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 1r4c_1_C DATA FIRST_RESID 11 DATA SEQUENCE GGPMDASVEE EGVRRALDFA VGEYNKASND MYHSRALQVV RARKQIVAGV DATA SEQUENCE NYFLDVELGR TTcTKTQPNL DNcPFHDQPH LKRKAFcSFQ IYAVPWQGTM DATA SEQUENCE TLSKSTcQDA 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 11 G C 0.000 174.919 174.900 0.031 0.000 0.946 11 G CA 0.000 45.113 45.100 0.022 0.000 0.502 12 G N 1.585 110.408 108.800 0.039 0.000 2.711 12 G HA2 0.329 4.289 3.960 0.001 0.000 0.367 12 G HA3 0.329 4.289 3.960 0.001 0.000 0.367 12 G C -2.020 172.900 174.900 0.033 0.000 1.276 12 G CA 0.332 45.457 45.100 0.041 0.000 1.193 12 G HN 0.450 nan 8.290 nan 0.000 0.704 13 P HA 0.152 nan 4.420 nan 0.000 0.262 13 P C 0.416 177.727 177.300 0.020 0.000 1.199 13 P CA 0.380 63.496 63.100 0.027 0.000 0.763 13 P CB 0.377 32.093 31.700 0.026 0.000 0.790 14 M N 1.073 120.683 119.600 0.017 0.000 2.227 14 M HA 0.362 4.843 4.480 0.001 0.000 0.316 14 M C 0.251 176.558 176.300 0.012 0.000 1.144 14 M CA -0.275 55.032 55.300 0.013 0.000 1.121 14 M CB 0.666 33.273 32.600 0.010 0.000 1.440 14 M HN 0.147 nan 8.290 nan 0.000 0.473 15 D N 0.524 120.930 120.400 0.009 0.000 2.360 15 D HA 0.524 5.164 4.640 0.001 0.000 0.242 15 D C -1.290 175.015 176.300 0.008 0.000 1.184 15 D CA 0.369 54.374 54.000 0.008 0.000 0.930 15 D CB 1.344 42.148 40.800 0.007 0.000 1.161 15 D HN 0.765 nan 8.370 nan 0.000 0.447 16 A N 0.775 123.600 122.820 0.008 0.000 2.572 16 A HA 0.537 4.858 4.320 0.001 0.000 0.295 16 A C -0.867 176.722 177.584 0.008 0.000 1.072 16 A CA -0.571 51.471 52.037 0.008 0.000 0.691 16 A CB 1.521 20.528 19.000 0.011 0.000 1.291 16 A HN 0.510 nan 8.150 nan 0.000 0.404 17 S N -0.060 115.645 115.700 0.008 0.000 2.566 17 S HA 0.530 5.000 4.470 0.001 0.000 0.298 17 S C 0.953 175.558 174.600 0.009 0.000 1.083 17 S CA -0.028 58.177 58.200 0.007 0.000 0.978 17 S CB 1.080 64.283 63.200 0.006 0.000 1.073 17 S HN 2.025 nan 8.310 nan 0.000 0.491 18 V N -0.790 119.129 119.914 0.008 0.000 2.688 18 V HA -0.099 4.022 4.120 0.001 0.000 0.256 18 V C 1.929 178.030 176.094 0.011 0.000 1.084 18 V CA 2.190 64.497 62.300 0.011 0.000 1.103 18 V CB -1.303 30.526 31.823 0.009 0.000 0.688 18 V HN 1.038 nan 8.190 nan 0.000 0.480 19 E N 0.602 120.807 120.200 0.009 0.000 2.347 19 E HA -0.084 4.266 4.350 0.001 0.000 0.196 19 E C 0.976 177.582 176.600 0.009 0.000 1.008 19 E CA 0.196 56.602 56.400 0.009 0.000 0.852 19 E CB 0.025 29.729 29.700 0.007 0.000 0.783 19 E HN 0.846 nan 8.360 nan 0.000 0.505 20 E N 0.733 120.938 120.200 0.009 0.000 2.373 20 E HA -0.039 4.312 4.350 0.001 0.000 0.267 20 E C 0.533 177.139 176.600 0.011 0.000 1.032 20 E CA -0.154 56.252 56.400 0.009 0.000 0.889 20 E CB 1.134 30.839 29.700 0.008 0.000 0.984 20 E HN 0.197 nan 8.360 nan 0.000 0.425 21 E N 2.519 122.724 120.200 0.009 0.000 2.038 21 E HA -0.205 4.146 4.350 0.001 0.000 0.195 21 E C 1.914 178.521 176.600 0.012 0.000 1.000 21 E CA 1.440 57.846 56.400 0.011 0.000 0.803 21 E CB -0.189 29.515 29.700 0.008 0.000 0.750 21 E HN 0.776 nan 8.360 nan 0.000 0.448 22 G N 0.489 109.294 108.800 0.007 0.000 2.476 22 G HA2 -0.278 3.683 3.960 0.001 0.000 0.218 22 G HA3 -0.278 3.683 3.960 0.001 0.000 0.218 22 G C 1.664 176.573 174.900 0.014 0.000 1.164 22 G CA 1.166 46.269 45.100 0.005 0.000 0.768 22 G HN 0.254 nan 8.290 nan 0.000 0.560 23 V N 0.728 120.652 119.914 0.016 0.000 2.295 23 V HA -0.185 3.936 4.120 0.001 0.000 0.246 23 V C 2.787 178.900 176.094 0.031 0.000 1.049 23 V CA 2.228 64.541 62.300 0.023 0.000 1.024 23 V CB -0.519 31.314 31.823 0.018 0.000 0.648 23 V HN 0.432 nan 8.190 nan 0.000 0.447 24 R N 0.019 120.536 120.500 0.028 0.000 2.081 24 R HA -0.170 4.171 4.340 0.001 0.000 0.235 24 R C 2.534 178.864 176.300 0.050 0.000 1.131 24 R CA 1.688 57.809 56.100 0.035 0.000 0.960 24 R CB -0.155 30.161 30.300 0.028 0.000 0.856 24 R HN 0.462 nan 8.270 nan 0.000 0.436 25 R N -0.208 120.319 120.500 0.046 0.000 2.075 25 R HA -0.025 4.316 4.340 0.001 0.000 0.232 25 R C 2.387 178.747 176.300 0.100 0.000 1.126 25 R CA 1.219 57.356 56.100 0.062 0.000 0.963 25 R CB -0.327 29.993 30.300 0.033 0.000 0.858 25 R HN 0.240 nan 8.270 nan 0.000 0.435 26 A N 1.530 124.397 122.820 0.078 0.000 1.902 26 A HA -0.165 4.156 4.320 0.001 0.000 0.217 26 A C 2.111 179.796 177.584 0.168 0.000 1.181 26 A CA 1.116 53.225 52.037 0.120 0.000 0.623 26 A CB -0.471 18.571 19.000 0.069 0.000 0.818 26 A HN 0.238 nan 8.150 nan 0.000 0.443 27 L N 0.151 121.436 121.223 0.103 0.000 2.017 27 L HA -0.174 4.167 4.340 0.001 0.000 0.208 27 L C 1.678 178.599 176.870 0.085 0.000 1.073 27 L CA 2.627 57.513 54.840 0.076 0.000 0.745 27 L CB -0.715 41.371 42.059 0.045 0.000 0.894 27 L HN 0.338 nan 8.230 nan 0.000 0.432 28 D N -0.878 119.583 120.400 0.102 0.000 2.117 28 D HA -0.241 4.400 4.640 0.001 0.000 0.197 28 D C 2.043 178.422 176.300 0.131 0.000 0.987 28 D CA 1.630 55.692 54.000 0.103 0.000 0.829 28 D CB -0.384 40.477 40.800 0.102 0.000 0.961 28 D HN 0.432 nan 8.370 nan 0.000 0.460 29 F N 1.677 121.648 119.950 0.034 0.000 2.126 29 F HA -0.176 4.352 4.527 0.002 0.000 0.299 29 F C 2.132 177.959 175.800 0.044 0.000 1.096 29 F CA 1.606 59.628 58.000 0.037 0.000 1.255 29 F CB -0.189 38.828 39.000 0.027 0.000 0.997 29 F HN -0.065 nan 8.300 nan 0.000 0.479 30 A N -0.146 122.687 122.820 0.023 0.000 1.872 30 A HA -0.069 4.252 4.320 0.001 0.000 0.214 30 A C 2.294 179.824 177.584 -0.091 0.000 1.187 30 A CA 1.722 53.711 52.037 -0.080 0.000 0.614 30 A CB -1.350 17.680 19.000 0.049 0.000 0.826 30 A HN 0.250 nan 8.150 nan 0.000 0.442 31 V N 0.202 120.093 119.914 -0.038 0.000 2.332 31 V HA -0.216 3.905 4.120 0.001 0.000 0.248 31 V C 2.809 178.911 176.094 0.013 0.000 1.055 31 V CA 1.995 64.286 62.300 -0.015 0.000 1.038 31 V CB -1.546 30.271 31.823 -0.010 0.000 0.651 31 V HN 0.614 nan 8.190 nan 0.000 0.450 32 G N -0.602 108.176 108.800 -0.036 0.000 2.459 32 G HA2 -0.311 3.649 3.960 0.001 0.000 0.217 32 G HA3 -0.311 3.649 3.960 0.001 0.000 0.217 32 G C 1.500 176.330 174.900 -0.117 0.000 1.183 32 G CA 1.075 46.148 45.100 -0.046 0.000 0.776 32 G HN 0.493 nan 8.290 nan 0.000 0.552 33 E N -0.481 119.549 120.200 -0.283 0.000 2.110 33 E HA -0.125 4.225 4.350 0.001 0.000 0.193 33 E C 2.001 178.540 176.600 -0.102 0.000 0.988 33 E CA 0.773 57.011 56.400 -0.270 0.000 0.804 33 E CB -0.448 28.957 29.700 -0.491 0.000 0.745 33 E HN 0.562 nan 8.360 nan 0.000 0.458 34 Y N 0.984 121.187 120.300 -0.162 0.000 2.145 34 Y HA -0.220 4.333 4.550 0.004 0.000 0.286 34 Y C 1.867 177.712 175.900 -0.090 0.000 1.145 34 Y CA 1.928 59.964 58.100 -0.107 0.000 1.148 34 Y CB -0.197 38.204 38.460 -0.098 0.000 0.981 34 Y HN 0.075 nan 8.280 nan 0.000 0.507 35 N N 0.715 119.414 118.700 -0.002 0.000 2.120 35 N HA -0.218 4.523 4.740 0.001 0.000 0.188 35 N C 1.902 177.349 175.510 -0.106 0.000 1.024 35 N CA 1.683 54.690 53.050 -0.072 0.000 0.852 35 N CB -0.423 38.073 38.487 0.015 0.000 1.003 35 N HN 0.439 nan 8.380 nan 0.000 0.424 36 K N 1.013 121.365 120.400 -0.080 0.000 2.103 36 K HA -0.039 4.282 4.320 0.001 0.000 0.207 36 K C 1.773 178.312 176.600 -0.103 0.000 1.048 36 K CA 1.390 57.633 56.287 -0.073 0.000 0.930 36 K CB -0.042 32.420 32.500 -0.063 0.000 0.716 36 K HN 0.086 nan 8.250 nan 0.000 0.444 37 A N 0.862 123.594 122.820 -0.147 0.000 2.123 37 A HA 0.024 4.344 4.320 0.001 0.000 0.214 37 A C 1.038 178.505 177.584 -0.195 0.000 1.152 37 A CA 0.615 52.562 52.037 -0.151 0.000 0.728 37 A CB -0.329 18.584 19.000 -0.145 0.000 0.814 37 A HN 0.487 nan 8.150 nan 0.000 0.464 38 S N -0.495 115.040 115.700 -0.276 0.000 2.592 38 S HA 0.133 4.603 4.470 0.001 0.000 0.271 38 S C 0.239 174.751 174.600 -0.147 0.000 1.326 38 S CA -0.224 57.813 58.200 -0.272 0.000 1.024 38 S CB 0.564 63.544 63.200 -0.367 0.000 0.921 38 S HN 0.423 nan 8.310 nan 0.000 0.527 39 N N 0.750 119.384 118.700 -0.110 0.000 2.378 39 N HA 0.045 4.785 4.740 0.001 0.000 0.243 39 N C -0.949 174.528 175.510 -0.054 0.000 1.137 39 N CA -0.183 52.825 53.050 -0.071 0.000 0.862 39 N CB 0.057 38.513 38.487 -0.053 0.000 1.116 39 N HN 0.624 nan 8.380 nan 0.000 0.499 40 D N 1.459 121.826 120.400 -0.055 0.000 2.225 40 D HA 0.032 4.672 4.640 0.001 0.000 0.248 40 D C 1.520 177.800 176.300 -0.032 0.000 1.096 40 D CA -0.417 53.577 54.000 -0.011 0.000 0.863 40 D CB 1.208 42.027 40.800 0.031 0.000 1.156 40 D HN 0.243 nan 8.370 nan 0.000 0.450 41 M N 1.859 121.405 119.600 -0.090 0.000 2.476 41 M HA 0.009 4.490 4.480 0.001 0.000 0.262 41 M C -0.388 175.781 176.300 -0.218 0.000 1.079 41 M CA 0.600 55.782 55.300 -0.196 0.000 1.104 41 M CB -0.035 32.383 32.600 -0.303 0.000 1.409 41 M HN 0.106 nan 8.290 nan 0.000 0.467 42 Y N 0.982 121.297 120.300 0.026 0.000 2.320 42 Y HA 0.345 4.894 4.550 -0.001 0.000 0.324 42 Y C 0.166 176.112 175.900 0.075 0.000 1.190 42 Y CA -0.844 57.287 58.100 0.053 0.000 1.215 42 Y CB 0.367 38.852 38.460 0.042 0.000 1.221 42 Y HN 0.134 nan 8.280 nan 0.000 0.486 43 H N 0.743 119.932 119.070 0.199 0.000 2.683 43 H HA 0.370 4.927 4.556 0.002 0.000 0.339 43 H C -0.672 174.733 175.328 0.129 0.000 1.081 43 H CA 0.078 56.201 56.048 0.126 0.000 1.432 43 H CB 0.659 30.475 29.762 0.091 0.000 1.462 43 H HN 0.576 nan 8.280 nan 0.000 0.557 44 S N 4.191 119.658 115.700 -0.389 0.000 2.549 44 S HA 0.524 4.994 4.470 0.001 0.000 0.297 44 S C -0.647 173.710 174.600 -0.404 0.000 1.115 44 S CA -0.945 57.120 58.200 -0.225 0.000 1.059 44 S CB 0.947 64.147 63.200 -0.001 0.000 1.046 44 S HN 0.813 nan 8.310 nan 0.000 0.506 45 R N 0.432 120.850 120.500 -0.137 0.000 2.836 45 R HA 0.808 5.148 4.340 0.001 0.000 0.269 45 R C -0.935 175.339 176.300 -0.044 0.000 1.010 45 R CA -1.063 55.007 56.100 -0.049 0.000 0.930 45 R CB 1.006 31.378 30.300 0.120 0.000 1.218 45 R HN 0.551 nan 8.270 nan 0.000 0.473 46 A N 2.299 125.100 122.820 -0.031 0.000 2.524 46 A HA 0.154 4.475 4.320 0.001 0.000 0.250 46 A C 0.674 178.245 177.584 -0.023 0.000 1.078 46 A CA -0.343 51.670 52.037 -0.040 0.000 0.761 46 A CB -0.078 18.907 19.000 -0.026 0.000 1.012 46 A HN 0.784 nan 8.150 nan 0.000 0.500 47 L N 0.976 122.179 121.223 -0.033 0.000 2.168 47 L HA 0.103 4.443 4.340 0.001 0.000 0.203 47 L C 1.283 178.142 176.870 -0.018 0.000 1.078 47 L CA 1.167 55.994 54.840 -0.022 0.000 0.780 47 L CB -0.030 42.013 42.059 -0.027 0.000 0.939 47 L HN 0.962 nan 8.230 nan 0.000 0.451 48 Q N -1.237 118.548 119.800 -0.025 0.000 2.527 48 Q HA 0.332 4.672 4.340 0.001 0.000 0.280 48 Q C -1.788 174.198 176.000 -0.022 0.000 0.977 48 Q CA -0.704 55.087 55.803 -0.019 0.000 0.837 48 Q CB 2.212 30.940 28.738 -0.016 0.000 1.454 48 Q HN -0.198 nan 8.270 nan 0.000 0.387 49 V N 3.289 123.194 119.914 -0.015 0.000 2.333 49 V HA 0.169 4.290 4.120 0.001 0.000 0.274 49 V C 0.708 176.795 176.094 -0.012 0.000 1.028 49 V CA -0.325 61.967 62.300 -0.014 0.000 0.851 49 V CB 1.157 32.976 31.823 -0.007 0.000 1.000 49 V HN 0.819 nan 8.190 nan 0.000 0.456 50 V N 4.710 124.615 119.914 -0.014 0.000 2.788 50 V HA 0.195 4.316 4.120 0.001 0.000 0.251 50 V C 0.900 176.990 176.094 -0.007 0.000 1.068 50 V CA 1.053 63.346 62.300 -0.011 0.000 1.090 50 V CB -0.249 31.566 31.823 -0.014 0.000 0.710 50 V HN 0.853 nan 8.190 nan 0.000 0.467 51 R N -0.462 120.035 120.500 -0.006 0.000 2.633 51 R HA 0.575 4.915 4.340 0.001 0.000 0.256 51 R C -1.936 174.365 176.300 0.001 0.000 1.131 51 R CA 0.087 56.186 56.100 -0.001 0.000 0.994 51 R CB 1.618 31.917 30.300 -0.001 0.000 1.261 51 R HN 0.125 nan 8.270 nan 0.000 0.446 52 A N 4.726 127.549 122.820 0.004 0.000 2.385 52 A HA 0.716 5.037 4.320 0.001 0.000 0.290 52 A C -1.150 176.440 177.584 0.010 0.000 1.094 52 A CA -0.844 51.198 52.037 0.008 0.000 0.729 52 A CB 1.315 20.320 19.000 0.008 0.000 1.194 52 A HN 0.560 nan 8.150 nan 0.000 0.442 53 R N 1.377 121.884 120.500 0.012 0.000 2.854 53 R HA 0.679 5.019 4.340 0.001 0.000 0.271 53 R C -0.828 175.482 176.300 0.017 0.000 0.994 53 R CA -0.580 55.529 56.100 0.014 0.000 0.945 53 R CB 2.447 32.756 30.300 0.015 0.000 1.194 53 R HN 0.941 nan 8.270 nan 0.000 0.476 54 K N 0.107 120.517 120.400 0.017 0.000 2.482 54 K HA 0.522 4.843 4.320 0.001 0.000 0.257 54 K C -1.206 175.407 176.600 0.022 0.000 0.969 54 K CA -0.951 55.347 56.287 0.019 0.000 0.842 54 K CB 2.859 35.368 32.500 0.015 0.000 1.359 54 K HN 0.454 nan 8.250 nan 0.000 0.441 55 Q N 2.049 121.865 119.800 0.026 0.000 2.327 55 Q HA 0.350 4.691 4.340 0.001 0.000 0.265 55 Q C -1.845 174.179 176.000 0.039 0.000 0.993 55 Q CA -0.725 55.098 55.803 0.034 0.000 0.885 55 Q CB 2.222 30.986 28.738 0.044 0.000 1.379 55 Q HN 0.820 nan 8.270 nan 0.000 0.408 56 I N 4.495 125.088 120.570 0.037 0.000 2.396 56 I HA 0.567 4.738 4.170 0.001 0.000 0.292 56 I C -0.827 175.333 176.117 0.071 0.000 0.999 56 I CA -0.599 60.727 61.300 0.043 0.000 1.310 56 I CB 0.956 38.972 38.000 0.027 0.000 1.404 56 I HN 0.502 nan 8.210 nan 0.000 0.496 57 V N 4.237 124.211 119.914 0.101 0.000 3.007 57 V HA 0.998 5.118 4.120 0.001 0.000 0.311 57 V C -0.653 175.565 176.094 0.207 0.000 1.120 57 V CA -0.473 61.928 62.300 0.169 0.000 0.980 57 V CB 1.250 33.190 31.823 0.195 0.000 1.033 57 V HN 0.907 nan 8.190 nan 0.000 0.429 58 A N 1.388 124.387 122.820 0.299 0.000 2.498 58 A HA 1.101 5.421 4.320 0.001 0.000 0.298 58 A C -0.016 177.820 177.584 0.420 0.000 1.075 58 A CA -0.127 52.098 52.037 0.314 0.000 0.714 58 A CB 1.812 20.942 19.000 0.217 0.000 1.299 58 A HN 2.348 nan 8.150 nan 0.000 0.407 59 G N -1.147 107.796 108.800 0.238 0.000 2.606 59 G HA2 0.586 4.546 3.960 0.001 0.000 0.300 59 G HA3 0.586 4.546 3.960 0.001 0.000 0.300 59 G C -1.935 172.879 174.900 -0.143 0.000 1.360 59 G CA -0.300 44.716 45.100 -0.140 0.000 0.783 59 G HN 1.238 nan 8.290 nan 0.000 0.484 60 V N 1.309 120.994 119.914 -0.382 0.000 2.444 60 V HA 0.435 4.555 4.120 0.001 0.000 0.294 60 V C -0.785 175.008 176.094 -0.501 0.000 1.022 60 V CA -1.239 60.829 62.300 -0.386 0.000 0.850 60 V CB 1.566 33.104 31.823 -0.475 0.000 0.992 60 V HN 0.583 nan 8.190 nan 0.000 0.426 61 N N 2.958 121.413 118.700 -0.409 0.000 2.472 61 N HA 0.409 5.150 4.740 0.001 0.000 0.277 61 N C -1.147 173.876 175.510 -0.812 0.000 1.081 61 N CA -0.086 52.645 53.050 -0.532 0.000 0.973 61 N CB 0.944 39.096 38.487 -0.558 0.000 1.105 61 N HN 0.530 nan 8.380 nan 0.000 0.470 62 Y N 1.800 121.827 120.300 -0.454 0.000 2.328 62 Y HA 0.392 4.942 4.550 -0.000 0.000 0.337 62 Y C -0.427 175.241 175.900 -0.387 0.000 0.966 62 Y CA -0.686 57.234 58.100 -0.301 0.000 1.136 62 Y CB 0.704 39.082 38.460 -0.137 0.000 1.170 62 Y HN 0.322 nan 8.280 nan 0.000 0.470 63 F N 4.642 124.714 119.950 0.203 0.000 2.332 63 F HA 0.482 5.009 4.527 -0.000 0.000 0.368 63 F C -0.586 175.309 175.800 0.158 0.000 1.110 63 F CA -0.749 57.343 58.000 0.155 0.000 1.087 63 F CB 0.610 39.669 39.000 0.097 0.000 1.235 63 F HN 0.187 nan 8.300 nan 0.000 0.470 64 L N 4.142 125.548 121.223 0.306 0.000 2.298 64 L HA 0.442 4.783 4.340 0.001 0.000 0.284 64 L C -0.671 176.311 176.870 0.188 0.000 1.013 64 L CA -0.672 54.314 54.840 0.243 0.000 0.824 64 L CB 1.391 43.602 42.059 0.255 0.000 1.221 64 L HN 0.441 nan 8.230 nan 0.000 0.418 65 D N 3.863 124.343 120.400 0.134 0.000 2.317 65 D HA 0.400 5.040 4.640 0.001 0.000 0.234 65 D C -0.644 175.700 176.300 0.072 0.000 1.112 65 D CA -0.074 53.971 54.000 0.074 0.000 0.840 65 D CB 2.863 43.711 40.800 0.079 0.000 1.078 65 D HN 0.078 nan 8.370 nan 0.000 0.486 66 V N 2.287 122.214 119.914 0.022 0.000 2.577 66 V HA 0.162 4.283 4.120 0.001 0.000 0.303 66 V C 0.097 176.124 176.094 -0.111 0.000 1.042 66 V CA -0.920 61.392 62.300 0.019 0.000 0.872 66 V CB 2.339 34.250 31.823 0.147 0.000 0.998 66 V HN 0.439 nan 8.190 nan 0.000 0.423 67 E N 4.978 125.049 120.200 -0.216 0.000 2.152 67 E HA 0.503 4.854 4.350 0.001 0.000 0.285 67 E C -1.218 175.189 176.600 -0.322 0.000 1.043 67 E CA -0.360 55.715 56.400 -0.541 0.000 0.839 67 E CB 0.811 30.096 29.700 -0.691 0.000 1.069 67 E HN 0.585 nan 8.360 nan 0.000 0.399 68 L N 3.267 124.323 121.223 -0.277 0.000 2.334 68 L HA 0.690 5.031 4.340 0.001 0.000 0.272 68 L C 0.512 177.282 176.870 -0.167 0.000 1.020 68 L CA -0.888 53.885 54.840 -0.112 0.000 0.812 68 L CB 1.913 43.979 42.059 0.012 0.000 1.264 68 L HN 0.644 nan 8.230 nan 0.000 0.439 69 G N 0.530 109.301 108.800 -0.047 0.000 2.620 69 G HA2 0.480 4.441 3.960 0.001 0.000 0.301 69 G HA3 0.480 4.441 3.960 0.001 0.000 0.301 69 G C -1.388 173.679 174.900 0.278 0.000 1.347 69 G CA -0.692 44.386 45.100 -0.037 0.000 0.971 69 G HN 0.501 nan 8.290 nan 0.000 0.488 70 R N 0.693 121.317 120.500 0.206 0.000 2.316 70 R HA 0.387 4.728 4.340 0.001 0.000 0.314 70 R C 0.905 177.265 176.300 0.101 0.000 1.069 70 R CA 0.022 56.225 56.100 0.172 0.000 0.959 70 R CB 0.371 30.799 30.300 0.213 0.000 0.987 70 R HN 0.660 nan 8.270 nan 0.000 0.446 71 T N -0.216 114.287 114.554 -0.086 0.000 2.881 71 T HA 0.108 4.459 4.350 0.001 0.000 0.278 71 T C 1.368 175.703 174.700 -0.608 0.000 0.982 71 T CA -0.291 61.625 62.100 -0.306 0.000 0.989 71 T CB 1.583 70.263 68.868 -0.313 0.000 1.058 71 T HN 0.640 nan 8.240 nan 0.000 0.529 72 T N -2.005 112.232 114.554 -0.528 0.000 3.118 72 T HA 0.116 4.467 4.350 0.001 0.000 0.260 72 T C 0.876 175.471 174.700 -0.176 0.000 1.139 72 T CA -0.279 61.580 62.100 -0.402 0.000 1.085 72 T CB -0.961 67.833 68.868 -0.124 0.000 0.934 72 T HN 0.620 nan 8.240 nan 0.000 0.518 73 c N 4.000 122.496 118.600 -0.174 0.000 2.514 73 c HA 0.572 5.142 4.570 0.001 0.000 0.392 73 c C 1.457 175.504 174.090 -0.072 0.000 1.294 73 c CA -0.964 55.304 56.329 -0.102 0.000 1.957 73 c CB 0.041 42.487 42.510 -0.107 0.000 2.541 73 c HN 0.682 nan 8.230 nan 0.000 0.569 74 T N 0.762 115.295 114.554 -0.035 0.000 2.828 74 T HA 0.210 4.561 4.350 0.001 0.000 0.290 74 T C 0.769 175.456 174.700 -0.022 0.000 1.019 74 T CA -0.542 61.550 62.100 -0.015 0.000 1.031 74 T CB 0.663 69.531 68.868 0.001 0.000 1.001 74 T HN 0.687 nan 8.240 nan 0.000 0.531 75 K N 0.266 120.658 120.400 -0.013 0.000 2.515 75 K HA -0.011 4.309 4.320 0.001 0.000 0.196 75 K C 1.511 178.101 176.600 -0.016 0.000 1.038 75 K CA 0.959 57.236 56.287 -0.016 0.000 0.967 75 K CB -0.245 32.250 32.500 -0.008 0.000 0.780 75 K HN 0.850 nan 8.250 nan 0.000 0.483 76 T N -1.083 113.463 114.554 -0.013 0.000 3.264 76 T HA 0.080 4.431 4.350 0.001 0.000 0.257 76 T C -0.095 174.596 174.700 -0.016 0.000 0.976 76 T CA -0.710 61.383 62.100 -0.012 0.000 0.908 76 T CB -0.239 68.625 68.868 -0.006 0.000 1.082 76 T HN 0.202 nan 8.240 nan 0.000 0.567 77 Q N -1.054 118.732 119.800 -0.023 0.000 2.418 77 Q HA 0.568 4.909 4.340 0.001 0.000 0.282 77 Q C -2.457 173.522 176.000 -0.034 0.000 1.044 77 Q CA -2.002 53.785 55.803 -0.027 0.000 0.813 77 Q CB 0.864 29.585 28.738 -0.028 0.000 1.428 77 Q HN -0.117 nan 8.270 nan 0.000 0.402 78 P HA -0.168 nan 4.420 nan 0.000 0.203 78 P C -0.490 176.782 177.300 -0.045 0.000 1.087 78 P CA 1.167 64.245 63.100 -0.036 0.000 0.952 78 P CB 0.031 31.711 31.700 -0.032 0.000 0.758 79 N N 0.650 119.319 118.700 -0.051 0.000 2.414 79 N HA 0.103 4.843 4.740 0.001 0.000 0.256 79 N C 1.007 176.469 175.510 -0.080 0.000 1.029 79 N CA -0.126 52.888 53.050 -0.060 0.000 0.948 79 N CB 1.041 39.494 38.487 -0.056 0.000 1.102 79 N HN 0.155 nan 8.380 nan 0.000 0.496 80 L N -0.526 120.647 121.223 -0.083 0.000 2.552 80 L HA 0.165 4.506 4.340 0.001 0.000 0.227 80 L C 0.845 177.649 176.870 -0.110 0.000 1.146 80 L CA 0.901 55.675 54.840 -0.110 0.000 0.858 80 L CB -0.071 41.928 42.059 -0.100 0.000 0.969 80 L HN 0.171 nan 8.230 nan 0.000 0.451 81 D N 1.134 121.484 120.400 -0.083 0.000 2.178 81 D HA -0.134 4.507 4.640 0.001 0.000 0.202 81 D C 0.513 176.766 176.300 -0.079 0.000 0.974 81 D CA 1.211 55.168 54.000 -0.071 0.000 0.841 81 D CB 0.061 40.828 40.800 -0.054 0.000 0.953 81 D HN 0.449 nan 8.370 nan 0.000 0.478 82 N N -0.471 118.177 118.700 -0.086 0.000 2.727 82 N HA 0.199 4.940 4.740 0.001 0.000 0.252 82 N C -2.015 173.424 175.510 -0.118 0.000 1.283 82 N CA -0.330 52.663 53.050 -0.095 0.000 0.782 82 N CB 0.466 38.912 38.487 -0.068 0.000 1.199 82 N HN -0.149 nan 8.380 nan 0.000 0.520 83 c N 3.728 122.224 118.600 -0.174 0.000 2.534 83 c HA 0.498 5.069 4.570 0.001 0.000 0.309 83 c C -2.208 171.689 174.090 -0.322 0.000 1.072 83 c CA -1.223 54.977 56.329 -0.215 0.000 1.441 83 c CB 0.477 42.855 42.510 -0.219 0.000 1.906 83 c HN 0.546 nan 8.230 nan 0.000 0.429 84 P HA 0.165 nan 4.420 nan 0.000 0.269 84 P C -0.376 176.757 177.300 -0.277 0.000 1.209 84 P CA -0.052 62.908 63.100 -0.232 0.000 0.776 84 P CB 0.326 31.973 31.700 -0.088 0.000 0.876 85 F N 0.791 120.711 119.950 -0.051 0.000 2.518 85 F HA 0.092 4.619 4.527 -0.000 0.000 0.359 85 F C 1.693 177.488 175.800 -0.007 0.000 1.118 85 F CA 0.344 58.314 58.000 -0.050 0.000 1.287 85 F CB -0.388 38.600 39.000 -0.020 0.000 1.132 85 F HN 0.356 nan 8.300 nan 0.000 0.587 86 H N 1.243 120.428 119.070 0.192 0.000 2.972 86 H HA -0.061 4.495 4.556 0.000 0.000 0.343 86 H C 0.395 175.781 175.328 0.097 0.000 1.054 86 H CA 0.388 56.500 56.048 0.107 0.000 1.412 86 H CB 0.720 30.532 29.762 0.085 0.000 1.385 86 H HN 0.675 nan 8.280 nan 0.000 0.600 87 D N 0.637 121.167 120.400 0.216 0.000 2.469 87 D HA -0.063 4.577 4.640 0.001 0.000 0.240 87 D C -0.013 176.320 176.300 0.055 0.000 1.087 87 D CA -0.152 53.917 54.000 0.114 0.000 0.876 87 D CB 0.430 41.285 40.800 0.092 0.000 1.160 87 D HN 0.681 nan 8.370 nan 0.000 0.497 88 Q N 0.519 120.341 119.800 0.036 0.000 2.352 88 Q HA 0.199 4.539 4.340 0.001 0.000 0.260 88 Q C -1.915 174.053 176.000 -0.054 0.000 0.976 88 Q CA -1.353 54.444 55.803 -0.010 0.000 0.881 88 Q CB 1.135 29.867 28.738 -0.010 0.000 1.235 88 Q HN -0.091 nan 8.270 nan 0.000 0.419 89 P HA -0.205 nan 4.420 nan 0.000 0.217 89 P C 0.163 177.268 177.300 -0.325 0.000 1.158 89 P CA 1.776 64.737 63.100 -0.232 0.000 0.887 89 P CB 0.033 31.547 31.700 -0.309 0.000 0.792 90 H N -2.657 116.386 119.070 -0.045 0.000 2.526 90 H HA 0.224 4.781 4.556 0.000 0.000 0.274 90 H C 1.447 176.728 175.328 -0.080 0.000 0.999 90 H CA 0.234 56.254 56.048 -0.046 0.000 1.157 90 H CB -0.445 29.294 29.762 -0.038 0.000 1.407 90 H HN 0.112 nan 8.280 nan 0.000 0.568 91 L N 0.396 121.576 121.223 -0.072 0.000 2.638 91 L HA 0.122 4.463 4.340 0.001 0.000 0.232 91 L C 0.719 177.540 176.870 -0.082 0.000 1.099 91 L CA -0.154 54.549 54.840 -0.229 0.000 0.883 91 L CB 0.147 41.778 42.059 -0.714 0.000 1.136 91 L HN 0.144 nan 8.230 nan 0.000 0.492 92 K N 1.869 122.260 120.400 -0.015 0.000 2.322 92 K HA 0.353 4.674 4.320 0.001 0.000 0.283 92 K C -0.636 175.999 176.600 0.058 0.000 1.042 92 K CA -0.218 56.108 56.287 0.065 0.000 0.958 92 K CB 1.157 33.674 32.500 0.028 0.000 0.984 92 K HN -0.043 nan 8.250 nan 0.000 0.473 93 R N 3.141 123.690 120.500 0.081 0.000 2.548 93 R HA 0.309 4.650 4.340 0.001 0.000 0.280 93 R C -1.107 175.207 176.300 0.023 0.000 1.061 93 R CA -0.772 55.362 56.100 0.058 0.000 0.915 93 R CB 2.133 32.479 30.300 0.077 0.000 1.210 93 R HN 0.712 nan 8.270 nan 0.000 0.442 94 K N 1.131 121.535 120.400 0.007 0.000 2.324 94 K HA 0.784 5.105 4.320 0.001 0.000 0.253 94 K C -0.990 175.596 176.600 -0.022 0.000 0.932 94 K CA -0.682 55.566 56.287 -0.065 0.000 0.799 94 K CB 2.656 35.122 32.500 -0.058 0.000 1.154 94 K HN 0.656 nan 8.250 nan 0.000 0.425 95 A N 2.806 125.546 122.820 -0.133 0.000 2.374 95 A HA 0.663 4.983 4.320 0.001 0.000 0.305 95 A C -1.486 175.969 177.584 -0.216 0.000 1.053 95 A CA -0.684 51.330 52.037 -0.038 0.000 0.726 95 A CB 0.469 19.468 19.000 -0.002 0.000 1.229 95 A HN 0.562 nan 8.150 nan 0.000 0.431 96 F N 1.536 121.454 119.950 -0.052 0.000 2.371 96 F HA 0.465 4.992 4.527 -0.000 0.000 0.363 96 F C 0.344 176.067 175.800 -0.128 0.000 1.122 96 F CA -0.468 57.487 58.000 -0.074 0.000 1.129 96 F CB 1.189 40.153 39.000 -0.059 0.000 1.173 96 F HN 0.512 nan 8.300 nan 0.000 0.489 97 c N 1.451 119.971 118.600 -0.134 0.000 2.435 97 c HA 0.708 5.278 4.570 0.001 0.000 0.333 97 c C -0.036 173.781 174.090 -0.455 0.000 1.202 97 c CA -0.840 55.250 56.329 -0.398 0.000 1.830 97 c CB 1.457 43.505 42.510 -0.770 0.000 2.326 97 c HN 0.771 nan 8.230 nan 0.000 0.507 98 S N 1.586 117.014 115.700 -0.453 0.000 2.530 98 S HA 0.699 5.170 4.470 0.001 0.000 0.322 98 S C -1.071 173.375 174.600 -0.256 0.000 1.085 98 S CA -0.258 57.798 58.200 -0.239 0.000 1.096 98 S CB 0.203 63.367 63.200 -0.060 0.000 0.988 98 S HN 0.489 nan 8.310 nan 0.000 0.466 99 F N 2.018 122.032 119.950 0.107 0.000 2.495 99 F HA 0.513 5.040 4.527 -0.001 0.000 0.327 99 F C 0.360 176.225 175.800 0.109 0.000 1.103 99 F CA -0.866 57.188 58.000 0.089 0.000 0.949 99 F CB 1.564 40.598 39.000 0.057 0.000 1.142 99 F HN 0.405 nan 8.300 nan 0.000 0.457 100 Q N 3.640 123.608 119.800 0.280 0.000 2.357 100 Q HA 0.630 4.971 4.340 0.001 0.000 0.266 100 Q C -1.687 174.356 176.000 0.072 0.000 1.021 100 Q CA -0.645 55.231 55.803 0.122 0.000 0.784 100 Q CB 1.063 29.894 28.738 0.156 0.000 1.243 100 Q HN 0.644 nan 8.270 nan 0.000 0.465 101 I N 3.928 124.512 120.570 0.023 0.000 2.354 101 I HA 0.223 4.393 4.170 0.001 0.000 0.292 101 I C -0.957 175.189 176.117 0.048 0.000 0.989 101 I CA -0.651 60.681 61.300 0.052 0.000 1.188 101 I CB 1.056 39.090 38.000 0.057 0.000 1.342 101 I HN 0.528 nan 8.210 nan 0.000 0.457 102 Y N 6.764 127.025 120.300 -0.065 0.000 2.404 102 Y HA 0.763 5.314 4.550 0.002 0.000 0.344 102 Y C -0.177 175.678 175.900 -0.075 0.000 0.970 102 Y CA -0.815 57.230 58.100 -0.092 0.000 1.180 102 Y CB 0.690 39.107 38.460 -0.071 0.000 1.138 102 Y HN 0.678 nan 8.280 nan 0.000 0.510 103 A N 5.185 127.705 122.820 -0.500 0.000 2.350 103 A HA 0.719 5.039 4.320 0.001 0.000 0.324 103 A C -1.272 175.866 177.584 -0.743 0.000 1.118 103 A CA -0.502 51.270 52.037 -0.441 0.000 0.783 103 A CB 0.981 19.910 19.000 -0.118 0.000 1.236 103 A HN 1.008 nan 8.150 nan 0.000 0.457 104 V N 0.807 120.313 119.914 -0.680 0.000 2.289 104 V HA 0.406 4.526 4.120 0.001 0.000 0.272 104 V C -2.486 173.015 176.094 -0.988 0.000 1.026 104 V CA -1.611 60.099 62.300 -0.983 0.000 0.807 104 V CB 0.806 32.191 31.823 -0.731 0.000 1.044 104 V HN 0.575 nan 8.190 nan 0.000 0.443 105 P HA -0.096 nan 4.420 nan 0.000 0.215 105 P C 1.252 178.365 177.300 -0.312 0.000 1.157 105 P CA 1.940 64.738 63.100 -0.503 0.000 0.868 105 P CB -0.020 31.522 31.700 -0.264 0.000 0.788 106 W N -0.356 120.926 121.300 -0.031 0.000 2.632 106 W HA 0.039 4.700 4.660 0.002 0.000 0.248 106 W C 1.500 178.008 176.519 -0.018 0.000 1.259 106 W CA 0.293 57.626 57.345 -0.020 0.000 1.288 106 W CB -1.482 27.967 29.460 -0.017 0.000 1.136 106 W HN 0.083 nan 8.180 nan 0.000 0.640 107 Q N 0.194 119.849 119.800 -0.241 0.000 2.353 107 Q HA 0.198 4.538 4.340 0.001 0.000 0.240 107 Q C 1.479 177.404 176.000 -0.125 0.000 0.868 107 Q CA 0.521 56.245 55.803 -0.131 0.000 0.944 107 Q CB 0.716 29.351 28.738 -0.171 0.000 1.104 107 Q HN 0.306 nan 8.270 nan 0.000 0.531 108 G N 2.955 111.646 108.800 -0.182 0.000 2.324 108 G HA2 -0.248 3.712 3.960 0.001 0.000 0.292 108 G HA3 -0.248 3.712 3.960 0.001 0.000 0.292 108 G C 0.058 174.884 174.900 -0.124 0.000 1.079 108 G CA 0.694 45.714 45.100 -0.133 0.000 1.026 108 G HN 0.363 nan 8.290 nan 0.000 0.506 109 T N -2.689 111.767 114.554 -0.163 0.000 2.906 109 T HA 0.843 5.194 4.350 0.001 0.000 0.295 109 T C -0.320 174.300 174.700 -0.134 0.000 1.075 109 T CA -0.932 61.095 62.100 -0.121 0.000 1.005 109 T CB 2.576 71.386 68.868 -0.097 0.000 1.136 109 T HN 0.522 nan 8.240 nan 0.000 0.498 110 M N 1.540 121.090 119.600 -0.083 0.000 2.433 110 M HA 0.532 5.012 4.480 0.001 0.000 0.290 110 M C -1.226 175.068 176.300 -0.011 0.000 1.173 110 M CA -0.586 54.676 55.300 -0.063 0.000 0.905 110 M CB 3.114 35.670 32.600 -0.074 0.000 1.692 110 M HN 0.886 nan 8.290 nan 0.000 0.462 111 T N 1.752 116.331 114.554 0.043 0.000 2.893 111 T HA 0.572 4.922 4.350 0.001 0.000 0.293 111 T C -1.217 173.519 174.700 0.059 0.000 1.027 111 T CA -0.705 61.430 62.100 0.058 0.000 0.988 111 T CB 2.063 70.993 68.868 0.103 0.000 1.043 111 T HN 0.510 nan 8.240 nan 0.000 0.461 112 L N 2.634 123.877 121.223 0.033 0.000 2.268 112 L HA 0.428 4.768 4.340 0.001 0.000 0.289 112 L C 1.095 178.005 176.870 0.066 0.000 1.064 112 L CA 0.513 55.380 54.840 0.044 0.000 0.824 112 L CB 0.418 42.489 42.059 0.019 0.000 1.202 112 L HN 0.761 nan 8.230 nan 0.000 0.433 113 S N 3.413 119.161 115.700 0.080 0.000 2.406 113 S HA 0.220 4.691 4.470 0.001 0.000 0.224 113 S C 0.378 175.029 174.600 0.085 0.000 1.030 113 S CA 0.629 58.868 58.200 0.065 0.000 0.958 113 S CB 0.106 63.337 63.200 0.052 0.000 0.811 113 S HN 0.496 nan 8.310 nan 0.000 0.489 114 K N 0.600 121.074 120.400 0.123 0.000 2.508 114 K HA 0.631 4.951 4.320 0.001 0.000 0.260 114 K C -1.252 175.459 176.600 0.186 0.000 0.949 114 K CA -0.319 56.048 56.287 0.134 0.000 0.834 114 K CB 2.059 34.640 32.500 0.134 0.000 1.365 114 K HN 0.027 nan 8.250 nan 0.000 0.437 115 S N 0.530 116.323 115.700 0.154 0.000 2.584 115 S HA 0.428 4.899 4.470 0.001 0.000 0.282 115 S C -1.568 173.074 174.600 0.071 0.000 1.138 115 S CA -0.477 57.828 58.200 0.176 0.000 0.987 115 S CB 0.640 64.030 63.200 0.317 0.000 1.137 115 S HN 0.656 nan 8.310 nan 0.000 0.457 116 T N 1.171 115.713 114.554 -0.020 0.000 2.909 116 T HA 0.819 5.169 4.350 0.001 0.000 0.299 116 T C -0.553 174.095 174.700 -0.086 0.000 1.073 116 T CA -0.638 61.448 62.100 -0.024 0.000 0.999 116 T CB 1.138 70.002 68.868 -0.006 0.000 1.098 116 T HN 0.640 nan 8.240 nan 0.000 0.477 117 c N 2.200 120.777 118.600 -0.039 0.000 2.898 117 c HA 0.882 5.453 4.570 0.001 0.000 0.304 117 c C -0.839 173.258 174.090 0.013 0.000 1.237 117 c CA -0.782 55.526 56.329 -0.035 0.000 1.529 117 c CB 1.817 44.316 42.510 -0.019 0.000 2.021 117 c HN 1.160 nan 8.230 nan 0.000 0.474 118 Q N 0.914 120.743 119.800 0.048 0.000 2.379 118 Q HA 0.582 4.923 4.340 0.001 0.000 0.278 118 Q C -1.675 174.395 176.000 0.116 0.000 1.068 118 Q CA -0.603 55.236 55.803 0.060 0.000 0.816 118 Q CB 1.575 30.333 28.738 0.032 0.000 1.387 118 Q HN 0.541 nan 8.270 nan 0.000 0.413 119 D N 0.661 121.113 120.400 0.088 0.000 2.363 119 D HA 0.614 5.254 4.640 0.001 0.000 0.240 119 D C -0.533 175.847 176.300 0.133 0.000 1.236 119 D CA 0.339 54.405 54.000 0.111 0.000 0.927 119 D CB 1.186 42.025 40.800 0.066 0.000 1.150 119 D HN 0.734 nan 8.370 nan 0.000 0.458 120 A N 0.000 122.919 122.820 0.164 0.000 2.254 120 A HA 0.000 4.321 4.320 0.001 0.000 0.244 120 A CA 0.000 52.108 52.037 0.118 0.000 0.836 120 A CB 0.000 19.136 19.000 0.227 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486