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 1mil_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSQLRGEPWF HGKLSRREAE ALLQLNGDFL VRESTTTPGQ YVLTGLQSGQ DATA SEQUENCE PKHLLLVDPE GVVRTKDHRF ESVSHLISYH MDNHLPIISA GSELCLQQPV DATA SEQUENCE ERKL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.857 174.900 -0.071 0.000 0.946 1 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 2 S N 1.404 117.073 115.700 -0.051 0.000 3.844 2 S HA 0.562 5.033 4.470 0.002 0.000 0.193 2 S C 0.461 175.030 174.600 -0.053 0.000 1.255 2 S CA 1.683 59.855 58.200 -0.047 0.000 1.028 2 S CB -0.450 62.733 63.200 -0.028 0.000 1.436 2 S HN 1.794 nan 8.310 nan 0.000 0.442 3 Q N 0.635 120.385 119.800 -0.084 0.000 2.596 3 Q HA 0.453 4.794 4.340 0.002 0.000 0.338 3 Q C 0.604 176.502 176.000 -0.169 0.000 0.660 3 Q CA -0.148 55.601 55.803 -0.090 0.000 1.045 3 Q CB -0.849 nan 28.738 nan 0.000 1.182 3 Q HN 0.736 nan 8.270 nan 0.000 0.479 4 L N 0.945 122.049 121.223 -0.200 0.000 2.085 4 L HA -0.039 4.302 4.340 0.002 0.000 0.218 4 L C 2.126 178.624 176.870 -0.620 0.000 1.080 4 L CA 3.961 58.581 54.840 -0.368 0.000 0.776 4 L CB -0.847 40.970 42.059 -0.403 0.000 0.891 4 L HN 1.267 nan 8.230 nan 0.000 0.437 5 R N -0.149 120.032 120.500 -0.531 0.000 4.860 5 R HA 0.506 4.847 4.340 0.002 0.000 0.191 5 R C 1.045 177.214 176.300 -0.218 0.000 1.936 5 R CA 0.602 56.439 56.100 -0.439 0.000 1.609 5 R CB -1.605 28.538 30.300 -0.260 0.000 1.392 5 R HN 0.699 nan 8.270 nan 0.000 0.844 6 G N -1.003 107.647 108.800 -0.249 0.000 3.069 6 G HA2 0.007 3.968 3.960 0.002 0.000 0.170 6 G HA3 0.007 3.968 3.960 0.002 0.000 0.170 6 G C -0.266 174.473 174.900 -0.268 0.000 1.494 6 G CA -0.437 44.549 45.100 -0.190 0.000 0.737 6 G HN 0.455 nan 8.290 nan 0.000 0.992 7 E N 2.497 122.431 120.200 -0.443 0.000 2.694 7 E HA 0.035 4.386 4.350 0.002 0.000 0.250 7 E C -1.269 174.895 176.600 -0.727 0.000 0.963 7 E CA -0.846 55.082 56.400 -0.787 0.000 0.949 7 E CB 1.577 30.327 29.700 -1.583 0.000 0.911 7 E HN 0.241 nan 8.360 nan 0.000 0.500 8 P HA -0.193 nan 4.420 nan 0.000 0.217 8 P C 1.095 178.235 177.300 -0.266 0.000 1.148 8 P CA 1.662 64.564 63.100 -0.330 0.000 0.834 8 P CB -0.147 31.443 31.700 -0.183 0.000 0.783 9 W N -1.896 119.413 121.300 0.015 0.000 3.139 9 W HA 0.264 4.924 4.660 -0.000 0.000 0.260 9 W C 0.211 176.867 176.519 0.229 0.000 1.312 9 W CA -0.673 56.708 57.345 0.060 0.000 1.606 9 W CB -1.166 28.284 29.460 -0.017 0.000 1.118 9 W HN -0.178 nan 8.180 nan 0.000 0.675 10 F N 3.377 123.272 119.950 -0.092 0.000 2.371 10 F HA 0.309 4.839 4.527 0.005 0.000 0.363 10 F C 0.967 176.795 175.800 0.046 0.000 1.122 10 F CA -0.650 57.385 58.000 0.059 0.000 1.129 10 F CB 0.363 39.213 39.000 -0.249 0.000 1.173 10 F HN -0.061 nan 8.300 nan 0.000 0.489 11 H N 5.544 124.202 119.070 -0.687 0.000 2.568 11 H HA 0.247 4.805 4.556 0.004 0.000 0.302 11 H C 1.371 176.337 175.328 -0.604 0.000 1.065 11 H CA -0.011 55.748 56.048 -0.483 0.000 1.140 11 H CB -0.219 29.390 29.762 -0.255 0.000 1.474 11 H HN 0.995 nan 8.280 nan 0.000 0.545 12 G N 1.970 110.138 108.800 -1.052 0.000 2.578 12 G HA2 -0.365 3.596 3.960 0.002 0.000 0.275 12 G HA3 -0.365 3.596 3.960 0.002 0.000 0.275 12 G C 0.058 174.810 174.900 -0.246 0.000 1.271 12 G CA -0.389 44.487 45.100 -0.373 0.000 0.941 12 G HN 0.410 nan 8.290 nan 0.000 0.564 13 K N 0.129 120.519 120.400 -0.016 0.000 2.199 13 K HA 0.345 4.666 4.320 0.002 0.000 0.226 13 K C 0.187 176.779 176.600 -0.014 0.000 1.237 13 K CA -0.327 55.972 56.287 0.021 0.000 1.170 13 K CB -0.366 32.172 32.500 0.063 0.000 1.418 13 K HN 0.382 nan 8.250 nan 0.000 0.255 14 L N 1.514 122.705 121.223 -0.052 0.000 2.326 14 L HA 0.164 4.505 4.340 0.002 0.000 0.278 14 L C 0.176 177.032 176.870 -0.024 0.000 1.092 14 L CA 0.326 55.141 54.840 -0.042 0.000 0.810 14 L CB 1.419 43.429 42.059 -0.083 0.000 1.153 14 L HN 0.303 nan 8.230 nan 0.000 0.439 15 S N 4.417 120.107 115.700 -0.017 0.000 2.579 15 S HA 0.112 4.583 4.470 0.002 0.000 0.275 15 S C 1.484 176.069 174.600 -0.024 0.000 1.345 15 S CA 0.170 58.360 58.200 -0.017 0.000 1.031 15 S CB 0.507 63.700 63.200 -0.012 0.000 0.892 15 S HN 0.829 nan 8.310 nan 0.000 0.529 16 R N 2.697 123.169 120.500 -0.046 0.000 2.080 16 R HA -0.123 4.218 4.340 0.002 0.000 0.236 16 R C 2.251 178.537 176.300 -0.023 0.000 1.137 16 R CA 2.009 58.060 56.100 -0.082 0.000 0.943 16 R CB -0.347 29.838 30.300 -0.191 0.000 0.846 16 R HN 0.790 nan 8.270 nan 0.000 0.431 17 R N 0.274 120.761 120.500 -0.021 0.000 2.092 17 R HA -0.092 4.250 4.340 0.002 0.000 0.231 17 R C 2.321 178.627 176.300 0.010 0.000 1.119 17 R CA 1.768 57.870 56.100 0.003 0.000 0.970 17 R CB -0.218 30.079 30.300 -0.004 0.000 0.864 17 R HN 0.486 nan 8.270 nan 0.000 0.440 18 E N 1.288 121.488 120.200 -0.000 0.000 2.017 18 E HA -0.187 4.165 4.350 0.002 0.000 0.193 18 E C 2.230 178.824 176.600 -0.009 0.000 0.997 18 E CA 1.167 57.565 56.400 -0.004 0.000 0.804 18 E CB -0.297 29.398 29.700 -0.009 0.000 0.757 18 E HN 0.348 nan 8.360 nan 0.000 0.448 19 A N 1.735 124.546 122.820 -0.015 0.000 2.009 19 A HA -0.298 4.024 4.320 0.002 0.000 0.222 19 A C 1.920 179.505 177.584 0.001 0.000 1.175 19 A CA 1.942 53.961 52.037 -0.030 0.000 0.651 19 A CB -0.599 18.407 19.000 0.011 0.000 0.815 19 A HN 0.271 nan 8.150 nan 0.000 0.459 20 E N -0.820 119.405 120.200 0.042 0.000 2.285 20 E HA 0.121 4.472 4.350 0.002 0.000 0.194 20 E C 1.647 178.255 176.600 0.013 0.000 0.997 20 E CA 0.507 56.930 56.400 0.039 0.000 0.845 20 E CB -0.120 29.626 29.700 0.077 0.000 0.782 20 E HN 0.605 nan 8.360 nan 0.000 0.491 21 A N 0.414 123.238 122.820 0.007 0.000 2.327 21 A HA 0.094 4.415 4.320 0.002 0.000 0.228 21 A C 1.211 178.794 177.584 -0.003 0.000 1.275 21 A CA 0.276 52.315 52.037 0.003 0.000 0.875 21 A CB 0.134 19.136 19.000 0.004 0.000 0.925 21 A HN 0.065 nan 8.150 nan 0.000 0.493 22 L N -1.228 119.987 121.223 -0.013 0.000 2.966 22 L HA 0.379 4.720 4.340 0.002 0.000 0.262 22 L C -0.035 176.826 176.870 -0.016 0.000 1.165 22 L CA 0.615 55.446 54.840 -0.016 0.000 0.978 22 L CB 0.163 42.197 42.059 -0.041 0.000 1.337 22 L HN 0.279 nan 8.230 nan 0.000 0.563 23 L N -0.401 120.813 121.223 -0.014 0.000 2.275 23 L HA 0.336 4.677 4.340 0.002 0.000 0.288 23 L C 1.070 177.938 176.870 -0.002 0.000 1.046 23 L CA 0.180 55.014 54.840 -0.010 0.000 0.805 23 L CB 1.547 43.598 42.059 -0.013 0.000 1.193 23 L HN 0.126 nan 8.230 nan 0.000 0.426 24 Q N 3.297 123.098 119.800 0.001 0.000 2.548 24 Q HA 0.337 4.678 4.340 0.002 0.000 0.230 24 Q C -0.231 175.773 176.000 0.006 0.000 0.899 24 Q CA 0.177 55.983 55.803 0.003 0.000 0.936 24 Q CB 0.706 29.447 28.738 0.004 0.000 1.114 24 Q HN 0.594 nan 8.270 nan 0.000 0.606 25 L N 1.790 123.018 121.223 0.009 0.000 2.342 25 L HA 0.475 4.816 4.340 0.002 0.000 0.271 25 L C -0.374 176.507 176.870 0.019 0.000 1.008 25 L CA -1.305 53.544 54.840 0.013 0.000 0.818 25 L CB 1.444 43.514 42.059 0.017 0.000 1.296 25 L HN 0.097 nan 8.230 nan 0.000 0.427 26 N N 1.238 119.948 118.700 0.017 0.000 2.329 26 N HA 0.040 4.781 4.740 0.002 0.000 0.237 26 N C 1.111 176.644 175.510 0.038 0.000 1.258 26 N CA 1.336 54.397 53.050 0.019 0.000 0.866 26 N CB 0.768 39.262 38.487 0.013 0.000 1.102 26 N HN 0.973 nan 8.380 nan 0.000 0.440 27 G N 0.403 109.230 108.800 0.046 0.000 2.179 27 G HA2 -0.249 3.712 3.960 0.002 0.000 0.260 27 G HA3 -0.249 3.712 3.960 0.002 0.000 0.260 27 G C -0.267 174.736 174.900 0.171 0.000 0.977 27 G CA 0.080 45.233 45.100 0.088 0.000 0.641 27 G HN 0.613 nan 8.290 nan 0.000 0.533 28 D N 0.759 121.228 120.400 0.114 0.000 2.343 28 D HA 0.553 5.194 4.640 0.002 0.000 0.255 28 D C 0.470 176.874 176.300 0.174 0.000 1.187 28 D CA 0.179 54.238 54.000 0.099 0.000 0.875 28 D CB 0.148 40.964 40.800 0.027 0.000 1.136 28 D HN 0.430 nan 8.370 nan 0.000 0.469 29 F N 1.652 121.580 119.950 -0.036 0.000 2.620 29 F HA 0.797 5.324 4.527 -0.000 0.000 0.320 29 F C -1.491 174.305 175.800 -0.006 0.000 1.069 29 F CA -1.447 56.520 58.000 -0.055 0.000 0.953 29 F CB 0.983 39.923 39.000 -0.099 0.000 1.322 29 F HN 0.149 nan 8.300 nan 0.000 0.479 30 L N 0.143 121.470 121.223 0.173 0.000 2.643 30 L HA 0.801 5.142 4.340 0.002 0.000 0.256 30 L C -2.076 174.887 176.870 0.154 0.000 0.931 30 L CA -0.897 54.007 54.840 0.106 0.000 0.895 30 L CB 1.517 43.464 42.059 -0.187 0.000 1.430 30 L HN 0.638 nan 8.230 nan 0.000 0.419 31 V N 2.002 122.090 119.914 0.290 0.000 2.547 31 V HA 0.885 5.006 4.120 0.002 0.000 0.299 31 V C -0.053 176.050 176.094 0.016 0.000 1.040 31 V CA -0.378 62.081 62.300 0.265 0.000 0.913 31 V CB 1.824 33.963 31.823 0.528 0.000 0.992 31 V HN 1.008 nan 8.190 nan 0.000 0.449 32 R N 1.981 122.492 120.500 0.018 0.000 2.781 32 R HA 0.706 5.047 4.340 0.002 0.000 0.269 32 R C -1.067 175.342 176.300 0.182 0.000 1.025 32 R CA -0.989 55.036 56.100 -0.125 0.000 0.914 32 R CB 1.839 32.080 30.300 -0.099 0.000 1.236 32 R HN 0.660 nan 8.270 nan 0.000 0.465 33 E N 1.185 121.528 120.200 0.238 0.000 2.197 33 E HA 0.185 4.536 4.350 0.002 0.000 0.281 33 E C -0.618 176.130 176.600 0.248 0.000 0.995 33 E CA -0.706 55.987 56.400 0.488 0.000 0.808 33 E CB 1.444 31.495 29.700 0.585 0.000 1.093 33 E HN 0.608 nan 8.360 nan 0.000 0.394 34 S N 3.288 119.108 115.700 0.201 0.000 3.805 34 S HA -0.160 4.311 4.470 0.002 0.000 0.456 34 S C 0.506 175.145 174.600 0.066 0.000 1.125 34 S CA 1.057 59.312 58.200 0.093 0.000 0.905 34 S CB 0.123 63.350 63.200 0.045 0.000 0.653 34 S HN 0.693 nan 8.310 nan 0.000 0.483 35 T N 4.633 119.208 114.554 0.035 0.000 3.046 35 T HA 0.029 4.380 4.350 0.002 0.000 0.242 35 T C 2.031 176.735 174.700 0.007 0.000 1.018 35 T CA 0.887 62.999 62.100 0.020 0.000 1.131 35 T CB -0.520 68.352 68.868 0.007 0.000 0.904 35 T HN 0.730 nan 8.240 nan 0.000 0.459 36 T N 2.525 117.075 114.554 -0.005 0.000 2.653 36 T HA -0.093 4.258 4.350 0.002 0.000 0.268 36 T C 0.726 175.426 174.700 -0.000 0.000 1.035 36 T CA 1.766 63.862 62.100 -0.008 0.000 1.154 36 T CB -0.252 68.606 68.868 -0.016 0.000 0.862 36 T HN 0.567 nan 8.240 nan 0.000 0.441 37 T N -0.413 114.143 114.554 0.004 0.000 3.446 37 T HA 0.382 4.733 4.350 0.002 0.000 0.274 37 T C -3.061 171.645 174.700 0.009 0.000 0.834 37 T CA -1.424 60.680 62.100 0.007 0.000 1.479 37 T CB 0.758 69.627 68.868 0.002 0.000 0.880 37 T HN -0.068 nan 8.240 nan 0.000 0.567 38 P HA 0.122 nan 4.420 nan 0.000 0.265 38 P C 0.955 178.260 177.300 0.009 0.000 1.132 38 P CA 1.402 64.520 63.100 0.030 0.000 0.752 38 P CB 0.147 31.875 31.700 0.046 0.000 0.728 39 G N 1.425 110.218 108.800 -0.011 0.000 3.311 39 G HA2 0.073 4.034 3.960 0.002 0.000 0.130 39 G HA3 0.073 4.034 3.960 0.002 0.000 0.130 39 G C -0.266 174.527 174.900 -0.178 0.000 1.323 39 G CA -0.083 44.980 45.100 -0.063 0.000 1.262 39 G HN 0.633 nan 8.290 nan 0.000 0.678 40 Q N -0.010 119.664 119.800 -0.210 0.000 2.665 40 Q HA 0.554 4.895 4.340 0.002 0.000 0.176 40 Q C -1.065 174.719 176.000 -0.359 0.000 1.025 40 Q CA -0.385 55.144 55.803 -0.456 0.000 0.953 40 Q CB 0.574 29.155 28.738 -0.262 0.000 2.143 40 Q HN 0.353 nan 8.270 nan 0.000 0.464 41 Y N -1.400 118.970 120.300 0.116 0.000 2.549 41 Y HA 0.635 5.185 4.550 0.000 0.000 0.339 41 Y C -0.163 175.813 175.900 0.125 0.000 1.053 41 Y CA -1.208 56.984 58.100 0.154 0.000 1.105 41 Y CB 2.008 40.598 38.460 0.217 0.000 1.258 41 Y HN 0.299 nan 8.280 nan 0.000 0.478 42 V N 3.219 123.331 119.914 0.331 0.000 2.823 42 V HA 0.402 4.523 4.120 0.002 0.000 0.312 42 V C -1.087 175.120 176.094 0.189 0.000 1.072 42 V CA -0.999 61.430 62.300 0.213 0.000 0.937 42 V CB 2.502 34.434 31.823 0.182 0.000 1.013 42 V HN 0.528 nan 8.190 nan 0.000 0.430 43 L N 3.227 124.526 121.223 0.126 0.000 2.287 43 L HA 0.655 4.997 4.340 0.002 0.000 0.287 43 L C -0.326 176.564 176.870 0.033 0.000 1.022 43 L CA 0.375 55.255 54.840 0.066 0.000 0.814 43 L CB 1.288 43.332 42.059 -0.025 0.000 1.217 43 L HN 0.804 nan 8.230 nan 0.000 0.420 44 T N 4.049 118.619 114.554 0.027 0.000 2.797 44 T HA 0.827 5.178 4.350 0.002 0.000 0.279 44 T C 0.082 174.734 174.700 -0.079 0.000 0.991 44 T CA -0.510 61.524 62.100 -0.109 0.000 0.979 44 T CB 1.738 70.591 68.868 -0.025 0.000 0.943 44 T HN 0.869 nan 8.240 nan 0.000 0.444 45 G N 1.507 110.214 108.800 -0.156 0.000 2.692 45 G HA2 0.645 4.606 3.960 0.002 0.000 0.291 45 G HA3 0.645 4.606 3.960 0.002 0.000 0.291 45 G C -2.086 172.761 174.900 -0.088 0.000 1.423 45 G CA -0.656 44.409 45.100 -0.058 0.000 0.843 45 G HN 0.659 nan 8.290 nan 0.000 0.486 46 L N 0.108 121.312 121.223 -0.032 0.000 2.317 46 L HA 0.854 5.195 4.340 0.002 0.000 0.281 46 L C -0.475 176.383 176.870 -0.020 0.000 1.024 46 L CA -0.560 54.261 54.840 -0.032 0.000 0.810 46 L CB 2.066 44.117 42.059 -0.013 0.000 1.240 46 L HN 0.580 nan 8.230 nan 0.000 0.427 47 Q N 2.668 122.453 119.800 -0.024 0.000 2.331 47 Q HA 0.386 4.728 4.340 0.002 0.000 0.249 47 Q C -0.189 175.803 176.000 -0.013 0.000 0.913 47 Q CA 0.347 56.140 55.803 -0.017 0.000 0.874 47 Q CB 1.508 30.230 28.738 -0.026 0.000 1.384 47 Q HN 0.662 nan 8.270 nan 0.000 0.427 48 S N 3.028 118.724 115.700 -0.006 0.000 3.361 48 S HA -0.143 4.328 4.470 0.002 0.000 0.288 48 S C 0.740 175.338 174.600 -0.003 0.000 1.269 48 S CA 1.876 60.074 58.200 -0.003 0.000 0.976 48 S CB -1.610 61.587 63.200 -0.004 0.000 1.162 48 S HN 2.269 nan 8.310 nan 0.000 0.643 49 G N 0.556 109.354 108.800 -0.004 0.000 2.149 49 G HA2 -0.219 3.742 3.960 0.002 0.000 0.235 49 G HA3 -0.219 3.742 3.960 0.002 0.000 0.235 49 G C -0.523 174.376 174.900 -0.003 0.000 1.018 49 G CA 0.662 45.761 45.100 -0.002 0.000 0.728 49 G HN 1.508 nan 8.290 nan 0.000 0.508 50 Q N -1.585 118.210 119.800 -0.009 0.000 2.313 50 Q HA 0.564 4.905 4.340 0.002 0.000 0.255 50 Q C -3.359 172.623 176.000 -0.030 0.000 0.944 50 Q CA -2.168 53.630 55.803 -0.009 0.000 0.881 50 Q CB 2.266 31.003 28.738 -0.001 0.000 1.375 50 Q HN 0.155 nan 8.270 nan 0.000 0.422 51 P HA 0.125 nan 4.420 nan 0.000 0.270 51 P C -0.935 176.271 177.300 -0.156 0.000 1.223 51 P CA -0.191 62.828 63.100 -0.134 0.000 0.785 51 P CB 0.613 32.225 31.700 -0.146 0.000 0.923 52 K N 1.297 121.536 120.400 -0.268 0.000 2.395 52 K HA 0.483 4.804 4.320 0.002 0.000 0.247 52 K C -0.493 175.899 176.600 -0.347 0.000 0.973 52 K CA -0.513 55.668 56.287 -0.177 0.000 0.828 52 K CB 1.560 33.994 32.500 -0.111 0.000 1.272 52 K HN 0.576 nan 8.250 nan 0.000 0.439 53 H N 1.726 120.793 119.070 -0.005 0.000 2.917 53 H HA 0.253 4.809 4.556 -0.000 0.000 0.279 53 H C -0.519 174.810 175.328 0.002 0.000 1.211 53 H CA -0.492 55.557 56.048 0.001 0.000 1.534 53 H CB 0.911 30.677 29.762 0.007 0.000 1.581 53 H HN 0.176 nan 8.280 nan 0.000 0.510 54 L N 3.137 124.398 121.223 0.063 0.000 2.371 54 L HA 0.176 4.517 4.340 0.002 0.000 0.272 54 L C 0.340 177.248 176.870 0.065 0.000 1.124 54 L CA -0.564 54.298 54.840 0.037 0.000 0.816 54 L CB 1.160 43.205 42.059 -0.025 0.000 1.129 54 L HN 0.279 nan 8.230 nan 0.000 0.448 55 L N 3.158 124.414 121.223 0.054 0.000 2.375 55 L HA 0.493 4.834 4.340 0.002 0.000 0.268 55 L C -0.348 176.564 176.870 0.069 0.000 1.058 55 L CA -0.081 54.799 54.840 0.066 0.000 0.803 55 L CB 1.404 43.490 42.059 0.045 0.000 1.212 55 L HN 0.335 nan 8.230 nan 0.000 0.451 56 L N 4.076 125.357 121.223 0.097 0.000 2.415 56 L HA 0.565 4.906 4.340 0.002 0.000 0.268 56 L C -1.281 175.642 176.870 0.088 0.000 0.984 56 L CA -0.594 54.316 54.840 0.116 0.000 0.853 56 L CB 1.601 43.775 42.059 0.191 0.000 1.215 56 L HN 0.192 nan 8.230 nan 0.000 0.419 57 V N 0.619 120.570 119.914 0.062 0.000 2.604 57 V HA 0.260 4.381 4.120 0.002 0.000 0.305 57 V C -0.479 175.638 176.094 0.039 0.000 1.043 57 V CA -0.884 61.434 62.300 0.029 0.000 0.888 57 V CB 2.292 34.118 31.823 0.005 0.000 0.995 57 V HN 0.740 nan 8.190 nan 0.000 0.429 58 D N 5.658 126.077 120.400 0.030 0.000 2.356 58 D HA 0.034 4.675 4.640 0.002 0.000 0.272 58 D C -1.343 174.963 176.300 0.011 0.000 1.337 58 D CA -1.426 52.594 54.000 0.033 0.000 0.970 58 D CB 1.254 42.072 40.800 0.030 0.000 1.092 58 D HN 0.322 nan 8.370 nan 0.000 0.516 59 P HA -0.100 nan 4.420 nan 0.000 0.217 59 P C 0.375 177.664 177.300 -0.020 0.000 1.150 59 P CA 1.636 64.724 63.100 -0.021 0.000 0.832 59 P CB 0.185 31.856 31.700 -0.048 0.000 0.787 60 E N -0.807 119.386 120.200 -0.012 0.000 3.286 60 E HA 0.462 4.813 4.350 0.002 0.000 0.309 60 E C 0.643 177.249 176.600 0.009 0.000 1.174 60 E CA -0.059 56.337 56.400 -0.007 0.000 0.984 60 E CB -0.465 nan 29.700 nan 0.000 1.401 60 E HN 0.228 nan 8.360 nan 0.000 0.388 61 G N -1.199 107.611 108.800 0.017 0.000 2.196 61 G HA2 -0.084 3.878 3.960 0.002 0.000 0.268 61 G HA3 -0.084 3.878 3.960 0.002 0.000 0.268 61 G C 1.323 176.255 174.900 0.053 0.000 0.975 61 G CA 1.540 46.658 45.100 0.031 0.000 0.648 61 G HN 1.789 nan 8.290 nan 0.000 0.538 62 V N -1.488 118.458 119.914 0.054 0.000 4.168 62 V HA 0.832 4.953 4.120 0.002 0.000 0.181 62 V C 1.075 177.238 176.094 0.116 0.000 1.177 62 V CA 1.048 63.401 62.300 0.087 0.000 1.470 62 V CB 0.617 nan 31.823 nan 0.000 1.783 62 V HN 1.178 nan 8.190 nan 0.000 0.431 63 V N 0.769 120.755 119.914 0.120 0.000 2.841 63 V HA 0.406 4.527 4.120 0.002 0.000 0.251 63 V C -0.717 175.485 176.094 0.181 0.000 1.757 63 V CA -0.362 62.030 62.300 0.153 0.000 0.865 63 V CB 1.601 33.546 31.823 0.202 0.000 1.254 63 V HN 1.230 nan 8.190 nan 0.000 0.483 64 R N 2.746 123.314 120.500 0.112 0.000 2.943 64 R HA 0.994 5.335 4.340 0.002 0.000 0.246 64 R C -0.213 176.157 176.300 0.117 0.000 1.201 64 R CA -0.249 55.896 56.100 0.074 0.000 1.056 64 R CB 1.976 32.262 30.300 -0.024 0.000 1.243 64 R HN 0.587 nan 8.270 nan 0.000 0.498 65 T N -2.332 112.276 114.554 0.090 0.000 2.604 65 T HA 0.304 4.655 4.350 0.002 0.000 0.267 65 T C 0.418 175.145 174.700 0.045 0.000 0.923 65 T CA -1.070 61.088 62.100 0.097 0.000 1.077 65 T CB 0.764 69.747 68.868 0.191 0.000 1.392 65 T HN 0.583 nan 8.240 nan 0.000 0.531 66 K N 1.067 121.498 120.400 0.051 0.000 2.525 66 K HA 0.182 4.503 4.320 0.002 0.000 0.192 66 K C 0.820 177.436 176.600 0.026 0.000 1.029 66 K CA 1.180 57.486 56.287 0.031 0.000 1.029 66 K CB -0.625 31.895 32.500 0.033 0.000 0.814 66 K HN 0.795 nan 8.250 nan 0.000 0.503 67 D N -1.348 119.071 120.400 0.032 0.000 2.738 67 D HA 0.051 4.692 4.640 0.002 0.000 0.345 67 D C -0.790 175.471 176.300 -0.064 0.000 1.465 67 D CA -0.491 53.510 54.000 0.002 0.000 0.935 67 D CB 0.002 40.835 40.800 0.055 0.000 1.543 67 D HN 0.291 nan 8.370 nan 0.000 0.399 68 H N -0.698 118.251 119.070 -0.200 0.000 3.079 68 H HA 0.629 5.186 4.556 0.002 0.000 0.356 68 H C -0.984 173.961 175.328 -0.639 0.000 1.221 68 H CA -0.641 55.127 56.048 -0.467 0.000 1.185 68 H CB 1.523 30.883 29.762 -0.669 0.000 1.882 68 H HN 0.296 nan 8.280 nan 0.000 0.543 69 R N 3.291 123.419 120.500 -0.620 0.000 2.437 69 R HA 0.472 4.813 4.340 0.002 0.000 0.310 69 R C -1.367 174.507 176.300 -0.710 0.000 0.955 69 R CA -0.676 55.114 56.100 -0.517 0.000 0.851 69 R CB 1.288 31.430 30.300 -0.264 0.000 1.161 69 R HN 0.089 nan 8.270 nan 0.000 0.446 70 F N 0.837 120.715 119.950 -0.120 0.000 2.535 70 F HA 0.332 4.860 4.527 0.002 0.000 0.367 70 F C 1.506 177.287 175.800 -0.031 0.000 1.096 70 F CA -1.078 56.780 58.000 -0.237 0.000 1.088 70 F CB 0.938 39.706 39.000 -0.387 0.000 1.387 70 F HN 0.524 nan 8.300 nan 0.000 0.494 71 E N -0.575 119.804 120.200 0.298 0.000 2.166 71 E HA 0.142 4.493 4.350 0.002 0.000 0.192 71 E C 0.204 176.930 176.600 0.210 0.000 0.967 71 E CA 0.567 57.111 56.400 0.240 0.000 0.840 71 E CB 0.444 30.308 29.700 0.273 0.000 0.795 71 E HN 0.358 nan 8.360 nan 0.000 0.470 72 S N -1.747 114.108 115.700 0.258 0.000 2.757 72 S HA 0.198 4.669 4.470 0.002 0.000 0.285 72 S C 0.600 175.327 174.600 0.211 0.000 1.196 72 S CA -0.564 57.763 58.200 0.212 0.000 0.856 72 S CB 0.943 64.248 63.200 0.174 0.000 1.212 72 S HN -0.102 nan 8.310 nan 0.000 0.516 73 V N 2.199 122.234 119.914 0.202 0.000 2.358 73 V HA -0.066 4.055 4.120 0.002 0.000 0.246 73 V C 2.505 178.703 176.094 0.172 0.000 1.047 73 V CA 2.538 64.949 62.300 0.184 0.000 1.035 73 V CB -1.052 30.919 31.823 0.246 0.000 0.658 73 V HN 0.777 nan 8.190 nan 0.000 0.452 74 S N -0.758 115.114 115.700 0.286 0.000 2.359 74 S HA -0.271 4.201 4.470 0.002 0.000 0.224 74 S C 2.056 176.773 174.600 0.195 0.000 1.035 74 S CA 1.815 60.218 58.200 0.338 0.000 1.018 74 S CB -0.517 62.861 63.200 0.297 0.000 0.876 74 S HN 0.734 nan 8.310 nan 0.000 0.448 75 H N 1.425 120.529 119.070 0.056 0.000 2.387 75 H HA 0.028 4.585 4.556 0.002 0.000 0.299 75 H C 2.051 177.209 175.328 -0.282 0.000 1.090 75 H CA 1.360 57.406 56.048 -0.004 0.000 1.332 75 H CB -0.715 29.122 29.762 0.124 0.000 1.386 75 H HN 0.313 nan 8.280 nan 0.000 0.516 76 L N 0.469 121.505 121.223 -0.310 0.000 2.017 76 L HA -0.136 4.206 4.340 0.002 0.000 0.208 76 L C 2.260 178.888 176.870 -0.402 0.000 1.073 76 L CA 1.469 55.807 54.840 -0.838 0.000 0.745 76 L CB -0.813 40.960 42.059 -0.477 0.000 0.894 76 L HN 0.203 nan 8.230 nan 0.000 0.432 77 I N -0.023 120.379 120.570 -0.279 0.000 2.118 77 I HA -0.311 3.860 4.170 0.002 0.000 0.241 77 I C 2.710 178.719 176.117 -0.179 0.000 1.070 77 I CA 1.873 62.981 61.300 -0.320 0.000 1.327 77 I CB -1.646 36.038 38.000 -0.527 0.000 1.034 77 I HN 0.560 nan 8.210 nan 0.000 0.405 78 S N 0.404 116.061 115.700 -0.073 0.000 2.382 78 S HA -0.270 4.202 4.470 0.002 0.000 0.228 78 S C 2.180 176.750 174.600 -0.051 0.000 1.027 78 S CA 0.986 59.162 58.200 -0.040 0.000 0.991 78 S CB -1.276 61.928 63.200 0.006 0.000 0.823 78 S HN 0.484 nan 8.310 nan 0.000 0.469 79 Y N 2.401 122.589 120.300 -0.186 0.000 2.114 79 Y HA -0.250 4.300 4.550 0.002 0.000 0.282 79 Y C 2.319 177.993 175.900 -0.376 0.000 1.165 79 Y CA 2.253 60.190 58.100 -0.271 0.000 1.148 79 Y CB -0.668 37.525 38.460 -0.445 0.000 0.972 79 Y HN 0.414 nan 8.280 nan 0.000 0.504 80 H N -1.514 117.536 119.070 -0.033 0.000 2.355 80 H HA -0.066 4.492 4.556 0.003 0.000 0.303 80 H C 2.282 177.465 175.328 -0.242 0.000 1.061 80 H CA 1.568 57.546 56.048 -0.117 0.000 1.368 80 H CB -0.323 29.338 29.762 -0.169 0.000 1.412 80 H HN 0.409 nan 8.280 nan 0.000 0.523 81 M N 0.760 120.260 119.600 -0.166 0.000 2.091 81 M HA -0.195 4.286 4.480 0.002 0.000 0.259 81 M C 1.328 177.359 176.300 -0.448 0.000 1.076 81 M CA 2.132 57.282 55.300 -0.250 0.000 1.111 81 M CB 0.015 32.526 32.600 -0.148 0.000 1.291 81 M HN 0.106 nan 8.290 nan 0.000 0.417 82 D N 0.694 120.902 120.400 -0.319 0.000 2.103 82 D HA -0.202 4.439 4.640 0.002 0.000 0.190 82 D C 1.718 177.756 176.300 -0.436 0.000 0.997 82 D CA 1.741 55.545 54.000 -0.328 0.000 0.833 82 D CB -0.959 39.749 40.800 -0.153 0.000 0.961 82 D HN 0.512 nan 8.370 nan 0.000 0.447 83 N N -0.166 118.343 118.700 -0.320 0.000 2.381 83 N HA -0.124 4.617 4.740 0.002 0.000 0.182 83 N C -0.179 175.285 175.510 -0.077 0.000 1.025 83 N CA 0.750 53.668 53.050 -0.220 0.000 0.888 83 N CB -0.013 38.241 38.487 -0.389 0.000 0.965 83 N HN 0.423 nan 8.380 nan 0.000 0.438 84 H N -1.505 117.505 119.070 -0.100 0.000 2.941 84 H HA -0.082 4.475 4.556 0.002 0.000 0.279 84 H C -0.804 174.501 175.328 -0.039 0.000 1.247 84 H CA 0.178 56.194 56.048 -0.054 0.000 1.129 84 H CB -1.993 27.745 29.762 -0.040 0.000 1.313 84 H HN 0.148 nan 8.280 nan 0.000 0.384 85 L N 2.279 123.518 121.223 0.027 0.000 2.275 85 L HA 0.409 4.750 4.340 0.002 0.000 0.288 85 L C -1.799 175.182 176.870 0.185 0.000 1.046 85 L CA -1.919 52.967 54.840 0.076 0.000 0.805 85 L CB 0.948 43.023 42.059 0.027 0.000 1.193 85 L HN -0.057 nan 8.230 nan 0.000 0.426 86 P HA 0.149 nan 4.420 nan 0.000 0.276 86 P C -0.356 176.993 177.300 0.081 0.000 1.235 86 P CA -0.183 62.959 63.100 0.069 0.000 0.772 86 P CB 0.924 32.644 31.700 0.033 0.000 0.871 87 I N 4.330 124.855 120.570 -0.075 0.000 2.587 87 I HA 0.082 4.254 4.170 0.002 0.000 0.284 87 I C 0.816 176.902 176.117 -0.052 0.000 1.134 87 I CA 0.108 61.315 61.300 -0.155 0.000 1.410 87 I CB -0.127 37.646 38.000 -0.380 0.000 1.392 87 I HN 0.171 nan 8.210 nan 0.000 0.545 88 I N 6.115 126.691 120.570 0.010 0.000 2.339 88 I HA 0.246 4.417 4.170 0.002 0.000 0.290 88 I C 0.029 176.150 176.117 0.006 0.000 0.994 88 I CA 0.158 61.464 61.300 0.010 0.000 1.191 88 I CB 1.360 39.379 38.000 0.032 0.000 1.343 88 I HN 0.453 nan 8.210 nan 0.000 0.458 89 S N 4.613 120.310 115.700 -0.006 0.000 2.733 89 S HA 0.600 5.071 4.470 0.002 0.000 0.294 89 S C 0.281 174.881 174.600 -0.000 0.000 1.149 89 S CA -0.147 58.051 58.200 -0.003 0.000 1.034 89 S CB 1.680 64.873 63.200 -0.011 0.000 1.015 89 S HN 0.873 nan 8.310 nan 0.000 0.486 90 A N 2.175 124.997 122.820 0.005 0.000 2.869 90 A HA 0.028 4.350 4.320 0.002 0.000 0.280 90 A C 1.515 179.101 177.584 0.004 0.000 1.458 90 A CA 1.269 53.309 52.037 0.005 0.000 0.776 90 A CB -2.044 16.959 19.000 0.004 0.000 1.028 90 A HN 2.409 nan 8.150 nan 0.000 0.547 91 G N -2.436 106.368 108.800 0.006 0.000 2.234 91 G HA2 -0.037 3.924 3.960 0.002 0.000 0.260 91 G HA3 -0.037 3.924 3.960 0.002 0.000 0.260 91 G C 0.639 175.541 174.900 0.003 0.000 0.987 91 G CA 1.271 46.374 45.100 0.006 0.000 0.625 91 G HN 2.302 nan 8.290 nan 0.000 0.532 92 S N 0.762 116.462 115.700 -0.000 0.000 2.585 92 S HA 0.629 5.100 4.470 0.002 0.000 0.277 92 S C -0.177 174.416 174.600 -0.011 0.000 1.241 92 S CA 0.416 58.613 58.200 -0.006 0.000 1.041 92 S CB 1.052 64.247 63.200 -0.009 0.000 0.987 92 S HN 0.742 nan 8.310 nan 0.000 0.512 93 E N 2.535 122.726 120.200 -0.015 0.000 2.275 93 E HA 0.559 4.910 4.350 0.002 0.000 0.270 93 E C -1.338 175.239 176.600 -0.038 0.000 0.882 93 E CA -0.980 55.407 56.400 -0.021 0.000 0.758 93 E CB 1.344 31.042 29.700 -0.004 0.000 1.195 93 E HN 0.343 nan 8.360 nan 0.000 0.419 94 L N 2.649 123.831 121.223 -0.067 0.000 2.316 94 L HA 0.503 4.844 4.340 0.002 0.000 0.280 94 L C -1.356 175.445 176.870 -0.114 0.000 1.006 94 L CA -1.011 53.775 54.840 -0.090 0.000 0.836 94 L CB 1.095 43.085 42.059 -0.116 0.000 1.221 94 L HN 0.849 nan 8.230 nan 0.000 0.418 95 C N 6.195 125.451 119.300 -0.073 0.000 2.540 95 C HA 0.335 4.796 4.460 0.002 0.000 0.377 95 C C 0.660 175.586 174.990 -0.107 0.000 1.274 95 C CA -0.715 58.266 59.018 -0.062 0.000 1.718 95 C CB -0.987 26.752 27.740 -0.003 0.000 2.391 95 C HN 0.680 nan 8.230 nan 0.000 0.565 96 L N 5.478 126.556 121.223 -0.242 0.000 2.385 96 L HA 0.137 4.478 4.340 0.002 0.000 0.281 96 L C 1.020 177.851 176.870 -0.065 0.000 1.106 96 L CA 0.582 55.130 54.840 -0.486 0.000 0.856 96 L CB 0.326 41.799 42.059 -0.977 0.000 1.186 96 L HN 0.831 nan 8.230 nan 0.000 0.453 97 Q N 2.319 122.260 119.800 0.235 0.000 2.459 97 Q HA 0.121 4.462 4.340 0.002 0.000 0.260 97 Q C -0.293 175.878 176.000 0.285 0.000 0.828 97 Q CA 0.084 56.029 55.803 0.237 0.000 0.987 97 Q CB 1.084 29.913 28.738 0.152 0.000 1.216 97 Q HN 0.657 nan 8.270 nan 0.000 0.558 98 Q N 1.078 121.052 119.800 0.291 0.000 2.275 98 Q HA 0.492 4.833 4.340 0.002 0.000 0.266 98 Q C -3.028 172.765 176.000 -0.345 0.000 1.002 98 Q CA -2.277 53.548 55.803 0.038 0.000 0.761 98 Q CB 2.211 30.965 28.738 0.028 0.000 1.255 98 Q HN -0.172 nan 8.270 nan 0.000 0.446 99 P HA 0.070 nan 4.420 nan 0.000 0.276 99 P C -0.381 176.724 177.300 -0.325 0.000 1.235 99 P CA -0.311 62.260 63.100 -0.882 0.000 0.772 99 P CB 0.934 32.385 31.700 -0.414 0.000 0.871 100 V N 4.701 124.475 119.914 -0.234 0.000 2.313 100 V HA 0.030 4.152 4.120 0.002 0.000 0.252 100 V C 0.817 176.994 176.094 0.138 0.000 1.112 100 V CA -0.204 62.080 62.300 -0.027 0.000 0.984 100 V CB -0.854 30.958 31.823 -0.019 0.000 1.157 100 V HN 0.506 nan 8.190 nan 0.000 0.493 101 E N 3.647 123.876 120.200 0.047 0.000 2.415 101 E HA 0.088 4.439 4.350 0.002 0.000 0.262 101 E C 0.375 176.918 176.600 -0.096 0.000 1.038 101 E CA -0.263 56.133 56.400 -0.006 0.000 0.921 101 E CB 1.033 30.714 29.700 -0.033 0.000 0.950 101 E HN 0.463 nan 8.360 nan 0.000 0.438 102 R N 1.601 121.905 120.500 -0.327 0.000 2.623 102 R HA -0.018 4.323 4.340 0.002 0.000 0.271 102 R C 0.094 176.283 176.300 -0.185 0.000 1.043 102 R CA 0.218 56.051 56.100 -0.446 0.000 1.083 102 R CB 0.484 30.498 30.300 -0.476 0.000 0.974 102 R HN 0.262 nan 8.270 nan 0.000 0.436 103 K N 5.805 126.132 120.400 -0.123 0.000 2.292 103 K HA 0.185 4.506 4.320 0.002 0.000 0.290 103 K C -0.482 176.078 176.600 -0.066 0.000 1.083 103 K CA 0.002 56.248 56.287 -0.067 0.000 0.918 103 K CB 0.175 32.654 32.500 -0.035 0.000 1.089 103 K HN 0.431 nan 8.250 nan 0.000 0.473 104 L N 0.000 121.187 121.223 -0.061 0.000 2.949 104 L HA 0.000 4.341 4.340 0.002 0.000 0.249 104 L CA 0.000 54.809 54.840 -0.053 0.000 0.813 104 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502