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 3f1e_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 R N 0.517 120.958 120.500 -0.099 0.000 2.707 2 R HA 0.626 4.966 4.340 0.000 0.000 0.272 2 R C -0.703 175.282 176.300 -0.524 0.000 1.011 2 R CA -1.075 54.837 56.100 -0.313 0.000 0.893 2 R CB 3.364 33.414 30.300 -0.417 0.000 1.233 2 R HN 0.606 nan 8.270 nan 0.000 0.464 3 R N 1.732 121.953 120.500 -0.465 0.000 2.389 3 R HA 0.243 4.583 4.340 0.000 0.000 0.295 3 R C -1.292 174.718 176.300 -0.484 0.000 1.075 3 R CA 0.324 56.221 56.100 -0.338 0.000 1.005 3 R CB 0.433 30.640 30.300 -0.154 0.000 0.987 3 R HN 0.442 nan 8.270 nan 0.000 0.452 4 Y N 1.567 121.854 120.300 -0.022 0.000 2.457 4 Y HA 0.253 4.803 4.550 0.000 0.000 0.343 4 Y C -0.597 175.246 175.900 -0.095 0.000 0.994 4 Y CA -1.001 57.075 58.100 -0.039 0.000 1.031 4 Y CB 2.273 40.706 38.460 -0.044 0.000 1.246 4 Y HN 0.543 nan 8.280 nan 0.000 0.449 5 E N 2.585 122.837 120.200 0.087 0.000 2.081 5 E HA 0.474 4.824 4.350 0.000 0.000 0.276 5 E C -1.170 175.363 176.600 -0.111 0.000 0.950 5 E CA -0.653 55.672 56.400 -0.125 0.000 0.776 5 E CB 1.690 31.425 29.700 0.059 0.000 1.094 5 E HN 0.250 nan 8.360 nan 0.000 0.402 6 V N 4.185 123.970 119.914 -0.216 0.000 2.383 6 V HA 0.186 4.306 4.120 0.000 0.000 0.275 6 V C -0.245 175.808 176.094 -0.068 0.000 1.036 6 V CA -0.776 61.440 62.300 -0.140 0.000 0.889 6 V CB 0.960 32.657 31.823 -0.210 0.000 0.985 6 V HN 0.592 nan 8.190 nan 0.000 0.459 7 N N 4.912 123.629 118.700 0.030 0.000 2.405 7 N HA 0.740 5.480 4.740 0.000 0.000 0.299 7 N C -0.894 174.654 175.510 0.064 0.000 1.075 7 N CA -0.430 52.702 53.050 0.138 0.000 0.884 7 N CB 1.927 40.543 38.487 0.215 0.000 1.194 7 N HN 0.532 nan 8.380 nan 0.000 0.491 8 I N 0.877 121.498 120.570 0.085 0.000 2.586 8 I HA 0.262 4.432 4.170 0.000 0.000 0.288 8 I C -1.090 174.993 176.117 -0.056 0.000 1.147 8 I CA -0.933 60.373 61.300 0.010 0.000 1.047 8 I CB 2.019 40.029 38.000 0.016 0.000 1.244 8 I HN 0.017 nan 8.210 nan 0.000 0.429 9 V N 6.811 126.630 119.914 -0.159 0.000 2.398 9 V HA 0.457 4.577 4.120 0.000 0.000 0.286 9 V C -0.137 175.865 176.094 -0.152 0.000 1.026 9 V CA -0.442 61.656 62.300 -0.337 0.000 0.868 9 V CB 1.756 33.276 31.823 -0.505 0.000 0.982 9 V HN 0.396 nan 8.190 nan 0.000 0.443 10 L N 3.611 124.791 121.223 -0.072 0.000 2.334 10 L HA 0.496 4.836 4.340 0.000 0.000 0.272 10 L C 0.528 177.403 176.870 0.008 0.000 1.020 10 L CA -0.493 54.350 54.840 0.005 0.000 0.812 10 L CB 1.117 43.215 42.059 0.065 0.000 1.264 10 L HN 0.598 nan 8.230 nan 0.000 0.439 11 N N 3.722 122.417 118.700 -0.009 0.000 2.347 11 N HA -0.046 4.694 4.740 0.000 0.000 0.278 11 N C -1.685 173.829 175.510 0.007 0.000 1.367 11 N CA -0.880 52.166 53.050 -0.005 0.000 0.898 11 N CB 0.620 39.098 38.487 -0.016 0.000 1.203 11 N HN 0.335 nan 8.380 nan 0.000 0.491 12 P HA -0.152 nan 4.420 nan 0.000 0.215 12 P C -0.373 176.947 177.300 0.032 0.000 1.157 12 P CA 1.253 64.401 63.100 0.081 0.000 0.874 12 P CB 0.153 31.906 31.700 0.088 0.000 0.790 13 N N 1.404 120.113 118.700 0.015 0.000 2.807 13 N HA 0.263 5.003 4.740 0.000 0.000 0.259 13 N C -0.006 175.493 175.510 -0.018 0.000 1.149 13 N CA 0.102 53.154 53.050 0.003 0.000 1.042 13 N CB -0.189 38.303 38.487 0.009 0.000 1.367 13 N HN 0.300 nan 8.380 nan 0.000 0.516 14 L N -1.282 119.918 121.223 -0.038 0.000 2.612 14 L HA 0.538 4.878 4.340 0.000 0.000 0.256 14 L C -1.116 175.714 176.870 -0.067 0.000 0.949 14 L CA -1.249 53.560 54.840 -0.051 0.000 0.867 14 L CB 1.743 43.765 42.059 -0.062 0.000 1.417 14 L HN -0.013 nan 8.230 nan 0.000 0.414 15 D N 2.197 122.566 120.400 -0.052 0.000 2.390 15 D HA -0.035 4.605 4.640 0.000 0.000 0.236 15 D C 1.065 177.322 176.300 -0.072 0.000 1.189 15 D CA 0.003 53.974 54.000 -0.049 0.000 0.887 15 D CB 0.648 41.428 40.800 -0.033 0.000 1.198 15 D HN 0.715 nan 8.370 nan 0.000 0.444 16 Q N 0.856 120.618 119.800 -0.062 0.000 2.439 16 Q HA -0.134 4.206 4.340 0.000 0.000 0.211 16 Q C 1.067 177.034 176.000 -0.055 0.000 0.978 16 Q CA 0.980 56.741 55.803 -0.070 0.000 0.897 16 Q CB -0.694 28.021 28.738 -0.038 0.000 0.956 16 Q HN 0.468 nan 8.270 nan 0.000 0.483 17 S N 2.073 117.747 115.700 -0.044 0.000 2.331 17 S HA -0.113 4.357 4.470 0.000 0.000 0.208 17 S C 1.878 176.454 174.600 -0.039 0.000 1.032 17 S CA 0.689 58.869 58.200 -0.033 0.000 0.991 17 S CB -0.371 62.814 63.200 -0.025 0.000 0.980 17 S HN 0.262 nan 8.310 nan 0.000 0.433 18 Q N 1.074 120.849 119.800 -0.042 0.000 2.173 18 Q HA -0.136 4.204 4.340 0.000 0.000 0.208 18 Q C 2.171 178.136 176.000 -0.058 0.000 0.989 18 Q CA 1.104 56.882 55.803 -0.043 0.000 0.872 18 Q CB -0.781 27.931 28.738 -0.042 0.000 0.909 18 Q HN 0.509 nan 8.270 nan 0.000 0.420 19 L N -0.010 121.160 121.223 -0.088 0.000 1.961 19 L HA -0.122 4.218 4.340 0.000 0.000 0.209 19 L C 2.226 179.045 176.870 -0.084 0.000 1.075 19 L CA 1.488 56.248 54.840 -0.133 0.000 0.749 19 L CB -0.534 41.377 42.059 -0.246 0.000 0.890 19 L HN 0.179 nan 8.230 nan 0.000 0.433 20 A N -0.271 122.510 122.820 -0.065 0.000 2.084 20 A HA -0.218 4.102 4.320 0.000 0.000 0.221 20 A C 2.138 179.717 177.584 -0.009 0.000 1.161 20 A CA 1.489 53.514 52.037 -0.020 0.000 0.653 20 A CB -0.793 18.200 19.000 -0.011 0.000 0.802 20 A HN 0.495 nan 8.150 nan 0.000 0.457 21 L N 0.023 121.233 121.223 -0.021 0.000 1.988 21 L HA -0.112 4.228 4.340 0.000 0.000 0.207 21 L C 2.359 179.224 176.870 -0.010 0.000 1.071 21 L CA 2.161 56.992 54.840 -0.015 0.000 0.744 21 L CB -1.313 40.734 42.059 -0.021 0.000 0.893 21 L HN 0.441 nan 8.230 nan 0.000 0.433 22 E N -0.050 120.141 120.200 -0.015 0.000 2.153 22 E HA -0.225 4.125 4.350 0.000 0.000 0.194 22 E C 2.011 178.619 176.600 0.014 0.000 0.988 22 E CA 0.774 57.170 56.400 -0.007 0.000 0.811 22 E CB -0.134 29.558 29.700 -0.014 0.000 0.746 22 E HN 0.514 nan 8.360 nan 0.000 0.466 23 K N 0.591 121.008 120.400 0.029 0.000 2.280 23 K HA -0.160 4.160 4.320 0.000 0.000 0.202 23 K C 2.032 178.671 176.600 0.065 0.000 1.047 23 K CA 0.938 57.270 56.287 0.075 0.000 0.942 23 K CB 0.075 32.627 32.500 0.087 0.000 0.739 23 K HN -0.009 nan 8.250 nan 0.000 0.457 24 E N 1.525 121.744 120.200 0.032 0.000 2.021 24 E HA -0.112 4.238 4.350 0.000 0.000 0.189 24 E C 1.793 178.397 176.600 0.007 0.000 0.980 24 E CA 0.913 57.326 56.400 0.022 0.000 0.803 24 E CB -0.052 29.653 29.700 0.008 0.000 0.766 24 E HN 0.038 nan 8.360 nan 0.000 0.449 25 I N 1.308 121.874 120.570 -0.006 0.000 2.236 25 I HA -0.306 3.864 4.170 0.000 0.000 0.249 25 I C 2.445 178.542 176.117 -0.033 0.000 1.102 25 I CA 1.295 62.581 61.300 -0.023 0.000 1.365 25 I CB -1.362 36.624 38.000 -0.023 0.000 1.051 25 I HN 0.217 nan 8.210 nan 0.000 0.420 26 I N 0.778 121.335 120.570 -0.022 0.000 2.076 26 I HA -0.331 3.839 4.170 0.000 0.000 0.237 26 I C 2.887 178.975 176.117 -0.048 0.000 1.059 26 I CA 1.466 62.736 61.300 -0.051 0.000 1.317 26 I CB -0.513 37.465 38.000 -0.036 0.000 1.037 26 I HN 0.302 nan 8.210 nan 0.000 0.398 27 Q N 0.975 120.782 119.800 0.012 0.000 2.062 27 Q HA -0.270 4.070 4.340 0.000 0.000 0.209 27 Q C 2.222 178.209 176.000 -0.021 0.000 0.996 27 Q CA 1.849 57.670 55.803 0.029 0.000 0.859 27 Q CB -0.797 27.974 28.738 0.056 0.000 0.920 27 Q HN 0.566 nan 8.270 nan 0.000 0.415 28 R N 0.790 121.269 120.500 -0.035 0.000 2.115 28 R HA -0.191 4.149 4.340 0.000 0.000 0.239 28 R C 2.476 178.705 176.300 -0.120 0.000 1.133 28 R CA 1.658 57.718 56.100 -0.067 0.000 0.935 28 R CB -0.858 29.404 30.300 -0.065 0.000 0.853 28 R HN 0.367 nan 8.270 nan 0.000 0.433 29 A N 1.457 124.197 122.820 -0.133 0.000 1.884 29 A HA -0.207 4.113 4.320 0.000 0.000 0.219 29 A C 2.302 179.770 177.584 -0.195 0.000 1.197 29 A CA 1.620 53.533 52.037 -0.207 0.000 0.637 29 A CB -0.794 18.136 19.000 -0.117 0.000 0.827 29 A HN 0.215 nan 8.150 nan 0.000 0.450 30 L N -0.898 120.268 121.223 -0.096 0.000 1.978 30 L HA -0.291 4.049 4.340 0.000 0.000 0.218 30 L C 2.743 179.593 176.870 -0.034 0.000 1.075 30 L CA 2.267 57.081 54.840 -0.043 0.000 0.767 30 L CB -0.629 41.409 42.059 -0.035 0.000 0.890 30 L HN 0.611 nan 8.230 nan 0.000 0.434 31 E N 0.351 120.521 120.200 -0.050 0.000 2.085 31 E HA -0.250 4.100 4.350 0.000 0.000 0.194 31 E C 1.895 178.452 176.600 -0.071 0.000 0.994 31 E CA 1.674 58.051 56.400 -0.038 0.000 0.801 31 E CB -0.106 29.573 29.700 -0.033 0.000 0.743 31 E HN 0.565 nan 8.360 nan 0.000 0.453 32 N N -0.912 117.683 118.700 -0.176 0.000 2.192 32 N HA -0.189 4.551 4.740 0.000 0.000 0.188 32 N C 0.844 176.241 175.510 -0.189 0.000 1.013 32 N CA 1.104 53.995 53.050 -0.266 0.000 0.863 32 N CB -0.102 38.078 38.487 -0.512 0.000 0.990 32 N HN 0.301 nan 8.380 nan 0.000 0.430 33 Y N -0.449 119.838 120.300 -0.021 0.000 2.532 33 Y HA 0.240 4.790 4.550 0.000 0.000 0.283 33 Y C 1.481 177.375 175.900 -0.011 0.000 1.181 33 Y CA -0.520 57.567 58.100 -0.022 0.000 1.256 33 Y CB 0.712 39.149 38.460 -0.039 0.000 1.112 33 Y HN 0.080 nan 8.280 nan 0.000 0.521 34 G N 0.510 109.377 108.800 0.113 0.000 2.184 34 G HA2 -0.323 3.637 3.960 0.000 0.000 0.264 34 G HA3 -0.323 3.637 3.960 0.000 0.000 0.264 34 G C 0.488 175.431 174.900 0.073 0.000 0.975 34 G CA -0.036 45.111 45.100 0.079 0.000 0.642 34 G HN 0.583 nan 8.290 nan 0.000 0.536 35 A N -0.265 122.602 122.820 0.078 0.000 2.507 35 A HA 0.582 4.902 4.320 0.000 0.000 0.235 35 A C 0.843 178.459 177.584 0.054 0.000 1.070 35 A CA 1.154 53.232 52.037 0.068 0.000 0.768 35 A CB 0.235 19.266 19.000 0.052 0.000 1.011 35 A HN 0.839 nan 8.150 nan 0.000 0.502 36 R N 2.208 122.742 120.500 0.056 0.000 2.545 36 R HA 0.436 4.776 4.340 0.000 0.000 0.289 36 R C -1.139 175.191 176.300 0.050 0.000 1.327 36 R CA -0.434 55.694 56.100 0.047 0.000 1.040 36 R CB 0.967 31.290 30.300 0.039 0.000 1.176 36 R HN 0.626 nan 8.270 nan 0.000 0.518 37 V N 2.644 122.594 119.914 0.059 0.000 3.139 37 V HA 0.160 4.280 4.120 0.000 0.000 0.307 37 V C 0.711 176.830 176.094 0.042 0.000 1.095 37 V CA 0.231 62.574 62.300 0.071 0.000 1.160 37 V CB 1.120 33.005 31.823 0.104 0.000 1.003 37 V HN 0.804 nan 8.190 nan 0.000 0.489 38 E N -0.064 120.153 120.200 0.028 0.000 2.245 38 E HA 0.337 4.687 4.350 0.000 0.000 0.199 38 E C -0.819 175.796 176.600 0.024 0.000 0.951 38 E CA -1.237 55.179 56.400 0.026 0.000 0.866 38 E CB 0.769 30.486 29.700 0.029 0.000 2.026 38 E HN 0.570 nan 8.360 nan 0.000 0.436 39 K N 1.534 121.976 120.400 0.070 0.000 2.510 39 K HA -0.037 4.283 4.320 0.000 0.000 0.272 39 K C -1.152 175.542 176.600 0.156 0.000 1.025 39 K CA 0.403 56.778 56.287 0.147 0.000 1.134 39 K CB 0.115 32.771 32.500 0.261 0.000 0.827 39 K HN 0.243 nan 8.250 nan 0.000 0.485 40 V N 5.667 125.658 119.914 0.128 0.000 2.501 40 V HA 0.199 4.319 4.120 0.000 0.000 0.277 40 V C -1.423 174.729 176.094 0.097 0.000 1.004 40 V CA -0.564 61.746 62.300 0.017 0.000 0.862 40 V CB 1.337 32.963 31.823 -0.328 0.000 1.035 40 V HN 0.828 nan 8.190 nan 0.000 0.448 41 E N 4.490 124.888 120.200 0.330 0.000 2.115 41 E HA 0.315 4.665 4.350 0.000 0.000 0.282 41 E C -0.440 176.228 176.600 0.115 0.000 0.987 41 E CA -0.180 56.307 56.400 0.145 0.000 0.797 41 E CB 1.807 31.516 29.700 0.015 0.000 1.086 41 E HN 0.727 nan 8.360 nan 0.000 0.397 42 E N 4.155 124.378 120.200 0.039 0.000 1.998 42 E HA 0.048 4.398 4.350 0.000 0.000 0.257 42 E C 0.223 176.793 176.600 -0.050 0.000 1.038 42 E CA -0.261 56.155 56.400 0.027 0.000 0.869 42 E CB 0.351 30.082 29.700 0.052 0.000 1.135 42 E HN 0.449 nan 8.360 nan 0.000 0.430 43 L N 3.991 125.176 121.223 -0.062 0.000 2.633 43 L HA 0.108 4.448 4.340 0.000 0.000 0.235 43 L C 0.992 177.728 176.870 -0.223 0.000 1.163 43 L CA 1.570 56.330 54.840 -0.133 0.000 0.859 43 L CB -0.643 41.317 42.059 -0.165 0.000 0.973 43 L HN 0.800 nan 8.230 nan 0.000 0.451 44 G N -0.858 107.672 108.800 -0.450 0.000 2.564 44 G HA2 -0.355 3.605 3.960 0.000 0.000 0.273 44 G HA3 -0.355 3.605 3.960 0.000 0.000 0.273 44 G C -0.065 174.510 174.900 -0.541 0.000 1.242 44 G CA 0.080 44.654 45.100 -0.877 0.000 0.951 44 G HN 0.235 nan 8.290 nan 0.000 0.564 45 L N 0.817 121.967 121.223 -0.122 0.000 2.474 45 L HA 0.658 4.998 4.340 0.000 0.000 0.259 45 L C 1.249 178.149 176.870 0.050 0.000 1.232 45 L CA 0.689 55.596 54.840 0.112 0.000 0.821 45 L CB 0.455 42.612 42.059 0.163 0.000 1.108 45 L HN 0.776 nan 8.230 nan 0.000 0.495 46 R N 0.747 121.313 120.500 0.110 0.000 2.728 46 R HA 0.257 4.597 4.340 0.000 0.000 0.259 46 R C -1.316 175.016 176.300 0.052 0.000 1.057 46 R CA -0.909 55.179 56.100 -0.020 0.000 0.908 46 R CB 1.519 31.625 30.300 -0.322 0.000 1.259 46 R HN 0.533 nan 8.270 nan 0.000 0.472 47 R N 2.432 122.927 120.500 -0.008 0.000 2.298 47 R HA 0.340 4.680 4.340 0.000 0.000 0.310 47 R C -0.084 176.210 176.300 -0.010 0.000 1.068 47 R CA -0.246 55.856 56.100 0.004 0.000 0.957 47 R CB 0.525 30.819 30.300 -0.011 0.000 1.003 47 R HN 0.343 nan 8.270 nan 0.000 0.454 48 L N 2.237 123.456 121.223 -0.007 0.000 2.375 48 L HA 0.261 4.601 4.340 0.000 0.000 0.271 48 L C 1.411 178.224 176.870 -0.096 0.000 1.107 48 L CA -0.284 54.508 54.840 -0.080 0.000 0.806 48 L CB 1.355 43.328 42.059 -0.144 0.000 1.146 48 L HN 0.727 nan 8.230 nan 0.000 0.447 49 A N 2.628 125.371 122.820 -0.128 0.000 1.854 49 A HA -0.063 4.257 4.320 0.000 0.000 0.214 49 A C 0.552 178.156 177.584 0.034 0.000 1.192 49 A CA 0.973 52.996 52.037 -0.023 0.000 0.611 49 A CB -0.436 18.590 19.000 0.044 0.000 0.832 49 A HN 0.684 nan 8.150 nan 0.000 0.442 50 Y N -0.334 119.990 120.300 0.039 0.000 2.320 50 Y HA 0.623 5.173 4.550 0.000 0.000 0.334 50 Y C -2.677 173.246 175.900 0.038 0.000 1.055 50 Y CA -4.127 53.993 58.100 0.034 0.000 1.143 50 Y CB 0.020 38.498 38.460 0.030 0.000 1.193 50 Y HN 0.015 nan 8.280 nan 0.000 0.477 51 P HA 0.058 nan 4.420 nan 0.000 0.260 51 P C -0.230 177.140 177.300 0.117 0.000 1.207 51 P CA 0.534 63.679 63.100 0.074 0.000 0.780 51 P CB 0.783 32.531 31.700 0.079 0.000 0.789 52 I N 2.521 123.116 120.570 0.042 0.000 2.519 52 I HA 0.173 4.343 4.170 0.000 0.000 0.287 52 I C 1.059 177.207 176.117 0.051 0.000 1.047 52 I CA -0.125 61.220 61.300 0.075 0.000 1.381 52 I CB 0.780 38.791 38.000 0.018 0.000 1.417 52 I HN 0.513 nan 8.210 nan 0.000 0.540 53 A N 5.658 128.511 122.820 0.055 0.000 2.799 53 A HA -0.262 4.058 4.320 0.000 0.000 0.287 53 A C 1.079 178.682 177.584 0.031 0.000 1.484 53 A CA 1.296 53.353 52.037 0.034 0.000 0.813 53 A CB -1.434 17.577 19.000 0.019 0.000 1.009 53 A HN 0.864 nan 8.150 nan 0.000 0.545 54 K N -2.067 118.357 120.400 0.041 0.000 3.500 54 K HA -0.210 4.110 4.320 0.000 0.000 0.313 54 K C -0.338 176.280 176.600 0.031 0.000 1.338 54 K CA 1.532 57.840 56.287 0.035 0.000 0.963 54 K CB -1.751 30.765 32.500 0.026 0.000 1.267 54 K HN 1.104 nan 8.250 nan 0.000 0.448 55 D N -0.129 120.289 120.400 0.030 0.000 2.855 55 D HA 0.196 4.836 4.640 0.000 0.000 0.241 55 D C -2.141 174.173 176.300 0.022 0.000 1.277 55 D CA -1.585 52.430 54.000 0.025 0.000 0.918 55 D CB 1.911 42.725 40.800 0.022 0.000 1.462 55 D HN -0.223 nan 8.370 nan 0.000 0.559 56 P HA -0.019 nan 4.420 nan 0.000 0.242 56 P C 0.133 177.447 177.300 0.022 0.000 1.197 56 P CA 0.559 63.667 63.100 0.013 0.000 0.765 56 P CB 0.681 32.391 31.700 0.017 0.000 0.936 57 Q N -0.349 119.473 119.800 0.038 0.000 2.180 57 Q HA 0.645 4.985 4.340 0.000 0.000 0.241 57 Q C 0.101 176.148 176.000 0.079 0.000 0.970 57 Q CA -0.692 55.152 55.803 0.069 0.000 0.919 57 Q CB 1.731 30.514 28.738 0.074 0.000 1.222 57 Q HN 0.023 nan 8.270 nan 0.000 0.482 58 G N 0.578 109.465 108.800 0.146 0.000 2.750 58 G HA2 0.261 4.221 3.960 0.000 0.000 0.298 58 G HA3 0.261 4.221 3.960 0.000 0.000 0.298 58 G C -2.205 172.811 174.900 0.193 0.000 1.412 58 G CA -0.493 44.660 45.100 0.087 0.000 1.078 58 G HN 0.426 nan 8.290 nan 0.000 0.573 59 Y N 1.226 121.514 120.300 -0.020 0.000 2.301 59 Y HA 0.721 5.271 4.550 0.000 0.000 0.328 59 Y C -0.680 175.183 175.900 -0.061 0.000 1.242 59 Y CA -0.246 57.899 58.100 0.076 0.000 1.323 59 Y CB 0.957 39.439 38.460 0.037 0.000 1.266 59 Y HN 0.369 nan 8.280 nan 0.000 0.527 60 F N 4.462 124.226 119.950 -0.311 0.000 2.547 60 F HA 0.532 5.059 4.527 0.000 0.000 0.316 60 F C -1.402 174.372 175.800 -0.045 0.000 1.121 60 F CA -0.771 57.167 58.000 -0.103 0.000 0.911 60 F CB 1.374 40.311 39.000 -0.105 0.000 1.179 60 F HN 0.164 nan 8.300 nan 0.000 0.443 61 L N 2.124 123.513 121.223 0.277 0.000 2.354 61 L HA 0.586 4.926 4.340 0.000 0.000 0.264 61 L C -1.617 175.539 176.870 0.476 0.000 1.008 61 L CA -1.059 53.992 54.840 0.352 0.000 0.819 61 L CB 2.059 44.396 42.059 0.464 0.000 1.339 61 L HN 0.729 nan 8.230 nan 0.000 0.420 62 W N 2.135 123.574 121.300 0.230 0.000 3.216 62 W HA 0.569 5.229 4.660 0.000 0.000 0.335 62 W C -1.741 174.893 176.519 0.192 0.000 1.077 62 W CA -0.529 56.963 57.345 0.244 0.000 1.252 62 W CB 0.844 30.381 29.460 0.127 0.000 1.312 62 W HN 0.393 nan 8.180 nan 0.000 0.446 63 Y N 2.567 122.499 120.300 -0.613 0.000 2.782 63 Y HA 0.646 5.196 4.550 0.000 0.000 0.329 63 Y C 0.146 175.400 175.900 -1.077 0.000 1.192 63 Y CA -1.139 56.603 58.100 -0.597 0.000 1.216 63 Y CB 1.829 40.125 38.460 -0.273 0.000 1.447 63 Y HN 0.291 nan 8.280 nan 0.000 0.616 64 Q N 1.427 121.015 119.800 -0.353 0.000 2.598 64 Q HA 0.489 4.829 4.340 0.000 0.000 0.237 64 Q C -2.198 173.762 176.000 -0.066 0.000 0.914 64 Q CA -0.374 55.256 55.803 -0.288 0.000 1.065 64 Q CB 2.161 30.704 28.738 -0.325 0.000 1.586 64 Q HN 0.633 nan 8.270 nan 0.000 0.484 65 V N -0.003 119.909 119.914 -0.003 0.000 3.202 65 V HA 0.725 4.845 4.120 0.000 0.000 0.306 65 V C -1.209 174.915 176.094 0.049 0.000 1.283 65 V CA -0.826 61.499 62.300 0.041 0.000 1.065 65 V CB 2.355 34.219 31.823 0.068 0.000 1.079 65 V HN 0.781 nan 8.190 nan 0.000 0.448 66 E N 2.215 122.443 120.200 0.047 0.000 2.202 66 E HA 0.855 5.205 4.350 0.000 0.000 0.272 66 E C -0.662 175.994 176.600 0.094 0.000 0.951 66 E CA -0.644 55.780 56.400 0.040 0.000 0.813 66 E CB 1.959 31.667 29.700 0.014 0.000 1.151 66 E HN 0.875 nan 8.360 nan 0.000 0.398 67 M N -0.625 119.054 119.600 0.130 0.000 2.755 67 M HA 0.363 4.843 4.480 0.000 0.000 0.276 67 M C -2.965 173.431 176.300 0.159 0.000 1.129 67 M CA -2.065 53.321 55.300 0.144 0.000 0.832 67 M CB 1.842 34.539 32.600 0.162 0.000 1.700 67 M HN 0.054 nan 8.290 nan 0.000 0.518 68 P HA -0.021 nan 4.420 nan 0.000 0.261 68 P C 0.236 177.601 177.300 0.108 0.000 1.203 68 P CA 0.463 63.613 63.100 0.084 0.000 0.767 68 P CB 0.342 32.073 31.700 0.050 0.000 0.785 69 E N 4.512 124.800 120.200 0.146 0.000 2.130 69 E HA -0.261 4.090 4.350 0.000 0.000 0.196 69 E C 0.852 177.483 176.600 0.051 0.000 0.998 69 E CA 1.796 58.310 56.400 0.190 0.000 0.806 69 E CB -0.983 28.825 29.700 0.180 0.000 0.738 69 E HN 0.489 nan 8.360 nan 0.000 0.459 70 D N 1.286 121.699 120.400 0.021 0.000 2.218 70 D HA -0.199 4.441 4.640 0.000 0.000 0.204 70 D C 1.719 177.975 176.300 -0.073 0.000 0.976 70 D CA 0.983 54.971 54.000 -0.020 0.000 0.853 70 D CB -0.490 40.302 40.800 -0.014 0.000 0.939 70 D HN 0.249 nan 8.370 nan 0.000 0.481 71 R N 0.042 120.488 120.500 -0.089 0.000 2.290 71 R HA 0.154 4.494 4.340 0.000 0.000 0.197 71 R C 2.218 178.358 176.300 -0.266 0.000 0.913 71 R CA 0.092 56.080 56.100 -0.187 0.000 1.040 71 R CB 0.076 30.284 30.300 -0.152 0.000 0.992 71 R HN 0.112 nan 8.270 nan 0.000 0.500 72 V N 2.174 121.957 119.914 -0.219 0.000 2.453 72 V HA -0.300 3.820 4.120 0.000 0.000 0.252 72 V C 1.620 177.544 176.094 -0.283 0.000 1.068 72 V CA 1.891 64.007 62.300 -0.307 0.000 1.070 72 V CB -0.367 31.148 31.823 -0.513 0.000 0.664 72 V HN 0.387 nan 8.190 nan 0.000 0.461 73 N N -0.016 118.541 118.700 -0.237 0.000 2.106 73 N HA -0.154 4.586 4.740 0.000 0.000 0.188 73 N C 1.472 176.852 175.510 -0.217 0.000 1.029 73 N CA 1.800 54.734 53.050 -0.193 0.000 0.848 73 N CB -0.300 38.101 38.487 -0.143 0.000 1.007 73 N HN 0.594 nan 8.380 nan 0.000 0.423 74 D N 1.650 121.862 120.400 -0.315 0.000 2.144 74 D HA -0.132 4.508 4.640 0.000 0.000 0.199 74 D C 2.125 178.175 176.300 -0.418 0.000 0.984 74 D CA 0.340 54.097 54.000 -0.405 0.000 0.834 74 D CB -0.304 40.115 40.800 -0.634 0.000 0.955 74 D HN 0.241 nan 8.370 nan 0.000 0.465 75 L N 0.879 121.815 121.223 -0.479 0.000 1.970 75 L HA -0.225 4.115 4.340 0.000 0.000 0.212 75 L C 2.396 179.251 176.870 -0.024 0.000 1.071 75 L CA 1.885 56.691 54.840 -0.057 0.000 0.751 75 L CB -0.294 41.742 42.059 -0.039 0.000 0.889 75 L HN -0.023 nan 8.230 nan 0.000 0.432 76 A N -0.072 122.682 122.820 -0.110 0.000 1.865 76 A HA -0.295 4.025 4.320 0.000 0.000 0.217 76 A C 2.469 180.018 177.584 -0.057 0.000 1.191 76 A CA 2.036 54.019 52.037 -0.092 0.000 0.623 76 A CB -0.865 18.067 19.000 -0.114 0.000 0.826 76 A HN 0.546 nan 8.150 nan 0.000 0.444 77 R N -0.246 120.215 120.500 -0.065 0.000 2.096 77 R HA -0.240 4.100 4.340 0.000 0.000 0.240 77 R C 2.167 178.464 176.300 -0.005 0.000 1.139 77 R CA 2.230 58.306 56.100 -0.040 0.000 0.952 77 R CB -0.371 29.896 30.300 -0.055 0.000 0.854 77 R HN 0.617 nan 8.270 nan 0.000 0.436 78 E N 0.543 120.766 120.200 0.038 0.000 2.110 78 E HA -0.159 4.191 4.350 0.000 0.000 0.193 78 E C 2.150 178.772 176.600 0.037 0.000 0.988 78 E CA 1.273 57.724 56.400 0.086 0.000 0.804 78 E CB -0.247 29.606 29.700 0.255 0.000 0.745 78 E HN 0.410 nan 8.360 nan 0.000 0.458 79 L N 0.255 121.489 121.223 0.018 0.000 2.012 79 L HA -0.221 4.119 4.340 0.000 0.000 0.210 79 L C 2.672 179.529 176.870 -0.021 0.000 1.073 79 L CA 1.409 56.237 54.840 -0.020 0.000 0.748 79 L CB -0.563 41.466 42.059 -0.050 0.000 0.891 79 L HN 0.162 nan 8.230 nan 0.000 0.431 80 R N 0.349 120.837 120.500 -0.020 0.000 2.113 80 R HA -0.202 4.138 4.340 0.000 0.000 0.244 80 R C 2.131 178.423 176.300 -0.013 0.000 1.142 80 R CA 1.716 57.805 56.100 -0.018 0.000 0.953 80 R CB -1.043 29.246 30.300 -0.018 0.000 0.860 80 R HN 0.403 nan 8.270 nan 0.000 0.438 81 I N 1.236 121.801 120.570 -0.008 0.000 2.094 81 I HA -0.315 3.855 4.170 0.000 0.000 0.236 81 I C 0.833 176.944 176.117 -0.009 0.000 1.016 81 I CA 1.301 62.597 61.300 -0.007 0.000 1.294 81 I CB -0.577 37.422 38.000 -0.003 0.000 1.006 81 I HN 0.042 nan 8.210 nan 0.000 0.397 82 R N 2.256 122.749 120.500 -0.012 0.000 2.500 82 R HA -0.111 4.229 4.340 0.000 0.000 0.281 82 R C 0.548 176.841 176.300 -0.013 0.000 0.953 82 R CA 0.562 56.654 56.100 -0.013 0.000 1.108 82 R CB -0.414 29.876 30.300 -0.016 0.000 0.901 82 R HN 0.369 nan 8.270 nan 0.000 0.410 83 D N 1.160 121.553 120.400 -0.012 0.000 2.183 83 D HA -0.081 4.559 4.640 0.000 0.000 0.203 83 D C 0.879 177.172 176.300 -0.012 0.000 0.969 83 D CA 0.916 54.910 54.000 -0.010 0.000 0.842 83 D CB 0.082 40.877 40.800 -0.009 0.000 0.957 83 D HN 0.437 nan 8.370 nan 0.000 0.484 84 N N 0.401 119.092 118.700 -0.015 0.000 2.571 84 N HA -0.030 4.710 4.740 0.000 0.000 0.189 84 N C -0.464 175.035 175.510 -0.019 0.000 1.154 84 N CA 0.203 53.242 53.050 -0.018 0.000 0.907 84 N CB 0.572 39.045 38.487 -0.023 0.000 0.977 84 N HN 0.079 nan 8.380 nan 0.000 0.449 85 V N 2.258 122.161 119.914 -0.018 0.000 2.364 85 V HA 0.222 4.342 4.120 0.000 0.000 0.272 85 V C 1.319 177.399 176.094 -0.023 0.000 1.036 85 V CA -0.485 61.802 62.300 -0.022 0.000 0.880 85 V CB 1.618 33.428 31.823 -0.022 0.000 0.991 85 V HN 0.091 nan 8.190 nan 0.000 0.460 86 R N 3.490 123.971 120.500 -0.033 0.000 2.128 86 R HA 0.318 4.658 4.340 0.000 0.000 0.211 86 R C 0.479 176.769 176.300 -0.017 0.000 1.067 86 R CA 0.343 56.429 56.100 -0.024 0.000 1.010 86 R CB 0.423 30.702 30.300 -0.034 0.000 0.922 86 R HN 0.496 nan 8.270 nan 0.000 0.457 87 R N 0.430 120.909 120.500 -0.035 0.000 2.566 87 R HA 0.467 4.807 4.340 0.000 0.000 0.271 87 R C -1.549 174.736 176.300 -0.024 0.000 1.071 87 R CA -0.494 55.596 56.100 -0.017 0.000 0.915 87 R CB 3.030 33.330 30.300 0.000 0.000 1.228 87 R HN -0.167 nan 8.270 nan 0.000 0.449 88 V N 3.627 123.534 119.914 -0.012 0.000 2.656 88 V HA 0.576 4.696 4.120 0.000 0.000 0.307 88 V C -0.529 175.562 176.094 -0.005 0.000 1.051 88 V CA -0.707 61.582 62.300 -0.019 0.000 0.893 88 V CB 2.070 33.870 31.823 -0.037 0.000 0.999 88 V HN 0.747 nan 8.190 nan 0.000 0.426 89 M N 5.339 124.941 119.600 0.004 0.000 2.182 89 M HA 0.576 5.056 4.480 0.000 0.000 0.266 89 M C -1.981 174.321 176.300 0.003 0.000 0.989 89 M CA -0.279 55.031 55.300 0.017 0.000 1.003 89 M CB 1.640 34.276 32.600 0.061 0.000 1.812 89 M HN 0.445 nan 8.290 nan 0.000 0.472 90 V N 4.779 124.673 119.914 -0.034 0.000 2.617 90 V HA 0.728 4.848 4.120 0.000 0.000 0.298 90 V C -0.474 175.621 176.094 0.003 0.000 1.048 90 V CA -0.511 61.753 62.300 -0.059 0.000 0.964 90 V CB 1.854 33.574 31.823 -0.171 0.000 1.004 90 V HN 0.681 nan 8.190 nan 0.000 0.466 91 V N 3.324 123.282 119.914 0.075 0.000 2.817 91 V HA 0.322 4.442 4.120 0.000 0.000 0.303 91 V C -0.259 175.999 176.094 0.274 0.000 1.151 91 V CA -1.200 61.186 62.300 0.144 0.000 0.929 91 V CB 2.113 34.017 31.823 0.135 0.000 1.030 91 V HN 0.864 nan 8.190 nan 0.000 0.427 92 K N 2.445 123.003 120.400 0.265 0.000 2.436 92 K HA 0.262 4.582 4.320 0.000 0.000 0.282 92 K C 0.370 177.030 176.600 0.100 0.000 1.044 92 K CA 0.127 56.534 56.287 0.200 0.000 1.028 92 K CB 0.422 33.000 32.500 0.130 0.000 0.919 92 K HN 0.798 nan 8.250 nan 0.000 0.474 93 S N 3.314 119.034 115.700 0.033 0.000 2.579 93 S HA 0.089 4.559 4.470 0.000 0.000 0.275 93 S C -0.475 174.154 174.600 0.047 0.000 1.345 93 S CA -0.447 57.787 58.200 0.057 0.000 1.031 93 S CB 0.925 64.141 63.200 0.027 0.000 0.892 93 S HN 0.544 nan 8.310 nan 0.000 0.529 94 Q N 0.478 120.325 119.800 0.078 0.000 2.345 94 Q HA 0.276 4.616 4.340 0.000 0.000 0.275 94 Q C -1.186 174.865 176.000 0.084 0.000 1.063 94 Q CA -0.884 54.963 55.803 0.073 0.000 0.819 94 Q CB 1.549 30.335 28.738 0.079 0.000 1.356 94 Q HN 0.512 nan 8.270 nan 0.000 0.418 95 E N 2.223 122.469 120.200 0.076 0.000 2.502 95 E HA 0.020 4.370 4.350 0.000 0.000 0.261 95 E C -2.139 174.523 176.600 0.103 0.000 0.974 95 E CA -0.793 55.653 56.400 0.076 0.000 0.936 95 E CB -0.067 29.673 29.700 0.066 0.000 0.926 95 E HN 0.289 nan 8.360 nan 0.000 0.459 96 P HA 0.092 nan 4.420 nan 0.000 0.276 96 P C -0.607 176.756 177.300 0.105 0.000 1.253 96 P CA -0.055 63.099 63.100 0.091 0.000 0.766 96 P CB 0.017 31.745 31.700 0.047 0.000 0.845 97 F N 4.138 124.095 119.950 0.013 0.000 2.445 97 F HA 0.239 4.766 4.527 0.000 0.000 0.359 97 F C -0.193 175.610 175.800 0.005 0.000 1.101 97 F CA -0.405 57.600 58.000 0.009 0.000 1.177 97 F CB 0.467 39.473 39.000 0.011 0.000 1.110 97 F HN 0.103 nan 8.300 nan 0.000 0.522 98 L N 6.375 127.461 121.223 -0.228 0.000 2.265 98 L HA 0.538 4.878 4.340 0.000 0.000 0.288 98 L C 0.189 177.030 176.870 -0.049 0.000 1.058 98 L CA -0.126 54.650 54.840 -0.108 0.000 0.809 98 L CB 0.728 42.699 42.059 -0.146 0.000 1.179 98 L HN 0.665 nan 8.230 nan 0.000 0.429 99 A N 2.748 125.601 122.820 0.055 0.000 2.294 99 A HA 0.473 4.793 4.320 0.000 0.000 0.330 99 A C 0.585 178.185 177.584 0.027 0.000 1.133 99 A CA -0.528 51.554 52.037 0.076 0.000 0.836 99 A CB 0.196 19.260 19.000 0.107 0.000 1.190 99 A HN 0.900 nan 8.150 nan 0.000 0.492 100 N N -0.977 117.739 118.700 0.026 0.000 2.705 100 N HA -0.173 4.567 4.740 0.000 0.000 0.255 100 N C 0.436 175.944 175.510 -0.004 0.000 1.008 100 N CA -0.000 53.056 53.050 0.011 0.000 0.742 100 N CB -0.687 37.807 38.487 0.013 0.000 0.906 100 N HN 1.152 nan 8.380 nan 0.000 0.541 101 A N 0.000 122.810 122.820 -0.017 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 101 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486