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 3bh8_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.280 176.300 -0.033 0.000 1.140 0 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 0 M CB 0.000 32.596 32.600 -0.008 0.000 1.302 1 I N 4.052 124.582 120.570 -0.067 0.000 2.354 1 I HA 0.450 4.626 4.170 0.011 0.000 0.292 1 I C -0.533 175.587 176.117 0.004 0.000 0.989 1 I CA -0.224 61.044 61.300 -0.053 0.000 1.188 1 I CB 1.677 39.611 38.000 -0.109 0.000 1.342 1 I HN 0.754 nan 8.210 nan 0.000 0.457 2 Q N 6.088 125.933 119.800 0.076 0.000 2.342 2 Q HA 0.669 5.015 4.340 0.011 0.000 0.267 2 Q C -0.871 175.238 176.000 0.182 0.000 1.038 2 Q CA -0.905 55.006 55.803 0.180 0.000 0.832 2 Q CB 3.194 32.035 28.738 0.172 0.000 1.323 2 Q HN 0.484 nan 8.270 nan 0.000 0.448 3 R N 0.606 121.264 120.500 0.263 0.000 2.574 3 R HA 0.402 4.748 4.340 0.011 0.000 0.288 3 R C -0.885 175.525 176.300 0.184 0.000 1.004 3 R CA -0.610 55.608 56.100 0.195 0.000 0.895 3 R CB 2.341 32.747 30.300 0.177 0.000 1.191 3 R HN 0.444 nan 8.270 nan 0.000 0.444 4 T N 3.569 118.194 114.554 0.117 0.000 2.897 4 T HA 0.312 4.669 4.350 0.011 0.000 0.294 4 T C -2.168 172.536 174.700 0.008 0.000 1.004 4 T CA -1.740 60.389 62.100 0.047 0.000 1.106 4 T CB 0.745 69.655 68.868 0.069 0.000 0.949 4 T HN 0.304 nan 8.240 nan 0.000 0.520 5 P HA 0.206 nan 4.420 nan 0.000 0.271 5 P C -0.729 176.581 177.300 0.016 0.000 1.216 5 P CA -0.252 62.834 63.100 -0.023 0.000 0.771 5 P CB 0.530 32.078 31.700 -0.254 0.000 0.864 6 K N 2.631 123.070 120.400 0.064 0.000 2.154 6 K HA 0.517 4.843 4.320 0.011 0.000 0.264 6 K C 0.056 176.684 176.600 0.047 0.000 1.008 6 K CA -0.427 55.893 56.287 0.056 0.000 0.937 6 K CB 0.534 33.077 32.500 0.072 0.000 1.002 6 K HN 0.436 nan 8.250 nan 0.000 0.469 7 I N 2.113 122.723 120.570 0.067 0.000 2.512 7 I HA 0.167 4.343 4.170 0.011 0.000 0.287 7 I C -0.784 175.426 176.117 0.156 0.000 1.069 7 I CA -0.620 60.732 61.300 0.088 0.000 1.056 7 I CB 1.949 39.978 38.000 0.049 0.000 1.229 7 I HN 0.408 nan 8.210 nan 0.000 0.429 8 Q N 5.359 125.312 119.800 0.255 0.000 2.340 8 Q HA 0.689 5.036 4.340 0.011 0.000 0.268 8 Q C -1.337 174.935 176.000 0.453 0.000 1.031 8 Q CA -0.912 55.091 55.803 0.334 0.000 0.804 8 Q CB 3.617 32.550 28.738 0.325 0.000 1.286 8 Q HN 0.405 nan 8.270 nan 0.000 0.448 9 V N 3.292 123.458 119.914 0.419 0.000 2.540 9 V HA 0.660 4.786 4.120 0.011 0.000 0.302 9 V C -1.029 175.374 176.094 0.515 0.000 1.035 9 V CA -0.768 61.730 62.300 0.331 0.000 0.873 9 V CB 0.554 32.512 31.823 0.226 0.000 0.992 9 V HN 0.784 nan 8.190 nan 0.000 0.428 10 Y N 1.340 121.704 120.300 0.107 0.000 2.702 10 Y HA 0.725 5.283 4.550 0.014 0.000 0.336 10 Y C -0.406 175.467 175.900 -0.044 0.000 1.203 10 Y CA -1.238 56.982 58.100 0.200 0.000 1.072 10 Y CB 0.792 39.370 38.460 0.197 0.000 1.327 10 Y HN 0.595 nan 8.280 nan 0.000 0.456 11 S N 1.044 116.876 115.700 0.220 0.000 2.617 11 S HA 0.445 4.921 4.470 0.011 0.000 0.283 11 S C 0.833 175.526 174.600 0.154 0.000 1.189 11 S CA -0.438 57.813 58.200 0.085 0.000 1.036 11 S CB 2.163 65.545 63.200 0.303 0.000 1.014 11 S HN 1.034 nan 8.310 nan 0.000 0.522 12 R N 0.819 121.337 120.500 0.031 0.000 2.080 12 R HA -0.091 4.255 4.340 0.011 0.000 0.236 12 R C 0.164 176.318 176.300 -0.244 0.000 1.137 12 R CA 1.401 57.410 56.100 -0.150 0.000 0.943 12 R CB -0.205 29.906 30.300 -0.315 0.000 0.846 12 R HN 0.785 nan 8.270 nan 0.000 0.431 13 H N -0.587 118.583 119.070 0.167 0.000 2.616 13 H HA 0.340 4.902 4.556 0.009 0.000 0.353 13 H C -2.304 173.123 175.328 0.165 0.000 1.170 13 H CA -2.862 53.267 56.048 0.135 0.000 1.212 13 H CB 1.215 31.039 29.762 0.104 0.000 1.653 13 H HN 0.066 nan 8.280 nan 0.000 0.537 14 P HA 0.042 nan 4.420 nan 0.000 0.264 14 P C -0.510 176.919 177.300 0.214 0.000 1.193 14 P CA -0.035 63.193 63.100 0.214 0.000 0.763 14 P CB 0.322 32.109 31.700 0.146 0.000 0.810 15 A N 3.574 126.549 122.820 0.258 0.000 2.477 15 A HA 0.182 4.509 4.320 0.011 0.000 0.246 15 A C 0.198 177.865 177.584 0.139 0.000 1.078 15 A CA 0.188 52.382 52.037 0.261 0.000 0.770 15 A CB -0.097 19.169 19.000 0.443 0.000 1.011 15 A HN 0.547 nan 8.150 nan 0.000 0.494 16 E N 1.790 122.038 120.200 0.080 0.000 2.265 16 E HA 0.157 4.513 4.350 0.011 0.000 0.262 16 E C -1.212 175.397 176.600 0.015 0.000 0.889 16 E CA -0.874 55.550 56.400 0.040 0.000 0.789 16 E CB 1.226 30.936 29.700 0.017 0.000 1.221 16 E HN 0.738 nan 8.360 nan 0.000 0.414 17 N N 0.776 119.493 118.700 0.029 0.000 2.411 17 N HA 0.060 4.807 4.740 0.011 0.000 0.261 17 N C 1.004 176.511 175.510 -0.004 0.000 1.248 17 N CA 1.753 54.816 53.050 0.022 0.000 0.885 17 N CB 0.684 39.192 38.487 0.035 0.000 1.062 17 N HN 0.863 nan 8.380 nan 0.000 0.471 18 G N 0.879 109.665 108.800 -0.023 0.000 2.199 18 G HA2 -0.258 3.708 3.960 0.011 0.000 0.254 18 G HA3 -0.258 3.708 3.960 0.011 0.000 0.254 18 G C -0.244 174.623 174.900 -0.055 0.000 0.982 18 G CA 0.109 45.190 45.100 -0.032 0.000 0.632 18 G HN 0.468 nan 8.290 nan 0.000 0.529 19 K N 1.662 122.018 120.400 -0.073 0.000 2.185 19 K HA 0.611 4.937 4.320 0.011 0.000 0.269 19 K C 0.759 177.271 176.600 -0.148 0.000 0.987 19 K CA 0.039 56.275 56.287 -0.085 0.000 0.865 19 K CB 1.563 34.027 32.500 -0.059 0.000 1.090 19 K HN 0.622 nan 8.250 nan 0.000 0.450 20 S N 2.622 118.240 115.700 -0.137 0.000 2.573 20 S HA 0.254 4.731 4.470 0.011 0.000 0.277 20 S C 0.262 174.773 174.600 -0.148 0.000 1.346 20 S CA -0.200 57.889 58.200 -0.186 0.000 1.034 20 S CB 0.706 63.821 63.200 -0.142 0.000 0.879 20 S HN 0.671 nan 8.310 nan 0.000 0.528 21 N N -0.374 118.207 118.700 -0.199 0.000 3.308 21 N HA 0.499 5.246 4.740 0.011 0.000 0.276 21 N C -2.207 173.332 175.510 0.048 0.000 1.533 21 N CA -0.723 52.342 53.050 0.024 0.000 0.878 21 N CB 0.896 39.316 38.487 -0.111 0.000 1.566 21 N HN 0.586 nan 8.380 nan 0.000 0.546 22 F N 0.802 120.876 119.950 0.205 0.000 2.520 22 F HA 0.530 5.069 4.527 0.019 0.000 0.322 22 F C -0.011 175.777 175.800 -0.019 0.000 1.103 22 F CA -0.752 57.335 58.000 0.145 0.000 0.926 22 F CB 1.559 40.562 39.000 0.005 0.000 1.154 22 F HN 0.226 nan 8.300 nan 0.000 0.453 23 L N 4.827 125.888 121.223 -0.269 0.000 2.264 23 L HA 0.510 4.857 4.340 0.011 0.000 0.289 23 L C -0.856 175.758 176.870 -0.427 0.000 1.044 23 L CA -0.186 54.140 54.840 -0.857 0.000 0.807 23 L CB 0.195 41.281 42.059 -1.621 0.000 1.192 23 L HN 0.446 nan 8.230 nan 0.000 0.425 24 N N 3.675 122.061 118.700 -0.522 0.000 2.417 24 N HA 0.439 5.185 4.740 0.011 0.000 0.300 24 N C -1.354 173.931 175.510 -0.376 0.000 1.102 24 N CA -0.348 52.424 53.050 -0.463 0.000 0.886 24 N CB 1.880 39.817 38.487 -0.916 0.000 1.203 24 N HN 0.627 nan 8.380 nan 0.000 0.496 25 c N 3.181 121.745 118.600 -0.059 0.000 2.383 25 c HA 0.434 5.011 4.570 0.011 0.000 0.330 25 c C -1.145 173.131 174.090 0.310 0.000 1.168 25 c CA -0.772 55.614 56.329 0.095 0.000 1.374 25 c CB -1.129 41.408 42.510 0.046 0.000 2.014 25 c HN 0.683 nan 8.230 nan 0.000 0.439 26 Y N 6.779 127.240 120.300 0.268 0.000 2.353 26 Y HA 0.590 5.146 4.550 0.009 0.000 0.340 26 Y C -0.130 175.939 175.900 0.283 0.000 0.972 26 Y CA -0.628 57.669 58.100 0.328 0.000 1.157 26 Y CB 1.276 39.982 38.460 0.409 0.000 1.157 26 Y HN 0.684 nan 8.280 nan 0.000 0.495 27 V N 3.695 123.587 119.914 -0.037 0.000 2.459 27 V HA 0.930 5.057 4.120 0.011 0.000 0.295 27 V C -0.513 175.570 176.094 -0.019 0.000 1.029 27 V CA -0.281 61.999 62.300 -0.034 0.000 0.874 27 V CB 0.829 32.631 31.823 -0.036 0.000 0.985 27 V HN 0.840 nan 8.190 nan 0.000 0.438 28 S N 1.860 117.587 115.700 0.046 0.000 2.638 28 S HA 0.858 5.334 4.470 0.011 0.000 0.274 28 S C 0.598 175.329 174.600 0.219 0.000 1.157 28 S CA -0.059 58.196 58.200 0.091 0.000 0.826 28 S CB 1.290 64.379 63.200 -0.185 0.000 1.139 28 S HN 2.640 nan 8.310 nan 0.000 0.474 29 G N 0.372 109.246 108.800 0.124 0.000 2.160 29 G HA2 -0.181 3.786 3.960 0.011 0.000 0.251 29 G HA3 -0.181 3.786 3.960 0.011 0.000 0.251 29 G C -0.261 174.729 174.900 0.151 0.000 1.008 29 G CA 0.576 45.738 45.100 0.104 0.000 0.724 29 G HN 1.640 nan 8.290 nan 0.000 0.514 30 F N -0.817 119.180 119.950 0.078 0.000 2.483 30 F HA 0.917 5.451 4.527 0.012 0.000 0.329 30 F C 0.041 176.006 175.800 0.275 0.000 1.064 30 F CA -2.013 56.007 58.000 0.034 0.000 0.986 30 F CB 1.497 40.344 39.000 -0.256 0.000 1.218 30 F HN 0.172 nan 8.300 nan 0.000 0.484 31 H N 1.407 120.731 119.070 0.422 0.000 3.129 31 H HA 0.323 4.886 4.556 0.011 0.000 0.342 31 H C -3.031 172.600 175.328 0.504 0.000 1.092 31 H CA -1.481 54.841 56.048 0.456 0.000 1.310 31 H CB 3.087 32.978 29.762 0.216 0.000 1.932 31 H HN 0.482 nan 8.280 nan 0.000 0.507 32 P HA 0.040 nan 4.420 nan 0.000 0.277 32 P C 0.712 178.168 177.300 0.261 0.000 1.276 32 P CA -0.114 63.166 63.100 0.299 0.000 0.788 32 P CB 0.898 32.708 31.700 0.184 0.000 1.114 33 S N -2.270 113.307 115.700 -0.205 0.000 2.461 33 S HA -0.042 4.434 4.470 0.011 0.000 0.228 33 S C 0.533 175.135 174.600 0.003 0.000 1.005 33 S CA 0.329 58.259 58.200 -0.449 0.000 0.942 33 S CB -0.945 61.485 63.200 -1.282 0.000 0.776 33 S HN 0.324 nan 8.310 nan 0.000 0.514 34 D N 1.728 122.117 120.400 -0.018 0.000 2.472 34 D HA 0.402 5.048 4.640 0.011 0.000 0.248 34 D C -0.475 175.838 176.300 0.022 0.000 1.174 34 D CA 0.665 54.650 54.000 -0.025 0.000 0.883 34 D CB 0.561 41.321 40.800 -0.067 0.000 1.149 34 D HN 0.435 nan 8.370 nan 0.000 0.488 35 I N 1.215 121.768 120.570 -0.029 0.000 2.787 35 I HA 0.164 4.340 4.170 0.011 0.000 0.294 35 I C -1.307 174.735 176.117 -0.125 0.000 1.365 35 I CA -0.654 60.587 61.300 -0.098 0.000 1.029 35 I CB 2.236 40.029 38.000 -0.346 0.000 1.313 35 I HN 0.117 nan 8.210 nan 0.000 0.431 36 E N 5.690 125.799 120.200 -0.153 0.000 2.176 36 E HA 0.678 5.034 4.350 0.011 0.000 0.267 36 E C -1.887 174.548 176.600 -0.275 0.000 0.893 36 E CA -0.644 55.653 56.400 -0.171 0.000 0.761 36 E CB 2.026 31.655 29.700 -0.118 0.000 1.133 36 E HN 0.379 nan 8.360 nan 0.000 0.409 37 V N 4.610 124.268 119.914 -0.426 0.000 2.525 37 V HA 0.364 4.490 4.120 0.011 0.000 0.299 37 V C -0.876 174.922 176.094 -0.494 0.000 1.034 37 V CA -0.930 60.994 62.300 -0.626 0.000 0.863 37 V CB 1.893 32.942 31.823 -1.290 0.000 0.999 37 V HN 0.709 nan 8.190 nan 0.000 0.423 38 D N 4.057 124.281 120.400 -0.294 0.000 2.481 38 D HA 0.600 5.247 4.640 0.011 0.000 0.244 38 D C -0.654 175.567 176.300 -0.132 0.000 1.057 38 D CA -0.320 53.577 54.000 -0.172 0.000 0.848 38 D CB 2.942 43.680 40.800 -0.104 0.000 1.388 38 D HN 0.310 nan 8.370 nan 0.000 0.475 39 L N 1.794 122.967 121.223 -0.084 0.000 2.289 39 L HA 0.464 4.810 4.340 0.011 0.000 0.285 39 L C -0.231 176.634 176.870 -0.009 0.000 1.049 39 L CA -0.665 54.145 54.840 -0.051 0.000 0.804 39 L CB 1.004 43.023 42.059 -0.066 0.000 1.195 39 L HN 0.117 nan 8.230 nan 0.000 0.428 40 L N 3.891 125.127 121.223 0.021 0.000 2.346 40 L HA 0.542 4.888 4.340 0.011 0.000 0.276 40 L C -0.301 176.589 176.870 0.032 0.000 1.006 40 L CA -0.635 54.217 54.840 0.019 0.000 0.817 40 L CB 1.980 44.040 42.059 0.001 0.000 1.272 40 L HN 0.532 nan 8.230 nan 0.000 0.421 41 K N 3.704 124.085 120.400 -0.032 0.000 2.394 41 K HA 0.269 4.596 4.320 0.011 0.000 0.260 41 K C -0.385 176.114 176.600 -0.169 0.000 0.967 41 K CA -0.479 55.684 56.287 -0.205 0.000 0.855 41 K CB 0.688 33.137 32.500 -0.084 0.000 1.101 41 K HN 0.650 nan 8.250 nan 0.000 0.433 42 N N 3.258 121.831 118.700 -0.210 0.000 2.727 42 N HA -0.223 4.523 4.740 0.011 0.000 0.249 42 N C 0.550 176.022 175.510 -0.064 0.000 1.048 42 N CA 1.455 54.435 53.050 -0.116 0.000 0.714 42 N CB -1.262 37.166 38.487 -0.099 0.000 0.959 42 N HN 1.116 nan 8.380 nan 0.000 0.544 43 G N -1.111 107.658 108.800 -0.052 0.000 2.205 43 G HA2 -0.334 3.633 3.960 0.011 0.000 0.261 43 G HA3 -0.334 3.633 3.960 0.011 0.000 0.261 43 G C -0.133 174.752 174.900 -0.025 0.000 0.980 43 G CA 0.765 45.848 45.100 -0.029 0.000 0.632 43 G HN 0.576 nan 8.290 nan 0.000 0.533 44 E N 0.144 120.326 120.200 -0.029 0.000 2.204 44 E HA 0.475 4.831 4.350 0.011 0.000 0.276 44 E C 0.502 177.094 176.600 -0.014 0.000 0.974 44 E CA -0.944 55.444 56.400 -0.020 0.000 0.815 44 E CB 1.276 30.966 29.700 -0.018 0.000 1.119 44 E HN 0.315 nan 8.360 nan 0.000 0.393 45 R N 2.687 123.180 120.500 -0.012 0.000 2.570 45 R HA 0.092 4.438 4.340 0.011 0.000 0.277 45 R C -0.433 175.868 176.300 0.001 0.000 1.039 45 R CA -0.015 56.079 56.100 -0.010 0.000 1.065 45 R CB 0.273 30.564 30.300 -0.016 0.000 0.964 45 R HN 0.471 nan 8.270 nan 0.000 0.428 46 I N 4.450 125.024 120.570 0.007 0.000 2.371 46 I HA 0.010 4.186 4.170 0.011 0.000 0.290 46 I C 1.224 177.346 176.117 0.009 0.000 1.028 46 I CA -0.004 61.307 61.300 0.018 0.000 1.345 46 I CB 1.637 39.655 38.000 0.031 0.000 1.407 46 I HN 0.753 nan 8.210 nan 0.000 0.501 47 E N 5.062 125.268 120.200 0.011 0.000 2.051 47 E HA -0.104 4.253 4.350 0.011 0.000 0.189 47 E C 0.245 176.849 176.600 0.007 0.000 0.979 47 E CA 0.850 57.255 56.400 0.008 0.000 0.803 47 E CB 0.131 29.835 29.700 0.008 0.000 0.761 47 E HN 0.540 nan 8.360 nan 0.000 0.451 48 K N 1.592 121.995 120.400 0.004 0.000 2.142 48 K HA 0.311 4.637 4.320 0.011 0.000 0.250 48 K C -0.826 175.764 176.600 -0.016 0.000 1.148 48 K CA -0.099 56.186 56.287 -0.004 0.000 1.040 48 K CB 0.778 33.278 32.500 -0.000 0.000 1.569 48 K HN -0.181 nan 8.250 nan 0.000 0.361 49 V N 2.456 122.359 119.914 -0.019 0.000 2.540 49 V HA 0.246 4.372 4.120 0.011 0.000 0.302 49 V C -0.290 175.744 176.094 -0.101 0.000 1.035 49 V CA -0.832 61.446 62.300 -0.038 0.000 0.873 49 V CB 1.689 33.535 31.823 0.039 0.000 0.992 49 V HN 0.666 nan 8.190 nan 0.000 0.428 50 E N 3.489 123.478 120.200 -0.351 0.000 2.243 50 E HA 0.647 5.003 4.350 0.011 0.000 0.260 50 E C -1.117 175.070 176.600 -0.687 0.000 0.985 50 E CA -0.759 55.313 56.400 -0.547 0.000 0.858 50 E CB 2.027 31.306 29.700 -0.701 0.000 1.210 50 E HN 0.909 nan 8.360 nan 0.000 0.411 51 H N -1.883 116.861 119.070 -0.544 0.000 3.012 51 H HA 0.342 4.904 4.556 0.009 0.000 0.367 51 H C -0.812 174.436 175.328 -0.134 0.000 1.211 51 H CA -0.975 54.777 56.048 -0.494 0.000 1.139 51 H CB 1.067 30.214 29.762 -1.024 0.000 1.838 51 H HN 0.549 nan 8.280 nan 0.000 0.550 52 S N 1.417 117.202 115.700 0.141 0.000 2.596 52 S HA 0.043 4.519 4.470 0.011 0.000 0.260 52 S C -0.138 174.540 174.600 0.130 0.000 1.336 52 S CA -0.611 57.676 58.200 0.146 0.000 0.993 52 S CB 0.487 63.808 63.200 0.202 0.000 0.923 52 S HN 0.603 nan 8.310 nan 0.000 0.567 53 D N 0.792 121.239 120.400 0.078 0.000 2.350 53 D HA 0.199 4.846 4.640 0.011 0.000 0.249 53 D C 0.068 176.391 176.300 0.039 0.000 1.119 53 D CA -0.414 53.622 54.000 0.061 0.000 0.886 53 D CB 0.654 41.470 40.800 0.026 0.000 1.195 53 D HN 0.491 nan 8.370 nan 0.000 0.437 54 L N 1.989 123.234 121.223 0.037 0.000 2.584 54 L HA 0.045 4.392 4.340 0.011 0.000 0.272 54 L C 0.198 177.047 176.870 -0.034 0.000 1.195 54 L CA 1.054 55.893 54.840 -0.001 0.000 0.920 54 L CB 0.122 42.177 42.059 -0.008 0.000 1.173 54 L HN 0.278 nan 8.230 nan 0.000 0.489 55 S N 3.805 119.375 115.700 -0.216 0.000 2.806 55 S HA 0.895 5.371 4.470 0.011 0.000 0.306 55 S C -1.126 173.228 174.600 -0.411 0.000 1.167 55 S CA -0.442 57.529 58.200 -0.382 0.000 0.847 55 S CB 0.960 63.858 63.200 -0.503 0.000 1.216 55 S HN 0.542 nan 8.310 nan 0.000 0.532 56 F N -0.795 118.966 119.950 -0.314 0.000 2.686 56 F HA 0.815 5.348 4.527 0.010 0.000 0.311 56 F C -0.301 175.550 175.800 0.085 0.000 1.128 56 F CA -0.926 56.966 58.000 -0.180 0.000 0.946 56 F CB 0.830 39.627 39.000 -0.339 0.000 1.336 56 F HN 0.383 nan 8.300 nan 0.000 0.457 57 S N 0.570 116.468 115.700 0.330 0.000 2.686 57 S HA 0.265 4.742 4.470 0.011 0.000 0.270 57 S C 1.086 175.685 174.600 -0.003 0.000 1.194 57 S CA -0.648 57.647 58.200 0.159 0.000 0.990 57 S CB 1.349 64.618 63.200 0.117 0.000 1.029 57 S HN 0.834 nan 8.310 nan 0.000 0.560 58 K N 1.016 121.352 120.400 -0.107 0.000 2.113 58 K HA -0.199 4.127 4.320 0.011 0.000 0.208 58 K C 0.988 177.336 176.600 -0.421 0.000 1.047 58 K CA 1.948 58.081 56.287 -0.256 0.000 0.928 58 K CB -0.318 32.081 32.500 -0.168 0.000 0.716 58 K HN 0.690 nan 8.250 nan 0.000 0.446 59 D N -1.753 118.504 120.400 -0.239 0.000 2.336 59 D HA -0.147 4.499 4.640 0.011 0.000 0.229 59 D C -0.107 176.138 176.300 -0.091 0.000 1.061 59 D CA 0.302 54.195 54.000 -0.179 0.000 0.875 59 D CB -0.512 40.264 40.800 -0.040 0.000 0.904 59 D HN 0.533 nan 8.370 nan 0.000 0.525 60 W N -0.034 121.229 121.300 -0.062 0.000 1.440 60 W HA -0.288 4.378 4.660 0.010 0.000 0.242 60 W C 0.453 176.738 176.519 -0.390 0.000 0.991 60 W CA 0.480 57.658 57.345 -0.278 0.000 0.407 60 W CB -2.390 26.866 29.460 -0.339 0.000 1.999 60 W HN 0.199 nan 8.180 nan 0.000 1.219 61 S N 0.895 116.575 115.700 -0.033 0.000 2.576 61 S HA 0.561 5.037 4.470 0.011 0.000 0.276 61 S C -0.171 174.254 174.600 -0.292 0.000 1.339 61 S CA -0.528 57.596 58.200 -0.127 0.000 1.039 61 S CB 0.769 63.973 63.200 0.007 0.000 0.902 61 S HN 0.070 nan 8.310 nan 0.000 0.516 62 F N 1.620 121.326 119.950 -0.406 0.000 2.370 62 F HA 0.576 5.110 4.527 0.011 0.000 0.324 62 F C 0.215 175.648 175.800 -0.612 0.000 1.116 62 F CA -0.631 56.989 58.000 -0.633 0.000 1.123 62 F CB 0.806 39.167 39.000 -1.065 0.000 1.238 62 F HN 0.760 nan 8.300 nan 0.000 0.536 63 Y N -0.495 119.770 120.300 -0.058 0.000 2.544 63 Y HA 0.830 5.386 4.550 0.010 0.000 0.342 63 Y C -2.068 173.961 175.900 0.215 0.000 1.062 63 Y CA -1.901 56.232 58.100 0.055 0.000 1.023 63 Y CB 1.111 39.584 38.460 0.021 0.000 1.308 63 Y HN 0.469 nan 8.280 nan 0.000 0.457 64 L N 3.758 125.240 121.223 0.432 0.000 2.445 64 L HA 0.518 4.864 4.340 0.011 0.000 0.262 64 L C -1.635 175.505 176.870 0.450 0.000 0.974 64 L CA -1.069 53.992 54.840 0.369 0.000 0.822 64 L CB 2.542 44.783 42.059 0.303 0.000 1.339 64 L HN 0.731 nan 8.230 nan 0.000 0.409 65 L N 2.455 123.930 121.223 0.421 0.000 2.287 65 L HA 0.519 4.865 4.340 0.011 0.000 0.287 65 L C -1.300 175.750 176.870 0.300 0.000 1.022 65 L CA 0.064 55.179 54.840 0.459 0.000 0.814 65 L CB 0.753 43.058 42.059 0.410 0.000 1.217 65 L HN 0.264 nan 8.230 nan 0.000 0.420 66 Y N 5.537 125.994 120.300 0.261 0.000 2.342 66 Y HA 0.592 5.147 4.550 0.009 0.000 0.334 66 Y C -0.591 175.396 175.900 0.145 0.000 1.067 66 Y CA -0.102 58.079 58.100 0.136 0.000 1.128 66 Y CB 1.318 39.800 38.460 0.037 0.000 1.200 66 Y HN 0.590 nan 8.280 nan 0.000 0.464 67 Y N -0.741 119.639 120.300 0.134 0.000 2.571 67 Y HA 0.779 5.336 4.550 0.011 0.000 0.341 67 Y C -0.911 175.052 175.900 0.106 0.000 1.076 67 Y CA -1.297 56.846 58.100 0.071 0.000 1.029 67 Y CB 1.815 40.309 38.460 0.058 0.000 1.308 67 Y HN 0.502 nan 8.280 nan 0.000 0.461 68 T N 1.103 115.783 114.554 0.211 0.000 2.923 68 T HA 0.358 4.714 4.350 0.011 0.000 0.311 68 T C -1.559 173.135 174.700 -0.010 0.000 1.183 68 T CA -0.759 61.393 62.100 0.088 0.000 1.020 68 T CB 1.331 70.174 68.868 -0.043 0.000 1.165 68 T HN 0.793 nan 8.240 nan 0.000 0.482 69 E N 2.786 122.856 120.200 -0.217 0.000 2.338 69 E HA 0.526 4.883 4.350 0.011 0.000 0.272 69 E C -0.666 175.860 176.600 -0.123 0.000 1.029 69 E CA -0.388 55.685 56.400 -0.545 0.000 0.872 69 E CB 0.633 29.950 29.700 -0.639 0.000 1.015 69 E HN 0.458 nan 8.360 nan 0.000 0.417 70 F N -1.368 118.347 119.950 -0.391 0.000 2.686 70 F HA 0.520 5.048 4.527 0.002 0.000 0.311 70 F C -1.218 174.453 175.800 -0.215 0.000 1.128 70 F CA -1.371 56.461 58.000 -0.281 0.000 0.946 70 F CB 1.240 39.987 39.000 -0.420 0.000 1.336 70 F HN 0.084 nan 8.300 nan 0.000 0.457 71 T N 3.174 117.500 114.554 -0.381 0.000 2.912 71 T HA 0.454 4.810 4.350 0.011 0.000 0.326 71 T C -2.892 171.592 174.700 -0.360 0.000 1.080 71 T CA -1.183 60.658 62.100 -0.430 0.000 1.000 71 T CB 1.046 69.811 68.868 -0.171 0.000 1.008 71 T HN 0.345 nan 8.240 nan 0.000 0.473 72 P HA 0.127 nan 4.420 nan 0.000 0.262 72 P C 0.156 177.497 177.300 0.068 0.000 1.182 72 P CA 0.219 63.261 63.100 -0.095 0.000 0.761 72 P CB 0.363 32.051 31.700 -0.020 0.000 0.795 73 T N -1.308 113.366 114.554 0.199 0.000 2.831 73 T HA 0.313 4.670 4.350 0.011 0.000 0.287 73 T C 0.981 175.767 174.700 0.143 0.000 1.070 73 T CA -0.630 61.550 62.100 0.134 0.000 1.010 73 T CB 1.463 70.397 68.868 0.110 0.000 1.264 73 T HN 0.344 nan 8.240 nan 0.000 0.532 74 E N 0.618 120.871 120.200 0.089 0.000 2.285 74 E HA -0.008 4.349 4.350 0.011 0.000 0.194 74 E C 1.181 177.818 176.600 0.062 0.000 0.997 74 E CA 0.876 57.318 56.400 0.069 0.000 0.845 74 E CB -0.152 29.573 29.700 0.043 0.000 0.782 74 E HN 0.751 nan 8.360 nan 0.000 0.491 75 K N 0.448 120.884 120.400 0.060 0.000 2.374 75 K HA 0.104 4.431 4.320 0.011 0.000 0.196 75 K C -0.382 176.232 176.600 0.024 0.000 1.023 75 K CA 0.015 56.324 56.287 0.036 0.000 1.103 75 K CB 0.551 33.067 32.500 0.026 0.000 0.848 75 K HN 0.049 nan 8.250 nan 0.000 0.528 76 D N 1.998 122.430 120.400 0.054 0.000 2.391 76 D HA 0.113 4.760 4.640 0.011 0.000 0.245 76 D C -0.829 175.457 176.300 -0.022 0.000 1.069 76 D CA -0.300 53.679 54.000 -0.035 0.000 0.831 76 D CB 1.782 42.571 40.800 -0.018 0.000 1.204 76 D HN 0.075 nan 8.370 nan 0.000 0.503 77 E N 1.527 121.639 120.200 -0.146 0.000 2.158 77 E HA 0.420 4.777 4.350 0.011 0.000 0.271 77 E C -0.952 175.557 176.600 -0.153 0.000 0.911 77 E CA -0.723 55.664 56.400 -0.021 0.000 0.767 77 E CB 1.322 31.029 29.700 0.011 0.000 1.120 77 E HN 0.301 nan 8.360 nan 0.000 0.405 78 Y N 1.519 121.982 120.300 0.271 0.000 2.457 78 Y HA 0.752 5.304 4.550 0.004 0.000 0.333 78 Y C 0.298 176.297 175.900 0.165 0.000 1.119 78 Y CA -0.755 57.454 58.100 0.182 0.000 1.143 78 Y CB 2.018 40.546 38.460 0.113 0.000 1.230 78 Y HN 0.710 nan 8.280 nan 0.000 0.469 79 A N 0.452 123.403 122.820 0.219 0.000 2.602 79 A HA 0.667 4.994 4.320 0.011 0.000 0.290 79 A C -1.876 175.747 177.584 0.065 0.000 1.114 79 A CA -0.734 51.387 52.037 0.141 0.000 0.683 79 A CB 1.092 20.145 19.000 0.090 0.000 1.281 79 A HN 0.815 nan 8.150 nan 0.000 0.416 80 c N 0.557 119.182 118.600 0.041 0.000 2.408 80 c HA 0.840 5.416 4.570 0.011 0.000 0.321 80 c C -0.081 173.992 174.090 -0.030 0.000 1.245 80 c CA -0.455 55.864 56.329 -0.015 0.000 1.523 80 c CB 0.513 43.016 42.510 -0.012 0.000 2.178 80 c HN 0.879 nan 8.230 nan 0.000 0.488 81 R N 4.616 125.074 120.500 -0.069 0.000 2.393 81 R HA 0.763 5.109 4.340 0.011 0.000 0.315 81 R C -1.670 174.557 176.300 -0.123 0.000 0.952 81 R CA -0.321 55.734 56.100 -0.074 0.000 0.842 81 R CB 1.368 31.631 30.300 -0.061 0.000 1.163 81 R HN 0.661 nan 8.270 nan 0.000 0.450 82 V N 4.361 124.209 119.914 -0.109 0.000 2.540 82 V HA 0.403 4.529 4.120 0.011 0.000 0.302 82 V C -0.571 175.464 176.094 -0.099 0.000 1.035 82 V CA -0.962 61.253 62.300 -0.143 0.000 0.873 82 V CB 1.792 33.525 31.823 -0.151 0.000 0.992 82 V HN 0.723 nan 8.190 nan 0.000 0.428 83 N N 2.283 120.921 118.700 -0.103 0.000 2.272 83 N HA 0.561 5.307 4.740 0.011 0.000 0.305 83 N C -1.301 174.201 175.510 -0.013 0.000 1.103 83 N CA -0.427 52.592 53.050 -0.052 0.000 0.791 83 N CB 1.849 40.303 38.487 -0.054 0.000 1.356 83 N HN 0.918 nan 8.380 nan 0.000 0.486 84 H N 1.257 120.266 119.070 -0.101 0.000 3.042 84 H HA 0.210 4.772 4.556 0.010 0.000 0.346 84 H C 0.169 175.476 175.328 -0.035 0.000 1.294 84 H CA -0.484 55.511 56.048 -0.088 0.000 1.141 84 H CB 1.343 31.041 29.762 -0.106 0.000 1.872 84 H HN 0.205 nan 8.280 nan 0.000 0.541 85 V N 1.676 121.289 119.914 -0.501 0.000 2.469 85 V HA -0.235 3.892 4.120 0.011 0.000 0.251 85 V C 2.449 178.511 176.094 -0.054 0.000 1.064 85 V CA 2.502 64.659 62.300 -0.238 0.000 1.066 85 V CB -1.078 30.596 31.823 -0.248 0.000 0.667 85 V HN 0.881 nan 8.190 nan 0.000 0.461 86 T N -2.204 112.410 114.554 0.100 0.000 3.113 86 T HA 0.097 4.454 4.350 0.011 0.000 0.263 86 T C 0.469 175.236 174.700 0.113 0.000 1.143 86 T CA 0.494 62.700 62.100 0.176 0.000 1.090 86 T CB -0.425 68.625 68.868 0.304 0.000 0.922 86 T HN 0.328 nan 8.240 nan 0.000 0.521 87 L N 2.098 123.375 121.223 0.089 0.000 2.313 87 L HA 0.409 4.756 4.340 0.011 0.000 0.283 87 L C 1.482 178.365 176.870 0.022 0.000 1.013 87 L CA -0.723 54.147 54.840 0.051 0.000 0.816 87 L CB 1.922 44.009 42.059 0.047 0.000 1.236 87 L HN 0.135 nan 8.230 nan 0.000 0.419 88 S N 1.588 117.298 115.700 0.017 0.000 2.428 88 S HA -0.056 4.421 4.470 0.011 0.000 0.230 88 S C 0.383 174.983 174.600 0.000 0.000 1.014 88 S CA 0.275 58.479 58.200 0.007 0.000 0.957 88 S CB -0.180 63.024 63.200 0.008 0.000 0.784 88 S HN 0.738 nan 8.310 nan 0.000 0.499 89 Q N -0.518 119.283 119.800 0.001 0.000 2.462 89 Q HA 0.683 5.029 4.340 0.011 0.000 0.285 89 Q C -3.506 172.490 176.000 -0.007 0.000 1.035 89 Q CA -2.423 53.377 55.803 -0.005 0.000 0.799 89 Q CB 0.096 28.831 28.738 -0.004 0.000 1.452 89 Q HN -0.098 nan 8.270 nan 0.000 0.404 90 P HA 0.017 nan 4.420 nan 0.000 0.264 90 P C -1.189 176.101 177.300 -0.017 0.000 1.183 90 P CA -0.115 62.970 63.100 -0.024 0.000 0.763 90 P CB 0.451 32.132 31.700 -0.031 0.000 0.807 91 K N 3.725 124.112 120.400 -0.021 0.000 2.211 91 K HA 0.376 4.702 4.320 0.011 0.000 0.275 91 K C -0.570 176.022 176.600 -0.014 0.000 1.024 91 K CA -0.426 55.854 56.287 -0.012 0.000 0.887 91 K CB 0.415 32.909 32.500 -0.009 0.000 1.084 91 K HN 0.353 nan 8.250 nan 0.000 0.463 92 I N 5.179 125.749 120.570 -0.001 0.000 2.354 92 I HA 0.267 4.444 4.170 0.011 0.000 0.292 92 I C -0.540 175.593 176.117 0.026 0.000 0.989 92 I CA -0.981 60.323 61.300 0.007 0.000 1.188 92 I CB 1.533 39.538 38.000 0.009 0.000 1.342 92 I HN 0.308 nan 8.210 nan 0.000 0.457 93 V N 6.756 126.695 119.914 0.041 0.000 2.407 93 V HA 0.313 4.440 4.120 0.011 0.000 0.291 93 V C 0.266 176.423 176.094 0.104 0.000 1.018 93 V CA -0.994 61.348 62.300 0.070 0.000 0.842 93 V CB 1.812 33.684 31.823 0.081 0.000 0.996 93 V HN 0.647 nan 8.190 nan 0.000 0.426 94 K N 2.959 123.425 120.400 0.110 0.000 2.237 94 K HA 0.192 4.518 4.320 0.011 0.000 0.270 94 K C -0.509 176.232 176.600 0.234 0.000 1.015 94 K CA -0.474 55.905 56.287 0.152 0.000 0.949 94 K CB 1.150 33.713 32.500 0.105 0.000 0.976 94 K HN 0.673 nan 8.250 nan 0.000 0.472 95 W N 4.213 125.572 121.300 0.099 0.000 2.303 95 W HA 0.030 4.696 4.660 0.010 0.000 0.318 95 W C -0.450 176.142 176.519 0.122 0.000 1.362 95 W CA -0.144 57.272 57.345 0.118 0.000 1.234 95 W CB 0.314 29.858 29.460 0.138 0.000 1.248 95 W HN 0.428 nan 8.180 nan 0.000 0.546 96 D N 5.458 125.741 120.400 -0.196 0.000 2.408 96 D HA 0.218 4.864 4.640 0.011 0.000 0.243 96 D C 0.895 176.869 176.300 -0.545 0.000 1.075 96 D CA -0.417 53.367 54.000 -0.361 0.000 0.832 96 D CB 1.271 42.010 40.800 -0.102 0.000 1.162 96 D HN 0.582 nan 8.370 nan 0.000 0.515 97 R N 2.038 122.106 120.500 -0.721 0.000 2.241 97 R HA -0.094 4.252 4.340 0.011 0.000 0.224 97 R C 0.345 176.598 176.300 -0.078 0.000 1.101 97 R CA 0.788 56.611 56.100 -0.462 0.000 0.995 97 R CB 0.207 30.270 30.300 -0.395 0.000 0.870 97 R HN 0.265 nan 8.270 nan 0.000 0.463 98 D N -0.239 120.113 120.400 -0.080 0.000 2.670 98 D HA 0.218 4.864 4.640 0.011 0.000 0.255 98 D C -0.324 175.986 176.300 0.016 0.000 1.286 98 D CA 0.040 54.036 54.000 -0.007 0.000 0.830 98 D CB 0.366 41.154 40.800 -0.020 0.000 1.065 98 D HN -0.034 nan 8.370 nan 0.000 0.486 99 M N 0.000 119.630 119.600 0.050 0.000 2.572 99 M HA 0.000 4.486 4.480 0.011 0.000 0.227 99 M CA 0.000 55.343 55.300 0.072 0.000 0.988 99 M CB 0.000 32.637 32.600 0.062 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411