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 1mjq_1_J DATA FIRST_RESID 1 DATA SEQUENCE AEWSGEYISP YAEHGKKSEQ VKKITVSIPL KVLKILTDER TRRKVNNLRH DATA SEQUENCE ATNSELLCEA FLHAFTGQPL PDDADLRKER SDEIPEAAKE IMREMGINPE DATA SEQUENCE TWEY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 2 E N -1.642 118.564 120.200 0.009 0.000 4.619 2 E HA -0.213 4.137 4.350 0.000 0.000 0.199 2 E C -0.167 176.501 176.600 0.113 0.000 1.490 2 E CA 0.828 57.252 56.400 0.039 0.000 2.467 2 E CB -1.603 28.132 29.700 0.058 0.000 2.095 2 E HN 1.881 nan 8.360 nan 0.000 0.456 3 W N 0.829 122.081 121.300 -0.079 0.000 2.807 3 W HA -0.097 4.563 4.660 0.001 0.000 0.305 3 W C 1.861 178.330 176.519 -0.085 0.000 0.908 3 W CA 1.398 58.694 57.345 -0.082 0.000 1.136 3 W CB -0.095 29.329 29.460 -0.060 0.000 1.103 3 W HN 0.787 nan 8.180 nan 0.000 0.527 4 S N 2.538 118.153 115.700 -0.142 0.000 2.503 4 S HA 0.254 4.724 4.470 0.000 0.000 0.215 4 S C 1.478 175.631 174.600 -0.746 0.000 1.003 4 S CA 0.831 58.838 58.200 -0.322 0.000 0.910 4 S CB 0.164 63.255 63.200 -0.181 0.000 0.790 4 S HN 1.733 nan 8.310 nan 0.000 0.514 5 G N 0.785 108.541 108.800 -1.740 0.000 2.176 5 G HA2 -0.221 3.740 3.960 0.000 0.000 0.232 5 G HA3 -0.221 3.740 3.960 0.000 0.000 0.232 5 G C -0.106 173.885 174.900 -1.515 0.000 0.986 5 G CA 0.087 43.864 45.100 -2.204 0.000 0.643 5 G HN 0.558 nan 8.290 nan 0.000 0.522 6 E N 0.675 120.369 120.200 -0.844 0.000 2.110 6 E HA 0.372 4.722 4.350 0.000 0.000 0.300 6 E C 0.340 177.021 176.600 0.135 0.000 1.278 6 E CA -0.899 55.185 56.400 -0.526 0.000 1.365 6 E CB -0.178 29.446 29.700 -0.126 0.000 1.283 6 E HN 0.486 nan 8.360 nan 0.000 0.490 7 Y N 1.728 122.077 120.300 0.082 0.000 2.890 7 Y HA -0.085 4.465 4.550 0.000 0.000 0.341 7 Y C -0.269 175.944 175.900 0.521 0.000 1.269 7 Y CA 0.759 59.147 58.100 0.481 0.000 1.517 7 Y CB 0.363 39.048 38.460 0.375 0.000 1.314 7 Y HN 0.256 nan 8.280 nan 0.000 0.622 8 I N 5.349 125.724 120.570 -0.326 0.000 2.512 8 I HA 0.106 4.277 4.170 0.000 0.000 0.287 8 I C -0.607 175.102 176.117 -0.680 0.000 1.069 8 I CA -0.758 60.414 61.300 -0.212 0.000 1.056 8 I CB 1.842 39.825 38.000 -0.028 0.000 1.229 8 I HN 0.578 nan 8.210 nan 0.000 0.429 9 S N 7.343 122.851 115.700 -0.321 0.000 2.498 9 S HA 0.254 4.725 4.470 0.000 0.000 0.281 9 S C -1.661 172.778 174.600 -0.268 0.000 1.265 9 S CA -0.897 57.164 58.200 -0.232 0.000 1.071 9 S CB 0.556 63.907 63.200 0.252 0.000 0.894 9 S HN 0.404 nan 8.310 nan 0.000 0.491 10 P HA 0.210 nan 4.420 nan 0.000 0.255 10 P C -1.141 175.811 177.300 -0.579 0.000 1.301 10 P CA 0.214 62.974 63.100 -0.567 0.000 0.817 10 P CB -0.208 31.068 31.700 -0.707 0.000 1.259 11 Y N -1.187 119.100 120.300 -0.020 0.000 2.576 11 Y HA 0.688 5.238 4.550 0.000 0.000 0.346 11 Y C 1.147 177.084 175.900 0.061 0.000 1.018 11 Y CA -1.420 56.682 58.100 0.004 0.000 1.050 11 Y CB 0.555 39.000 38.460 -0.024 0.000 1.280 11 Y HN -0.189 nan 8.280 nan 0.000 0.474 12 A N 0.902 123.867 122.820 0.241 0.000 3.754 12 A HA 0.664 4.984 4.320 0.000 0.000 0.165 12 A C -0.707 176.992 177.584 0.191 0.000 1.775 12 A CA -0.133 52.007 52.037 0.172 0.000 1.457 12 A CB 0.144 19.222 19.000 0.130 0.000 1.597 12 A HN 0.736 nan 8.150 nan 0.000 0.658 13 E N -0.479 119.817 120.200 0.160 0.000 2.415 13 E HA 0.221 4.571 4.350 0.000 0.000 0.302 13 E C -1.532 175.171 176.600 0.171 0.000 0.907 13 E CA -0.748 55.748 56.400 0.160 0.000 0.798 13 E CB 0.340 30.114 29.700 0.125 0.000 1.315 13 E HN 0.558 nan 8.360 nan 0.000 0.396 14 H N 1.440 120.547 119.070 0.062 0.000 3.190 14 H HA -0.060 4.496 4.556 0.000 0.000 0.308 14 H C 1.552 176.901 175.328 0.035 0.000 0.972 14 H CA 2.838 58.913 56.048 0.044 0.000 1.349 14 H CB 0.351 30.133 29.762 0.033 0.000 1.267 14 H HN 0.947 nan 8.280 nan 0.000 0.584 15 G N 3.879 112.548 108.800 -0.219 0.000 2.498 15 G HA2 -0.357 3.603 3.960 0.000 0.000 0.229 15 G HA3 -0.357 3.603 3.960 0.000 0.000 0.229 15 G C 1.048 175.913 174.900 -0.060 0.000 1.156 15 G CA 0.585 45.566 45.100 -0.199 0.000 0.680 15 G HN 0.636 nan 8.290 nan 0.000 0.512 16 K N 0.686 121.085 120.400 -0.002 0.000 2.410 16 K HA 0.430 4.751 4.320 0.000 0.000 0.200 16 K C 1.704 178.326 176.600 0.036 0.000 1.023 16 K CA 0.294 56.591 56.287 0.016 0.000 1.149 16 K CB 0.501 33.017 32.500 0.026 0.000 0.859 16 K HN 0.312 nan 8.250 nan 0.000 0.514 17 K N 0.838 121.268 120.400 0.051 0.000 2.148 17 K HA -0.085 4.236 4.320 0.000 0.000 0.204 17 K C 2.113 178.738 176.600 0.042 0.000 1.050 17 K CA 1.367 57.694 56.287 0.065 0.000 0.942 17 K CB 0.058 32.615 32.500 0.096 0.000 0.724 17 K HN 0.115 nan 8.250 nan 0.000 0.446 18 S N 0.178 115.894 115.700 0.027 0.000 2.555 18 S HA -0.060 4.411 4.470 0.000 0.000 0.230 18 S C 1.235 175.842 174.600 0.013 0.000 0.978 18 S CA 0.989 59.200 58.200 0.017 0.000 0.934 18 S CB 0.026 63.231 63.200 0.008 0.000 0.766 18 S HN 0.187 nan 8.310 nan 0.000 0.533 19 E N 1.111 121.320 120.200 0.016 0.000 2.206 19 E HA 0.157 4.507 4.350 0.000 0.000 0.195 19 E C 1.649 178.259 176.600 0.016 0.000 0.935 19 E CA 0.760 57.167 56.400 0.013 0.000 0.875 19 E CB -0.059 29.647 29.700 0.011 0.000 0.841 19 E HN 0.730 nan 8.360 nan 0.000 0.477 20 Q N -0.094 119.722 119.800 0.026 0.000 2.198 20 Q HA 0.328 4.668 4.340 0.000 0.000 0.209 20 Q C -0.548 175.470 176.000 0.029 0.000 0.848 20 Q CA -0.077 55.743 55.803 0.028 0.000 0.974 20 Q CB 1.581 30.342 28.738 0.039 0.000 1.115 20 Q HN -0.078 nan 8.270 nan 0.000 0.494 21 V N 0.924 120.855 119.914 0.027 0.000 2.735 21 V HA 0.465 4.586 4.120 0.000 0.000 0.310 21 V C -1.030 175.072 176.094 0.012 0.000 1.061 21 V CA -0.817 61.498 62.300 0.025 0.000 0.913 21 V CB 2.431 34.278 31.823 0.041 0.000 1.005 21 V HN 0.048 nan 8.190 nan 0.000 0.428 22 K N 3.231 123.632 120.400 0.002 0.000 2.371 22 K HA 0.607 4.927 4.320 0.000 0.000 0.251 22 K C -0.983 175.612 176.600 -0.009 0.000 0.934 22 K CA -0.669 55.614 56.287 -0.006 0.000 0.798 22 K CB 1.763 34.253 32.500 -0.017 0.000 1.204 22 K HN 0.529 nan 8.250 nan 0.000 0.427 23 K N 3.991 124.386 120.400 -0.007 0.000 2.201 23 K HA 0.428 4.749 4.320 0.000 0.000 0.278 23 K C -0.435 176.154 176.600 -0.018 0.000 1.027 23 K CA -0.487 55.795 56.287 -0.009 0.000 0.909 23 K CB 0.661 33.159 32.500 -0.002 0.000 1.062 23 K HN 0.569 nan 8.250 nan 0.000 0.465 24 I N -1.725 118.830 120.570 -0.025 0.000 2.892 24 I HA 0.493 4.663 4.170 0.000 0.000 0.306 24 I C -0.649 175.451 176.117 -0.029 0.000 1.078 24 I CA -0.799 60.481 61.300 -0.033 0.000 1.032 24 I CB 2.454 40.423 38.000 -0.051 0.000 1.229 24 I HN 0.247 nan 8.210 nan 0.000 0.435 25 T N 3.464 118.001 114.554 -0.029 0.000 2.744 25 T HA 0.522 4.872 4.350 0.000 0.000 0.291 25 T C -0.250 174.433 174.700 -0.030 0.000 0.957 25 T CA -0.396 61.690 62.100 -0.024 0.000 1.002 25 T CB 1.215 70.071 68.868 -0.020 0.000 0.919 25 T HN 0.394 nan 8.240 nan 0.000 0.468 26 V N 3.391 123.289 119.914 -0.027 0.000 2.459 26 V HA 0.374 4.495 4.120 0.000 0.000 0.295 26 V C 0.255 176.337 176.094 -0.020 0.000 1.029 26 V CA -0.745 61.537 62.300 -0.030 0.000 0.874 26 V CB 1.951 33.755 31.823 -0.032 0.000 0.985 26 V HN 0.919 nan 8.190 nan 0.000 0.438 27 S N 5.633 121.321 115.700 -0.020 0.000 2.452 27 S HA 0.645 5.115 4.470 0.000 0.000 0.284 27 S C -0.388 174.206 174.600 -0.010 0.000 1.171 27 S CA -0.194 57.998 58.200 -0.013 0.000 1.064 27 S CB 0.471 63.664 63.200 -0.013 0.000 0.967 27 S HN 0.637 nan 8.310 nan 0.000 0.484 28 I N 4.817 125.384 120.570 -0.006 0.000 2.534 28 I HA 0.420 4.591 4.170 0.000 0.000 0.288 28 I C -2.616 173.501 176.117 0.000 0.000 1.077 28 I CA -2.581 58.718 61.300 -0.002 0.000 1.051 28 I CB 2.027 40.027 38.000 -0.001 0.000 1.234 28 I HN 0.376 nan 8.210 nan 0.000 0.425 29 P HA 0.196 nan 4.420 nan 0.000 0.267 29 P C 0.784 178.086 177.300 0.004 0.000 1.209 29 P CA -0.231 62.870 63.100 0.003 0.000 0.763 29 P CB 0.873 32.576 31.700 0.004 0.000 0.816 30 L N 2.655 123.880 121.223 0.003 0.000 2.011 30 L HA -0.330 4.010 4.340 0.000 0.000 0.225 30 L C 2.492 179.365 176.870 0.005 0.000 1.084 30 L CA 2.216 57.058 54.840 0.004 0.000 0.791 30 L CB -0.660 41.401 42.059 0.003 0.000 0.898 30 L HN 0.535 nan 8.230 nan 0.000 0.440 31 K N -0.239 120.164 120.400 0.005 0.000 2.127 31 K HA -0.211 4.110 4.320 0.000 0.000 0.208 31 K C 1.795 178.399 176.600 0.007 0.000 1.047 31 K CA 2.228 58.518 56.287 0.006 0.000 0.927 31 K CB -0.225 32.278 32.500 0.005 0.000 0.716 31 K HN 0.284 nan 8.250 nan 0.000 0.450 32 V N 1.480 121.398 119.914 0.008 0.000 2.407 32 V HA -0.192 3.928 4.120 0.000 0.000 0.245 32 V C 2.369 178.469 176.094 0.010 0.000 1.041 32 V CA 1.179 63.485 62.300 0.010 0.000 1.040 32 V CB -0.469 31.361 31.823 0.011 0.000 0.671 32 V HN 0.301 nan 8.190 nan 0.000 0.455 33 L N 1.008 122.236 121.223 0.008 0.000 2.187 33 L HA -0.178 4.162 4.340 0.000 0.000 0.213 33 L C 2.317 179.192 176.870 0.009 0.000 1.100 33 L CA 2.264 57.109 54.840 0.008 0.000 0.765 33 L CB -0.805 41.258 42.059 0.006 0.000 0.904 33 L HN 0.412 nan 8.230 nan 0.000 0.437 34 K N -0.044 120.361 120.400 0.008 0.000 2.001 34 K HA -0.121 4.199 4.320 0.000 0.000 0.208 34 K C 1.958 178.564 176.600 0.009 0.000 1.048 34 K CA 2.063 58.354 56.287 0.008 0.000 0.932 34 K CB -0.465 32.039 32.500 0.006 0.000 0.715 34 K HN 0.346 nan 8.250 nan 0.000 0.437 35 I N 1.034 121.609 120.570 0.010 0.000 2.423 35 I HA -0.205 3.965 4.170 0.000 0.000 0.254 35 I C 2.177 178.302 176.117 0.013 0.000 1.151 35 I CA 0.670 61.976 61.300 0.011 0.000 1.421 35 I CB -0.157 37.850 38.000 0.011 0.000 1.079 35 I HN 0.254 nan 8.210 nan 0.000 0.431 36 L N -0.440 120.792 121.223 0.014 0.000 2.127 36 L HA -0.078 4.262 4.340 0.000 0.000 0.203 36 L C 2.426 179.306 176.870 0.017 0.000 1.080 36 L CA 1.786 56.637 54.840 0.017 0.000 0.768 36 L CB -0.577 41.493 42.059 0.018 0.000 0.924 36 L HN 0.071 nan 8.230 nan 0.000 0.444 37 T N -0.313 114.249 114.554 0.014 0.000 2.746 37 T HA -0.158 4.192 4.350 0.000 0.000 0.267 37 T C 1.393 176.100 174.700 0.012 0.000 1.039 37 T CA 1.585 63.693 62.100 0.013 0.000 1.142 37 T CB -0.342 68.532 68.868 0.010 0.000 0.866 37 T HN 0.368 nan 8.240 nan 0.000 0.444 38 D N 0.678 121.085 120.400 0.011 0.000 2.178 38 D HA -0.084 4.556 4.640 0.000 0.000 0.201 38 D C 2.175 178.481 176.300 0.010 0.000 0.980 38 D CA 0.976 54.982 54.000 0.009 0.000 0.842 38 D CB -0.225 40.580 40.800 0.008 0.000 0.948 38 D HN 0.428 nan 8.370 nan 0.000 0.472 39 E N 0.749 120.957 120.200 0.013 0.000 2.216 39 E HA -0.091 4.259 4.350 0.000 0.000 0.192 39 E C 1.967 178.578 176.600 0.020 0.000 0.988 39 E CA 0.593 57.002 56.400 0.015 0.000 0.834 39 E CB 0.024 29.734 29.700 0.017 0.000 0.772 39 E HN 0.179 nan 8.360 nan 0.000 0.479 40 R N -0.338 120.175 120.500 0.022 0.000 2.066 40 R HA -0.098 4.242 4.340 0.000 0.000 0.232 40 R C 1.867 178.178 176.300 0.018 0.000 1.131 40 R CA 2.001 58.116 56.100 0.026 0.000 0.955 40 R CB -0.680 29.635 30.300 0.025 0.000 0.851 40 R HN 0.145 nan 8.270 nan 0.000 0.432 41 T N 0.891 115.453 114.554 0.013 0.000 2.622 41 T HA -0.185 4.166 4.350 0.000 0.000 0.266 41 T C 1.797 176.501 174.700 0.006 0.000 1.047 41 T CA 1.597 63.702 62.100 0.008 0.000 1.159 41 T CB -0.320 68.552 68.868 0.007 0.000 0.863 41 T HN 0.317 nan 8.240 nan 0.000 0.422 42 R N 0.737 121.241 120.500 0.007 0.000 2.112 42 R HA -0.136 4.204 4.340 0.000 0.000 0.242 42 R C 2.637 178.939 176.300 0.003 0.000 1.137 42 R CA 1.702 57.804 56.100 0.004 0.000 0.944 42 R CB -0.207 30.096 30.300 0.005 0.000 0.857 42 R HN 0.364 nan 8.270 nan 0.000 0.435 43 R N 0.167 120.672 120.500 0.008 0.000 2.170 43 R HA -0.158 4.182 4.340 0.000 0.000 0.242 43 R C 2.224 178.522 176.300 -0.005 0.000 1.145 43 R CA 1.520 57.623 56.100 0.005 0.000 0.984 43 R CB -0.073 30.239 30.300 0.020 0.000 0.869 43 R HN 0.315 nan 8.270 nan 0.000 0.455 44 K N 0.028 120.426 120.400 -0.003 0.000 2.029 44 K HA -0.008 4.313 4.320 0.000 0.000 0.205 44 K C 2.097 178.691 176.600 -0.010 0.000 1.042 44 K CA 0.882 57.164 56.287 -0.008 0.000 0.949 44 K CB -0.277 32.221 32.500 -0.003 0.000 0.740 44 K HN -0.078 nan 8.250 nan 0.000 0.442 45 V N 2.570 122.480 119.914 -0.006 0.000 2.363 45 V HA -0.278 3.842 4.120 0.000 0.000 0.254 45 V C 0.725 176.814 176.094 -0.009 0.000 1.074 45 V CA 1.935 64.231 62.300 -0.006 0.000 1.069 45 V CB -0.662 31.159 31.823 -0.003 0.000 0.659 45 V HN 0.368 nan 8.190 nan 0.000 0.455 46 N N 0.023 118.717 118.700 -0.010 0.000 2.320 46 N HA 0.166 4.906 4.740 0.000 0.000 0.237 46 N C 0.040 175.539 175.510 -0.019 0.000 1.129 46 N CA -0.063 52.980 53.050 -0.012 0.000 0.854 46 N CB -0.308 38.173 38.487 -0.009 0.000 1.083 46 N HN 0.354 nan 8.380 nan 0.000 0.504 47 N N 0.969 119.655 118.700 -0.022 0.000 2.666 47 N HA -0.199 4.541 4.740 0.000 0.000 0.274 47 N C -1.080 174.404 175.510 -0.045 0.000 1.043 47 N CA 0.761 53.791 53.050 -0.033 0.000 0.782 47 N CB -0.564 37.905 38.487 -0.030 0.000 0.912 47 N HN 0.395 nan 8.380 nan 0.000 0.556 48 L N 0.647 121.841 121.223 -0.048 0.000 2.322 48 L HA 0.480 4.821 4.340 0.000 0.000 0.269 48 L C 1.205 178.007 176.870 -0.112 0.000 1.012 48 L CA -0.855 53.946 54.840 -0.066 0.000 0.815 48 L CB 1.601 43.639 42.059 -0.035 0.000 1.295 48 L HN 0.083 nan 8.230 nan 0.000 0.438 49 R N -0.091 120.288 120.500 -0.201 0.000 2.738 49 R HA 0.190 4.530 4.340 0.000 0.000 0.275 49 R C -0.362 175.745 176.300 -0.322 0.000 1.121 49 R CA -0.518 55.338 56.100 -0.407 0.000 1.207 49 R CB 0.140 29.981 30.300 -0.765 0.000 1.141 49 R HN 0.588 nan 8.270 nan 0.000 0.571 50 H N -1.831 117.181 119.070 -0.096 0.000 2.592 50 H HA -0.174 4.383 4.556 0.001 0.000 0.323 50 H C -0.831 174.503 175.328 0.009 0.000 1.117 50 H CA 0.584 56.606 56.048 -0.044 0.000 1.120 50 H CB -1.698 28.053 29.762 -0.018 0.000 1.561 50 H HN 0.630 nan 8.280 nan 0.000 0.409 51 A N 1.456 124.313 122.820 0.062 0.000 3.095 51 A HA 0.513 4.833 4.320 0.000 0.000 0.301 51 A C 0.814 178.428 177.584 0.050 0.000 1.432 51 A CA 0.350 52.415 52.037 0.046 0.000 1.140 51 A CB 0.230 19.234 19.000 0.007 0.000 1.174 51 A HN 0.535 nan 8.150 nan 0.000 0.546 52 T N -3.099 111.500 114.554 0.074 0.000 2.868 52 T HA 0.364 4.715 4.350 0.000 0.000 0.306 52 T C 0.390 175.127 174.700 0.061 0.000 1.224 52 T CA -0.719 61.418 62.100 0.062 0.000 1.012 52 T CB 1.164 70.075 68.868 0.071 0.000 1.221 52 T HN 0.047 nan 8.240 nan 0.000 0.499 53 N N 0.904 119.631 118.700 0.044 0.000 2.142 53 N HA -0.029 4.712 4.740 0.000 0.000 0.186 53 N C 2.056 177.589 175.510 0.039 0.000 1.023 53 N CA 1.364 54.435 53.050 0.036 0.000 0.852 53 N CB -0.608 37.893 38.487 0.024 0.000 0.998 53 N HN 0.620 nan 8.380 nan 0.000 0.424 54 S N 0.856 116.580 115.700 0.041 0.000 2.353 54 S HA -0.145 4.325 4.470 0.000 0.000 0.222 54 S C 1.789 176.420 174.600 0.051 0.000 1.035 54 S CA 1.188 59.410 58.200 0.037 0.000 1.025 54 S CB -0.263 62.962 63.200 0.042 0.000 0.902 54 S HN 0.415 nan 8.310 nan 0.000 0.440 55 E N 0.592 120.846 120.200 0.091 0.000 2.150 55 E HA -0.021 4.330 4.350 0.000 0.000 0.193 55 E C 2.039 178.690 176.600 0.085 0.000 0.985 55 E CA 0.549 57.027 56.400 0.130 0.000 0.814 55 E CB -0.145 29.705 29.700 0.249 0.000 0.752 55 E HN 0.370 nan 8.360 nan 0.000 0.466 56 L N 0.391 121.661 121.223 0.077 0.000 2.046 56 L HA -0.213 4.127 4.340 0.000 0.000 0.208 56 L C 2.279 179.171 176.870 0.038 0.000 1.077 56 L CA 0.996 55.870 54.840 0.056 0.000 0.747 56 L CB -0.263 41.826 42.059 0.050 0.000 0.896 56 L HN 0.241 nan 8.230 nan 0.000 0.432 57 L N -1.464 119.780 121.223 0.035 0.000 2.056 57 L HA -0.252 4.089 4.340 0.000 0.000 0.207 57 L C 2.707 179.604 176.870 0.046 0.000 1.078 57 L CA 1.036 55.898 54.840 0.036 0.000 0.749 57 L CB -0.654 41.413 42.059 0.014 0.000 0.901 57 L HN 0.393 nan 8.230 nan 0.000 0.433 58 C N 0.012 119.318 119.300 0.009 0.000 2.429 58 C HA -0.128 4.333 4.460 0.000 0.000 0.277 58 C C 2.652 177.617 174.990 -0.041 0.000 1.262 58 C CA 0.616 59.625 59.018 -0.014 0.000 1.733 58 C CB -0.683 27.006 27.740 -0.085 0.000 2.010 58 C HN 0.514 nan 8.230 nan 0.000 0.483 59 E N 1.083 121.233 120.200 -0.084 0.000 2.017 59 E HA -0.179 4.172 4.350 0.000 0.000 0.193 59 E C 2.425 179.013 176.600 -0.021 0.000 0.997 59 E CA 1.423 57.756 56.400 -0.111 0.000 0.804 59 E CB -0.362 29.296 29.700 -0.070 0.000 0.757 59 E HN 0.627 nan 8.360 nan 0.000 0.448 60 A N 1.090 123.931 122.820 0.035 0.000 1.917 60 A HA -0.229 4.091 4.320 0.000 0.000 0.219 60 A C 2.023 179.679 177.584 0.120 0.000 1.182 60 A CA 1.471 53.564 52.037 0.094 0.000 0.633 60 A CB -0.793 18.262 19.000 0.090 0.000 0.819 60 A HN 0.352 nan 8.150 nan 0.000 0.448 61 F N 0.361 120.305 119.950 -0.011 0.000 2.075 61 F HA -0.093 4.434 4.527 0.000 0.000 0.297 61 F C 1.860 177.663 175.800 0.004 0.000 1.113 61 F CA 1.728 59.718 58.000 -0.016 0.000 1.218 61 F CB -0.409 38.557 39.000 -0.057 0.000 0.984 61 F HN 0.124 nan 8.300 nan 0.000 0.472 62 L N -0.289 120.830 121.223 -0.173 0.000 2.275 62 L HA -0.208 4.132 4.340 0.000 0.000 0.215 62 L C 2.428 179.163 176.870 -0.226 0.000 1.119 62 L CA 1.410 56.091 54.840 -0.266 0.000 0.790 62 L CB -0.843 41.127 42.059 -0.149 0.000 0.919 62 L HN 0.345 nan 8.230 nan 0.000 0.443 63 H N -0.182 118.737 119.070 -0.252 0.000 2.372 63 H HA -0.022 4.534 4.556 0.000 0.000 0.301 63 H C 2.095 177.289 175.328 -0.223 0.000 1.065 63 H CA 1.353 57.252 56.048 -0.249 0.000 1.364 63 H CB 0.105 29.756 29.762 -0.185 0.000 1.406 63 H HN 0.185 nan 8.280 nan 0.000 0.521 64 A N 0.146 122.734 122.820 -0.386 0.000 1.873 64 A HA -0.099 4.221 4.320 0.000 0.000 0.215 64 A C 2.348 179.737 177.584 -0.324 0.000 1.186 64 A CA 1.419 53.223 52.037 -0.389 0.000 0.616 64 A CB -1.242 17.648 19.000 -0.183 0.000 0.823 64 A HN 0.510 nan 8.150 nan 0.000 0.442 65 F N 1.281 120.885 119.950 -0.576 0.000 2.113 65 F HA -0.123 4.404 4.527 0.000 0.000 0.297 65 F C 2.779 178.388 175.800 -0.318 0.000 1.103 65 F CA 2.379 60.075 58.000 -0.507 0.000 1.248 65 F CB -0.364 38.142 39.000 -0.823 0.000 0.999 65 F HN 0.338 nan 8.300 nan 0.000 0.475 66 T N -3.357 111.041 114.554 -0.260 0.000 3.039 66 T HA 0.330 4.681 4.350 0.000 0.000 0.250 66 T C 1.742 176.316 174.700 -0.210 0.000 1.052 66 T CA 0.832 62.803 62.100 -0.215 0.000 1.125 66 T CB 0.077 68.911 68.868 -0.057 0.000 0.908 66 T HN 0.624 nan 8.240 nan 0.000 0.473 67 G N 1.694 110.302 108.800 -0.320 0.000 2.179 67 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 67 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 67 G C -0.004 174.619 174.900 -0.461 0.000 0.990 67 G CA 0.050 44.968 45.100 -0.303 0.000 0.646 67 G HN 1.033 nan 8.290 nan 0.000 0.517 68 Q N 0.635 119.901 119.800 -0.890 0.000 2.395 68 Q HA 0.486 4.826 4.340 0.000 0.000 0.271 68 Q C -2.603 173.029 176.000 -0.613 0.000 1.026 68 Q CA -1.409 53.476 55.803 -1.529 0.000 0.900 68 Q CB 0.419 28.300 28.738 -1.429 0.000 1.266 68 Q HN 0.267 nan 8.270 nan 0.000 0.430 69 P HA 0.068 nan 4.420 nan 0.000 0.271 69 P C -0.615 176.525 177.300 -0.266 0.000 1.216 69 P CA -0.144 62.787 63.100 -0.282 0.000 0.776 69 P CB 0.505 32.104 31.700 -0.169 0.000 0.881 70 L N 4.439 125.461 121.223 -0.335 0.000 2.464 70 L HA 0.309 4.649 4.340 0.000 0.000 0.264 70 L C -1.668 175.129 176.870 -0.121 0.000 1.199 70 L CA -1.621 53.062 54.840 -0.262 0.000 0.818 70 L CB -0.092 41.763 42.059 -0.341 0.000 1.102 70 L HN 0.304 nan 8.230 nan 0.000 0.473 71 P HA 0.174 nan 4.420 nan 0.000 0.292 71 P C -1.594 175.710 177.300 0.007 0.000 1.287 71 P CA -0.645 62.463 63.100 0.014 0.000 0.800 71 P CB 1.062 32.823 31.700 0.100 0.000 0.945 72 D N 1.419 121.819 120.400 -0.000 0.000 2.411 72 D HA 0.063 4.703 4.640 0.000 0.000 0.251 72 D C 0.587 176.894 176.300 0.011 0.000 1.201 72 D CA -0.307 53.691 54.000 -0.003 0.000 0.996 72 D CB 0.086 40.880 40.800 -0.010 0.000 1.101 72 D HN 0.103 nan 8.370 nan 0.000 0.504 73 D N -0.400 120.003 120.400 0.004 0.000 2.182 73 D HA -0.145 4.496 4.640 0.000 0.000 0.201 73 D C 1.920 178.221 176.300 0.001 0.000 0.986 73 D CA 1.946 55.948 54.000 0.004 0.000 0.847 73 D CB -0.530 40.270 40.800 -0.001 0.000 0.942 73 D HN 0.538 nan 8.370 nan 0.000 0.467 74 A N 0.990 123.811 122.820 0.001 0.000 1.873 74 A HA -0.178 4.142 4.320 0.000 0.000 0.215 74 A C 1.899 179.485 177.584 0.004 0.000 1.186 74 A CA 1.539 53.575 52.037 -0.001 0.000 0.616 74 A CB -0.361 18.639 19.000 -0.000 0.000 0.823 74 A HN 0.048 nan 8.150 nan 0.000 0.442 75 D N 0.062 120.470 120.400 0.012 0.000 2.144 75 D HA -0.095 4.545 4.640 0.000 0.000 0.199 75 D C 1.692 178.015 176.300 0.037 0.000 0.984 75 D CA 0.933 54.949 54.000 0.026 0.000 0.834 75 D CB -0.239 40.581 40.800 0.033 0.000 0.955 75 D HN 0.417 nan 8.370 nan 0.000 0.465 76 L N 0.294 121.539 121.223 0.035 0.000 2.633 76 L HA -0.041 4.299 4.340 0.000 0.000 0.235 76 L C 2.156 178.990 176.870 -0.061 0.000 1.163 76 L CA 0.454 55.306 54.840 0.021 0.000 0.859 76 L CB -0.008 42.071 42.059 0.033 0.000 0.973 76 L HN -0.113 nan 8.230 nan 0.000 0.451 77 R N -0.780 119.694 120.500 -0.042 0.000 2.335 77 R HA 0.120 4.460 4.340 0.000 0.000 0.210 77 R C 0.343 176.611 176.300 -0.053 0.000 0.892 77 R CA -0.129 55.936 56.100 -0.059 0.000 1.048 77 R CB 0.549 30.828 30.300 -0.037 0.000 1.067 77 R HN 0.213 nan 8.270 nan 0.000 0.524 78 K N 1.532 121.914 120.400 -0.029 0.000 2.258 78 K HA 0.050 4.370 4.320 0.000 0.000 0.264 78 K C 0.095 176.687 176.600 -0.014 0.000 1.007 78 K CA -0.033 56.250 56.287 -0.007 0.000 0.941 78 K CB 0.637 33.148 32.500 0.019 0.000 0.966 78 K HN -0.063 nan 8.250 nan 0.000 0.480 79 E N 1.553 121.757 120.200 0.006 0.000 2.342 79 E HA 0.005 4.355 4.350 0.000 0.000 0.257 79 E C 0.890 177.533 176.600 0.071 0.000 1.150 79 E CA -0.142 56.267 56.400 0.015 0.000 0.926 79 E CB 0.601 30.313 29.700 0.020 0.000 1.074 79 E HN 0.503 nan 8.360 nan 0.000 0.449 80 R N 0.603 121.158 120.500 0.092 0.000 2.241 80 R HA -0.085 4.256 4.340 0.000 0.000 0.224 80 R C 1.476 177.915 176.300 0.231 0.000 1.101 80 R CA 1.257 57.466 56.100 0.182 0.000 0.995 80 R CB -0.028 30.376 30.300 0.175 0.000 0.870 80 R HN 0.268 nan 8.270 nan 0.000 0.463 81 S N -0.266 115.522 115.700 0.147 0.000 2.507 81 S HA -0.089 4.381 4.470 0.000 0.000 0.235 81 S C 0.135 174.834 174.600 0.164 0.000 0.988 81 S CA 1.217 59.496 58.200 0.131 0.000 0.944 81 S CB 0.065 63.310 63.200 0.075 0.000 0.762 81 S HN 0.439 nan 8.310 nan 0.000 0.526 82 D N 0.151 120.649 120.400 0.164 0.000 3.407 82 D HA 0.062 4.702 4.640 0.000 0.000 0.291 82 D C 0.750 177.106 176.300 0.094 0.000 1.309 82 D CA -0.142 53.939 54.000 0.135 0.000 0.747 82 D CB 0.142 40.990 40.800 0.080 0.000 1.343 82 D HN 0.317 nan 8.370 nan 0.000 0.631 83 E N 0.399 120.669 120.200 0.118 0.000 2.216 83 E HA 0.004 4.354 4.350 0.000 0.000 0.192 83 E C 0.498 177.036 176.600 -0.103 0.000 0.988 83 E CA 0.099 56.534 56.400 0.059 0.000 0.834 83 E CB 0.180 29.976 29.700 0.160 0.000 0.772 83 E HN 0.358 nan 8.360 nan 0.000 0.479 84 I N 4.009 124.357 120.570 -0.370 0.000 2.978 84 I HA -0.030 4.140 4.170 0.000 0.000 0.293 84 I C -1.972 174.011 176.117 -0.224 0.000 1.218 84 I CA -1.267 59.670 61.300 -0.605 0.000 1.393 84 I CB -0.321 37.336 38.000 -0.573 0.000 1.394 84 I HN 0.001 nan 8.210 nan 0.000 0.541 85 P HA -0.091 nan 4.420 nan 0.000 0.266 85 P C 0.694 177.975 177.300 -0.032 0.000 1.186 85 P CA 0.155 63.231 63.100 -0.040 0.000 0.767 85 P CB 0.564 32.248 31.700 -0.026 0.000 0.820 86 E N 2.364 122.559 120.200 -0.009 0.000 2.038 86 E HA -0.217 4.134 4.350 0.000 0.000 0.195 86 E C 2.099 178.712 176.600 0.021 0.000 1.000 86 E CA 2.097 58.499 56.400 0.004 0.000 0.803 86 E CB -1.028 28.675 29.700 0.006 0.000 0.750 86 E HN 0.495 nan 8.360 nan 0.000 0.448 87 A N 1.292 124.123 122.820 0.018 0.000 1.927 87 A HA -0.225 4.095 4.320 0.000 0.000 0.220 87 A C 2.409 180.054 177.584 0.102 0.000 1.185 87 A CA 2.694 54.754 52.037 0.038 0.000 0.639 87 A CB -0.720 18.287 19.000 0.011 0.000 0.820 87 A HN 0.296 nan 8.150 nan 0.000 0.451 88 A N -0.662 122.221 122.820 0.104 0.000 1.898 88 A HA -0.136 4.184 4.320 0.000 0.000 0.216 88 A C 2.115 179.872 177.584 0.289 0.000 1.181 88 A CA 1.791 54.015 52.037 0.312 0.000 0.620 88 A CB -0.402 18.672 19.000 0.123 0.000 0.819 88 A HN 0.544 nan 8.150 nan 0.000 0.442 89 K N -0.742 119.716 120.400 0.097 0.000 2.097 89 K HA -0.171 4.149 4.320 0.000 0.000 0.206 89 K C 2.101 178.721 176.600 0.033 0.000 1.049 89 K CA 1.523 57.834 56.287 0.039 0.000 0.933 89 K CB -0.044 32.464 32.500 0.013 0.000 0.717 89 K HN 0.541 nan 8.250 nan 0.000 0.442 90 E N 1.301 121.531 120.200 0.050 0.000 2.015 90 E HA -0.115 4.235 4.350 0.000 0.000 0.191 90 E C 1.725 178.339 176.600 0.024 0.000 0.991 90 E CA 1.208 57.628 56.400 0.033 0.000 0.802 90 E CB -0.109 29.613 29.700 0.037 0.000 0.759 90 E HN 0.185 nan 8.360 nan 0.000 0.447 91 I N 0.219 120.832 120.570 0.073 0.000 2.208 91 I HA -0.316 3.854 4.170 0.000 0.000 0.245 91 I C 2.552 178.603 176.117 -0.111 0.000 1.097 91 I CA 1.153 62.479 61.300 0.044 0.000 1.363 91 I CB -0.347 37.784 38.000 0.219 0.000 1.051 91 I HN 0.271 nan 8.210 nan 0.000 0.413 92 M N 0.005 119.512 119.600 -0.155 0.000 2.065 92 M HA -0.246 4.234 4.480 0.000 0.000 0.259 92 M C 2.565 178.748 176.300 -0.195 0.000 1.069 92 M CA 1.988 57.099 55.300 -0.315 0.000 1.110 92 M CB -0.464 31.991 32.600 -0.241 0.000 1.328 92 M HN 0.161 nan 8.290 nan 0.000 0.405 93 R N 0.273 120.715 120.500 -0.098 0.000 2.082 93 R HA -0.159 4.181 4.340 0.000 0.000 0.234 93 R C 1.777 178.037 176.300 -0.068 0.000 1.136 93 R CA 1.663 57.725 56.100 -0.062 0.000 0.935 93 R CB -0.685 29.599 30.300 -0.027 0.000 0.842 93 R HN 0.507 nan 8.270 nan 0.000 0.430 94 E N 0.199 120.364 120.200 -0.060 0.000 2.501 94 E HA -0.154 4.196 4.350 0.000 0.000 0.203 94 E C 1.129 177.683 176.600 -0.077 0.000 1.072 94 E CA 0.725 57.093 56.400 -0.053 0.000 0.885 94 E CB 0.012 29.691 29.700 -0.035 0.000 0.813 94 E HN 0.372 nan 8.360 nan 0.000 0.556 95 M N -0.854 118.675 119.600 -0.119 0.000 2.496 95 M HA 0.195 4.675 4.480 0.000 0.000 0.330 95 M C 0.732 176.952 176.300 -0.132 0.000 1.133 95 M CA 0.097 55.311 55.300 -0.144 0.000 0.964 95 M CB 1.340 33.802 32.600 -0.231 0.000 1.401 95 M HN 0.219 nan 8.290 nan 0.000 0.520 96 G N 2.002 110.745 108.800 -0.096 0.000 2.148 96 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 96 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 96 G C -0.070 174.788 174.900 -0.070 0.000 0.981 96 G CA -0.064 44.995 45.100 -0.068 0.000 0.670 96 G HN 0.505 nan 8.290 nan 0.000 0.528 97 I N 0.493 120.994 120.570 -0.114 0.000 2.378 97 I HA 0.253 4.423 4.170 0.000 0.000 0.291 97 I C 0.363 176.451 176.117 -0.049 0.000 0.992 97 I CA -0.681 60.553 61.300 -0.111 0.000 1.154 97 I CB 1.747 39.566 38.000 -0.302 0.000 1.315 97 I HN 0.163 nan 8.210 nan 0.000 0.448 98 N N 8.422 127.147 118.700 0.042 0.000 2.439 98 N HA 0.192 4.933 4.740 0.000 0.000 0.243 98 N C -1.581 174.006 175.510 0.129 0.000 1.088 98 N CA -1.635 51.458 53.050 0.070 0.000 0.940 98 N CB 1.112 39.649 38.487 0.083 0.000 1.180 98 N HN 0.362 nan 8.380 nan 0.000 0.505 99 P HA -0.211 nan 4.420 nan 0.000 0.216 99 P C 0.320 177.738 177.300 0.197 0.000 1.153 99 P CA 1.463 64.642 63.100 0.133 0.000 0.858 99 P CB 0.233 31.966 31.700 0.055 0.000 0.789 100 E N -1.333 118.947 120.200 0.134 0.000 2.478 100 E HA -0.045 4.306 4.350 0.000 0.000 0.198 100 E C 1.624 178.294 176.600 0.117 0.000 1.046 100 E CA 0.869 57.341 56.400 0.120 0.000 0.870 100 E CB -0.797 28.948 29.700 0.076 0.000 0.818 100 E HN 0.256 nan 8.360 nan 0.000 0.527 101 T N -0.349 114.293 114.554 0.148 0.000 2.978 101 T HA -0.011 4.339 4.350 0.000 0.000 0.248 101 T C 0.048 174.846 174.700 0.164 0.000 1.018 101 T CA -0.433 61.740 62.100 0.122 0.000 1.026 101 T CB 0.054 68.987 68.868 0.107 0.000 1.032 101 T HN 0.277 nan 8.240 nan 0.000 0.485 102 W N 3.631 124.974 121.300 0.072 0.000 2.295 102 W HA 0.110 4.771 4.660 0.001 0.000 0.335 102 W C -0.679 175.912 176.519 0.121 0.000 1.351 102 W CA 0.093 57.508 57.345 0.115 0.000 1.273 102 W CB 0.449 30.012 29.460 0.172 0.000 1.214 102 W HN 0.115 nan 8.180 nan 0.000 0.563 103 E N 6.364 126.132 120.200 -0.719 0.000 2.200 103 E HA 0.139 4.489 4.350 0.000 0.000 0.283 103 E C -0.716 175.570 176.600 -0.523 0.000 1.015 103 E CA -0.247 55.807 56.400 -0.576 0.000 0.819 103 E CB 1.263 30.682 29.700 -0.467 0.000 1.081 103 E HN 0.433 nan 8.360 nan 0.000 0.397 104 Y N 0.000 120.251 120.300 -0.082 0.000 2.660 104 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 104 Y CA 0.000 58.188 58.100 0.147 0.000 1.940 104 Y CB 0.000 38.792 38.460 0.553 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758