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 1mjp_1_B 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 0.000 177.623 177.584 0.064 0.000 1.274 1 A CA 0.000 52.076 52.037 0.065 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 E N -2.441 117.815 120.200 0.093 0.000 1.143 2 E HA -0.061 4.289 4.350 0.000 0.000 0.207 2 E C -0.471 176.212 176.600 0.139 0.000 1.025 2 E CA -0.025 56.422 56.400 0.078 0.000 0.914 2 E CB -0.597 29.137 29.700 0.057 0.000 4.858 2 E HN 0.911 nan 8.360 nan 0.000 0.607 3 W N 3.890 125.169 121.300 -0.036 0.000 2.218 3 W HA 0.458 5.118 4.660 0.000 0.000 0.326 3 W C 1.649 178.143 176.519 -0.042 0.000 1.276 3 W CA 0.842 58.165 57.345 -0.036 0.000 1.210 3 W CB 1.771 31.224 29.460 -0.012 0.000 1.143 3 W HN 0.133 nan 8.180 nan 0.000 0.563 4 S N 3.391 118.855 115.700 -0.394 0.000 2.562 4 S HA 0.152 4.622 4.470 0.000 0.000 0.221 4 S C 1.582 175.727 174.600 -0.758 0.000 0.975 4 S CA 1.120 59.045 58.200 -0.458 0.000 0.918 4 S CB -0.347 62.646 63.200 -0.346 0.000 0.772 4 S HN 1.486 nan 8.310 nan 0.000 0.531 5 G N 0.993 108.881 108.800 -1.521 0.000 2.454 5 G HA2 -0.267 3.693 3.960 0.000 0.000 0.225 5 G HA3 -0.267 3.693 3.960 0.000 0.000 0.225 5 G C -0.115 173.819 174.900 -1.609 0.000 1.138 5 G CA 0.079 44.223 45.100 -1.593 0.000 0.667 5 G HN 0.634 nan 8.290 nan 0.000 0.512 6 E N 0.278 119.889 120.200 -0.981 0.000 2.467 6 E HA 0.370 4.720 4.350 0.000 0.000 0.264 6 E C -0.277 176.326 176.600 0.005 0.000 1.020 6 E CA 0.690 56.832 56.400 -0.429 0.000 0.945 6 E CB 0.694 30.341 29.700 -0.088 0.000 0.942 6 E HN 0.637 nan 8.360 nan 0.000 0.449 7 Y N 1.388 121.935 120.300 0.411 0.000 2.581 7 Y HA 0.544 5.094 4.550 -0.000 0.000 0.345 7 Y C -1.617 174.597 175.900 0.523 0.000 1.036 7 Y CA -1.067 57.395 58.100 0.605 0.000 1.042 7 Y CB 1.169 40.003 38.460 0.623 0.000 1.289 7 Y HN 0.379 nan 8.280 nan 0.000 0.471 8 I N 3.145 123.448 120.570 -0.444 0.000 2.498 8 I HA 0.322 4.492 4.170 0.000 0.000 0.290 8 I C -0.434 175.209 176.117 -0.789 0.000 1.032 8 I CA -0.972 60.100 61.300 -0.380 0.000 1.073 8 I CB 2.145 40.060 38.000 -0.142 0.000 1.251 8 I HN 0.606 nan 8.210 nan 0.000 0.426 9 S N 6.628 122.219 115.700 -0.181 0.000 2.481 9 S HA 0.282 4.752 4.470 0.000 0.000 0.276 9 S C -1.635 172.835 174.600 -0.217 0.000 1.247 9 S CA -1.186 57.018 58.200 0.007 0.000 1.053 9 S CB 0.586 64.040 63.200 0.423 0.000 0.925 9 S HN 0.418 nan 8.310 nan 0.000 0.491 10 P HA 0.153 nan 4.420 nan 0.000 0.258 10 P C -1.185 175.756 177.300 -0.600 0.000 1.403 10 P CA 0.168 62.930 63.100 -0.563 0.000 0.826 10 P CB -0.365 30.932 31.700 -0.671 0.000 1.414 11 Y N -0.812 119.483 120.300 -0.008 0.000 2.562 11 Y HA 0.668 5.218 4.550 0.000 0.000 0.345 11 Y C 0.107 176.000 175.900 -0.011 0.000 1.045 11 Y CA -1.765 56.321 58.100 -0.022 0.000 1.028 11 Y CB 0.973 39.394 38.460 -0.065 0.000 1.297 11 Y HN -0.139 nan 8.280 nan 0.000 0.463 12 A N 0.705 123.627 122.820 0.169 0.000 2.306 12 A HA 0.717 5.037 4.320 0.000 0.000 0.330 12 A C -0.836 176.804 177.584 0.092 0.000 1.146 12 A CA -0.942 51.145 52.037 0.083 0.000 0.827 12 A CB 0.516 19.552 19.000 0.060 0.000 1.178 12 A HN 0.778 nan 8.150 nan 0.000 0.490 13 E N 1.197 121.418 120.200 0.036 0.000 2.344 13 E HA 0.277 4.627 4.350 0.000 0.000 0.270 13 E C -0.072 176.576 176.600 0.081 0.000 1.021 13 E CA 0.028 56.452 56.400 0.041 0.000 0.887 13 E CB 0.303 29.995 29.700 -0.013 0.000 0.997 13 E HN 0.680 nan 8.360 nan 0.000 0.429 14 H N 1.841 120.920 119.070 0.015 0.000 2.964 14 H HA 0.163 4.719 4.556 -0.000 0.000 0.368 14 H C 1.566 176.898 175.328 0.006 0.000 1.212 14 H CA 1.722 57.779 56.048 0.016 0.000 1.421 14 H CB 0.399 30.171 29.762 0.016 0.000 1.385 14 H HN 0.589 nan 8.280 nan 0.000 0.614 15 G N 2.759 111.101 108.800 -0.764 0.000 2.396 15 G HA2 -0.326 3.634 3.960 0.000 0.000 0.242 15 G HA3 -0.326 3.634 3.960 0.000 0.000 0.242 15 G C 0.463 175.233 174.900 -0.217 0.000 1.069 15 G CA 0.720 45.508 45.100 -0.521 0.000 0.633 15 G HN 0.728 nan 8.290 nan 0.000 0.517 16 K N 0.234 120.558 120.400 -0.127 0.000 2.758 16 K HA 0.464 4.784 4.320 0.000 0.000 0.208 16 K C 1.275 177.856 176.600 -0.032 0.000 1.091 16 K CA -0.307 55.940 56.287 -0.066 0.000 1.059 16 K CB 0.818 33.288 32.500 -0.050 0.000 0.801 16 K HN 0.213 nan 8.250 nan 0.000 0.470 17 K N 0.908 121.296 120.400 -0.020 0.000 2.044 17 K HA -0.049 4.271 4.320 0.000 0.000 0.204 17 K C 1.908 178.511 176.600 0.006 0.000 1.049 17 K CA 1.172 57.470 56.287 0.017 0.000 0.945 17 K CB 0.061 32.599 32.500 0.063 0.000 0.724 17 K HN 0.119 nan 8.250 nan 0.000 0.440 18 S N 1.113 116.811 115.700 -0.003 0.000 2.727 18 S HA -0.101 4.369 4.470 0.000 0.000 0.226 18 S C 1.395 175.988 174.600 -0.012 0.000 0.963 18 S CA 0.758 58.955 58.200 -0.005 0.000 0.950 18 S CB -0.090 63.106 63.200 -0.007 0.000 0.779 18 S HN 0.321 nan 8.310 nan 0.000 0.532 19 E N -0.421 119.770 120.200 -0.015 0.000 2.441 19 E HA 0.101 4.451 4.350 0.000 0.000 0.212 19 E C 1.111 177.701 176.600 -0.016 0.000 0.840 19 E CA 0.104 56.493 56.400 -0.018 0.000 1.143 19 E CB 0.138 29.824 29.700 -0.024 0.000 1.153 19 E HN 0.680 nan 8.360 nan 0.000 0.539 20 Q N 0.147 119.940 119.800 -0.013 0.000 2.164 20 Q HA 0.296 4.636 4.340 0.000 0.000 0.226 20 Q C -0.455 175.540 176.000 -0.008 0.000 0.813 20 Q CA -0.162 55.634 55.803 -0.013 0.000 0.978 20 Q CB 2.589 31.318 28.738 -0.014 0.000 1.149 20 Q HN -0.079 nan 8.270 nan 0.000 0.489 21 V N 1.119 121.031 119.914 -0.003 0.000 2.680 21 V HA 0.491 4.611 4.120 0.000 0.000 0.309 21 V C -0.798 175.293 176.094 -0.006 0.000 1.052 21 V CA -0.770 61.530 62.300 0.001 0.000 0.908 21 V CB 2.286 34.120 31.823 0.018 0.000 1.001 21 V HN 0.054 nan 8.190 nan 0.000 0.431 22 K N 3.268 123.661 120.400 -0.013 0.000 2.435 22 K HA 0.623 4.943 4.320 0.000 0.000 0.251 22 K C -1.023 175.566 176.600 -0.018 0.000 0.954 22 K CA -0.776 55.501 56.287 -0.017 0.000 0.820 22 K CB 2.029 34.514 32.500 -0.025 0.000 1.292 22 K HN 0.569 nan 8.250 nan 0.000 0.436 23 K N 3.828 124.219 120.400 -0.015 0.000 2.123 23 K HA 0.503 4.823 4.320 0.000 0.000 0.259 23 K C -0.295 176.291 176.600 -0.023 0.000 0.960 23 K CA -0.860 55.418 56.287 -0.015 0.000 0.872 23 K CB 1.244 33.740 32.500 -0.007 0.000 1.079 23 K HN 0.676 nan 8.250 nan 0.000 0.440 24 I N -1.947 118.607 120.570 -0.027 0.000 2.994 24 I HA 0.367 4.537 4.170 0.000 0.000 0.306 24 I C -0.915 175.186 176.117 -0.027 0.000 1.195 24 I CA -0.729 60.551 61.300 -0.033 0.000 1.001 24 I CB 2.585 40.555 38.000 -0.050 0.000 1.244 24 I HN 0.303 nan 8.210 nan 0.000 0.437 25 T N 4.448 118.986 114.554 -0.026 0.000 2.891 25 T HA 0.350 4.700 4.350 0.000 0.000 0.315 25 T C -0.089 174.597 174.700 -0.024 0.000 1.054 25 T CA -0.364 61.723 62.100 -0.020 0.000 0.958 25 T CB 0.431 69.289 68.868 -0.016 0.000 1.008 25 T HN 0.546 nan 8.240 nan 0.000 0.521 26 V N 2.801 122.701 119.914 -0.023 0.000 2.407 26 V HA 0.600 4.720 4.120 0.000 0.000 0.278 26 V C 0.024 176.109 176.094 -0.015 0.000 1.037 26 V CA -0.547 61.739 62.300 -0.024 0.000 0.900 26 V CB 1.179 32.983 31.823 -0.030 0.000 0.983 26 V HN 0.734 nan 8.190 nan 0.000 0.459 27 S N 8.233 123.924 115.700 -0.014 0.000 2.513 27 S HA 0.664 5.134 4.470 0.000 0.000 0.276 27 S C -0.197 174.400 174.600 -0.005 0.000 1.254 27 S CA -0.373 57.822 58.200 -0.008 0.000 1.053 27 S CB 0.845 64.041 63.200 -0.008 0.000 0.958 27 S HN 1.041 nan 8.310 nan 0.000 0.491 28 I N 2.773 123.343 120.570 -0.001 0.000 2.722 28 I HA 0.480 4.650 4.170 0.000 0.000 0.295 28 I C -2.689 173.431 176.117 0.005 0.000 1.161 28 I CA -2.712 58.590 61.300 0.003 0.000 1.032 28 I CB 2.330 40.333 38.000 0.004 0.000 1.244 28 I HN 0.389 nan 8.210 nan 0.000 0.421 29 P HA 0.225 nan 4.420 nan 0.000 0.271 29 P C 0.878 178.182 177.300 0.008 0.000 1.226 29 P CA -0.270 62.834 63.100 0.007 0.000 0.765 29 P CB 0.995 32.700 31.700 0.008 0.000 0.835 30 L N 1.582 122.809 121.223 0.006 0.000 2.030 30 L HA -0.306 4.034 4.340 0.000 0.000 0.222 30 L C 2.436 179.310 176.870 0.008 0.000 1.082 30 L CA 1.860 56.704 54.840 0.007 0.000 0.785 30 L CB -0.917 41.145 42.059 0.006 0.000 0.895 30 L HN 0.405 nan 8.230 nan 0.000 0.439 31 K N -0.078 120.327 120.400 0.008 0.000 2.034 31 K HA -0.191 4.129 4.320 0.000 0.000 0.214 31 K C 2.101 178.707 176.600 0.011 0.000 1.051 31 K CA 1.685 57.977 56.287 0.009 0.000 0.931 31 K CB -0.741 31.764 32.500 0.009 0.000 0.715 31 K HN 0.179 nan 8.250 nan 0.000 0.446 32 V N 2.075 121.996 119.914 0.012 0.000 2.231 32 V HA -0.284 3.836 4.120 0.000 0.000 0.248 32 V C 2.485 178.588 176.094 0.015 0.000 1.054 32 V CA 1.769 64.078 62.300 0.015 0.000 1.015 32 V CB -0.622 31.210 31.823 0.016 0.000 0.638 32 V HN 0.235 nan 8.190 nan 0.000 0.444 33 L N 0.639 121.870 121.223 0.013 0.000 1.997 33 L HA -0.295 4.045 4.340 0.000 0.000 0.227 33 L C 2.473 179.351 176.870 0.013 0.000 1.087 33 L CA 2.846 57.693 54.840 0.012 0.000 0.797 33 L CB -1.271 40.793 42.059 0.010 0.000 0.902 33 L HN 0.513 nan 8.230 nan 0.000 0.441 34 K N -0.338 120.069 120.400 0.011 0.000 1.986 34 K HA -0.281 4.039 4.320 0.000 0.000 0.230 34 K C 2.102 178.709 176.600 0.012 0.000 1.048 34 K CA 3.046 59.339 56.287 0.011 0.000 1.008 34 K CB -0.654 31.851 32.500 0.009 0.000 0.737 34 K HN 0.465 nan 8.250 nan 0.000 0.447 35 I N 0.944 121.522 120.570 0.013 0.000 2.130 35 I HA -0.394 3.776 4.170 0.000 0.000 0.241 35 I C 2.676 178.803 176.117 0.017 0.000 1.023 35 I CA 1.901 63.209 61.300 0.014 0.000 1.293 35 I CB -0.702 37.307 38.000 0.015 0.000 1.001 35 I HN 0.447 nan 8.210 nan 0.000 0.407 36 L N 0.453 121.688 121.223 0.019 0.000 1.971 36 L HA -0.255 4.085 4.340 0.000 0.000 0.215 36 L C 2.570 179.454 176.870 0.023 0.000 1.072 36 L CA 2.515 57.369 54.840 0.023 0.000 0.758 36 L CB -0.844 41.230 42.059 0.025 0.000 0.889 36 L HN 0.187 nan 8.230 nan 0.000 0.433 37 T N -0.375 114.191 114.554 0.019 0.000 2.652 37 T HA -0.213 4.137 4.350 0.000 0.000 0.267 37 T C 1.428 176.138 174.700 0.017 0.000 1.039 37 T CA 1.576 63.687 62.100 0.018 0.000 1.153 37 T CB -0.485 68.391 68.868 0.014 0.000 0.863 37 T HN 0.458 nan 8.240 nan 0.000 0.428 38 D N 0.723 121.131 120.400 0.014 0.000 2.205 38 D HA -0.155 4.485 4.640 0.000 0.000 0.190 38 D C 2.090 178.398 176.300 0.014 0.000 1.002 38 D CA 1.682 55.689 54.000 0.012 0.000 0.848 38 D CB -0.588 40.218 40.800 0.011 0.000 0.975 38 D HN 0.468 nan 8.370 nan 0.000 0.449 39 E N 0.470 120.680 120.200 0.017 0.000 2.273 39 E HA -0.230 4.120 4.350 0.000 0.000 0.198 39 E C 1.929 178.543 176.600 0.024 0.000 1.002 39 E CA 1.222 57.633 56.400 0.019 0.000 0.828 39 E CB -0.051 29.662 29.700 0.021 0.000 0.747 39 E HN 0.272 nan 8.360 nan 0.000 0.491 40 R N -0.637 119.878 120.500 0.026 0.000 2.057 40 R HA -0.080 4.260 4.340 0.000 0.000 0.229 40 R C 2.043 178.356 176.300 0.022 0.000 1.136 40 R CA 1.956 58.074 56.100 0.030 0.000 0.952 40 R CB -0.782 29.536 30.300 0.029 0.000 0.848 40 R HN 0.133 nan 8.270 nan 0.000 0.430 41 T N 1.151 115.715 114.554 0.016 0.000 2.665 41 T HA -0.233 4.117 4.350 0.000 0.000 0.268 41 T C 1.771 176.477 174.700 0.009 0.000 1.035 41 T CA 1.836 63.943 62.100 0.011 0.000 1.151 41 T CB -0.369 68.505 68.868 0.009 0.000 0.862 41 T HN 0.359 nan 8.240 nan 0.000 0.438 42 R N 0.786 121.292 120.500 0.010 0.000 2.117 42 R HA -0.103 4.237 4.340 0.000 0.000 0.243 42 R C 2.535 178.840 176.300 0.008 0.000 1.143 42 R CA 1.343 57.448 56.100 0.008 0.000 0.968 42 R CB -0.103 30.203 30.300 0.009 0.000 0.863 42 R HN 0.356 nan 8.270 nan 0.000 0.444 43 R N 0.175 120.683 120.500 0.014 0.000 2.075 43 R HA -0.101 4.239 4.340 0.000 0.000 0.232 43 R C 2.379 178.679 176.300 0.000 0.000 1.126 43 R CA 1.483 57.591 56.100 0.013 0.000 0.963 43 R CB -0.177 30.141 30.300 0.030 0.000 0.858 43 R HN 0.206 nan 8.270 nan 0.000 0.435 44 K N 0.412 120.812 120.400 0.001 0.000 2.025 44 K HA -0.082 4.238 4.320 0.000 0.000 0.207 44 K C 2.095 178.689 176.600 -0.009 0.000 1.049 44 K CA 0.922 57.204 56.287 -0.008 0.000 0.933 44 K CB -0.074 32.423 32.500 -0.004 0.000 0.714 44 K HN -0.051 nan 8.250 nan 0.000 0.438 45 V N 1.971 121.882 119.914 -0.004 0.000 2.220 45 V HA -0.333 3.787 4.120 0.000 0.000 0.250 45 V C 1.324 177.414 176.094 -0.007 0.000 1.053 45 V CA 2.199 64.497 62.300 -0.004 0.000 1.019 45 V CB -0.602 31.221 31.823 -0.001 0.000 0.646 45 V HN 0.411 nan 8.190 nan 0.000 0.455 46 N N 0.826 119.522 118.700 -0.007 0.000 2.680 46 N HA -0.061 4.679 4.740 0.000 0.000 0.197 46 N C 0.537 176.038 175.510 -0.016 0.000 1.288 46 N CA 0.286 53.331 53.050 -0.009 0.000 0.924 46 N CB -0.695 37.788 38.487 -0.006 0.000 1.025 46 N HN 0.499 nan 8.380 nan 0.000 0.447 47 N N 0.383 119.072 118.700 -0.019 0.000 2.652 47 N HA -0.211 4.529 4.740 0.000 0.000 0.281 47 N C -1.249 174.235 175.510 -0.042 0.000 1.084 47 N CA 0.671 53.703 53.050 -0.029 0.000 0.775 47 N CB -0.864 37.607 38.487 -0.027 0.000 0.923 47 N HN 0.261 nan 8.380 nan 0.000 0.558 48 L N 0.979 122.173 121.223 -0.049 0.000 2.235 48 L HA 0.639 4.979 4.340 0.000 0.000 0.260 48 L C 0.910 177.707 176.870 -0.122 0.000 1.025 48 L CA -1.148 53.647 54.840 -0.075 0.000 0.836 48 L CB 0.922 42.953 42.059 -0.046 0.000 1.395 48 L HN 0.155 nan 8.230 nan 0.000 0.443 49 R N -1.268 119.092 120.500 -0.233 0.000 2.549 49 R HA 0.519 4.859 4.340 0.000 0.000 0.259 49 R C -0.701 175.387 176.300 -0.353 0.000 1.095 49 R CA -0.853 55.008 56.100 -0.398 0.000 1.148 49 R CB 0.055 29.938 30.300 -0.695 0.000 1.181 49 R HN 0.616 nan 8.270 nan 0.000 0.571 50 H N -1.963 117.070 119.070 -0.062 0.000 2.826 50 H HA -0.135 4.421 4.556 0.000 0.000 0.306 50 H C -0.790 174.557 175.328 0.033 0.000 1.235 50 H CA 0.319 56.366 56.048 -0.002 0.000 1.150 50 H CB -1.900 27.873 29.762 0.019 0.000 1.409 50 H HN 0.758 nan 8.280 nan 0.000 0.420 51 A N 1.070 123.935 122.820 0.074 0.000 3.249 51 A HA 0.522 4.842 4.320 0.000 0.000 0.297 51 A C 0.695 178.311 177.584 0.052 0.000 1.302 51 A CA 0.349 52.417 52.037 0.051 0.000 1.074 51 A CB 0.081 19.086 19.000 0.010 0.000 1.132 51 A HN 0.437 nan 8.150 nan 0.000 0.575 52 T N -2.820 111.782 114.554 0.080 0.000 2.952 52 T HA 0.336 4.686 4.350 0.000 0.000 0.305 52 T C 0.494 175.238 174.700 0.072 0.000 1.064 52 T CA -0.788 61.352 62.100 0.067 0.000 1.008 52 T CB 1.196 70.110 68.868 0.077 0.000 1.078 52 T HN 0.085 nan 8.240 nan 0.000 0.459 53 N N 1.918 120.649 118.700 0.052 0.000 2.021 53 N HA -0.158 4.582 4.740 0.000 0.000 0.198 53 N C 2.116 177.657 175.510 0.052 0.000 1.041 53 N CA 1.997 55.075 53.050 0.047 0.000 0.862 53 N CB -0.884 37.622 38.487 0.033 0.000 1.048 53 N HN 0.690 nan 8.380 nan 0.000 0.427 54 S N 1.100 116.828 115.700 0.047 0.000 2.414 54 S HA -0.245 4.225 4.470 0.000 0.000 0.238 54 S C 1.736 176.371 174.600 0.058 0.000 1.055 54 S CA 1.605 59.831 58.200 0.043 0.000 1.174 54 S CB -0.617 62.608 63.200 0.042 0.000 1.087 54 S HN 0.452 nan 8.310 nan 0.000 0.428 55 E N 0.697 120.955 120.200 0.097 0.000 2.114 55 E HA -0.196 4.154 4.350 0.000 0.000 0.199 55 E C 2.097 178.765 176.600 0.113 0.000 1.008 55 E CA 1.111 57.597 56.400 0.142 0.000 0.810 55 E CB -0.436 29.414 29.700 0.249 0.000 0.739 55 E HN 0.414 nan 8.360 nan 0.000 0.456 56 L N 0.468 121.756 121.223 0.109 0.000 1.924 56 L HA -0.288 4.052 4.340 0.000 0.000 0.222 56 L C 2.581 179.491 176.870 0.066 0.000 1.081 56 L CA 1.463 56.358 54.840 0.090 0.000 0.780 56 L CB -0.826 41.278 42.059 0.074 0.000 0.891 56 L HN 0.175 nan 8.230 nan 0.000 0.434 57 L N -1.204 120.054 121.223 0.058 0.000 2.011 57 L HA -0.389 3.951 4.340 0.000 0.000 0.225 57 L C 2.762 179.675 176.870 0.073 0.000 1.084 57 L CA 1.794 56.671 54.840 0.061 0.000 0.791 57 L CB -1.591 40.489 42.059 0.035 0.000 0.898 57 L HN 0.450 nan 8.230 nan 0.000 0.440 58 C N 0.202 119.523 119.300 0.035 0.000 2.375 58 C HA -0.235 4.225 4.460 0.000 0.000 0.274 58 C C 2.837 177.827 174.990 0.000 0.000 1.190 58 C CA 1.779 60.801 59.018 0.008 0.000 1.775 58 C CB -0.964 26.743 27.740 -0.056 0.000 2.067 58 C HN 0.593 nan 8.230 nan 0.000 0.463 59 E N 0.610 120.785 120.200 -0.042 0.000 2.028 59 E HA -0.145 4.205 4.350 0.000 0.000 0.191 59 E C 2.424 179.053 176.600 0.047 0.000 0.988 59 E CA 1.263 57.631 56.400 -0.053 0.000 0.799 59 E CB -0.462 29.231 29.700 -0.013 0.000 0.755 59 E HN 0.677 nan 8.360 nan 0.000 0.447 60 A N 1.911 124.785 122.820 0.090 0.000 1.869 60 A HA -0.257 4.063 4.320 0.000 0.000 0.218 60 A C 2.044 179.735 177.584 0.179 0.000 1.203 60 A CA 1.794 53.918 52.037 0.146 0.000 0.638 60 A CB -1.021 18.056 19.000 0.128 0.000 0.831 60 A HN 0.331 nan 8.150 nan 0.000 0.450 61 F N 0.452 120.418 119.950 0.027 0.000 1.993 61 F HA -0.228 4.299 4.527 0.000 0.000 0.297 61 F C 2.028 177.847 175.800 0.031 0.000 1.177 61 F CA 2.051 60.059 58.000 0.014 0.000 1.182 61 F CB -0.991 37.988 39.000 -0.036 0.000 0.958 61 F HN 0.169 nan 8.300 nan 0.000 0.496 62 L N -0.081 120.973 121.223 -0.282 0.000 2.085 62 L HA -0.379 3.961 4.340 0.000 0.000 0.218 62 L C 2.666 179.402 176.870 -0.223 0.000 1.080 62 L CA 2.102 56.722 54.840 -0.366 0.000 0.776 62 L CB -1.098 40.874 42.059 -0.145 0.000 0.891 62 L HN 0.548 nan 8.230 nan 0.000 0.437 63 H N -0.611 118.350 119.070 -0.181 0.000 2.326 63 H HA -0.097 4.459 4.556 0.000 0.000 0.301 63 H C 2.061 177.298 175.328 -0.152 0.000 1.081 63 H CA 1.603 57.546 56.048 -0.174 0.000 1.334 63 H CB -0.150 29.526 29.762 -0.142 0.000 1.385 63 H HN 0.263 nan 8.280 nan 0.000 0.504 64 A N 0.384 122.875 122.820 -0.549 0.000 1.865 64 A HA -0.154 4.166 4.320 0.000 0.000 0.217 64 A C 2.480 179.861 177.584 -0.339 0.000 1.191 64 A CA 1.667 53.404 52.037 -0.500 0.000 0.623 64 A CB -1.435 17.485 19.000 -0.133 0.000 0.826 64 A HN 0.572 nan 8.150 nan 0.000 0.444 65 F N 1.271 120.919 119.950 -0.503 0.000 2.039 65 F HA -0.151 4.376 4.527 0.000 0.000 0.294 65 F C 2.839 178.482 175.800 -0.262 0.000 1.130 65 F CA 2.646 60.395 58.000 -0.418 0.000 1.189 65 F CB -0.595 37.965 39.000 -0.733 0.000 0.983 65 F HN 0.306 nan 8.300 nan 0.000 0.471 66 T N -1.997 112.555 114.554 -0.003 0.000 3.035 66 T HA 0.156 4.506 4.350 0.000 0.000 0.268 66 T C 1.762 176.525 174.700 0.106 0.000 1.109 66 T CA 1.017 63.172 62.100 0.092 0.000 1.119 66 T CB -0.658 68.370 68.868 0.267 0.000 0.900 66 T HN 0.861 nan 8.240 nan 0.000 0.503 67 G N 1.087 109.798 108.800 -0.148 0.000 2.184 67 G HA2 -0.330 3.630 3.960 0.000 0.000 0.264 67 G HA3 -0.330 3.630 3.960 0.000 0.000 0.264 67 G C -0.010 174.638 174.900 -0.419 0.000 0.975 67 G CA 0.441 45.412 45.100 -0.215 0.000 0.642 67 G HN 1.061 nan 8.290 nan 0.000 0.536 68 Q N 1.512 120.990 119.800 -0.536 0.000 2.479 68 Q HA 0.323 4.663 4.340 0.000 0.000 0.267 68 Q C -2.032 173.634 176.000 -0.556 0.000 1.071 68 Q CA -0.477 54.621 55.803 -1.175 0.000 0.935 68 Q CB 0.718 29.291 28.738 -0.276 0.000 1.295 68 Q HN 0.320 nan 8.270 nan 0.000 0.476 69 P HA 0.119 nan 4.420 nan 0.000 0.274 69 P C -0.912 176.256 177.300 -0.219 0.000 1.231 69 P CA 0.070 62.949 63.100 -0.368 0.000 0.790 69 P CB 0.548 32.025 31.700 -0.372 0.000 0.951 70 L N 3.855 124.918 121.223 -0.267 0.000 2.275 70 L HA 0.380 4.720 4.340 0.000 0.000 0.288 70 L C -1.596 175.229 176.870 -0.074 0.000 1.046 70 L CA -2.201 52.528 54.840 -0.185 0.000 0.805 70 L CB 0.647 42.532 42.059 -0.289 0.000 1.193 70 L HN 0.273 nan 8.230 nan 0.000 0.426 71 P HA 0.030 nan 4.420 nan 0.000 0.267 71 P C -1.393 175.923 177.300 0.026 0.000 1.200 71 P CA -0.240 62.894 63.100 0.057 0.000 0.772 71 P CB 0.481 32.274 31.700 0.155 0.000 0.855 72 D N -0.358 120.053 120.400 0.020 0.000 2.228 72 D HA 0.145 4.785 4.640 0.000 0.000 0.247 72 D C 0.447 176.758 176.300 0.019 0.000 0.995 72 D CA -0.710 53.294 54.000 0.007 0.000 0.903 72 D CB 0.342 41.138 40.800 -0.006 0.000 1.205 72 D HN 0.119 nan 8.370 nan 0.000 0.459 73 D N 0.466 120.874 120.400 0.013 0.000 2.339 73 D HA -0.333 4.307 4.640 0.000 0.000 0.189 73 D C 1.941 178.247 176.300 0.009 0.000 1.022 73 D CA 3.394 57.400 54.000 0.011 0.000 0.884 73 D CB -0.187 40.615 40.800 0.003 0.000 0.916 73 D HN 0.563 nan 8.370 nan 0.000 0.453 74 A N 0.827 123.651 122.820 0.006 0.000 1.859 74 A HA -0.283 4.037 4.320 0.000 0.000 0.217 74 A C 1.873 179.463 177.584 0.011 0.000 1.198 74 A CA 2.309 54.348 52.037 0.005 0.000 0.629 74 A CB -0.803 18.199 19.000 0.003 0.000 0.830 74 A HN 0.219 nan 8.150 nan 0.000 0.446 75 D N 0.046 120.460 120.400 0.024 0.000 2.133 75 D HA -0.159 4.481 4.640 0.000 0.000 0.195 75 D C 1.899 178.225 176.300 0.043 0.000 0.997 75 D CA 1.367 55.391 54.000 0.041 0.000 0.840 75 D CB -0.407 40.432 40.800 0.065 0.000 0.947 75 D HN 0.479 nan 8.370 nan 0.000 0.452 76 L N 0.533 121.782 121.223 0.043 0.000 2.275 76 L HA -0.079 4.261 4.340 0.000 0.000 0.215 76 L C 0.805 177.645 176.870 -0.051 0.000 1.119 76 L CA 0.317 55.163 54.840 0.010 0.000 0.790 76 L CB -0.197 41.880 42.059 0.031 0.000 0.919 76 L HN -0.109 nan 8.230 nan 0.000 0.443 77 R N 1.514 121.997 120.500 -0.028 0.000 2.538 77 R HA -0.102 4.238 4.340 0.000 0.000 0.273 77 R C 1.296 177.559 176.300 -0.062 0.000 0.967 77 R CA 0.359 56.437 56.100 -0.038 0.000 1.101 77 R CB 0.112 30.399 30.300 -0.021 0.000 0.908 77 R HN 0.239 nan 8.270 nan 0.000 0.411 78 K N 2.845 123.203 120.400 -0.070 0.000 2.032 78 K HA -0.204 4.116 4.320 0.000 0.000 0.209 78 K C 1.567 178.130 176.600 -0.062 0.000 1.048 78 K CA 1.784 58.021 56.287 -0.084 0.000 0.927 78 K CB 0.140 32.596 32.500 -0.074 0.000 0.712 78 K HN 0.441 nan 8.250 nan 0.000 0.441 79 E N 0.750 120.926 120.200 -0.040 0.000 2.077 79 E HA -0.120 4.230 4.350 0.000 0.000 0.193 79 E C 0.912 177.500 176.600 -0.021 0.000 0.989 79 E CA 0.522 56.906 56.400 -0.026 0.000 0.800 79 E CB -0.183 29.507 29.700 -0.018 0.000 0.746 79 E HN 0.104 nan 8.360 nan 0.000 0.452 80 R N 1.981 122.469 120.500 -0.020 0.000 2.483 80 R HA 0.025 4.365 4.340 0.000 0.000 0.329 80 R C -0.121 176.175 176.300 -0.007 0.000 0.961 80 R CA 0.135 56.231 56.100 -0.008 0.000 1.041 80 R CB 0.080 30.378 30.300 -0.004 0.000 0.930 80 R HN 0.040 nan 8.270 nan 0.000 0.413 81 S N 2.396 118.102 115.700 0.011 0.000 2.563 81 S HA -0.128 4.342 4.470 0.000 0.000 0.269 81 S C -0.087 174.545 174.600 0.053 0.000 1.364 81 S CA -0.172 58.043 58.200 0.025 0.000 1.010 81 S CB 0.479 63.703 63.200 0.040 0.000 0.877 81 S HN 0.597 nan 8.310 nan 0.000 0.549 82 D N 2.346 122.789 120.400 0.072 0.000 2.348 82 D HA 0.291 4.931 4.640 0.000 0.000 0.259 82 D C -0.053 176.384 176.300 0.228 0.000 1.296 82 D CA 0.374 54.452 54.000 0.130 0.000 0.931 82 D CB -0.102 40.761 40.800 0.105 0.000 1.067 82 D HN 0.508 nan 8.370 nan 0.000 0.503 83 E N 1.391 121.738 120.200 0.245 0.000 2.343 83 E HA 0.401 4.751 4.350 0.000 0.000 0.257 83 E C -0.348 176.336 176.600 0.140 0.000 1.079 83 E CA -0.846 55.716 56.400 0.270 0.000 0.891 83 E CB 0.491 30.274 29.700 0.138 0.000 1.732 83 E HN 0.192 nan 8.360 nan 0.000 0.465 84 I N 2.945 123.441 120.570 -0.123 0.000 2.618 84 I HA 0.151 4.321 4.170 0.000 0.000 0.284 84 I C -2.045 174.009 176.117 -0.106 0.000 1.146 84 I CA -1.510 59.612 61.300 -0.295 0.000 1.425 84 I CB 0.070 37.758 38.000 -0.520 0.000 1.383 84 I HN 0.196 nan 8.210 nan 0.000 0.562 85 P HA -0.029 nan 4.420 nan 0.000 0.271 85 P C 0.622 177.904 177.300 -0.031 0.000 1.238 85 P CA -0.146 62.950 63.100 -0.007 0.000 0.794 85 P CB 0.602 32.308 31.700 0.010 0.000 0.959 86 E N 0.623 120.815 120.200 -0.014 0.000 2.021 86 E HA -0.286 4.064 4.350 0.000 0.000 0.200 86 E C 1.963 178.554 176.600 -0.014 0.000 1.015 86 E CA 1.812 58.204 56.400 -0.014 0.000 0.824 86 E CB -0.601 29.094 29.700 -0.008 0.000 0.762 86 E HN 0.456 nan 8.360 nan 0.000 0.454 87 A N 1.131 123.941 122.820 -0.016 0.000 1.892 87 A HA -0.229 4.091 4.320 0.000 0.000 0.218 87 A C 2.409 180.006 177.584 0.022 0.000 1.188 87 A CA 2.282 54.315 52.037 -0.008 0.000 0.631 87 A CB -1.016 17.965 19.000 -0.030 0.000 0.822 87 A HN 0.436 nan 8.150 nan 0.000 0.447 88 A N -0.414 122.407 122.820 0.002 0.000 1.958 88 A HA -0.268 4.052 4.320 0.000 0.000 0.221 88 A C 2.095 179.750 177.584 0.119 0.000 1.178 88 A CA 2.311 54.407 52.037 0.098 0.000 0.642 88 A CB -0.492 18.500 19.000 -0.013 0.000 0.816 88 A HN 0.569 nan 8.150 nan 0.000 0.453 89 K N -0.612 119.794 120.400 0.010 0.000 2.057 89 K HA -0.147 4.173 4.320 0.000 0.000 0.207 89 K C 2.033 178.632 176.600 -0.002 0.000 1.049 89 K CA 1.539 57.815 56.287 -0.019 0.000 0.931 89 K CB -0.143 32.339 32.500 -0.030 0.000 0.714 89 K HN 0.667 nan 8.250 nan 0.000 0.440 90 E N 0.817 121.028 120.200 0.018 0.000 2.002 90 E HA -0.225 4.125 4.350 0.000 0.000 0.213 90 E C 1.653 178.269 176.600 0.026 0.000 1.024 90 E CA 2.025 58.436 56.400 0.019 0.000 0.876 90 E CB -0.156 29.559 29.700 0.025 0.000 0.799 90 E HN 0.167 nan 8.360 nan 0.000 0.497 91 I N 0.355 120.973 120.570 0.079 0.000 2.502 91 I HA -0.287 3.883 4.170 0.000 0.000 0.258 91 I C 2.483 178.601 176.117 0.001 0.000 1.172 91 I CA 1.061 62.414 61.300 0.089 0.000 1.430 91 I CB -0.271 37.867 38.000 0.231 0.000 1.086 91 I HN 0.301 nan 8.210 nan 0.000 0.440 92 M N -0.279 119.316 119.600 -0.009 0.000 2.098 92 M HA -0.149 4.331 4.480 0.000 0.000 0.262 92 M C 2.591 178.791 176.300 -0.167 0.000 1.072 92 M CA 1.732 56.922 55.300 -0.183 0.000 1.133 92 M CB -0.202 32.290 32.600 -0.180 0.000 1.344 92 M HN 0.049 nan 8.290 nan 0.000 0.414 93 R N 0.025 120.468 120.500 -0.096 0.000 2.091 93 R HA -0.175 4.165 4.340 0.000 0.000 0.238 93 R C 1.940 178.198 176.300 -0.071 0.000 1.136 93 R CA 1.653 57.706 56.100 -0.078 0.000 0.959 93 R CB -0.382 29.890 30.300 -0.046 0.000 0.856 93 R HN 0.474 nan 8.270 nan 0.000 0.437 94 E N 0.103 120.270 120.200 -0.055 0.000 2.110 94 E HA -0.127 4.223 4.350 0.000 0.000 0.193 94 E C 1.096 177.653 176.600 -0.071 0.000 0.988 94 E CA 0.896 57.268 56.400 -0.048 0.000 0.804 94 E CB 0.071 29.755 29.700 -0.027 0.000 0.745 94 E HN 0.233 nan 8.360 nan 0.000 0.458 95 M N 0.535 120.070 119.600 -0.109 0.000 2.854 95 M HA 0.127 4.607 4.480 0.000 0.000 0.251 95 M C 0.280 176.487 176.300 -0.155 0.000 1.301 95 M CA -0.056 55.160 55.300 -0.141 0.000 1.059 95 M CB 0.157 32.636 32.600 -0.201 0.000 1.419 95 M HN 0.173 nan 8.290 nan 0.000 0.467 96 G N 2.138 110.868 108.800 -0.117 0.000 2.424 96 G HA2 -0.249 3.711 3.960 0.000 0.000 0.294 96 G HA3 -0.249 3.711 3.960 0.000 0.000 0.294 96 G C -0.285 174.531 174.900 -0.140 0.000 0.939 96 G CA 0.300 45.337 45.100 -0.104 0.000 1.143 96 G HN 0.601 nan 8.290 nan 0.000 0.507 97 I N 0.297 120.752 120.570 -0.192 0.000 2.420 97 I HA 0.186 4.356 4.170 0.000 0.000 0.282 97 I C 0.206 176.212 176.117 -0.185 0.000 1.019 97 I CA -1.026 60.109 61.300 -0.275 0.000 1.130 97 I CB 1.420 39.107 38.000 -0.522 0.000 1.262 97 I HN 0.138 nan 8.210 nan 0.000 0.454 98 N N 8.761 127.413 118.700 -0.080 0.000 2.434 98 N HA 0.069 4.809 4.740 0.000 0.000 0.268 98 N C -1.842 173.672 175.510 0.008 0.000 1.256 98 N CA -1.371 51.670 53.050 -0.015 0.000 0.914 98 N CB 1.299 39.810 38.487 0.039 0.000 1.088 98 N HN 0.232 nan 8.380 nan 0.000 0.478 99 P HA -0.116 nan 4.420 nan 0.000 0.214 99 P C 0.342 177.679 177.300 0.062 0.000 1.163 99 P CA 1.413 64.504 63.100 -0.015 0.000 0.883 99 P CB 0.221 31.897 31.700 -0.040 0.000 0.788 100 E N -1.541 118.694 120.200 0.059 0.000 2.512 100 E HA -0.011 4.339 4.350 0.000 0.000 0.195 100 E C 1.238 177.912 176.600 0.123 0.000 1.083 100 E CA 0.669 57.121 56.400 0.087 0.000 0.873 100 E CB -0.585 29.151 29.700 0.061 0.000 0.897 100 E HN 0.230 nan 8.360 nan 0.000 0.514 101 T N -0.510 114.141 114.554 0.161 0.000 3.023 101 T HA -0.014 4.336 4.350 0.000 0.000 0.249 101 T C 0.072 174.955 174.700 0.305 0.000 1.050 101 T CA -0.308 61.906 62.100 0.190 0.000 1.088 101 T CB 0.044 69.016 68.868 0.173 0.000 0.946 101 T HN 0.309 nan 8.240 nan 0.000 0.480 102 W N 5.795 127.113 121.300 0.030 0.000 2.745 102 W HA 0.090 4.750 4.660 -0.000 0.000 0.370 102 W C -0.022 176.604 176.519 0.179 0.000 1.274 102 W CA -0.853 56.525 57.345 0.055 0.000 1.502 102 W CB 0.286 29.729 29.460 -0.029 0.000 1.589 102 W HN 0.292 nan 8.180 nan 0.000 0.482 103 E N 6.147 126.243 120.200 -0.174 0.000 2.384 103 E HA 0.061 4.411 4.350 0.000 0.000 0.266 103 E C -0.883 175.620 176.600 -0.161 0.000 1.012 103 E CA 0.129 56.468 56.400 -0.102 0.000 0.901 103 E CB 0.798 30.397 29.700 -0.170 0.000 0.967 103 E HN 0.448 nan 8.360 nan 0.000 0.435 104 Y N 0.000 120.191 120.300 -0.181 0.000 2.660 104 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 104 Y CA 0.000 58.048 58.100 -0.087 0.000 1.940 104 Y CB 0.000 38.521 38.460 0.102 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758