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 3l5v_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.339 177.300 0.065 0.000 1.155 1 P CA 0.000 63.105 63.100 0.009 0.000 0.800 1 P CB 0.000 31.688 31.700 -0.019 0.000 0.726 2 M N 0.330 120.006 119.600 0.127 0.000 2.327 2 M HA 0.790 5.270 4.480 0.001 0.000 0.298 2 M C -1.826 174.624 176.300 0.251 0.000 1.065 2 M CA -0.596 54.793 55.300 0.149 0.000 0.916 2 M CB 2.641 35.288 32.600 0.078 0.000 1.630 2 M HN 0.241 nan 8.290 nan 0.000 0.442 3 F N 5.348 125.337 119.950 0.065 0.000 2.493 3 F HA 0.765 5.292 4.527 0.001 0.000 0.329 3 F C -1.775 174.068 175.800 0.071 0.000 1.126 3 F CA -1.125 56.909 58.000 0.057 0.000 0.937 3 F CB 1.269 40.267 39.000 -0.005 0.000 1.146 3 F HN 0.558 nan 8.300 nan 0.000 0.442 4 I N 7.442 127.605 120.570 -0.678 0.000 2.465 4 I HA 0.437 4.607 4.170 0.001 0.000 0.291 4 I C -0.989 174.612 176.117 -0.860 0.000 1.014 4 I CA -1.058 59.909 61.300 -0.555 0.000 1.093 4 I CB 1.236 39.082 38.000 -0.255 0.000 1.267 4 I HN 0.422 nan 8.210 nan 0.000 0.431 5 V N 7.576 127.141 119.914 -0.582 0.000 2.444 5 V HA 0.523 4.643 4.120 0.001 0.000 0.294 5 V C -0.648 175.334 176.094 -0.186 0.000 1.022 5 V CA -0.459 61.643 62.300 -0.330 0.000 0.850 5 V CB 1.700 33.481 31.823 -0.071 0.000 0.992 5 V HN 0.749 nan 8.190 nan 0.000 0.426 6 N N 4.185 122.805 118.700 -0.132 0.000 2.400 6 N HA 0.507 5.248 4.740 0.001 0.000 0.288 6 N C -0.731 174.764 175.510 -0.024 0.000 1.024 6 N CA -0.199 52.800 53.050 -0.085 0.000 0.894 6 N CB 2.091 40.534 38.487 -0.073 0.000 1.173 6 N HN 0.749 nan 8.380 nan 0.000 0.487 7 T N -0.034 114.512 114.554 -0.013 0.000 2.868 7 T HA 0.190 4.541 4.350 0.001 0.000 0.306 7 T C 0.235 174.933 174.700 -0.003 0.000 1.224 7 T CA -0.708 61.392 62.100 0.000 0.000 1.012 7 T CB 0.812 69.683 68.868 0.004 0.000 1.221 7 T HN 0.572 nan 8.240 nan 0.000 0.499 8 N N 1.889 120.588 118.700 -0.001 0.000 2.398 8 N HA 0.067 4.808 4.740 0.001 0.000 0.188 8 N C 0.413 175.916 175.510 -0.012 0.000 1.122 8 N CA -0.015 53.033 53.050 -0.003 0.000 0.866 8 N CB -0.337 38.152 38.487 0.003 0.000 0.970 8 N HN 0.318 nan 8.380 nan 0.000 0.462 9 V N 2.395 122.297 119.914 -0.021 0.000 2.673 9 V HA 0.113 4.234 4.120 0.001 0.000 0.303 9 V C -1.933 174.144 176.094 -0.029 0.000 1.046 9 V CA -0.959 61.321 62.300 -0.033 0.000 1.126 9 V CB 0.450 32.240 31.823 -0.054 0.000 0.934 9 V HN 0.145 nan 8.190 nan 0.000 0.487 10 P HA 0.134 nan 4.420 nan 0.000 0.269 10 P C 0.651 177.936 177.300 -0.024 0.000 1.215 10 P CA -0.258 62.830 63.100 -0.021 0.000 0.780 10 P CB 0.512 32.200 31.700 -0.019 0.000 0.898 11 R N 2.819 123.312 120.500 -0.011 0.000 2.105 11 R HA -0.182 4.159 4.340 0.001 0.000 0.239 11 R C 1.726 178.017 176.300 -0.014 0.000 1.135 11 R CA 1.866 57.963 56.100 -0.006 0.000 0.967 11 R CB -0.805 29.500 30.300 0.009 0.000 0.861 11 R HN 0.536 nan 8.270 nan 0.000 0.442 12 A N -0.305 122.506 122.820 -0.015 0.000 2.121 12 A HA -0.047 4.273 4.320 0.001 0.000 0.218 12 A C 1.905 179.470 177.584 -0.032 0.000 1.154 12 A CA 1.460 53.487 52.037 -0.017 0.000 0.679 12 A CB -0.112 18.881 19.000 -0.013 0.000 0.795 12 A HN 0.370 nan 8.150 nan 0.000 0.458 13 S N -0.704 114.967 115.700 -0.048 0.000 2.558 13 S HA 0.124 4.594 4.470 0.001 0.000 0.217 13 S C 0.477 175.005 174.600 -0.120 0.000 0.975 13 S CA -0.071 58.085 58.200 -0.072 0.000 0.912 13 S CB -0.026 63.131 63.200 -0.072 0.000 0.776 13 S HN 0.240 nan 8.310 nan 0.000 0.526 14 V N 5.446 125.290 119.914 -0.117 0.000 2.427 14 V HA 0.204 4.324 4.120 0.001 0.000 0.268 14 V C -1.907 174.124 176.094 -0.105 0.000 1.046 14 V CA -1.768 60.422 62.300 -0.183 0.000 0.970 14 V CB 0.238 32.003 31.823 -0.097 0.000 1.001 14 V HN 0.224 nan 8.190 nan 0.000 0.476 15 P HA 0.217 nan 4.420 nan 0.000 0.278 15 P C -0.571 176.761 177.300 0.054 0.000 1.238 15 P CA -0.598 62.485 63.100 -0.028 0.000 0.794 15 P CB 0.713 32.393 31.700 -0.032 0.000 0.955 16 D N 1.027 121.457 120.400 0.050 0.000 2.533 16 D HA 0.218 4.858 4.640 0.001 0.000 0.236 16 D C 1.637 177.994 176.300 0.095 0.000 1.137 16 D CA 1.945 55.986 54.000 0.068 0.000 0.867 16 D CB -0.086 40.740 40.800 0.045 0.000 1.170 16 D HN 0.730 nan 8.370 nan 0.000 0.474 17 G N 1.693 110.560 108.800 0.111 0.000 2.213 17 G HA2 -0.349 3.612 3.960 0.001 0.000 0.226 17 G HA3 -0.349 3.612 3.960 0.001 0.000 0.226 17 G C 0.890 175.886 174.900 0.160 0.000 0.992 17 G CA 0.153 45.319 45.100 0.109 0.000 0.632 17 G HN 0.458 nan 8.290 nan 0.000 0.511 18 F N 1.422 121.390 119.950 0.030 0.000 2.102 18 F HA 0.193 4.721 4.527 0.000 0.000 0.298 18 F C 2.556 178.386 175.800 0.050 0.000 1.105 18 F CA 2.084 60.107 58.000 0.039 0.000 1.239 18 F CB -0.407 38.620 39.000 0.045 0.000 0.991 18 F HN 0.199 nan 8.300 nan 0.000 0.474 19 L N -0.941 120.305 121.223 0.039 0.000 2.083 19 L HA -0.235 4.105 4.340 0.001 0.000 0.209 19 L C 2.450 179.279 176.870 -0.067 0.000 1.083 19 L CA 1.446 56.255 54.840 -0.052 0.000 0.752 19 L CB -0.841 41.244 42.059 0.044 0.000 0.899 19 L HN 0.074 nan 8.230 nan 0.000 0.433 20 S N -0.799 114.888 115.700 -0.021 0.000 2.387 20 S HA -0.186 4.284 4.470 0.001 0.000 0.226 20 S C 1.856 176.428 174.600 -0.046 0.000 1.026 20 S CA 1.006 59.194 58.200 -0.020 0.000 0.972 20 S CB -0.046 63.159 63.200 0.008 0.000 0.814 20 S HN 0.414 nan 8.310 nan 0.000 0.477 21 E N 1.152 121.319 120.200 -0.056 0.000 2.072 21 E HA -0.104 4.246 4.350 0.001 0.000 0.191 21 E C 1.931 178.446 176.600 -0.141 0.000 0.985 21 E CA 0.807 57.166 56.400 -0.068 0.000 0.801 21 E CB -0.134 29.555 29.700 -0.019 0.000 0.750 21 E HN 0.403 nan 8.360 nan 0.000 0.452 22 L N 0.350 121.421 121.223 -0.254 0.000 2.017 22 L HA -0.191 4.149 4.340 0.001 0.000 0.208 22 L C 2.684 179.452 176.870 -0.170 0.000 1.073 22 L CA 1.636 56.306 54.840 -0.283 0.000 0.745 22 L CB -0.632 41.211 42.059 -0.360 0.000 0.894 22 L HN 0.214 nan 8.230 nan 0.000 0.432 23 T N -0.870 113.618 114.554 -0.110 0.000 2.652 23 T HA -0.259 4.091 4.350 0.001 0.000 0.267 23 T C 1.901 176.565 174.700 -0.059 0.000 1.039 23 T CA 1.520 63.583 62.100 -0.062 0.000 1.153 23 T CB -0.213 68.634 68.868 -0.034 0.000 0.863 23 T HN 0.391 nan 8.240 nan 0.000 0.428 24 Q N 0.146 119.913 119.800 -0.055 0.000 2.119 24 Q HA -0.054 4.286 4.340 0.001 0.000 0.201 24 Q C 2.660 178.632 176.000 -0.047 0.000 0.972 24 Q CA 0.827 56.606 55.803 -0.040 0.000 0.847 24 Q CB -0.052 28.669 28.738 -0.028 0.000 0.903 24 Q HN 0.393 nan 8.270 nan 0.000 0.433 25 Q N 0.326 120.085 119.800 -0.068 0.000 2.172 25 Q HA -0.013 4.328 4.340 0.001 0.000 0.200 25 Q C 2.082 178.034 176.000 -0.080 0.000 0.964 25 Q CA 0.869 56.633 55.803 -0.066 0.000 0.855 25 Q CB 0.045 28.736 28.738 -0.078 0.000 0.918 25 Q HN 0.411 nan 8.270 nan 0.000 0.444 26 L N -0.084 121.066 121.223 -0.121 0.000 2.156 26 L HA -0.057 4.284 4.340 0.001 0.000 0.208 26 L C 2.322 179.140 176.870 -0.088 0.000 1.095 26 L CA 0.775 55.529 54.840 -0.143 0.000 0.770 26 L CB -0.496 41.451 42.059 -0.186 0.000 0.914 26 L HN 0.084 nan 8.230 nan 0.000 0.439 27 A N -0.182 122.603 122.820 -0.057 0.000 1.902 27 A HA -0.293 4.028 4.320 0.001 0.000 0.217 27 A C 2.259 179.832 177.584 -0.018 0.000 1.181 27 A CA 1.973 53.992 52.037 -0.031 0.000 0.623 27 A CB -0.537 18.453 19.000 -0.017 0.000 0.818 27 A HN 0.501 nan 8.150 nan 0.000 0.443 28 Q N -0.594 119.197 119.800 -0.015 0.000 2.079 28 Q HA -0.062 4.278 4.340 0.001 0.000 0.200 28 Q C 2.129 178.142 176.000 0.022 0.000 0.974 28 Q CA 1.589 57.392 55.803 0.000 0.000 0.840 28 Q CB -0.354 28.383 28.738 -0.002 0.000 0.898 28 Q HN 0.558 nan 8.270 nan 0.000 0.430 29 A N 0.308 123.150 122.820 0.036 0.000 1.930 29 A HA -0.139 4.182 4.320 0.001 0.000 0.217 29 A C 2.195 179.907 177.584 0.212 0.000 1.175 29 A CA 1.857 53.972 52.037 0.131 0.000 0.627 29 A CB -0.812 18.292 19.000 0.174 0.000 0.815 29 A HN 0.652 nan 8.150 nan 0.000 0.443 30 T N -4.981 109.627 114.554 0.089 0.000 3.057 30 T HA 0.388 4.738 4.350 0.001 0.000 0.254 30 T C 1.497 176.223 174.700 0.043 0.000 1.094 30 T CA 1.141 63.291 62.100 0.083 0.000 1.088 30 T CB 0.109 68.940 68.868 -0.061 0.000 0.934 30 T HN 1.675 nan 8.240 nan 0.000 0.497 31 G N 1.663 110.475 108.800 0.020 0.000 2.179 31 G HA2 -0.227 3.733 3.960 0.001 0.000 0.260 31 G HA3 -0.227 3.733 3.960 0.001 0.000 0.260 31 G C 0.053 174.939 174.900 -0.023 0.000 0.977 31 G CA 0.165 45.265 45.100 -0.000 0.000 0.641 31 G HN 0.622 nan 8.290 nan 0.000 0.533 32 K N 1.114 121.494 120.400 -0.033 0.000 2.118 32 K HA 0.443 4.763 4.320 0.001 0.000 0.264 32 K C -2.336 174.257 176.600 -0.012 0.000 1.000 32 K CA -1.773 54.482 56.287 -0.053 0.000 0.929 32 K CB 1.439 33.889 32.500 -0.084 0.000 1.021 32 K HN 0.134 nan 8.250 nan 0.000 0.463 33 P HA 0.065 nan 4.420 nan 0.000 0.271 33 P C -2.032 175.320 177.300 0.085 0.000 1.216 33 P CA -1.238 61.906 63.100 0.074 0.000 0.771 33 P CB 0.264 32.051 31.700 0.146 0.000 0.864 34 P HA -0.176 nan 4.420 nan 0.000 0.221 34 P C 1.346 178.647 177.300 0.003 0.000 1.145 34 P CA 1.480 64.590 63.100 0.016 0.000 0.795 34 P CB -0.080 31.622 31.700 0.002 0.000 0.775 35 Q N -1.157 118.635 119.800 -0.013 0.000 2.436 35 Q HA -0.130 4.211 4.340 0.001 0.000 0.209 35 Q C 0.806 176.645 176.000 -0.269 0.000 0.965 35 Q CA 1.239 56.963 55.803 -0.132 0.000 0.910 35 Q CB -0.882 27.744 28.738 -0.188 0.000 0.980 35 Q HN 0.346 nan 8.270 nan 0.000 0.491 36 Y N 0.306 120.564 120.300 -0.071 0.000 2.507 36 Y HA 0.303 4.853 4.550 0.001 0.000 0.254 36 Y C 0.521 176.364 175.900 -0.094 0.000 1.171 36 Y CA -0.609 57.415 58.100 -0.126 0.000 1.238 36 Y CB 0.900 39.230 38.460 -0.216 0.000 1.148 36 Y HN -0.007 nan 8.280 nan 0.000 0.525 37 I N 1.374 121.974 120.570 0.049 0.000 2.325 37 I HA 0.364 4.534 4.170 0.001 0.000 0.291 37 I C 0.345 176.483 176.117 0.035 0.000 1.019 37 I CA -0.585 60.734 61.300 0.031 0.000 1.302 37 I CB 0.470 38.474 38.000 0.007 0.000 1.401 37 I HN -0.014 nan 8.210 nan 0.000 0.485 38 A N 7.375 130.229 122.820 0.056 0.000 2.317 38 A HA 0.785 5.105 4.320 0.001 0.000 0.327 38 A C -0.384 177.260 177.584 0.100 0.000 1.178 38 A CA -0.479 51.597 52.037 0.065 0.000 0.817 38 A CB 1.461 20.500 19.000 0.065 0.000 1.189 38 A HN 0.581 nan 8.150 nan 0.000 0.489 39 V N 0.237 120.211 119.914 0.100 0.000 2.789 39 V HA 0.752 4.872 4.120 0.001 0.000 0.311 39 V C -0.672 175.527 176.094 0.174 0.000 1.073 39 V CA -0.536 61.856 62.300 0.153 0.000 0.921 39 V CB 1.526 33.417 31.823 0.114 0.000 1.009 39 V HN 1.070 nan 8.190 nan 0.000 0.426 40 H N 1.964 121.054 119.070 0.034 0.000 3.017 40 H HA 0.752 5.309 4.556 0.001 0.000 0.340 40 H C -2.131 173.199 175.328 0.003 0.000 1.014 40 H CA -0.586 55.467 56.048 0.008 0.000 1.341 40 H CB 2.280 32.029 29.762 -0.022 0.000 1.739 40 H HN 0.711 nan 8.280 nan 0.000 0.506 41 V N 6.170 126.196 119.914 0.188 0.000 2.448 41 V HA 0.267 4.387 4.120 0.001 0.000 0.295 41 V C -0.413 175.699 176.094 0.031 0.000 1.025 41 V CA -0.717 61.637 62.300 0.089 0.000 0.859 41 V CB 1.667 33.639 31.823 0.249 0.000 0.988 41 V HN 0.533 nan 8.190 nan 0.000 0.431 42 V N 7.347 127.214 119.914 -0.078 0.000 2.340 42 V HA 0.386 4.507 4.120 0.001 0.000 0.277 42 V C -2.163 173.920 176.094 -0.020 0.000 1.017 42 V CA -1.360 60.904 62.300 -0.061 0.000 0.820 42 V CB 1.433 33.160 31.823 -0.160 0.000 1.028 42 V HN 0.705 nan 8.190 nan 0.000 0.436 43 P HA 0.354 nan 4.420 nan 0.000 0.282 43 P C -0.208 177.094 177.300 0.002 0.000 1.287 43 P CA -0.040 63.063 63.100 0.004 0.000 0.792 43 P CB 0.757 32.462 31.700 0.008 0.000 1.163 44 D N -2.804 117.594 120.400 -0.002 0.000 2.945 44 D HA -0.113 4.527 4.640 0.001 0.000 0.225 44 D C -0.108 176.193 176.300 0.002 0.000 1.158 44 D CA 1.030 55.030 54.000 0.000 0.000 0.805 44 D CB -0.826 39.977 40.800 0.004 0.000 1.098 44 D HN 0.391 nan 8.370 nan 0.000 0.426 45 Q N 0.044 119.844 119.800 0.000 0.000 2.299 45 Q HA 0.367 4.707 4.340 0.001 0.000 0.246 45 Q C 0.387 176.391 176.000 0.006 0.000 0.935 45 Q CA -0.577 55.227 55.803 0.002 0.000 0.887 45 Q CB 1.176 29.914 28.738 -0.001 0.000 1.223 45 Q HN 0.242 nan 8.270 nan 0.000 0.439 46 L N 4.701 125.929 121.223 0.008 0.000 2.334 46 L HA 0.302 4.642 4.340 0.001 0.000 0.286 46 L C -0.585 176.294 176.870 0.015 0.000 1.108 46 L CA 0.491 55.337 54.840 0.010 0.000 0.875 46 L CB -0.467 41.598 42.059 0.009 0.000 1.246 46 L HN 0.616 nan 8.230 nan 0.000 0.439 47 M N 3.447 123.059 119.600 0.020 0.000 2.664 47 M HA 0.986 5.467 4.480 0.001 0.000 0.279 47 M C -1.240 175.085 176.300 0.041 0.000 1.275 47 M CA -0.791 54.528 55.300 0.031 0.000 0.829 47 M CB 2.034 34.658 32.600 0.041 0.000 1.727 47 M HN 0.337 nan 8.290 nan 0.000 0.459 48 A N 0.954 123.805 122.820 0.051 0.000 2.539 48 A HA 0.904 5.225 4.320 0.001 0.000 0.296 48 A C -2.257 175.391 177.584 0.106 0.000 1.073 48 A CA -0.531 51.547 52.037 0.068 0.000 0.700 48 A CB 1.902 20.925 19.000 0.039 0.000 1.296 48 A HN 0.827 nan 8.150 nan 0.000 0.405 49 F N 1.180 121.107 119.950 -0.038 0.000 2.539 49 F HA 0.548 5.077 4.527 0.004 0.000 0.328 49 F C 0.982 176.752 175.800 -0.049 0.000 1.148 49 F CA 0.403 58.364 58.000 -0.065 0.000 0.940 49 F CB 1.821 40.748 39.000 -0.122 0.000 1.194 49 F HN 1.540 nan 8.300 nan 0.000 0.438 50 G N 3.127 111.920 108.800 -0.012 0.000 2.179 50 G HA2 0.021 3.981 3.960 0.001 0.000 0.257 50 G HA3 0.021 3.981 3.960 0.001 0.000 0.257 50 G C 1.101 176.030 174.900 0.047 0.000 1.010 50 G CA 0.653 45.783 45.100 0.051 0.000 0.736 50 G HN 2.216 nan 8.290 nan 0.000 0.513 51 G N -1.979 106.839 108.800 0.030 0.000 2.176 51 G HA2 0.073 4.033 3.960 0.001 0.000 0.253 51 G HA3 0.073 4.033 3.960 0.001 0.000 0.253 51 G C 0.452 175.374 174.900 0.037 0.000 0.979 51 G CA 1.395 46.511 45.100 0.026 0.000 0.641 51 G HN 2.227 nan 8.290 nan 0.000 0.530 52 S N -0.269 115.467 115.700 0.060 0.000 2.501 52 S HA 0.680 5.151 4.470 0.001 0.000 0.301 52 S C 1.175 175.805 174.600 0.051 0.000 1.096 52 S CA 0.724 58.953 58.200 0.049 0.000 1.063 52 S CB 1.628 64.857 63.200 0.049 0.000 1.042 52 S HN 1.326 nan 8.310 nan 0.000 0.494 53 S N 2.560 118.278 115.700 0.030 0.000 2.582 53 S HA 0.277 4.748 4.470 0.001 0.000 0.234 53 S C 0.245 174.852 174.600 0.010 0.000 0.961 53 S CA -0.520 57.694 58.200 0.024 0.000 0.953 53 S CB -0.177 63.033 63.200 0.016 0.000 0.800 53 S HN 0.699 nan 8.310 nan 0.000 0.471 54 E N 3.039 123.242 120.200 0.004 0.000 2.442 54 E HA 0.210 4.561 4.350 0.001 0.000 0.260 54 E C -2.522 174.062 176.600 -0.026 0.000 1.148 54 E CA -1.883 54.508 56.400 -0.015 0.000 0.976 54 E CB -0.299 29.386 29.700 -0.024 0.000 0.967 54 E HN 0.191 nan 8.360 nan 0.000 0.454 55 P HA -0.065 nan 4.420 nan 0.000 0.262 55 P C -0.515 176.738 177.300 -0.079 0.000 1.182 55 P CA 0.356 63.426 63.100 -0.050 0.000 0.761 55 P CB 0.261 31.928 31.700 -0.055 0.000 0.795 56 C N 1.264 120.527 119.300 -0.061 0.000 3.332 56 C HA 0.950 5.410 4.460 0.001 0.000 0.329 56 C C -1.173 173.800 174.990 -0.029 0.000 1.434 56 C CA -1.045 57.917 59.018 -0.093 0.000 1.314 56 C CB 1.224 28.938 27.740 -0.045 0.000 1.664 56 C HN 0.653 nan 8.230 nan 0.000 0.457 57 A N 0.881 123.691 122.820 -0.017 0.000 2.488 57 A HA 0.825 5.146 4.320 0.001 0.000 0.298 57 A C -1.522 176.115 177.584 0.088 0.000 1.044 57 A CA -0.462 51.597 52.037 0.035 0.000 0.693 57 A CB 1.001 20.028 19.000 0.045 0.000 1.272 57 A HN 1.100 nan 8.150 nan 0.000 0.402 58 L N 1.564 122.836 121.223 0.082 0.000 2.325 58 L HA 0.593 4.934 4.340 0.001 0.000 0.281 58 L C -0.769 176.113 176.870 0.020 0.000 1.004 58 L CA -0.511 54.394 54.840 0.108 0.000 0.823 58 L CB 1.505 43.630 42.059 0.110 0.000 1.236 58 L HN 0.773 nan 8.230 nan 0.000 0.415 59 C N 0.856 120.165 119.300 0.014 0.000 2.848 59 C HA 0.829 5.289 4.460 0.001 0.000 0.317 59 C C 0.060 174.987 174.990 -0.105 0.000 1.260 59 C CA -0.673 58.271 59.018 -0.123 0.000 1.656 59 C CB 2.185 29.891 27.740 -0.057 0.000 2.174 59 C HN 0.805 nan 8.230 nan 0.000 0.479 60 S N 0.614 116.210 115.700 -0.173 0.000 2.541 60 S HA 0.765 5.235 4.470 0.001 0.000 0.280 60 S C -1.456 173.176 174.600 0.054 0.000 1.112 60 S CA -0.419 57.774 58.200 -0.011 0.000 0.925 60 S CB 1.663 64.982 63.200 0.198 0.000 1.067 60 S HN 0.618 nan 8.310 nan 0.000 0.479 61 L N 3.261 124.526 121.223 0.071 0.000 2.372 61 L HA 0.602 4.942 4.340 0.001 0.000 0.274 61 L C -1.606 175.390 176.870 0.209 0.000 0.988 61 L CA -0.161 54.827 54.840 0.247 0.000 0.833 61 L CB 0.922 43.145 42.059 0.274 0.000 1.236 61 L HN 0.726 nan 8.230 nan 0.000 0.410 62 H N 2.516 121.719 119.070 0.221 0.000 2.457 62 H HA 0.826 5.382 4.556 0.001 0.000 0.335 62 H C -0.664 174.732 175.328 0.113 0.000 1.115 62 H CA -0.299 55.870 56.048 0.201 0.000 1.219 62 H CB 1.865 31.692 29.762 0.109 0.000 1.471 62 H HN 0.584 nan 8.280 nan 0.000 0.491 63 S N 2.057 117.877 115.700 0.200 0.000 2.537 63 S HA 0.402 4.872 4.470 0.001 0.000 0.270 63 S C -1.012 173.618 174.600 0.051 0.000 1.142 63 S CA -0.799 57.449 58.200 0.080 0.000 0.870 63 S CB 0.719 63.945 63.200 0.043 0.000 1.112 63 S HN 0.558 nan 8.310 nan 0.000 0.466 64 I N 4.437 124.985 120.570 -0.037 0.000 2.311 64 I HA 0.469 4.639 4.170 0.001 0.000 0.297 64 I C 1.123 177.212 176.117 -0.046 0.000 1.131 64 I CA 0.592 61.861 61.300 -0.051 0.000 1.289 64 I CB -0.413 37.497 38.000 -0.150 0.000 1.446 64 I HN 1.001 nan 8.210 nan 0.000 0.524 65 G N 5.574 114.373 108.800 -0.001 0.000 2.782 65 G HA2 -0.230 3.730 3.960 0.001 0.000 0.228 65 G HA3 -0.230 3.730 3.960 0.001 0.000 0.228 65 G C 0.285 175.200 174.900 0.025 0.000 1.372 65 G CA -0.627 44.474 45.100 0.002 0.000 0.862 65 G HN 0.595 nan 8.290 nan 0.000 0.547 66 K N -2.185 118.232 120.400 0.029 0.000 3.160 66 K HA -0.171 4.149 4.320 0.001 0.000 0.280 66 K C 0.412 177.098 176.600 0.142 0.000 1.154 66 K CA 1.678 58.010 56.287 0.076 0.000 0.822 66 K CB -1.647 30.913 32.500 0.101 0.000 1.239 66 K HN 0.900 nan 8.250 nan 0.000 0.489 67 I N 0.351 120.966 120.570 0.076 0.000 2.406 67 I HA 0.657 4.828 4.170 0.001 0.000 0.290 67 I C 0.969 177.066 176.117 -0.033 0.000 0.999 67 I CA -0.108 61.226 61.300 0.058 0.000 1.124 67 I CB 1.641 39.689 38.000 0.080 0.000 1.289 67 I HN 0.271 nan 8.210 nan 0.000 0.441 68 G N 3.142 111.873 108.800 -0.115 0.000 2.441 68 G HA2 0.415 4.375 3.960 0.001 0.000 0.294 68 G HA3 0.415 4.375 3.960 0.001 0.000 0.294 68 G C 0.413 175.209 174.900 -0.173 0.000 1.393 68 G CA -0.074 44.954 45.100 -0.120 0.000 0.796 68 G HN 0.674 nan 8.290 nan 0.000 0.494 69 G N 0.195 108.917 108.800 -0.130 0.000 2.628 69 G HA2 0.107 4.068 3.960 0.001 0.000 0.217 69 G HA3 0.107 4.068 3.960 0.001 0.000 0.217 69 G C 2.059 176.858 174.900 -0.168 0.000 1.240 69 G CA 2.878 47.901 45.100 -0.128 0.000 0.792 69 G HN 1.664 nan 8.290 nan 0.000 0.593 70 A N -0.117 122.605 122.820 -0.163 0.000 1.898 70 A HA -0.021 4.300 4.320 0.001 0.000 0.216 70 A C 2.380 179.795 177.584 -0.282 0.000 1.181 70 A CA 1.961 53.891 52.037 -0.178 0.000 0.620 70 A CB -0.425 18.492 19.000 -0.139 0.000 0.819 70 A HN 0.500 nan 8.150 nan 0.000 0.442 71 Q N -0.283 119.301 119.800 -0.360 0.000 2.084 71 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 71 Q C 1.744 177.155 176.000 -0.981 0.000 0.978 71 Q CA 1.492 56.907 55.803 -0.646 0.000 0.844 71 Q CB -0.203 28.206 28.738 -0.548 0.000 0.898 71 Q HN 0.615 nan 8.270 nan 0.000 0.426 72 N N 0.447 118.745 118.700 -0.671 0.000 2.188 72 N HA -0.087 4.654 4.740 0.001 0.000 0.184 72 N C 1.482 176.741 175.510 -0.419 0.000 1.018 72 N CA 0.953 53.562 53.050 -0.735 0.000 0.858 72 N CB -0.102 37.949 38.487 -0.726 0.000 0.989 72 N HN 0.187 nan 8.380 nan 0.000 0.426 73 R N 0.047 120.379 120.500 -0.279 0.000 2.096 73 R HA 0.000 4.341 4.340 0.001 0.000 0.235 73 R C 2.222 178.451 176.300 -0.118 0.000 1.127 73 R CA 1.091 57.111 56.100 -0.133 0.000 0.968 73 R CB -0.339 29.898 30.300 -0.106 0.000 0.861 73 R HN 0.144 nan 8.270 nan 0.000 0.440 74 S N -0.093 115.473 115.700 -0.224 0.000 2.368 74 S HA -0.138 4.333 4.470 0.001 0.000 0.224 74 S C 1.726 176.298 174.600 -0.046 0.000 1.029 74 S CA 1.001 59.099 58.200 -0.169 0.000 0.988 74 S CB -0.164 62.883 63.200 -0.256 0.000 0.838 74 S HN 0.280 nan 8.310 nan 0.000 0.462 75 Y N 2.095 122.360 120.300 -0.057 0.000 2.181 75 Y HA -0.005 4.545 4.550 0.000 0.000 0.288 75 Y C 3.042 178.994 175.900 0.086 0.000 1.146 75 Y CA 0.866 58.970 58.100 0.007 0.000 1.164 75 Y CB -1.240 37.244 38.460 0.041 0.000 0.982 75 Y HN 0.244 nan 8.280 nan 0.000 0.515 76 S N -0.333 115.530 115.700 0.272 0.000 2.383 76 S HA -0.171 4.300 4.470 0.001 0.000 0.227 76 S C 2.041 176.723 174.600 0.136 0.000 1.026 76 S CA 1.270 59.619 58.200 0.249 0.000 0.981 76 S CB -0.170 63.173 63.200 0.239 0.000 0.818 76 S HN 0.425 nan 8.310 nan 0.000 0.472 77 K N 0.894 121.345 120.400 0.085 0.000 2.057 77 K HA -0.063 4.258 4.320 0.001 0.000 0.206 77 K C 2.160 178.790 176.600 0.051 0.000 1.050 77 K CA 0.986 57.304 56.287 0.052 0.000 0.935 77 K CB -0.252 32.262 32.500 0.022 0.000 0.715 77 K HN 0.236 nan 8.250 nan 0.000 0.439 78 L N 1.397 122.655 121.223 0.058 0.000 1.994 78 L HA -0.139 4.201 4.340 0.001 0.000 0.208 78 L C 1.918 178.801 176.870 0.022 0.000 1.071 78 L CA 1.638 56.500 54.840 0.037 0.000 0.745 78 L CB -0.370 41.716 42.059 0.044 0.000 0.892 78 L HN 0.211 nan 8.230 nan 0.000 0.431 79 L N -1.647 119.593 121.223 0.028 0.000 2.072 79 L HA -0.195 4.146 4.340 0.001 0.000 0.205 79 L C 2.596 179.509 176.870 0.073 0.000 1.079 79 L CA 1.059 55.896 54.840 -0.005 0.000 0.752 79 L CB -0.713 41.325 42.059 -0.035 0.000 0.906 79 L HN 0.361 nan 8.230 nan 0.000 0.436 80 C N 0.182 119.534 119.300 0.088 0.000 2.425 80 C HA -0.104 4.357 4.460 0.001 0.000 0.277 80 C C 2.901 177.926 174.990 0.058 0.000 1.280 80 C CA 0.906 59.970 59.018 0.076 0.000 1.744 80 C CB -1.520 26.259 27.740 0.065 0.000 1.989 80 C HN 0.709 nan 8.230 nan 0.000 0.491 81 G N 0.301 109.132 108.800 0.051 0.000 2.418 81 G HA2 -0.166 3.795 3.960 0.001 0.000 0.217 81 G HA3 -0.166 3.795 3.960 0.001 0.000 0.217 81 G C 1.557 176.492 174.900 0.058 0.000 1.158 81 G CA 0.607 45.733 45.100 0.042 0.000 0.771 81 G HN 0.524 nan 8.290 nan 0.000 0.545 82 L N -0.114 121.157 121.223 0.078 0.000 2.093 82 L HA 0.038 4.379 4.340 0.001 0.000 0.208 82 L C 2.879 179.863 176.870 0.190 0.000 1.085 82 L CA 0.475 55.398 54.840 0.139 0.000 0.755 82 L CB -0.330 41.810 42.059 0.135 0.000 0.904 82 L HN 0.183 nan 8.230 nan 0.000 0.435 83 L N -0.620 120.704 121.223 0.168 0.000 2.093 83 L HA -0.156 4.184 4.340 0.001 0.000 0.208 83 L C 2.831 179.728 176.870 0.044 0.000 1.085 83 L CA 0.998 55.921 54.840 0.139 0.000 0.755 83 L CB -0.691 41.450 42.059 0.137 0.000 0.904 83 L HN 0.232 nan 8.230 nan 0.000 0.435 84 A N -0.116 122.725 122.820 0.034 0.000 1.872 84 A HA -0.228 4.092 4.320 0.001 0.000 0.214 84 A C 2.284 179.868 177.584 -0.000 0.000 1.187 84 A CA 1.662 53.701 52.037 0.003 0.000 0.614 84 A CB -0.424 18.578 19.000 0.002 0.000 0.826 84 A HN 0.441 nan 8.150 nan 0.000 0.442 85 E N -0.924 119.288 120.200 0.019 0.000 2.072 85 E HA -0.178 4.172 4.350 0.001 0.000 0.190 85 E C 2.091 178.690 176.600 -0.002 0.000 0.982 85 E CA 0.845 57.254 56.400 0.015 0.000 0.803 85 E CB 0.028 29.749 29.700 0.034 0.000 0.755 85 E HN 0.330 nan 8.360 nan 0.000 0.453 86 R N -0.268 120.229 120.500 -0.005 0.000 2.128 86 R HA 0.144 4.485 4.340 0.001 0.000 0.211 86 R C 2.066 178.250 176.300 -0.193 0.000 1.067 86 R CA 0.561 56.608 56.100 -0.088 0.000 1.010 86 R CB -0.032 30.217 30.300 -0.086 0.000 0.922 86 R HN 0.281 nan 8.270 nan 0.000 0.457 87 L N 0.055 121.175 121.223 -0.172 0.000 2.766 87 L HA 0.319 4.660 4.340 0.001 0.000 0.242 87 L C 0.064 176.876 176.870 -0.096 0.000 1.136 87 L CA -0.193 54.542 54.840 -0.175 0.000 0.933 87 L CB 0.325 42.268 42.059 -0.192 0.000 1.241 87 L HN 0.038 nan 8.230 nan 0.000 0.522 88 R N 0.863 121.323 120.500 -0.067 0.000 3.531 88 R HA -0.128 4.212 4.340 0.001 0.000 0.280 88 R C -0.394 175.874 176.300 -0.053 0.000 1.130 88 R CA 0.566 56.635 56.100 -0.051 0.000 0.757 88 R CB -2.225 28.044 30.300 -0.051 0.000 1.218 88 R HN 0.322 nan 8.270 nan 0.000 0.454 89 I N 0.576 121.116 120.570 -0.051 0.000 2.336 89 I HA 0.107 4.277 4.170 0.001 0.000 0.292 89 I C 1.104 177.179 176.117 -0.071 0.000 0.991 89 I CA -0.286 60.975 61.300 -0.064 0.000 1.227 89 I CB 1.793 39.760 38.000 -0.056 0.000 1.366 89 I HN 0.007 nan 8.210 nan 0.000 0.466 90 S N 7.091 122.731 115.700 -0.099 0.000 2.549 90 S HA 0.150 4.620 4.470 0.001 0.000 0.286 90 S C -1.447 173.076 174.600 -0.128 0.000 1.314 90 S CA -1.006 57.132 58.200 -0.103 0.000 1.062 90 S CB 0.837 63.965 63.200 -0.120 0.000 0.865 90 S HN 0.374 nan 8.310 nan 0.000 0.498 91 P HA -0.111 nan 4.420 nan 0.000 0.218 91 P C 0.566 177.794 177.300 -0.120 0.000 1.148 91 P CA 1.053 64.112 63.100 -0.068 0.000 0.822 91 P CB -0.050 31.636 31.700 -0.023 0.000 0.784 92 D N -1.589 118.717 120.400 -0.157 0.000 2.336 92 D HA -0.058 4.582 4.640 0.001 0.000 0.229 92 D C 0.890 176.882 176.300 -0.515 0.000 1.061 92 D CA 0.279 54.160 54.000 -0.199 0.000 0.875 92 D CB -0.529 40.207 40.800 -0.106 0.000 0.904 92 D HN 0.160 nan 8.370 nan 0.000 0.525 93 R N -0.019 120.083 120.500 -0.663 0.000 2.700 93 R HA 0.326 4.667 4.340 0.001 0.000 0.399 93 R C -0.883 174.850 176.300 -0.945 0.000 1.115 93 R CA -0.260 55.052 56.100 -1.312 0.000 1.058 93 R CB 1.495 31.328 30.300 -0.777 0.000 1.389 93 R HN -0.013 nan 8.270 nan 0.000 0.582 94 V N 1.413 120.998 119.914 -0.547 0.000 2.487 94 V HA 0.377 4.498 4.120 0.001 0.000 0.298 94 V C -1.042 175.085 176.094 0.054 0.000 1.028 94 V CA -0.866 61.342 62.300 -0.154 0.000 0.860 94 V CB 1.777 33.583 31.823 -0.028 0.000 0.991 94 V HN 0.090 nan 8.190 nan 0.000 0.427 95 Y N 4.522 124.945 120.300 0.204 0.000 2.377 95 Y HA 0.684 5.234 4.550 -0.001 0.000 0.339 95 Y C 0.046 175.978 175.900 0.053 0.000 1.011 95 Y CA -1.715 56.479 58.100 0.157 0.000 1.093 95 Y CB 1.896 40.459 38.460 0.171 0.000 1.201 95 Y HN 0.440 nan 8.280 nan 0.000 0.455 96 I N 4.116 124.778 120.570 0.154 0.000 2.439 96 I HA 0.286 4.457 4.170 0.001 0.000 0.285 96 I C -0.728 175.192 176.117 -0.328 0.000 1.021 96 I CA -0.783 60.454 61.300 -0.105 0.000 1.091 96 I CB 1.228 39.117 38.000 -0.186 0.000 1.242 96 I HN 0.471 nan 8.210 nan 0.000 0.439 97 N N 5.807 124.322 118.700 -0.307 0.000 2.422 97 N HA 0.289 5.030 4.740 0.001 0.000 0.264 97 N C -1.161 173.957 175.510 -0.652 0.000 1.063 97 N CA -0.144 52.651 53.050 -0.424 0.000 0.959 97 N CB 0.936 39.254 38.487 -0.282 0.000 1.087 97 N HN 0.328 nan 8.380 nan 0.000 0.483 98 Y N 1.778 121.831 120.300 -0.412 0.000 2.330 98 Y HA 0.330 4.880 4.550 0.001 0.000 0.336 98 Y C -0.423 175.126 175.900 -0.586 0.000 1.036 98 Y CA -0.490 57.420 58.100 -0.317 0.000 1.125 98 Y CB 0.869 39.272 38.460 -0.094 0.000 1.194 98 Y HN 0.368 nan 8.280 nan 0.000 0.469 99 Y N 1.327 121.610 120.300 -0.030 0.000 2.338 99 Y HA 0.223 4.773 4.550 0.000 0.000 0.333 99 Y C -0.440 175.476 175.900 0.027 0.000 0.968 99 Y CA -1.434 56.622 58.100 -0.072 0.000 1.123 99 Y CB 1.351 39.634 38.460 -0.294 0.000 1.165 99 Y HN 0.495 nan 8.280 nan 0.000 0.452 100 D N 4.399 124.898 120.400 0.164 0.000 2.393 100 D HA 0.171 4.811 4.640 0.001 0.000 0.232 100 D C -0.513 175.869 176.300 0.137 0.000 1.192 100 D CA -0.115 53.961 54.000 0.127 0.000 0.882 100 D CB 0.506 41.352 40.800 0.077 0.000 1.038 100 D HN 0.315 nan 8.370 nan 0.000 0.499 101 M N 2.697 122.383 119.600 0.143 0.000 2.216 101 M HA 0.168 4.649 4.480 0.001 0.000 0.356 101 M C 0.569 176.922 176.300 0.089 0.000 1.205 101 M CA -0.484 54.897 55.300 0.135 0.000 1.122 101 M CB 0.708 33.400 32.600 0.153 0.000 1.571 101 M HN 0.302 nan 8.290 nan 0.000 0.464 102 N N 1.371 120.123 118.700 0.087 0.000 2.530 102 N HA 0.188 4.928 4.740 0.001 0.000 0.273 102 N C 0.598 176.161 175.510 0.088 0.000 1.173 102 N CA 0.228 53.322 53.050 0.072 0.000 0.967 102 N CB 1.352 39.879 38.487 0.067 0.000 1.109 102 N HN 0.730 nan 8.380 nan 0.000 0.453 103 A N 3.751 126.622 122.820 0.084 0.000 1.978 103 A HA -0.110 4.211 4.320 0.001 0.000 0.220 103 A C 1.953 179.638 177.584 0.169 0.000 1.170 103 A CA 1.917 54.036 52.037 0.137 0.000 0.636 103 A CB -0.617 18.454 19.000 0.118 0.000 0.810 103 A HN 0.781 nan 8.150 nan 0.000 0.448 104 A N -0.443 122.445 122.820 0.113 0.000 2.168 104 A HA -0.044 4.277 4.320 0.001 0.000 0.215 104 A C 1.439 179.077 177.584 0.090 0.000 1.152 104 A CA 1.161 53.254 52.037 0.094 0.000 0.716 104 A CB -0.551 18.489 19.000 0.066 0.000 0.794 104 A HN 0.695 nan 8.150 nan 0.000 0.465 105 N N -0.771 117.989 118.700 0.100 0.000 2.251 105 N HA 0.251 4.992 4.740 0.001 0.000 0.217 105 N C -1.116 174.460 175.510 0.110 0.000 1.124 105 N CA -0.160 52.943 53.050 0.088 0.000 0.843 105 N CB 1.071 39.605 38.487 0.078 0.000 1.024 105 N HN 0.141 nan 8.380 nan 0.000 0.501 106 V N 0.830 120.843 119.914 0.165 0.000 2.407 106 V HA 0.504 4.625 4.120 0.001 0.000 0.291 106 V C 0.472 176.690 176.094 0.207 0.000 1.018 106 V CA -1.014 61.422 62.300 0.227 0.000 0.842 106 V CB 1.354 33.398 31.823 0.369 0.000 0.996 106 V HN 0.095 nan 8.190 nan 0.000 0.426 107 G N 3.133 112.012 108.800 0.132 0.000 2.377 107 G HA2 0.556 4.516 3.960 0.001 0.000 0.299 107 G HA3 0.556 4.516 3.960 0.001 0.000 0.299 107 G C -1.530 173.444 174.900 0.125 0.000 1.150 107 G CA -0.372 44.767 45.100 0.066 0.000 0.847 107 G HN 0.834 nan 8.290 nan 0.000 0.501 108 W N 2.268 123.423 121.300 -0.242 0.000 3.818 108 W HA 0.397 5.057 4.660 0.001 0.000 0.283 108 W C -0.097 176.285 176.519 -0.229 0.000 1.265 108 W CA -0.851 56.349 57.345 -0.241 0.000 1.226 108 W CB 0.531 29.744 29.460 -0.411 0.000 1.281 108 W HN 0.814 nan 8.180 nan 0.000 0.539 109 N N 5.261 123.387 118.700 -0.956 0.000 2.727 109 N HA -0.301 4.440 4.740 0.001 0.000 0.251 109 N C 0.270 175.480 175.510 -0.500 0.000 1.040 109 N CA 1.321 53.780 53.050 -0.985 0.000 0.712 109 N CB -0.708 36.728 38.487 -1.752 0.000 0.912 109 N HN 0.780 nan 8.380 nan 0.000 0.545 110 N N -1.886 116.626 118.700 -0.315 0.000 2.936 110 N HA -0.178 4.563 4.740 0.001 0.000 0.236 110 N C -0.269 175.153 175.510 -0.147 0.000 0.930 110 N CA 1.548 54.481 53.050 -0.194 0.000 0.966 110 N CB -1.130 37.249 38.487 -0.180 0.000 1.090 110 N HN 0.608 nan 8.380 nan 0.000 0.592 111 S N -1.675 113.927 115.700 -0.163 0.000 3.144 111 S HA 0.752 5.223 4.470 0.001 0.000 0.325 111 S C -0.444 174.099 174.600 -0.094 0.000 1.161 111 S CA 0.415 58.553 58.200 -0.103 0.000 0.920 111 S CB 1.423 64.571 63.200 -0.087 0.000 1.340 111 S HN 0.354 nan 8.310 nan 0.000 0.681 112 T N -0.996 113.520 114.554 -0.064 0.000 2.910 112 T HA 0.629 4.980 4.350 0.001 0.000 0.287 112 T C -0.088 174.578 174.700 -0.056 0.000 1.050 112 T CA -0.428 61.643 62.100 -0.048 0.000 1.011 112 T CB 0.556 69.446 68.868 0.037 0.000 1.195 112 T HN 0.321 nan 8.240 nan 0.000 0.540 113 F N 0.979 121.003 119.950 0.123 0.000 2.811 113 F HA 0.473 5.001 4.527 0.001 0.000 0.301 113 F C 1.794 177.627 175.800 0.054 0.000 1.151 113 F CA -0.041 58.014 58.000 0.091 0.000 1.412 113 F CB -0.698 38.323 39.000 0.035 0.000 1.113 113 F HN 0.814 nan 8.300 nan 0.000 0.579 114 A N 0.000 122.931 122.820 0.185 0.000 2.254 114 A HA 0.000 4.320 4.320 0.001 0.000 0.244 114 A CA 0.000 52.109 52.037 0.119 0.000 0.836 114 A CB 0.000 19.053 19.000 0.088 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486