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 3e8o_1_A DATA FIRST_RESID 17 DATA SEQUENCE TXVISHGTLS ASAEHAAHLR QLLVHIAQAT RQEDGCLLYL VSEDLSQPGH DATA SEQUENCE FLITEHWDNL GAXHTHLALP GVTQAIDALK HLNVTDLKIT AYEAGEAINI DATA SEQUENCE XG 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.723 174.700 0.039 0.000 1.109 17 T CA 0.000 62.118 62.100 0.030 0.000 1.349 17 T CB 0.000 68.885 68.868 0.028 0.000 0.612 20 I N 2.695 123.350 120.570 0.142 0.000 2.354 20 I HA 0.600 4.765 4.170 -0.007 0.000 0.292 20 I C 0.166 176.457 176.117 0.289 0.000 0.989 20 I CA -0.203 61.216 61.300 0.198 0.000 1.188 20 I CB 1.959 40.026 38.000 0.111 0.000 1.342 20 I HN 0.630 nan 8.210 nan 0.000 0.457 21 S N 4.616 120.497 115.700 0.303 0.000 2.472 21 S HA 0.454 4.919 4.470 -0.007 0.000 0.303 21 S C -1.026 173.734 174.600 0.267 0.000 1.099 21 S CA -0.394 57.960 58.200 0.256 0.000 1.077 21 S CB 0.581 63.924 63.200 0.239 0.000 1.031 21 S HN 0.593 nan 8.310 nan 0.000 0.487 22 H N 1.874 121.043 119.070 0.166 0.000 2.727 22 H HA 0.642 5.194 4.556 -0.008 0.000 0.330 22 H C -0.152 175.237 175.328 0.102 0.000 0.986 22 H CA -0.094 56.034 56.048 0.133 0.000 1.251 22 H CB 1.053 30.923 29.762 0.180 0.000 1.493 22 H HN 0.724 nan 8.280 nan 0.000 0.515 23 G N 2.761 111.339 108.800 -0.371 0.000 2.524 23 G HA2 0.535 4.491 3.960 -0.007 0.000 0.310 23 G HA3 0.535 4.491 3.960 -0.007 0.000 0.310 23 G C -1.057 173.651 174.900 -0.320 0.000 1.279 23 G CA -0.555 44.385 45.100 -0.266 0.000 0.974 23 G HN 0.754 nan 8.290 nan 0.000 0.484 24 T N -1.104 113.345 114.554 -0.174 0.000 2.906 24 T HA 0.803 5.149 4.350 -0.007 0.000 0.295 24 T C -0.466 174.247 174.700 0.021 0.000 1.061 24 T CA -0.760 61.304 62.100 -0.060 0.000 1.000 24 T CB 1.673 70.524 68.868 -0.028 0.000 1.103 24 T HN 1.418 nan 8.240 nan 0.000 0.486 25 L N -1.070 120.199 121.223 0.076 0.000 2.794 25 L HA 0.909 5.245 4.340 -0.007 0.000 0.261 25 L C -1.026 175.906 176.870 0.103 0.000 0.989 25 L CA -1.063 53.826 54.840 0.082 0.000 0.900 25 L CB 1.737 43.846 42.059 0.083 0.000 1.473 25 L HN 1.027 nan 8.230 nan 0.000 0.414 26 S N 0.401 116.113 115.700 0.019 0.000 2.618 26 S HA 1.007 5.473 4.470 -0.007 0.000 0.277 26 S C -0.804 173.805 174.600 0.014 0.000 1.138 26 S CA -0.138 58.004 58.200 -0.097 0.000 0.844 26 S CB 1.996 64.796 63.200 -0.667 0.000 1.127 26 S HN 1.606 nan 8.310 nan 0.000 0.474 27 A N 1.275 124.140 122.820 0.076 0.000 2.454 27 A HA 0.884 5.200 4.320 -0.007 0.000 0.302 27 A C 0.222 177.862 177.584 0.093 0.000 1.079 27 A CA -0.422 51.691 52.037 0.126 0.000 0.731 27 A CB 1.296 20.427 19.000 0.219 0.000 1.299 27 A HN 1.835 nan 8.150 nan 0.000 0.413 28 S N 0.582 116.357 115.700 0.125 0.000 2.589 28 S HA 0.425 4.891 4.470 -0.007 0.000 0.265 28 S C 1.381 176.025 174.600 0.073 0.000 1.342 28 S CA 0.115 58.367 58.200 0.087 0.000 1.005 28 S CB 0.877 64.131 63.200 0.090 0.000 0.909 28 S HN 1.949 nan 8.310 nan 0.000 0.555 29 A N 0.513 123.354 122.820 0.037 0.000 1.940 29 A HA -0.160 4.155 4.320 -0.007 0.000 0.219 29 A C 2.139 179.722 177.584 -0.002 0.000 1.176 29 A CA 1.860 53.915 52.037 0.030 0.000 0.631 29 A CB -1.230 17.780 19.000 0.016 0.000 0.814 29 A HN 1.021 nan 8.150 nan 0.000 0.446 30 E N -1.372 118.774 120.200 -0.090 0.000 2.204 30 E HA -0.221 4.125 4.350 -0.007 0.000 0.195 30 E C 1.083 177.542 176.600 -0.234 0.000 0.990 30 E CA 1.178 57.445 56.400 -0.222 0.000 0.821 30 E CB -0.088 29.357 29.700 -0.426 0.000 0.750 30 E HN 0.785 nan 8.360 nan 0.000 0.477 31 H N -1.715 117.401 119.070 0.078 0.000 2.755 31 H HA 0.302 4.854 4.556 -0.007 0.000 0.273 31 H C 1.509 176.906 175.328 0.115 0.000 1.055 31 H CA 0.539 56.644 56.048 0.095 0.000 1.191 31 H CB 0.741 30.539 29.762 0.060 0.000 1.536 31 H HN 0.212 nan 8.280 nan 0.000 0.529 32 A N 1.391 124.336 122.820 0.209 0.000 1.902 32 A HA -0.098 4.218 4.320 -0.007 0.000 0.217 32 A C 2.598 180.271 177.584 0.148 0.000 1.181 32 A CA 1.698 53.867 52.037 0.220 0.000 0.623 32 A CB -0.632 18.516 19.000 0.247 0.000 0.818 32 A HN 0.364 nan 8.150 nan 0.000 0.443 33 A N -1.307 121.581 122.820 0.113 0.000 1.908 33 A HA -0.230 4.086 4.320 -0.007 0.000 0.218 33 A C 2.092 179.653 177.584 -0.038 0.000 1.181 33 A CA 1.675 53.728 52.037 0.028 0.000 0.627 33 A CB -0.969 18.027 19.000 -0.007 0.000 0.818 33 A HN 0.681 nan 8.150 nan 0.000 0.445 34 H N -1.448 117.645 119.070 0.038 0.000 2.389 34 H HA -0.083 4.470 4.556 -0.006 0.000 0.299 34 H C 2.048 177.357 175.328 -0.032 0.000 1.081 34 H CA 1.769 57.827 56.048 0.016 0.000 1.345 34 H CB -0.106 29.686 29.762 0.049 0.000 1.393 34 H HN 0.425 nan 8.280 nan 0.000 0.520 35 L N 1.312 122.565 121.223 0.050 0.000 2.093 35 L HA -0.094 4.242 4.340 -0.007 0.000 0.208 35 L C 2.413 179.128 176.870 -0.258 0.000 1.085 35 L CA 1.271 56.045 54.840 -0.110 0.000 0.755 35 L CB -0.318 41.642 42.059 -0.166 0.000 0.904 35 L HN -0.016 nan 8.230 nan 0.000 0.435 36 R N -0.902 119.444 120.500 -0.257 0.000 2.081 36 R HA -0.202 4.134 4.340 -0.007 0.000 0.235 36 R C 2.265 178.496 176.300 -0.114 0.000 1.131 36 R CA 1.690 57.646 56.100 -0.241 0.000 0.960 36 R CB -0.496 29.751 30.300 -0.087 0.000 0.856 36 R HN 0.550 nan 8.270 nan 0.000 0.436 37 Q N 0.860 120.613 119.800 -0.078 0.000 2.084 37 Q HA -0.191 4.144 4.340 -0.007 0.000 0.202 37 Q C 2.129 178.131 176.000 0.004 0.000 0.978 37 Q CA 1.367 57.145 55.803 -0.041 0.000 0.844 37 Q CB -0.042 28.647 28.738 -0.080 0.000 0.898 37 Q HN 0.211 nan 8.270 nan 0.000 0.426 38 L N 0.634 121.854 121.223 -0.006 0.000 2.046 38 L HA -0.162 4.174 4.340 -0.007 0.000 0.208 38 L C 2.069 178.971 176.870 0.053 0.000 1.077 38 L CA 1.594 56.447 54.840 0.021 0.000 0.747 38 L CB -0.494 41.567 42.059 0.003 0.000 0.896 38 L HN 0.305 nan 8.230 nan 0.000 0.432 39 L N -1.798 119.417 121.223 -0.012 0.000 2.046 39 L HA -0.200 4.136 4.340 -0.007 0.000 0.208 39 L C 2.429 179.339 176.870 0.067 0.000 1.077 39 L CA 1.024 55.873 54.840 0.016 0.000 0.747 39 L CB -0.623 41.384 42.059 -0.087 0.000 0.896 39 L HN 0.106 nan 8.230 nan 0.000 0.432 40 V N -0.704 119.235 119.914 0.041 0.000 2.407 40 V HA -0.324 3.792 4.120 -0.007 0.000 0.248 40 V C 2.522 178.647 176.094 0.051 0.000 1.055 40 V CA 1.907 64.235 62.300 0.046 0.000 1.049 40 V CB -0.837 31.004 31.823 0.029 0.000 0.662 40 V HN 0.552 nan 8.190 nan 0.000 0.455 41 H N 0.101 119.167 119.070 -0.008 0.000 2.326 41 H HA -0.104 4.450 4.556 -0.005 0.000 0.301 41 H C 2.294 177.608 175.328 -0.022 0.000 1.081 41 H CA 2.208 58.248 56.048 -0.013 0.000 1.334 41 H CB 0.005 29.762 29.762 -0.009 0.000 1.385 41 H HN 0.383 nan 8.280 nan 0.000 0.504 42 I N 0.977 121.612 120.570 0.108 0.000 2.226 42 I HA -0.252 3.913 4.170 -0.007 0.000 0.245 42 I C 3.021 179.027 176.117 -0.185 0.000 1.100 42 I CA 1.111 62.426 61.300 0.024 0.000 1.374 42 I CB -0.399 37.672 38.000 0.119 0.000 1.057 42 I HN 0.266 nan 8.210 nan 0.000 0.413 43 A N 0.309 123.075 122.820 -0.090 0.000 1.902 43 A HA -0.271 4.045 4.320 -0.007 0.000 0.217 43 A C 2.483 179.952 177.584 -0.192 0.000 1.181 43 A CA 2.247 54.204 52.037 -0.132 0.000 0.623 43 A CB -1.156 17.943 19.000 0.165 0.000 0.818 43 A HN 0.455 nan 8.150 nan 0.000 0.443 44 Q N -0.891 118.812 119.800 -0.161 0.000 2.084 44 Q HA 0.087 4.423 4.340 -0.007 0.000 0.202 44 Q C 2.411 178.290 176.000 -0.202 0.000 0.978 44 Q CA 2.527 58.231 55.803 -0.165 0.000 0.844 44 Q CB -1.221 27.415 28.738 -0.170 0.000 0.898 44 Q HN 1.106 nan 8.270 nan 0.000 0.426 45 A N 0.113 122.773 122.820 -0.266 0.000 1.897 45 A HA -0.050 4.266 4.320 -0.007 0.000 0.215 45 A C 2.521 180.010 177.584 -0.158 0.000 1.181 45 A CA 2.113 54.026 52.037 -0.206 0.000 0.620 45 A CB -0.592 18.283 19.000 -0.208 0.000 0.821 45 A HN 0.538 nan 8.150 nan 0.000 0.443 46 T N -0.288 114.112 114.554 -0.256 0.000 2.867 46 T HA -0.082 4.264 4.350 -0.007 0.000 0.268 46 T C 1.939 176.499 174.700 -0.234 0.000 1.057 46 T CA 1.287 63.227 62.100 -0.268 0.000 1.136 46 T CB -0.222 68.212 68.868 -0.723 0.000 0.874 46 T HN 0.471 nan 8.240 nan 0.000 0.466 47 R N 1.037 121.391 120.500 -0.243 0.000 2.200 47 R HA -0.040 4.296 4.340 -0.007 0.000 0.234 47 R C 2.334 178.565 176.300 -0.116 0.000 1.127 47 R CA 0.992 56.990 56.100 -0.171 0.000 0.989 47 R CB -0.152 30.074 30.300 -0.122 0.000 0.869 47 R HN 0.543 nan 8.270 nan 0.000 0.459 48 Q N 0.084 119.832 119.800 -0.087 0.000 2.451 48 Q HA 0.001 4.337 4.340 -0.007 0.000 0.206 48 Q C -0.233 175.764 176.000 -0.005 0.000 0.947 48 Q CA 0.388 56.164 55.803 -0.045 0.000 0.937 48 Q CB 0.388 29.102 28.738 -0.040 0.000 1.025 48 Q HN 0.401 nan 8.270 nan 0.000 0.511 49 E N 1.460 121.671 120.200 0.019 0.000 2.343 49 E HA 0.048 4.394 4.350 -0.007 0.000 0.269 49 E C -0.738 175.936 176.600 0.123 0.000 1.047 49 E CA -0.626 55.839 56.400 0.108 0.000 0.874 49 E CB 0.624 30.468 29.700 0.241 0.000 1.033 49 E HN 0.042 nan 8.360 nan 0.000 0.409 50 D N 1.075 121.561 120.400 0.144 0.000 2.533 50 D HA 0.045 4.681 4.640 -0.007 0.000 0.236 50 D C 1.149 177.592 176.300 0.239 0.000 1.137 50 D CA 1.364 55.450 54.000 0.142 0.000 0.867 50 D CB 0.711 41.584 40.800 0.121 0.000 1.170 50 D HN 0.765 nan 8.370 nan 0.000 0.474 51 G N 2.008 110.910 108.800 0.170 0.000 2.184 51 G HA2 -0.314 3.642 3.960 -0.007 0.000 0.264 51 G HA3 -0.314 3.642 3.960 -0.007 0.000 0.264 51 G C 0.627 175.600 174.900 0.122 0.000 0.975 51 G CA 0.273 45.505 45.100 0.221 0.000 0.642 51 G HN 0.728 nan 8.290 nan 0.000 0.536 52 C N 1.762 120.987 119.300 -0.126 0.000 2.442 52 C HA 0.657 5.113 4.460 -0.007 0.000 0.362 52 C C 2.065 176.826 174.990 -0.381 0.000 1.242 52 C CA -0.080 58.525 59.018 -0.688 0.000 1.741 52 C CB -1.096 26.208 27.740 -0.726 0.000 2.378 52 C HN 0.400 nan 8.230 nan 0.000 0.549 53 L N 4.590 125.593 121.223 -0.367 0.000 2.463 53 L HA 0.335 4.671 4.340 -0.007 0.000 0.219 53 L C 0.142 176.897 176.870 -0.190 0.000 1.088 53 L CA 0.325 55.059 54.840 -0.176 0.000 0.849 53 L CB -0.211 41.812 42.059 -0.060 0.000 1.012 53 L HN 0.523 nan 8.230 nan 0.000 0.468 54 L N -1.015 120.029 121.223 -0.299 0.000 2.592 54 L HA 0.434 4.770 4.340 -0.007 0.000 0.258 54 L C -2.046 174.658 176.870 -0.276 0.000 0.926 54 L CA -0.393 54.269 54.840 -0.297 0.000 0.885 54 L CB 1.967 43.730 42.059 -0.492 0.000 1.380 54 L HN -0.087 nan 8.230 nan 0.000 0.415 55 Y N 5.271 125.394 120.300 -0.295 0.000 2.287 55 Y HA 0.690 5.234 4.550 -0.010 0.000 0.325 55 Y C -1.921 173.898 175.900 -0.133 0.000 1.139 55 Y CA -0.576 57.394 58.100 -0.217 0.000 1.167 55 Y CB 1.220 39.551 38.460 -0.215 0.000 1.158 55 Y HN 0.526 nan 8.280 nan 0.000 0.434 56 L N 6.615 127.748 121.223 -0.149 0.000 2.365 56 L HA 0.831 5.167 4.340 -0.007 0.000 0.273 56 L C -0.789 176.038 176.870 -0.071 0.000 1.000 56 L CA -1.488 53.316 54.840 -0.060 0.000 0.819 56 L CB 2.030 44.040 42.059 -0.082 0.000 1.284 56 L HN 0.411 nan 8.230 nan 0.000 0.418 57 V N -0.020 119.913 119.914 0.032 0.000 2.448 57 V HA 0.919 5.035 4.120 -0.007 0.000 0.295 57 V C -0.182 175.967 176.094 0.091 0.000 1.025 57 V CA -0.328 62.007 62.300 0.059 0.000 0.859 57 V CB 1.337 33.218 31.823 0.096 0.000 0.988 57 V HN 0.855 nan 8.190 nan 0.000 0.431 58 S N 2.290 118.072 115.700 0.137 0.000 2.618 58 S HA 0.750 5.216 4.470 -0.007 0.000 0.277 58 S C -1.012 173.739 174.600 0.251 0.000 1.138 58 S CA -0.732 57.562 58.200 0.157 0.000 0.844 58 S CB 2.249 65.501 63.200 0.086 0.000 1.127 58 S HN 1.044 nan 8.310 nan 0.000 0.474 59 E N 0.488 120.795 120.200 0.178 0.000 2.187 59 E HA 0.268 4.614 4.350 -0.007 0.000 0.268 59 E C -1.438 175.145 176.600 -0.029 0.000 0.896 59 E CA -0.592 55.834 56.400 0.043 0.000 0.766 59 E CB 1.203 30.941 29.700 0.062 0.000 1.142 59 E HN 0.632 nan 8.360 nan 0.000 0.408 60 D N 4.590 124.936 120.400 -0.089 0.000 2.412 60 D HA -0.034 4.602 4.640 -0.007 0.000 0.257 60 D C 1.112 177.377 176.300 -0.058 0.000 1.217 60 D CA 0.359 54.327 54.000 -0.054 0.000 0.897 60 D CB 0.838 41.602 40.800 -0.060 0.000 1.132 60 D HN 0.599 nan 8.370 nan 0.000 0.493 61 L N 2.757 123.960 121.223 -0.032 0.000 2.191 61 L HA -0.158 4.178 4.340 -0.007 0.000 0.212 61 L C 2.173 179.019 176.870 -0.040 0.000 1.103 61 L CA 0.716 55.539 54.840 -0.028 0.000 0.769 61 L CB -0.169 41.881 42.059 -0.015 0.000 0.908 61 L HN 0.305 nan 8.230 nan 0.000 0.438 62 S N -1.341 114.328 115.700 -0.052 0.000 2.527 62 S HA 0.050 4.516 4.470 -0.007 0.000 0.222 62 S C 0.445 174.986 174.600 -0.099 0.000 0.985 62 S CA 0.398 58.560 58.200 -0.064 0.000 0.921 62 S CB 0.093 63.258 63.200 -0.059 0.000 0.772 62 S HN 0.443 nan 8.310 nan 0.000 0.529 63 Q N 0.781 120.510 119.800 -0.119 0.000 3.345 63 Q HA 0.235 4.571 4.340 -0.007 0.000 0.204 63 Q C -3.107 172.836 176.000 -0.095 0.000 0.847 63 Q CA -1.477 54.219 55.803 -0.177 0.000 0.780 63 Q CB 1.699 30.186 28.738 -0.419 0.000 1.426 63 Q HN 0.068 nan 8.270 nan 0.000 0.460 64 P HA -0.032 nan 4.420 nan 0.000 0.264 64 P C 0.906 178.204 177.300 -0.004 0.000 1.183 64 P CA 1.324 64.397 63.100 -0.045 0.000 0.763 64 P CB 0.573 32.267 31.700 -0.009 0.000 0.807 65 G N 1.145 109.827 108.800 -0.196 0.000 2.176 65 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.253 65 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.253 65 G C -0.018 174.558 174.900 -0.540 0.000 0.979 65 G CA -0.334 44.628 45.100 -0.230 0.000 0.641 65 G HN 0.703 nan 8.290 nan 0.000 0.530 66 H N -0.888 117.774 119.070 -0.681 0.000 2.481 66 H HA 0.620 5.172 4.556 -0.007 0.000 0.333 66 H C -0.669 174.248 175.328 -0.685 0.000 1.066 66 H CA -0.312 55.459 56.048 -0.462 0.000 1.209 66 H CB 1.102 30.744 29.762 -0.201 0.000 1.445 66 H HN 0.113 nan 8.280 nan 0.000 0.488 67 F N 1.901 121.901 119.950 0.084 0.000 2.579 67 F HA 0.398 4.920 4.527 -0.008 0.000 0.324 67 F C -0.565 175.250 175.800 0.024 0.000 1.058 67 F CA -0.977 57.052 58.000 0.049 0.000 0.944 67 F CB 1.377 40.394 39.000 0.028 0.000 1.245 67 F HN 0.206 nan 8.300 nan 0.000 0.477 68 L N 2.616 123.958 121.223 0.200 0.000 2.381 68 L HA 0.600 4.936 4.340 -0.007 0.000 0.268 68 L C -0.792 176.100 176.870 0.036 0.000 0.997 68 L CA -0.444 54.439 54.840 0.072 0.000 0.818 68 L CB 1.937 44.048 42.059 0.086 0.000 1.310 68 L HN 0.403 nan 8.230 nan 0.000 0.416 69 I N 1.499 122.036 120.570 -0.055 0.000 2.410 69 I HA 0.426 4.592 4.170 -0.007 0.000 0.286 69 I C -0.603 175.419 176.117 -0.158 0.000 1.009 69 I CA -0.259 60.958 61.300 -0.138 0.000 1.111 69 I CB 1.778 39.697 38.000 -0.136 0.000 1.262 69 I HN 0.502 nan 8.210 nan 0.000 0.443 70 T N 5.651 120.084 114.554 -0.202 0.000 2.770 70 T HA 0.469 4.814 4.350 -0.007 0.000 0.283 70 T C -0.508 174.030 174.700 -0.270 0.000 0.988 70 T CA -0.671 61.355 62.100 -0.123 0.000 0.957 70 T CB 1.090 69.917 68.868 -0.069 0.000 0.930 70 T HN 0.509 nan 8.240 nan 0.000 0.443 71 E N 1.948 122.075 120.200 -0.121 0.000 2.293 71 E HA 0.397 4.743 4.350 -0.007 0.000 0.270 71 E C -1.095 175.559 176.600 0.089 0.000 0.879 71 E CA -0.935 55.371 56.400 -0.157 0.000 0.756 71 E CB 2.177 31.882 29.700 0.008 0.000 1.208 71 E HN 0.666 nan 8.360 nan 0.000 0.428 72 H N 1.209 120.115 119.070 -0.274 0.000 2.547 72 H HA 0.313 4.866 4.556 -0.006 0.000 0.342 72 H C -1.223 173.858 175.328 -0.412 0.000 1.048 72 H CA -0.923 55.011 56.048 -0.190 0.000 1.204 72 H CB 1.370 31.057 29.762 -0.124 0.000 1.493 72 H HN 0.383 nan 8.280 nan 0.000 0.511 73 W N 1.688 123.054 121.300 0.109 0.000 2.666 73 W HA 0.126 4.786 4.660 0.000 0.000 0.334 73 W C 1.006 177.543 176.519 0.030 0.000 1.051 73 W CA -0.446 56.927 57.345 0.047 0.000 1.224 73 W CB 1.306 30.774 29.460 0.012 0.000 1.405 73 W HN 0.672 nan 8.180 nan 0.000 0.513 74 D N 1.144 121.695 120.400 0.251 0.000 2.144 74 D HA -0.161 4.474 4.640 -0.007 0.000 0.199 74 D C 0.074 176.455 176.300 0.135 0.000 0.984 74 D CA 1.852 55.940 54.000 0.147 0.000 0.834 74 D CB 0.229 41.102 40.800 0.123 0.000 0.955 74 D HN 0.477 nan 8.370 nan 0.000 0.465 75 N N -2.718 116.082 118.700 0.167 0.000 3.046 75 N HA 0.134 4.870 4.740 -0.007 0.000 0.243 75 N C -0.128 175.421 175.510 0.065 0.000 1.452 75 N CA -0.737 52.374 53.050 0.101 0.000 0.882 75 N CB 0.459 38.991 38.487 0.075 0.000 1.425 75 N HN -0.141 nan 8.380 nan 0.000 0.517 76 L N -0.351 120.880 121.223 0.013 0.000 2.079 76 L HA -0.025 4.311 4.340 -0.007 0.000 0.210 76 L C 2.315 179.127 176.870 -0.098 0.000 1.081 76 L CA 2.009 56.795 54.840 -0.089 0.000 0.752 76 L CB -0.729 41.313 42.059 -0.029 0.000 0.896 76 L HN 0.938 nan 8.230 nan 0.000 0.433 77 G N -0.371 108.446 108.800 0.028 0.000 2.418 77 G HA2 -0.095 3.861 3.960 -0.007 0.000 0.217 77 G HA3 -0.095 3.861 3.960 -0.007 0.000 0.217 77 G C 0.955 175.859 174.900 0.007 0.000 1.158 77 G CA 0.576 45.715 45.100 0.065 0.000 0.771 77 G HN 0.456 nan 8.290 nan 0.000 0.545 81 T N 0.048 114.590 114.554 -0.021 0.000 2.746 81 T HA -0.219 4.127 4.350 -0.007 0.000 0.267 81 T C 1.661 176.334 174.700 -0.045 0.000 1.039 81 T CA 2.087 64.175 62.100 -0.021 0.000 1.142 81 T CB -0.324 68.546 68.868 0.003 0.000 0.866 81 T HN 0.386 nan 8.240 nan 0.000 0.444 82 H N 1.111 120.041 119.070 -0.233 0.000 2.319 82 H HA 0.039 4.591 4.556 -0.006 0.000 0.299 82 H C 1.972 177.229 175.328 -0.119 0.000 1.092 82 H CA 1.431 57.353 56.048 -0.209 0.000 1.302 82 H CB -0.615 28.838 29.762 -0.516 0.000 1.373 82 H HN 0.257 nan 8.280 nan 0.000 0.497 83 L N -0.324 120.756 121.223 -0.238 0.000 2.191 83 L HA -0.083 4.253 4.340 -0.007 0.000 0.212 83 L C 2.443 179.222 176.870 -0.152 0.000 1.103 83 L CA 0.926 55.645 54.840 -0.202 0.000 0.769 83 L CB -0.372 41.656 42.059 -0.052 0.000 0.908 83 L HN 0.467 nan 8.230 nan 0.000 0.438 84 A N -0.743 122.009 122.820 -0.113 0.000 2.275 84 A HA 0.226 4.542 4.320 -0.007 0.000 0.212 84 A C 0.985 178.521 177.584 -0.080 0.000 1.201 84 A CA -0.237 51.755 52.037 -0.075 0.000 0.843 84 A CB -0.168 18.804 19.000 -0.047 0.000 0.873 84 A HN 0.196 nan 8.150 nan 0.000 0.492 85 L N 0.291 121.443 121.223 -0.117 0.000 2.461 85 L HA 0.116 4.452 4.340 -0.007 0.000 0.272 85 L C -1.162 175.666 176.870 -0.070 0.000 1.197 85 L CA -1.474 53.315 54.840 -0.085 0.000 0.836 85 L CB 0.492 42.495 42.059 -0.093 0.000 1.105 85 L HN 0.095 nan 8.230 nan 0.000 0.477 86 P HA -0.116 nan 4.420 nan 0.000 0.218 86 P C 1.374 178.660 177.300 -0.023 0.000 1.149 86 P CA 1.174 64.257 63.100 -0.027 0.000 0.817 86 P CB 0.111 31.803 31.700 -0.014 0.000 0.785 87 G N -0.161 108.627 108.800 -0.019 0.000 2.448 87 G HA2 -0.178 3.777 3.960 -0.007 0.000 0.219 87 G HA3 -0.178 3.777 3.960 -0.007 0.000 0.219 87 G C 1.618 176.510 174.900 -0.012 0.000 1.127 87 G CA 0.450 45.551 45.100 0.001 0.000 0.766 87 G HN 0.187 nan 8.290 nan 0.000 0.552 88 V N 0.651 120.526 119.914 -0.066 0.000 2.379 88 V HA -0.125 3.991 4.120 -0.007 0.000 0.245 88 V C 3.113 179.183 176.094 -0.041 0.000 1.044 88 V CA 2.217 64.466 62.300 -0.085 0.000 1.036 88 V CB -0.668 31.025 31.823 -0.218 0.000 0.664 88 V HN 0.353 nan 8.190 nan 0.000 0.453 89 T N -0.271 114.258 114.554 -0.042 0.000 2.720 89 T HA -0.279 4.067 4.350 -0.007 0.000 0.268 89 T C 1.921 176.616 174.700 -0.008 0.000 1.037 89 T CA 1.811 63.897 62.100 -0.023 0.000 1.144 89 T CB -0.249 68.605 68.868 -0.023 0.000 0.864 89 T HN 0.548 nan 8.240 nan 0.000 0.444 90 Q N 0.473 120.270 119.800 -0.005 0.000 2.124 90 Q HA 0.019 4.355 4.340 -0.007 0.000 0.202 90 Q C 2.700 178.705 176.000 0.009 0.000 0.977 90 Q CA 1.360 57.164 55.803 0.001 0.000 0.850 90 Q CB -0.284 28.453 28.738 -0.002 0.000 0.901 90 Q HN 0.552 nan 8.270 nan 0.000 0.429 91 A N 0.839 123.668 122.820 0.015 0.000 1.898 91 A HA -0.146 4.170 4.320 -0.007 0.000 0.216 91 A C 2.039 179.637 177.584 0.023 0.000 1.181 91 A CA 1.014 53.068 52.037 0.028 0.000 0.620 91 A CB -0.554 18.478 19.000 0.054 0.000 0.819 91 A HN 0.294 nan 8.150 nan 0.000 0.442 92 I N -0.065 120.515 120.570 0.017 0.000 2.286 92 I HA -0.242 3.924 4.170 -0.007 0.000 0.248 92 I C 1.804 177.925 176.117 0.007 0.000 1.115 92 I CA 1.418 62.723 61.300 0.009 0.000 1.392 92 I CB -0.396 37.604 38.000 0.001 0.000 1.065 92 I HN 0.238 nan 8.210 nan 0.000 0.418 93 D N 1.020 121.432 120.400 0.021 0.000 2.117 93 D HA -0.134 4.502 4.640 -0.007 0.000 0.197 93 D C 2.281 178.652 176.300 0.118 0.000 0.987 93 D CA 1.519 55.551 54.000 0.054 0.000 0.829 93 D CB -0.149 40.690 40.800 0.065 0.000 0.961 93 D HN 0.337 nan 8.370 nan 0.000 0.460 94 A N 0.669 123.535 122.820 0.077 0.000 1.933 94 A HA -0.131 4.184 4.320 -0.007 0.000 0.218 94 A C 2.381 179.987 177.584 0.038 0.000 1.175 94 A CA 0.869 52.948 52.037 0.071 0.000 0.628 94 A CB -0.736 18.271 19.000 0.012 0.000 0.814 94 A HN 0.225 nan 8.150 nan 0.000 0.444 95 L N -0.803 120.421 121.223 0.002 0.000 2.083 95 L HA -0.208 4.127 4.340 -0.007 0.000 0.209 95 L C 2.543 179.361 176.870 -0.087 0.000 1.083 95 L CA 1.601 56.419 54.840 -0.037 0.000 0.752 95 L CB -0.450 41.594 42.059 -0.024 0.000 0.899 95 L HN 0.366 nan 8.230 nan 0.000 0.433 96 K N -0.812 119.519 120.400 -0.115 0.000 2.103 96 K HA -0.172 4.144 4.320 -0.007 0.000 0.207 96 K C 1.991 178.376 176.600 -0.359 0.000 1.048 96 K CA 1.125 57.263 56.287 -0.248 0.000 0.930 96 K CB -0.193 32.107 32.500 -0.334 0.000 0.716 96 K HN 0.442 nan 8.250 nan 0.000 0.444 97 H N -0.028 118.973 119.070 -0.115 0.000 2.529 97 H HA 0.038 4.589 4.556 -0.007 0.000 0.277 97 H C 1.557 176.724 175.328 -0.268 0.000 0.999 97 H CA 0.763 56.722 56.048 -0.149 0.000 1.256 97 H CB 0.260 29.951 29.762 -0.119 0.000 1.402 97 H HN 0.131 nan 8.280 nan 0.000 0.566 98 L N 0.437 121.516 121.223 -0.240 0.000 2.628 98 L HA 0.028 4.364 4.340 -0.007 0.000 0.229 98 L C 0.607 177.157 176.870 -0.534 0.000 1.137 98 L CA -0.154 54.369 54.840 -0.530 0.000 0.909 98 L CB -0.093 41.816 42.059 -0.250 0.000 1.137 98 L HN 0.145 nan 8.230 nan 0.000 0.470 99 N N 0.561 119.082 118.700 -0.299 0.000 2.721 99 N HA -0.183 4.553 4.740 -0.007 0.000 0.249 99 N C -0.567 174.895 175.510 -0.079 0.000 1.072 99 N CA 0.313 53.274 53.050 -0.149 0.000 0.710 99 N CB -1.048 37.399 38.487 -0.067 0.000 0.993 99 N HN 0.045 nan 8.380 nan 0.000 0.547 100 V N 1.236 121.098 119.914 -0.086 0.000 2.372 100 V HA 0.245 4.361 4.120 -0.007 0.000 0.261 100 V C 1.499 177.573 176.094 -0.034 0.000 1.055 100 V CA 0.577 62.855 62.300 -0.035 0.000 0.930 100 V CB 0.902 32.712 31.823 -0.023 0.000 1.031 100 V HN 0.541 nan 8.190 nan 0.000 0.479 101 T N -1.282 113.260 114.554 -0.020 0.000 3.084 101 T HA 0.093 4.438 4.350 -0.007 0.000 0.270 101 T C 0.564 175.261 174.700 -0.005 0.000 1.008 101 T CA 0.189 62.278 62.100 -0.019 0.000 0.900 101 T CB -0.022 68.835 68.868 -0.019 0.000 1.084 101 T HN 0.651 nan 8.240 nan 0.000 0.538 102 D N 0.780 121.182 120.400 0.003 0.000 2.501 102 D HA 0.201 4.836 4.640 -0.007 0.000 0.224 102 D C 0.376 176.688 176.300 0.019 0.000 1.202 102 D CA -0.676 53.332 54.000 0.014 0.000 0.829 102 D CB -0.260 40.551 40.800 0.019 0.000 1.023 102 D HN 0.340 nan 8.370 nan 0.000 0.499 103 L N 1.149 122.381 121.223 0.015 0.000 2.513 103 L HA 0.267 4.603 4.340 -0.007 0.000 0.272 103 L C -0.159 176.720 176.870 0.016 0.000 1.187 103 L CA 0.581 55.432 54.840 0.019 0.000 0.895 103 L CB 0.222 42.293 42.059 0.020 0.000 1.147 103 L HN 0.045 nan 8.230 nan 0.000 0.483 104 K N 6.008 126.416 120.400 0.013 0.000 2.507 104 K HA 0.603 4.919 4.320 -0.007 0.000 0.251 104 K C -1.621 174.980 176.600 0.002 0.000 0.943 104 K CA -0.557 55.739 56.287 0.014 0.000 0.794 104 K CB 1.094 33.610 32.500 0.026 0.000 1.188 104 K HN 0.687 nan 8.250 nan 0.000 0.428 105 I N 2.945 123.521 120.570 0.011 0.000 2.498 105 I HA 0.317 4.483 4.170 -0.007 0.000 0.290 105 I C -0.774 175.349 176.117 0.010 0.000 1.032 105 I CA -0.764 60.543 61.300 0.012 0.000 1.073 105 I CB 2.452 40.469 38.000 0.029 0.000 1.251 105 I HN 0.544 nan 8.210 nan 0.000 0.426 106 T N 4.401 118.968 114.554 0.022 0.000 2.861 106 T HA 0.762 5.108 4.350 -0.007 0.000 0.287 106 T C -0.416 174.192 174.700 -0.153 0.000 1.003 106 T CA -0.610 61.438 62.100 -0.087 0.000 0.977 106 T CB 2.054 70.888 68.868 -0.057 0.000 0.996 106 T HN 0.667 nan 8.240 nan 0.000 0.448 107 A N 2.294 124.912 122.820 -0.337 0.000 2.350 107 A HA 0.934 5.250 4.320 -0.007 0.000 0.318 107 A C -1.822 175.413 177.584 -0.581 0.000 1.132 107 A CA -0.799 51.092 52.037 -0.245 0.000 0.811 107 A CB 1.048 19.996 19.000 -0.088 0.000 1.313 107 A HN 0.813 nan 8.150 nan 0.000 0.454 108 Y N -0.147 120.182 120.300 0.049 0.000 2.441 108 Y HA 0.321 4.867 4.550 -0.008 0.000 0.334 108 Y C -0.021 175.890 175.900 0.018 0.000 1.061 108 Y CA -0.694 57.424 58.100 0.029 0.000 1.032 108 Y CB 1.558 40.031 38.460 0.022 0.000 1.266 108 Y HN 0.723 nan 8.280 nan 0.000 0.441 109 E N 1.909 122.193 120.200 0.140 0.000 2.384 109 E HA 0.497 4.843 4.350 -0.007 0.000 0.266 109 E C -0.554 176.094 176.600 0.080 0.000 1.012 109 E CA -0.206 56.245 56.400 0.087 0.000 0.901 109 E CB 0.917 30.652 29.700 0.059 0.000 0.967 109 E HN 0.629 nan 8.360 nan 0.000 0.435 110 A N 2.550 125.392 122.820 0.037 0.000 2.337 110 A HA 0.633 4.949 4.320 -0.007 0.000 0.329 110 A C 0.312 177.891 177.584 -0.008 0.000 1.146 110 A CA -0.245 51.791 52.037 -0.003 0.000 0.800 110 A CB 1.450 20.416 19.000 -0.057 0.000 1.220 110 A HN 0.644 nan 8.150 nan 0.000 0.472 111 G N -0.023 108.768 108.800 -0.014 0.000 2.553 111 G HA2 0.526 4.482 3.960 -0.007 0.000 0.278 111 G HA3 0.526 4.482 3.960 -0.007 0.000 0.278 111 G C 0.367 175.254 174.900 -0.021 0.000 1.349 111 G CA 0.261 45.354 45.100 -0.013 0.000 1.037 111 G HN 1.255 nan 8.290 nan 0.000 0.508 112 E N -1.228 118.963 120.200 -0.016 0.000 2.415 112 E HA 0.488 4.834 4.350 -0.007 0.000 0.262 112 E C 0.724 177.310 176.600 -0.023 0.000 1.038 112 E CA -0.122 56.268 56.400 -0.017 0.000 0.921 112 E CB 0.174 29.868 29.700 -0.010 0.000 0.950 112 E HN 1.435 nan 8.360 nan 0.000 0.438 113 A N 1.529 124.334 122.820 -0.024 0.000 2.546 113 A HA 0.443 4.759 4.320 -0.007 0.000 0.243 113 A C 0.130 177.704 177.584 -0.017 0.000 1.063 113 A CA 0.102 52.125 52.037 -0.023 0.000 0.757 113 A CB -0.331 18.660 19.000 -0.015 0.000 0.991 113 A HN 0.708 nan 8.150 nan 0.000 0.503 114 I N 2.823 123.382 120.570 -0.018 0.000 2.328 114 I HA 0.124 4.290 4.170 -0.007 0.000 0.287 114 I C -0.286 175.825 176.117 -0.011 0.000 1.012 114 I CA -0.202 61.089 61.300 -0.015 0.000 1.195 114 I CB 1.055 39.044 38.000 -0.018 0.000 1.350 114 I HN 0.660 nan 8.210 nan 0.000 0.464 115 N N 7.131 125.826 118.700 -0.008 0.000 2.399 115 N HA 0.265 5.001 4.740 -0.007 0.000 0.259 115 N C -0.247 175.259 175.510 -0.006 0.000 1.160 115 N CA -0.311 52.736 53.050 -0.005 0.000 0.946 115 N CB 0.883 39.368 38.487 -0.003 0.000 1.156 115 N HN 0.382 nan 8.380 nan 0.000 0.489 118 G N 0.000 108.798 108.800 -0.003 0.000 5.446 118 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 118 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 118 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925