 0.855 5.205 4.350 0.000 0.000 0.274 83 T C -0.687 174.016 174.700 0.005 0.000 0.945 83 T CA -0.762 61.340 62.100 0.003 0.000 1.087 83 T CB 1.804 70.673 68.868 0.002 0.000 1.416 83 T HN 0.833 nan 8.240 nan 0.000 0.514 84 R N -1.724 118.779 120.500 0.004 0.000 3.012 84 R HA 0.661 5.001 4.340 0.000 0.000 0.287 84 R C -0.947 175.353 176.300 0.001 0.000 0.990 84 R CA -0.596 55.507 56.100 0.004 0.000 0.839 84 R CB 0.067 30.371 30.300 0.006 0.000 1.317 84 R HN 0.440 nan 8.270 nan 0.000 0.518 85 V N -1.181 118.733 119.914 -0.001 0.000 3.371 85 V HA 0.467 4.587 4.120 0.000 0.000 0.246 85 V C -0.114 175.977 176.094 -0.006 0.000 1.303 85 V CA 0.693 62.992 62.300 -0.003 0.000 1.156 85 V CB 0.087 31.909 31.823 -0.003 0.000 0.929 85 V HN 0.665 nan 8.190 nan 0.000 0.459 86 R N 0.295 120.792 120.500 -0.005 0.000 3.118 86 R HA 0.314 4.654 4.340 0.000 0.000 0.215 86 R C -0.144 176.153 176.300 -0.006 0.000 1.651 86 R CA 0.112 56.207 56.100 -0.010 0.000 1.020 86 R CB 0.435 30.728 30.300 -0.012 0.000 1.526 86 R HN 0.107 nan 8.270 nan 0.000 0.485 87 K N 0.363 120.762 120.400 -0.001 0.000 4.650 87 K HA 0.364 4.684 4.320 0.000 0.000 0.256 87 K C 0.204 176.813 176.600 0.016 0.000 1.139 87 K CA -0.619 55.673 56.287 0.007 0.000 1.927 87 K CB 0.095 32.603 32.500 0.012 0.000 2.928 87 K HN 0.013 nan 8.250 nan 0.000 0.661 88 K N 1.094 121.515 120.400 0.035 0.000 2.343 88 K HA -0.014 4.306 4.320 0.000 0.000 0.250 88 K C -0.301 176.357 176.600 0.096 0.000 1.087 88 K CA 0.143 56.473 56.287 0.073 0.000 0.853 88 K CB -0.402 32.148 32.500 0.083 0.000 1.133 88 K HN 0.167 nan 8.250 nan 0.000 0.509 89 F N 2.717 122.665 119.950 -0.003 0.000 2.390 89 F HA -0.008 4.519 4.527 -0.000 0.000 0.339 89 F C 1.020 176.818 175.800 -0.003 0.000 1.161 89 F CA 0.844 58.842 58.000 -0.003 0.000 0.940 89 F CB -0.599 38.399 39.000 -0.003 0.000 1.022 89 F HN 0.528 nan 8.300 nan 0.000 0.572 90 L N 2.284 123.327 121.223 -0.301 0.000 2.993 90 L HA -0.383 3.957 4.340 0.000 0.000 0.419 90 L C 1.164 177.984 176.870 -0.083 0.000 3.281 90 L CA 2.594 57.295 54.840 -0.231 0.000 2.356 90 L CB -1.421 40.493 42.059 -0.241 0.000 2.614 90 L HN 0.721 nan 8.230 nan 0.000 0.822 91 E N -2.225 117.964 120.200 -0.018 0.000 1.947 91 E HA 0.047 4.397 4.350 0.000 0.000 0.185 91 E C 0.110 176.729 176.600 0.031 0.000 0.897 91 E CA 0.633 57.035 56.400 0.003 0.000 1.263 91 E CB 0.026 29.721 29.700 -0.008 0.000 3.058 91 E HN 0.750 nan 8.360 nan 0.000 0.782 92 N N -0.662 118.075 118.700 0.062 0.000 3.312 92 N HA 0.437 5.177 4.740 0.000 0.000 0.361 92 N C 0.693 176.264 175.510 0.102 0.000 1.476 92 N CA 0.103 53.195 53.050 0.070 0.000 0.669 92 N CB 0.306 38.831 38.487 0.063 0.000 1.629 92 N HN 0.135 nan 8.380 nan 0.000 0.612 93 G N -0.029 108.819 108.800 0.081 0.000 2.356 93 G HA2 -0.190 3.770 3.960 0.000 0.000 0.233 93 G HA3 -0.190 3.770 3.960 0.000 0.000 0.233 93 G C -0.621 174.294 174.900 0.027 0.000 1.105 93 G CA -0.106 45.029 45.100 0.059 0.000 0.861 93 G HN 0.608 nan 8.290 nan 0.000 0.493 94 K N -0.502 119.909 120.400 0.018 0.000 2.127 94 K HA 0.741 5.061 4.320 0.000 0.000 0.240 94 K C 0.639 177.236 176.600 -0.006 0.000 1.024 94 K CA -0.539 55.752 56.287 0.006 0.000 0.918 94 K CB 1.023 33.526 32.500 0.006 0.000 1.108 94 K HN 0.122 nan 8.250 nan 0.000 0.485 95 K N 1.682 122.076 120.400 -0.011 0.000 3.564 95 K HA 0.085 4.405 4.320 0.000 0.000 0.154 95 K C -1.379 175.208 176.600 -0.022 0.000 1.056 95 K CA -0.056 56.220 56.287 -0.018 0.000 0.786 95 K CB -0.132 32.356 32.500 -0.021 0.000 0.802 95 K HN 0.535 nan 8.250 nan 0.000 0.451 96 I N 0.468 121.025 120.570 -0.023 0.000 9.095 96 I HA -0.331 3.839 4.170 0.000 0.000 0.126 96 I C -0.222 175.882 176.117 -0.021 0.000 1.859 96 I CA 1.220 62.505 61.300 -0.026 0.000 2.052 96 I CB -0.962 37.018 38.000 -0.034 0.000 3.938 96 I HN 0.681 nan 8.210 nan 0.000 0.174 97 R N 3.383 123.870 120.500 -0.021 0.000 2.831 97 R HA 0.891 5.231 4.340 0.000 0.000 0.266 97 R C -0.475 175.815 176.300 -0.017 0.000 1.051 97 R CA -0.742 55.348 56.100 -0.016 0.000 0.943 97 R CB 0.819 31.111 30.300 -0.012 0.000 1.228 97 R HN 0.132 nan 8.270 nan 0.000 0.467 98 V N -1.414 118.492 119.914 -0.014 0.000 2.543 98 V HA 0.256 4.376 4.120 0.000 0.000 0.232 98 V C 0.069 176.156 176.094 -0.011 0.000 1.087 98 V CA 0.607 62.899 62.300 -0.013 0.000 1.113 98 V CB 0.270 32.087 31.823 -0.011 0.000 0.779 98 V HN 0.793 nan 8.190 nan 0.000 0.495 99 C N -0.013 119.282 119.300 -0.008 0.000 3.280 99 C HA 0.770 5.230 4.460 0.000 0.000 0.334 99 C C 0.538 175.526 174.990 -0.004 0.000 0.977 99 C CA 0.095 59.109 59.018 -0.006 0.000 1.264 99 C CB -0.181 27.556 27.740 -0.006 0.000 1.688 99 C HN 0.730 nan 8.230 nan 0.000 0.592 100 A N 2.567 125.385 122.820 -0.003 0.000 3.479 100 A HA 0.286 4.606 4.320 0.000 0.000 0.114 100 A C 0.687 178.271 177.584 0.001 0.000 1.320 100 A CA 0.612 52.649 52.037 -0.001 0.000 1.360 100 A CB -0.338 18.662 19.000 -0.000 0.000 1.111 100 A HN 0.611 nan 8.150 nan 0.000 0.505 101 K N -1.435 118.965 120.400 0.001 0.000 2.183 101 K HA 0.306 4.626 4.320 0.000 0.000 0.145 101 K C -0.139 176.461 176.600 0.001 0.000 2.020 101 K CA 0.532 56.821 56.287 0.004 0.000 1.116 101 K CB 0.341 32.847 32.500 0.010 0.000 2.056 101 K HN 1.684 nan 8.250 nan 0.000 0.480 102 C N -0.223 119.075 119.300 -0.002 0.000 3.171 102 C HA 0.916 5.376 4.460 0.000 0.000 0.336 102 C C -0.039 174.946 174.990 -0.008 0.000 1.198 102 C CA 0.293 59.307 59.018 -0.006 0.000 1.319 102 C CB 1.277 29.014 27.740 -0.005 0.000 1.682 102 C HN 0.725 nan 8.230 nan 0.000 0.497 103 G N 0.000 108.793 108.800 -0.011 0.000 5.446 103 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 103 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 103 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 103 G HN 0.000 nan 8.290 nan 0.000 0.925