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 3kwo_1_D DATA FIRST_RESID 0 DATA SEQUENCE AXSVTKQLLQ XQADAHHLWV KFHNYHWNVK GLQFFSIHEY TEKAYEEXAE DATA SEQUENCE LFDSCAERVL QLGEKAITCQ KVLXENAKSP KVAKDCFTPL EVIELIKQDY DATA SEQUENCE EYLLAEFKKL NEAAEKESDT TTAAFAQENI AKYEKSLWXI GATLQGAC 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.583 177.584 -0.001 0.000 1.274 0 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 0 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 V N 3.721 123.641 119.914 0.010 0.000 2.307 3 V HA -0.118 4.002 4.120 0.000 0.000 0.245 3 V C 3.190 179.293 176.094 0.015 0.000 1.045 3 V CA 2.671 64.982 62.300 0.020 0.000 1.024 3 V CB -1.225 30.613 31.823 0.025 0.000 0.651 3 V HN 0.898 nan 8.190 nan 0.000 0.449 4 T N -1.808 112.748 114.554 0.003 0.000 2.904 4 T HA -0.211 4.139 4.350 0.000 0.000 0.267 4 T C 1.832 176.527 174.700 -0.008 0.000 1.059 4 T CA 1.490 63.586 62.100 -0.007 0.000 1.137 4 T CB -0.214 68.644 68.868 -0.016 0.000 0.879 4 T HN 0.404 nan 8.240 nan 0.000 0.467 5 K N 0.856 121.253 120.400 -0.006 0.000 2.026 5 K HA -0.178 4.142 4.320 0.000 0.000 0.208 5 K C 2.631 179.228 176.600 -0.006 0.000 1.048 5 K CA 1.572 57.855 56.287 -0.007 0.000 0.929 5 K CB -0.206 32.290 32.500 -0.006 0.000 0.713 5 K HN 0.316 nan 8.250 nan 0.000 0.439 6 Q N 0.759 120.557 119.800 -0.002 0.000 2.119 6 Q HA -0.067 4.273 4.340 0.000 0.000 0.201 6 Q C 1.855 177.856 176.000 0.001 0.000 0.972 6 Q CA 1.417 57.216 55.803 -0.007 0.000 0.847 6 Q CB -0.129 28.605 28.738 -0.007 0.000 0.903 6 Q HN 0.394 nan 8.270 nan 0.000 0.433 7 L N -0.451 120.786 121.223 0.022 0.000 2.046 7 L HA -0.187 4.153 4.340 0.000 0.000 0.208 7 L C 2.259 179.131 176.870 0.003 0.000 1.077 7 L CA 1.001 55.864 54.840 0.038 0.000 0.747 7 L CB -0.427 41.647 42.059 0.026 0.000 0.896 7 L HN 0.282 nan 8.230 nan 0.000 0.432 8 L N -0.959 120.256 121.223 -0.014 0.000 2.056 8 L HA -0.153 4.187 4.340 0.000 0.000 0.207 8 L C 1.668 178.536 176.870 -0.004 0.000 1.078 8 L CA 0.280 55.105 54.840 -0.024 0.000 0.749 8 L CB -0.349 41.694 42.059 -0.027 0.000 0.901 8 L HN 0.270 nan 8.230 nan 0.000 0.433 12 A N 1.075 123.985 122.820 0.151 0.000 1.930 12 A HA -0.149 4.171 4.320 0.000 0.000 0.217 12 A C 1.387 179.102 177.584 0.218 0.000 1.175 12 A CA 1.897 54.044 52.037 0.183 0.000 0.627 12 A CB -0.353 18.700 19.000 0.088 0.000 0.815 12 A HN 0.500 nan 8.150 nan 0.000 0.443 13 D N 0.055 120.560 120.400 0.175 0.000 2.149 13 D HA 0.024 4.664 4.640 0.000 0.000 0.201 13 D C 2.249 178.651 176.300 0.170 0.000 0.972 13 D CA 1.320 55.429 54.000 0.181 0.000 0.835 13 D CB -0.412 40.520 40.800 0.219 0.000 0.966 13 D HN 0.399 nan 8.370 nan 0.000 0.476 14 A N 0.857 123.794 122.820 0.195 0.000 1.883 14 A HA -0.248 4.072 4.320 0.000 0.000 0.217 14 A C 2.099 179.792 177.584 0.182 0.000 1.186 14 A CA 1.725 53.883 52.037 0.201 0.000 0.624 14 A CB -0.993 18.188 19.000 0.302 0.000 0.822 14 A HN 0.382 nan 8.150 nan 0.000 0.444 15 H N -1.251 117.917 119.070 0.163 0.000 2.319 15 H HA -0.230 4.326 4.556 0.000 0.000 0.299 15 H C 2.082 177.454 175.328 0.074 0.000 1.092 15 H CA 2.131 58.152 56.048 -0.045 0.000 1.302 15 H CB -0.512 29.211 29.762 -0.064 0.000 1.373 15 H HN 0.776 nan 8.280 nan 0.000 0.497 16 H N 0.485 119.533 119.070 -0.038 0.000 2.319 16 H HA -0.104 4.452 4.556 0.000 0.000 0.299 16 H C 2.551 177.725 175.328 -0.257 0.000 1.092 16 H CA 1.439 57.410 56.048 -0.128 0.000 1.302 16 H CB 0.092 29.823 29.762 -0.052 0.000 1.373 16 H HN 0.330 nan 8.280 nan 0.000 0.497 17 L N -0.612 120.389 121.223 -0.370 0.000 2.156 17 L HA -0.168 4.172 4.340 0.000 0.000 0.208 17 L C 2.532 178.885 176.870 -0.862 0.000 1.095 17 L CA 0.916 55.268 54.840 -0.813 0.000 0.770 17 L CB -0.461 41.115 42.059 -0.804 0.000 0.914 17 L HN 0.395 nan 8.230 nan 0.000 0.439 18 W N 0.356 121.310 121.300 -0.577 0.000 2.355 18 W HA -0.196 4.464 4.660 0.000 0.000 0.309 18 W C 2.224 178.552 176.519 -0.318 0.000 1.206 18 W CA 1.713 58.846 57.345 -0.352 0.000 1.284 18 W CB -0.234 29.056 29.460 -0.283 0.000 1.145 18 W HN -0.196 nan 8.180 nan 0.000 0.502 19 V N 1.237 120.997 119.914 -0.255 0.000 2.295 19 V HA -0.327 3.793 4.120 0.000 0.000 0.246 19 V C 2.469 178.270 176.094 -0.487 0.000 1.049 19 V CA 2.371 64.422 62.300 -0.416 0.000 1.024 19 V CB -1.110 30.554 31.823 -0.265 0.000 0.648 19 V HN 0.149 nan 8.190 nan 0.000 0.447 20 K N -0.700 119.365 120.400 -0.559 0.000 2.063 20 K HA -0.177 4.143 4.320 0.000 0.000 0.208 20 K C 2.112 178.270 176.600 -0.737 0.000 1.048 20 K CA 1.678 57.587 56.287 -0.630 0.000 0.928 20 K CB -0.200 31.874 32.500 -0.709 0.000 0.713 20 K HN 0.360 nan 8.250 nan 0.000 0.442 21 F N 0.638 120.134 119.950 -0.757 0.000 2.234 21 F HA -0.109 4.418 4.527 0.000 0.000 0.299 21 F C 2.091 177.477 175.800 -0.689 0.000 1.087 21 F CA 1.124 58.709 58.000 -0.692 0.000 1.340 21 F CB -1.181 37.607 39.000 -0.353 0.000 1.031 21 F HN 0.183 nan 8.300 nan 0.000 0.500 22 H N -0.643 117.979 119.070 -0.747 0.000 2.352 22 H HA -0.160 4.396 4.556 0.000 0.000 0.299 22 H C 2.219 176.833 175.328 -1.191 0.000 1.097 22 H CA 1.725 56.997 56.048 -1.293 0.000 1.311 22 H CB -0.369 28.246 29.762 -1.912 0.000 1.377 22 H HN 0.047 nan 8.280 nan 0.000 0.504 23 N N 0.129 118.473 118.700 -0.594 0.000 2.061 23 N HA -0.208 4.532 4.740 0.000 0.000 0.193 23 N C 1.402 176.975 175.510 0.105 0.000 1.030 23 N CA 1.586 54.580 53.050 -0.094 0.000 0.856 23 N CB -0.399 38.081 38.487 -0.011 0.000 1.023 23 N HN 0.297 nan 8.380 nan 0.000 0.424 24 Y N 0.041 120.236 120.300 -0.174 0.000 2.181 24 Y HA -0.113 4.437 4.550 0.000 0.000 0.288 24 Y C 2.611 178.481 175.900 -0.049 0.000 1.146 24 Y CA 1.326 59.255 58.100 -0.285 0.000 1.164 24 Y CB -1.512 36.701 38.460 -0.411 0.000 0.982 24 Y HN 0.400 nan 8.280 nan 0.000 0.515 25 H N -1.130 117.884 119.070 -0.093 0.000 2.387 25 H HA -0.185 4.371 4.556 0.000 0.000 0.299 25 H C 1.567 177.051 175.328 0.260 0.000 1.090 25 H CA 2.233 58.203 56.048 -0.129 0.000 1.332 25 H CB -0.259 29.250 29.762 -0.420 0.000 1.386 25 H HN 0.178 nan 8.280 nan 0.000 0.516 26 W N -0.051 121.435 121.300 0.310 0.000 2.539 26 W HA 0.144 4.804 4.660 0.000 0.000 0.281 26 W C 1.058 177.774 176.519 0.327 0.000 1.220 26 W CA 0.564 58.085 57.345 0.293 0.000 1.332 26 W CB -0.604 29.003 29.460 0.245 0.000 1.095 26 W HN 0.323 nan 8.180 nan 0.000 0.571 27 N N -0.596 118.458 118.700 0.590 0.000 2.187 27 N HA 0.061 4.801 4.740 0.000 0.000 0.212 27 N C 0.084 175.898 175.510 0.506 0.000 1.152 27 N CA -0.191 53.163 53.050 0.505 0.000 0.872 27 N CB 1.341 40.133 38.487 0.509 0.000 1.025 27 N HN -0.283 nan 8.380 nan 0.000 0.514 28 V N 1.407 121.627 119.914 0.510 0.000 2.811 28 V HA 0.193 4.313 4.120 0.000 0.000 0.302 28 V C -0.640 175.704 176.094 0.417 0.000 1.063 28 V CA 0.205 62.762 62.300 0.429 0.000 1.088 28 V CB 0.831 32.820 31.823 0.277 0.000 0.982 28 V HN 0.042 nan 8.190 nan 0.000 0.485 29 K N 4.314 124.884 120.400 0.283 0.000 2.422 29 K HA 0.805 5.125 4.320 0.000 0.000 0.251 29 K C -0.136 176.559 176.600 0.159 0.000 0.933 29 K CA 0.175 56.575 56.287 0.188 0.000 0.798 29 K CB 1.677 34.234 32.500 0.095 0.000 1.238 29 K HN 1.294 nan 8.250 nan 0.000 0.428 30 G N 0.467 109.349 108.800 0.136 0.000 2.343 30 G HA2 -0.100 3.860 3.960 0.000 0.000 0.465 30 G HA3 -0.100 3.860 3.960 0.000 0.000 0.465 30 G C -0.177 174.799 174.900 0.125 0.000 1.282 30 G CA -0.544 44.616 45.100 0.099 0.000 0.996 30 G HN 0.392 nan 8.290 nan 0.000 0.521 31 L N -0.121 121.152 121.223 0.084 0.000 2.131 31 L HA 0.113 4.453 4.340 0.000 0.000 0.210 31 L C 2.300 179.241 176.870 0.117 0.000 1.092 31 L CA 2.696 57.585 54.840 0.083 0.000 0.759 31 L CB -0.634 41.453 42.059 0.046 0.000 0.903 31 L HN 0.595 nan 8.230 nan 0.000 0.435 32 Q N -1.701 118.159 119.800 0.101 0.000 2.228 32 Q HA 0.035 4.375 4.340 0.000 0.000 0.211 32 Q C 1.323 177.388 176.000 0.108 0.000 0.890 32 Q CA -0.011 55.840 55.803 0.080 0.000 0.953 32 Q CB -0.557 28.185 28.738 0.007 0.000 1.053 32 Q HN 0.472 nan 8.270 nan 0.000 0.471 33 F N 0.315 120.306 119.950 0.068 0.000 2.063 33 F HA -0.335 4.192 4.527 0.000 0.000 0.298 33 F C 1.543 177.423 175.800 0.134 0.000 1.105 33 F CA 1.651 59.704 58.000 0.089 0.000 1.215 33 F CB -0.240 38.810 39.000 0.084 0.000 0.972 33 F HN 0.276 nan 8.300 nan 0.000 0.483 34 F N 1.211 121.118 119.950 -0.073 0.000 2.146 34 F HA -0.123 4.404 4.527 0.000 0.000 0.298 34 F C 2.854 178.568 175.800 -0.143 0.000 1.096 34 F CA 1.743 59.639 58.000 -0.173 0.000 1.275 34 F CB -0.969 38.068 39.000 0.061 0.000 1.008 34 F HN 0.142 nan 8.300 nan 0.000 0.480 35 S N 0.222 115.863 115.700 -0.098 0.000 2.402 35 S HA -0.143 4.327 4.470 0.000 0.000 0.229 35 S C 2.070 176.547 174.600 -0.205 0.000 1.021 35 S CA 1.164 59.264 58.200 -0.167 0.000 0.974 35 S CB -0.835 62.328 63.200 -0.062 0.000 0.800 35 S HN 0.306 nan 8.310 nan 0.000 0.484 36 I N 2.108 122.553 120.570 -0.209 0.000 2.252 36 I HA -0.092 4.078 4.170 0.000 0.000 0.245 36 I C 2.585 178.577 176.117 -0.207 0.000 1.102 36 I CA 1.640 62.827 61.300 -0.188 0.000 1.385 36 I CB -1.635 36.266 38.000 -0.165 0.000 1.064 36 I HN 0.416 nan 8.210 nan 0.000 0.414 37 H N 1.637 120.399 119.070 -0.513 0.000 2.319 37 H HA -0.166 4.390 4.556 0.000 0.000 0.299 37 H C 2.103 177.236 175.328 -0.325 0.000 1.092 37 H CA 2.011 57.725 56.048 -0.556 0.000 1.302 37 H CB 0.258 29.410 29.762 -1.016 0.000 1.373 37 H HN 0.152 nan 8.280 nan 0.000 0.497 38 E N -0.338 119.590 120.200 -0.455 0.000 2.072 38 E HA -0.202 4.148 4.350 0.000 0.000 0.191 38 E C 2.139 178.565 176.600 -0.290 0.000 0.985 38 E CA 1.097 57.254 56.400 -0.405 0.000 0.801 38 E CB -0.762 28.667 29.700 -0.452 0.000 0.750 38 E HN 0.614 nan 8.360 nan 0.000 0.452 39 Y N 2.104 122.209 120.300 -0.326 0.000 2.128 39 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 39 Y C 2.506 178.205 175.900 -0.334 0.000 1.154 39 Y CA 2.550 60.480 58.100 -0.284 0.000 1.149 39 Y CB -0.341 37.969 38.460 -0.250 0.000 0.976 39 Y HN 0.123 nan 8.280 nan 0.000 0.505 40 T N -2.468 111.938 114.554 -0.247 0.000 3.023 40 T HA -0.107 4.243 4.350 0.000 0.000 0.266 40 T C 1.674 175.968 174.700 -0.677 0.000 1.093 40 T CA 1.108 62.980 62.100 -0.380 0.000 1.129 40 T CB -0.312 68.440 68.868 -0.192 0.000 0.899 40 T HN 0.540 nan 8.240 nan 0.000 0.491 41 E N 1.509 121.234 120.200 -0.792 0.000 2.047 41 E HA -0.149 4.201 4.350 0.000 0.000 0.191 41 E C 2.274 178.189 176.600 -1.141 0.000 0.987 41 E CA 0.958 56.523 56.400 -1.392 0.000 0.799 41 E CB -0.100 29.100 29.700 -0.833 0.000 0.752 41 E HN 0.558 nan 8.360 nan 0.000 0.449 42 K N 0.111 120.111 120.400 -0.665 0.000 2.063 42 K HA -0.167 4.153 4.320 0.000 0.000 0.208 42 K C 1.988 178.346 176.600 -0.404 0.000 1.048 42 K CA 1.277 57.283 56.287 -0.467 0.000 0.928 42 K CB -0.175 32.091 32.500 -0.389 0.000 0.713 42 K HN 0.153 nan 8.250 nan 0.000 0.442 43 A N 0.773 123.310 122.820 -0.472 0.000 1.902 43 A HA -0.177 4.143 4.320 0.000 0.000 0.217 43 A C 2.081 179.751 177.584 0.144 0.000 1.181 43 A CA 1.581 53.508 52.037 -0.183 0.000 0.623 43 A CB -0.948 17.817 19.000 -0.392 0.000 0.818 43 A HN 0.651 nan 8.150 nan 0.000 0.443 44 Y N 0.031 120.316 120.300 -0.025 0.000 2.352 44 Y HA 0.012 4.562 4.550 0.000 0.000 0.292 44 Y C 1.703 177.685 175.900 0.138 0.000 1.136 44 Y CA 1.042 59.135 58.100 -0.012 0.000 1.227 44 Y CB -0.997 37.106 38.460 -0.595 0.000 0.991 44 Y HN 0.421 nan 8.280 nan 0.000 0.545 45 E N 0.985 121.240 120.200 0.093 0.000 2.077 45 E HA -0.118 4.232 4.350 0.000 0.000 0.193 45 E C 0.703 177.421 176.600 0.197 0.000 0.989 45 E CA 1.053 57.565 56.400 0.186 0.000 0.800 45 E CB -0.084 29.613 29.700 -0.004 0.000 0.746 45 E HN 0.664 nan 8.360 nan 0.000 0.452 49 E N 0.106 120.433 120.200 0.211 0.000 2.077 49 E HA -0.164 4.186 4.350 0.000 0.000 0.193 49 E C 1.858 178.591 176.600 0.222 0.000 0.989 49 E CA 1.522 58.033 56.400 0.184 0.000 0.800 49 E CB -0.116 29.678 29.700 0.155 0.000 0.746 49 E HN 0.492 nan 8.360 nan 0.000 0.452 50 L N 0.645 122.037 121.223 0.281 0.000 2.046 50 L HA -0.144 4.196 4.340 0.000 0.000 0.208 50 L C 2.084 179.135 176.870 0.302 0.000 1.077 50 L CA 1.466 56.513 54.840 0.345 0.000 0.747 50 L CB -0.567 41.722 42.059 0.384 0.000 0.896 50 L HN 0.064 nan 8.230 nan 0.000 0.432 51 F N 0.710 120.728 119.950 0.114 0.000 2.065 51 F HA -0.310 4.217 4.527 0.000 0.000 0.298 51 F C 2.296 178.107 175.800 0.019 0.000 1.112 51 F CA 2.317 60.347 58.000 0.050 0.000 1.212 51 F CB -0.605 38.386 39.000 -0.016 0.000 0.975 51 F HN 0.309 nan 8.300 nan 0.000 0.476 52 D N -0.654 119.799 120.400 0.089 0.000 2.117 52 D HA -0.153 4.487 4.640 0.000 0.000 0.197 52 D C 2.259 178.495 176.300 -0.107 0.000 0.987 52 D CA 1.690 55.657 54.000 -0.056 0.000 0.829 52 D CB -0.186 40.646 40.800 0.054 0.000 0.961 52 D HN 0.303 nan 8.370 nan 0.000 0.460 53 S N -1.002 114.672 115.700 -0.043 0.000 2.368 53 S HA -0.175 4.295 4.470 0.000 0.000 0.225 53 S C 2.327 176.775 174.600 -0.254 0.000 1.030 53 S CA 1.004 59.114 58.200 -0.149 0.000 0.999 53 S CB -0.520 62.626 63.200 -0.090 0.000 0.844 53 S HN 0.461 nan 8.310 nan 0.000 0.459 54 C N 1.776 121.006 119.300 -0.116 0.000 2.436 54 C HA -0.007 4.453 4.460 0.000 0.000 0.277 54 C C 3.106 177.991 174.990 -0.175 0.000 1.241 54 C CA 0.488 59.447 59.018 -0.097 0.000 1.721 54 C CB -1.575 26.181 27.740 0.026 0.000 2.043 54 C HN 0.675 nan 8.230 nan 0.000 0.472 55 A N 0.731 123.398 122.820 -0.255 0.000 1.873 55 A HA -0.263 4.057 4.320 0.000 0.000 0.218 55 A C 1.983 179.451 177.584 -0.193 0.000 1.193 55 A CA 2.093 53.967 52.037 -0.271 0.000 0.629 55 A CB -0.706 18.052 19.000 -0.404 0.000 0.826 55 A HN 0.741 nan 8.150 nan 0.000 0.447 56 E N -1.341 118.748 120.200 -0.185 0.000 2.150 56 E HA -0.181 4.169 4.350 0.000 0.000 0.193 56 E C 2.254 178.766 176.600 -0.148 0.000 0.985 56 E CA 1.001 57.313 56.400 -0.147 0.000 0.814 56 E CB -0.093 29.530 29.700 -0.128 0.000 0.752 56 E HN 0.457 nan 8.360 nan 0.000 0.466 57 R N 0.941 121.327 120.500 -0.190 0.000 2.075 57 R HA -0.102 4.238 4.340 0.000 0.000 0.232 57 R C 2.073 178.305 176.300 -0.113 0.000 1.126 57 R CA 0.956 56.951 56.100 -0.175 0.000 0.963 57 R CB -0.685 29.461 30.300 -0.256 0.000 0.858 57 R HN 0.005 nan 8.270 nan 0.000 0.435 58 V N 0.876 120.725 119.914 -0.107 0.000 2.287 58 V HA -0.274 3.846 4.120 0.000 0.000 0.248 58 V C 2.312 178.363 176.094 -0.072 0.000 1.053 58 V CA 2.029 64.282 62.300 -0.079 0.000 1.027 58 V CB -0.482 31.290 31.823 -0.085 0.000 0.646 58 V HN 0.301 nan 8.190 nan 0.000 0.447 59 L N -0.743 120.430 121.223 -0.084 0.000 2.046 59 L HA -0.246 4.094 4.340 0.000 0.000 0.208 59 L C 2.677 179.512 176.870 -0.059 0.000 1.077 59 L CA 1.667 56.466 54.840 -0.070 0.000 0.747 59 L CB -0.647 41.367 42.059 -0.075 0.000 0.896 59 L HN 0.348 nan 8.230 nan 0.000 0.432 60 Q N -0.091 119.670 119.800 -0.066 0.000 2.181 60 Q HA -0.180 4.160 4.340 0.000 0.000 0.205 60 Q C 2.013 177.987 176.000 -0.044 0.000 0.980 60 Q CA 1.261 57.031 55.803 -0.055 0.000 0.862 60 Q CB -0.120 28.580 28.738 -0.064 0.000 0.905 60 Q HN 0.510 nan 8.270 nan 0.000 0.429 61 L N -0.767 120.429 121.223 -0.045 0.000 2.627 61 L HA 0.129 4.469 4.340 0.000 0.000 0.233 61 L C 0.933 177.785 176.870 -0.030 0.000 1.144 61 L CA 0.329 55.149 54.840 -0.033 0.000 0.892 61 L CB -0.021 42.020 42.059 -0.030 0.000 1.039 61 L HN 0.448 nan 8.230 nan 0.000 0.442 62 G N -0.626 108.154 108.800 -0.033 0.000 2.141 62 G HA2 -0.191 3.769 3.960 0.000 0.000 0.242 62 G HA3 -0.191 3.769 3.960 0.000 0.000 0.242 62 G C 0.134 175.016 174.900 -0.030 0.000 0.982 62 G CA -0.151 44.932 45.100 -0.029 0.000 0.662 62 G HN 0.310 nan 8.290 nan 0.000 0.527 63 E N -0.238 119.941 120.200 -0.035 0.000 2.303 63 E HA 0.566 4.916 4.350 0.000 0.000 0.254 63 E C 0.084 176.657 176.600 -0.044 0.000 0.979 63 E CA -0.749 55.629 56.400 -0.036 0.000 0.843 63 E CB 0.939 30.618 29.700 -0.034 0.000 1.245 63 E HN 0.302 nan 8.360 nan 0.000 0.413 64 K N 0.473 120.847 120.400 -0.044 0.000 2.183 64 K HA 0.552 4.872 4.320 0.000 0.000 0.274 64 K C -0.211 176.351 176.600 -0.064 0.000 1.009 64 K CA -0.464 55.792 56.287 -0.051 0.000 0.888 64 K CB 1.677 34.152 32.500 -0.041 0.000 1.078 64 K HN 0.508 nan 8.250 nan 0.000 0.459 65 A N 3.425 126.195 122.820 -0.085 0.000 2.327 65 A HA 0.261 4.581 4.320 0.000 0.000 0.255 65 A C 0.128 177.653 177.584 -0.098 0.000 1.099 65 A CA -0.371 51.597 52.037 -0.116 0.000 0.801 65 A CB 0.074 18.976 19.000 -0.165 0.000 1.062 65 A HN 0.735 nan 8.150 nan 0.000 0.496 66 I N 0.360 120.865 120.570 -0.109 0.000 2.441 66 I HA 0.181 4.351 4.170 0.000 0.000 0.287 66 I C 1.264 177.343 176.117 -0.064 0.000 1.049 66 I CA 0.515 61.773 61.300 -0.071 0.000 1.381 66 I CB 1.413 39.381 38.000 -0.052 0.000 1.409 66 I HN 0.835 nan 8.210 nan 0.000 0.523 67 T N 0.404 114.933 114.554 -0.042 0.000 3.043 67 T HA 0.118 4.468 4.350 0.000 0.000 0.272 67 T C 0.145 174.831 174.700 -0.023 0.000 0.990 67 T CA -0.270 61.815 62.100 -0.026 0.000 0.897 67 T CB -0.107 68.745 68.868 -0.028 0.000 1.111 67 T HN 0.555 nan 8.240 nan 0.000 0.529 68 C N 2.395 121.675 119.300 -0.033 0.000 2.281 68 C HA 0.450 4.910 4.460 0.000 0.000 0.325 68 C C 1.911 176.863 174.990 -0.062 0.000 1.282 68 C CA -0.378 58.618 59.018 -0.038 0.000 1.640 68 C CB 0.551 28.274 27.740 -0.029 0.000 2.288 68 C HN 0.624 nan 8.230 nan 0.000 0.507 69 Q N 2.297 122.053 119.800 -0.074 0.000 2.133 69 Q HA -0.261 4.079 4.340 0.000 0.000 0.208 69 Q C 2.050 178.011 176.000 -0.065 0.000 0.991 69 Q CA 2.164 57.905 55.803 -0.103 0.000 0.867 69 Q CB 0.030 28.740 28.738 -0.046 0.000 0.911 69 Q HN 0.832 nan 8.270 nan 0.000 0.417 70 K N -0.039 120.341 120.400 -0.034 0.000 2.026 70 K HA -0.140 4.180 4.320 0.000 0.000 0.208 70 K C 1.958 178.546 176.600 -0.020 0.000 1.048 70 K CA 1.296 57.572 56.287 -0.017 0.000 0.929 70 K CB 0.064 32.557 32.500 -0.011 0.000 0.713 70 K HN 0.040 nan 8.250 nan 0.000 0.439 71 V N 2.176 122.074 119.914 -0.027 0.000 2.332 71 V HA -0.204 3.916 4.120 0.000 0.000 0.248 71 V C 1.780 177.860 176.094 -0.024 0.000 1.055 71 V CA 1.191 63.476 62.300 -0.024 0.000 1.038 71 V CB -0.445 31.363 31.823 -0.025 0.000 0.651 71 V HN 0.234 nan 8.190 nan 0.000 0.450 75 N N 1.256 119.942 118.700 -0.023 0.000 2.392 75 N HA 0.165 4.905 4.740 0.000 0.000 0.177 75 N C 0.262 175.758 175.510 -0.025 0.000 1.066 75 N CA 0.747 53.787 53.050 -0.015 0.000 0.895 75 N CB 0.373 38.859 38.487 -0.001 0.000 0.988 75 N HN 0.146 nan 8.380 nan 0.000 0.457 76 A N 0.897 123.681 122.820 -0.061 0.000 2.540 76 A HA 0.075 4.395 4.320 0.000 0.000 0.239 76 A C 0.805 178.290 177.584 -0.165 0.000 1.061 76 A CA 0.535 52.492 52.037 -0.134 0.000 0.758 76 A CB 0.208 19.008 19.000 -0.334 0.000 0.991 76 A HN 0.236 nan 8.150 nan 0.000 0.502 77 K N 1.059 121.395 120.400 -0.106 0.000 2.517 77 K HA 0.097 4.417 4.320 0.000 0.000 0.210 77 K C 0.406 176.829 176.600 -0.294 0.000 1.166 77 K CA 0.442 56.677 56.287 -0.086 0.000 1.030 77 K CB 0.626 33.175 32.500 0.082 0.000 0.974 77 K HN 0.833 nan 8.250 nan 0.000 0.585 78 S N 1.582 116.988 115.700 -0.489 0.000 2.600 78 S HA 0.262 4.732 4.470 0.000 0.000 0.265 78 S C -2.567 171.834 174.600 -0.331 0.000 1.325 78 S CA -1.221 56.413 58.200 -0.943 0.000 1.002 78 S CB 0.291 63.181 63.200 -0.515 0.000 0.921 78 S HN -0.153 nan 8.310 nan 0.000 0.554 79 P HA 0.120 nan 4.420 nan 0.000 0.264 79 P C -0.434 176.915 177.300 0.081 0.000 1.183 79 P CA 0.048 63.115 63.100 -0.054 0.000 0.763 79 P CB 0.299 31.993 31.700 -0.011 0.000 0.807 80 K N 1.999 122.453 120.400 0.090 0.000 2.174 80 K HA 0.415 4.736 4.320 0.000 0.000 0.275 80 K C -0.134 176.540 176.600 0.122 0.000 1.015 80 K CA -0.627 55.743 56.287 0.139 0.000 0.933 80 K CB 1.398 33.954 32.500 0.094 0.000 1.025 80 K HN 0.313 nan 8.250 nan 0.000 0.463 81 V N -1.604 118.393 119.914 0.138 0.000 2.680 81 V HA 0.620 4.740 4.120 0.000 0.000 0.309 81 V C 0.445 176.636 176.094 0.161 0.000 1.052 81 V CA -0.555 61.851 62.300 0.177 0.000 0.908 81 V CB 1.574 33.569 31.823 0.286 0.000 1.001 81 V HN 0.779 nan 8.190 nan 0.000 0.431 82 A N 3.223 126.126 122.820 0.138 0.000 2.220 82 A HA 0.343 4.663 4.320 0.000 0.000 0.211 82 A C 1.048 178.677 177.584 0.076 0.000 1.176 82 A CA 0.087 52.181 52.037 0.095 0.000 0.834 82 A CB -0.086 18.953 19.000 0.063 0.000 0.868 82 A HN 0.811 nan 8.150 nan 0.000 0.488 83 K N 0.978 121.432 120.400 0.090 0.000 2.107 83 K HA 0.307 4.628 4.320 0.000 0.000 0.251 83 K C -0.867 175.678 176.600 -0.092 0.000 1.012 83 K CA 0.091 56.326 56.287 -0.086 0.000 0.920 83 K CB 0.611 32.941 32.500 -0.283 0.000 1.033 83 K HN 0.319 nan 8.250 nan 0.000 0.478 84 D N -1.056 119.185 120.400 -0.265 0.000 2.712 84 D HA 0.093 4.733 4.640 0.000 0.000 0.300 84 D C -0.633 175.522 176.300 -0.242 0.000 1.521 84 D CA -0.332 53.607 54.000 -0.101 0.000 0.790 84 D CB -0.539 40.287 40.800 0.044 0.000 1.155 84 D HN 0.291 nan 8.370 nan 0.000 0.456 85 C N 0.538 119.416 119.300 -0.703 0.000 2.811 85 C HA 0.797 5.257 4.460 0.000 0.000 0.352 85 C C -2.104 172.447 174.990 -0.731 0.000 1.098 85 C CA -0.555 58.195 59.018 -0.446 0.000 1.295 85 C CB 0.066 27.691 27.740 -0.192 0.000 1.758 85 C HN 0.192 nan 8.230 nan 0.000 0.488 86 F N 2.895 122.896 119.950 0.084 0.000 2.601 86 F HA 0.606 5.133 4.527 0.000 0.000 0.309 86 F C 0.733 176.552 175.800 0.031 0.000 1.089 86 F CA -0.451 57.575 58.000 0.044 0.000 0.940 86 F CB 1.961 40.977 39.000 0.027 0.000 1.273 86 F HN 0.651 nan 8.300 nan 0.000 0.450 87 T N -1.227 113.433 114.554 0.178 0.000 2.849 87 T HA 0.311 4.661 4.350 0.000 0.000 0.284 87 T C -2.187 172.557 174.700 0.075 0.000 1.004 87 T CA -1.702 60.461 62.100 0.105 0.000 1.021 87 T CB 1.515 70.413 68.868 0.051 0.000 1.013 87 T HN 0.263 nan 8.240 nan 0.000 0.527 88 P HA -0.026 nan 4.420 nan 0.000 0.215 88 P C 1.751 178.995 177.300 -0.093 0.000 1.157 88 P CA 0.979 64.057 63.100 -0.037 0.000 0.868 88 P CB -0.105 31.577 31.700 -0.029 0.000 0.788 89 L N -0.723 120.460 121.223 -0.067 0.000 2.131 89 L HA -0.184 4.156 4.340 0.000 0.000 0.210 89 L C 2.421 179.231 176.870 -0.100 0.000 1.092 89 L CA 1.499 56.285 54.840 -0.090 0.000 0.759 89 L CB -0.814 41.208 42.059 -0.061 0.000 0.903 89 L HN 0.028 nan 8.230 nan 0.000 0.435 90 E N -0.474 119.693 120.200 -0.055 0.000 2.077 90 E HA -0.197 4.154 4.350 0.000 0.000 0.193 90 E C 2.281 178.768 176.600 -0.188 0.000 0.989 90 E CA 1.331 57.706 56.400 -0.040 0.000 0.800 90 E CB -0.001 29.759 29.700 0.101 0.000 0.746 90 E HN 0.247 nan 8.360 nan 0.000 0.452 91 V N 1.224 120.967 119.914 -0.285 0.000 2.295 91 V HA -0.271 3.849 4.120 0.000 0.000 0.246 91 V C 2.200 177.957 176.094 -0.562 0.000 1.049 91 V CA 1.613 63.532 62.300 -0.635 0.000 1.024 91 V CB -0.369 31.122 31.823 -0.553 0.000 0.648 91 V HN 0.273 nan 8.190 nan 0.000 0.447 92 I N -0.108 120.235 120.570 -0.379 0.000 2.286 92 I HA -0.262 3.908 4.170 0.000 0.000 0.248 92 I C 2.555 178.502 176.117 -0.282 0.000 1.115 92 I CA 1.870 62.960 61.300 -0.350 0.000 1.392 92 I CB -0.337 37.485 38.000 -0.296 0.000 1.065 92 I HN 0.381 nan 8.210 nan 0.000 0.418 93 E N 1.168 121.235 120.200 -0.222 0.000 2.072 93 E HA -0.198 4.152 4.350 0.000 0.000 0.191 93 E C 2.325 178.831 176.600 -0.157 0.000 0.985 93 E CA 1.027 57.337 56.400 -0.152 0.000 0.801 93 E CB 0.013 29.655 29.700 -0.096 0.000 0.750 93 E HN 0.437 nan 8.360 nan 0.000 0.452 94 L N 0.746 121.823 121.223 -0.244 0.000 2.056 94 L HA -0.184 4.156 4.340 0.000 0.000 0.207 94 L C 2.488 179.251 176.870 -0.180 0.000 1.078 94 L CA 0.675 55.384 54.840 -0.218 0.000 0.749 94 L CB -0.333 41.486 42.059 -0.400 0.000 0.901 94 L HN 0.279 nan 8.230 nan 0.000 0.433 95 I N 0.229 120.589 120.570 -0.349 0.000 2.286 95 I HA -0.311 3.859 4.170 0.000 0.000 0.248 95 I C 2.617 178.549 176.117 -0.308 0.000 1.115 95 I CA 1.437 62.508 61.300 -0.381 0.000 1.392 95 I CB -0.625 37.028 38.000 -0.580 0.000 1.065 95 I HN 0.365 nan 8.210 nan 0.000 0.418 96 K N 1.146 121.433 120.400 -0.189 0.000 2.032 96 K HA -0.282 4.038 4.320 0.000 0.000 0.209 96 K C 2.217 178.851 176.600 0.057 0.000 1.048 96 K CA 1.882 58.146 56.287 -0.038 0.000 0.927 96 K CB -0.187 32.291 32.500 -0.036 0.000 0.712 96 K HN 0.269 nan 8.250 nan 0.000 0.441 97 Q N 0.130 119.952 119.800 0.038 0.000 2.084 97 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 97 Q C 1.311 177.409 176.000 0.164 0.000 0.978 97 Q CA 1.989 57.848 55.803 0.094 0.000 0.844 97 Q CB 0.053 28.831 28.738 0.067 0.000 0.898 97 Q HN 0.396 nan 8.270 nan 0.000 0.426 98 D N -0.560 119.942 120.400 0.169 0.000 2.144 98 D HA -0.159 4.481 4.640 0.000 0.000 0.200 98 D C 1.686 178.241 176.300 0.425 0.000 0.978 98 D CA 0.983 55.152 54.000 0.283 0.000 0.833 98 D CB -0.213 40.826 40.800 0.398 0.000 0.961 98 D HN 0.357 nan 8.370 nan 0.000 0.470 99 Y N 1.553 121.958 120.300 0.176 0.000 2.263 99 Y HA -0.031 4.519 4.550 0.000 0.000 0.292 99 Y C 2.328 178.275 175.900 0.078 0.000 1.130 99 Y CA 0.302 58.459 58.100 0.095 0.000 1.179 99 Y CB -0.634 37.948 38.460 0.204 0.000 0.998 99 Y HN 0.099 nan 8.280 nan 0.000 0.532 100 E N -1.037 119.332 120.200 0.280 0.000 2.077 100 E HA -0.273 4.077 4.350 0.000 0.000 0.193 100 E C 1.950 178.645 176.600 0.158 0.000 0.989 100 E CA 1.459 57.973 56.400 0.190 0.000 0.800 100 E CB -0.456 29.340 29.700 0.161 0.000 0.746 100 E HN 0.515 nan 8.360 nan 0.000 0.452 101 Y N 1.293 121.638 120.300 0.074 0.000 2.145 101 Y HA -0.221 4.329 4.550 0.000 0.000 0.286 101 Y C 1.954 177.837 175.900 -0.029 0.000 1.145 101 Y CA 1.423 59.542 58.100 0.031 0.000 1.148 101 Y CB -0.207 38.280 38.460 0.046 0.000 0.981 101 Y HN -0.049 nan 8.280 nan 0.000 0.507 102 L N -0.551 120.697 121.223 0.041 0.000 2.012 102 L HA -0.254 4.086 4.340 0.000 0.000 0.210 102 L C 2.486 179.270 176.870 -0.145 0.000 1.073 102 L CA 1.449 56.171 54.840 -0.197 0.000 0.748 102 L CB -0.802 41.088 42.059 -0.282 0.000 0.891 102 L HN 0.376 nan 8.230 nan 0.000 0.431 103 L N 0.091 121.310 121.223 -0.007 0.000 2.042 103 L HA -0.182 4.158 4.340 0.000 0.000 0.210 103 L C 2.592 179.486 176.870 0.040 0.000 1.076 103 L CA 2.113 57.023 54.840 0.117 0.000 0.749 103 L CB -0.706 41.432 42.059 0.131 0.000 0.893 103 L HN 0.154 nan 8.230 nan 0.000 0.432 104 A N -0.981 121.802 122.820 -0.062 0.000 1.933 104 A HA -0.151 4.169 4.320 0.000 0.000 0.218 104 A C 2.146 179.629 177.584 -0.169 0.000 1.175 104 A CA 1.582 53.560 52.037 -0.099 0.000 0.628 104 A CB -0.539 18.389 19.000 -0.119 0.000 0.814 104 A HN 0.546 nan 8.150 nan 0.000 0.444 105 E N -0.662 119.338 120.200 -0.333 0.000 2.106 105 E HA -0.118 4.232 4.350 0.000 0.000 0.192 105 E C 1.655 178.093 176.600 -0.270 0.000 0.984 105 E CA 0.842 57.012 56.400 -0.384 0.000 0.806 105 E CB -0.433 28.905 29.700 -0.603 0.000 0.750 105 E HN 0.673 nan 8.360 nan 0.000 0.458 106 F N 1.568 121.431 119.950 -0.145 0.000 2.234 106 F HA -0.092 4.435 4.527 0.000 0.000 0.299 106 F C 2.290 178.038 175.800 -0.087 0.000 1.087 106 F CA 1.043 58.970 58.000 -0.122 0.000 1.340 106 F CB -0.165 38.757 39.000 -0.130 0.000 1.031 106 F HN -0.059 nan 8.300 nan 0.000 0.500 107 K N 0.069 120.528 120.400 0.097 0.000 2.155 107 K HA -0.173 4.147 4.320 0.000 0.000 0.203 107 K C 2.076 178.687 176.600 0.018 0.000 1.052 107 K CA 1.047 57.362 56.287 0.048 0.000 0.948 107 K CB -0.156 32.361 32.500 0.028 0.000 0.728 107 K HN 0.131 nan 8.250 nan 0.000 0.448 108 K N 1.155 121.546 120.400 -0.015 0.000 2.057 108 K HA -0.168 4.152 4.320 0.000 0.000 0.207 108 K C 2.096 178.695 176.600 -0.003 0.000 1.049 108 K CA 0.977 57.249 56.287 -0.025 0.000 0.931 108 K CB -0.082 32.379 32.500 -0.065 0.000 0.714 108 K HN -0.015 nan 8.250 nan 0.000 0.440 109 L N 2.010 123.238 121.223 0.009 0.000 2.046 109 L HA -0.190 4.150 4.340 0.000 0.000 0.208 109 L C 1.964 178.874 176.870 0.066 0.000 1.077 109 L CA 1.846 56.715 54.840 0.049 0.000 0.747 109 L CB -0.879 41.236 42.059 0.093 0.000 0.896 109 L HN 0.349 nan 8.230 nan 0.000 0.432 110 N N -0.868 117.871 118.700 0.065 0.000 2.069 110 N HA -0.223 4.517 4.740 0.000 0.000 0.191 110 N C 1.613 177.144 175.510 0.035 0.000 1.031 110 N CA 1.404 54.484 53.050 0.051 0.000 0.852 110 N CB 0.066 38.576 38.487 0.038 0.000 1.018 110 N HN 0.419 nan 8.380 nan 0.000 0.423 111 E N 0.841 121.056 120.200 0.025 0.000 2.077 111 E HA -0.136 4.214 4.350 0.000 0.000 0.193 111 E C 1.955 178.566 176.600 0.018 0.000 0.989 111 E CA 0.984 57.394 56.400 0.017 0.000 0.800 111 E CB -0.469 29.236 29.700 0.009 0.000 0.746 111 E HN 0.481 nan 8.360 nan 0.000 0.452 112 A N 1.469 124.301 122.820 0.020 0.000 1.902 112 A HA -0.080 4.240 4.320 0.000 0.000 0.217 112 A C 2.427 180.026 177.584 0.026 0.000 1.181 112 A CA 2.046 54.095 52.037 0.019 0.000 0.623 112 A CB -0.556 18.455 19.000 0.019 0.000 0.818 112 A HN 0.267 nan 8.150 nan 0.000 0.443 113 A N -0.180 122.663 122.820 0.038 0.000 1.902 113 A HA -0.199 4.121 4.320 0.000 0.000 0.217 113 A C 2.041 179.643 177.584 0.029 0.000 1.181 113 A CA 1.837 53.899 52.037 0.042 0.000 0.623 113 A CB -0.583 18.454 19.000 0.062 0.000 0.818 113 A HN 0.705 nan 8.150 nan 0.000 0.443 114 E N 0.223 120.438 120.200 0.025 0.000 2.058 114 E HA -0.256 4.094 4.350 0.000 0.000 0.194 114 E C 1.816 178.425 176.600 0.014 0.000 0.997 114 E CA 1.643 58.054 56.400 0.018 0.000 0.801 114 E CB -0.172 29.537 29.700 0.015 0.000 0.746 114 E HN 0.632 nan 8.360 nan 0.000 0.450 115 K N -0.070 120.338 120.400 0.013 0.000 2.283 115 K HA -0.105 4.215 4.320 0.000 0.000 0.202 115 K C 1.549 178.154 176.600 0.009 0.000 1.048 115 K CA 1.221 57.514 56.287 0.009 0.000 0.948 115 K CB 0.059 32.563 32.500 0.008 0.000 0.742 115 K HN 0.261 nan 8.250 nan 0.000 0.458 116 E N -0.015 120.192 120.200 0.012 0.000 2.481 116 E HA 0.090 4.440 4.350 0.000 0.000 0.198 116 E C -0.347 176.259 176.600 0.010 0.000 1.027 116 E CA -0.100 56.306 56.400 0.010 0.000 0.900 116 E CB 0.600 30.307 29.700 0.011 0.000 0.993 116 E HN 0.021 nan 8.360 nan 0.000 0.482 117 S N 1.744 117.451 115.700 0.012 0.000 3.641 117 S HA -0.166 4.304 4.470 0.000 0.000 0.346 117 S C -0.184 174.424 174.600 0.014 0.000 1.074 117 S CA 0.965 59.172 58.200 0.011 0.000 1.026 117 S CB -1.154 62.051 63.200 0.007 0.000 0.908 117 S HN 0.426 nan 8.310 nan 0.000 0.479 118 D N 1.856 122.268 120.400 0.020 0.000 2.468 118 D HA 0.342 4.982 4.640 0.000 0.000 0.218 118 D C 1.438 177.757 176.300 0.031 0.000 1.155 118 D CA 0.408 54.422 54.000 0.023 0.000 0.924 118 D CB 0.639 41.455 40.800 0.028 0.000 1.029 118 D HN 0.429 nan 8.370 nan 0.000 0.515 119 T N -0.118 114.451 114.554 0.025 0.000 2.867 119 T HA -0.143 4.207 4.350 0.000 0.000 0.268 119 T C 1.710 176.434 174.700 0.040 0.000 1.057 119 T CA 1.222 63.339 62.100 0.028 0.000 1.136 119 T CB -0.244 68.634 68.868 0.018 0.000 0.874 119 T HN 0.219 nan 8.240 nan 0.000 0.466 120 T N 2.055 116.631 114.554 0.036 0.000 2.737 120 T HA -0.071 4.279 4.350 0.000 0.000 0.265 120 T C 2.232 176.986 174.700 0.089 0.000 1.038 120 T CA 1.877 64.003 62.100 0.043 0.000 1.144 120 T CB -0.899 67.976 68.868 0.013 0.000 0.866 120 T HN 0.490 nan 8.240 nan 0.000 0.434 121 T N 1.872 116.482 114.554 0.093 0.000 2.867 121 T HA 0.057 4.407 4.350 0.000 0.000 0.268 121 T C 2.351 177.174 174.700 0.205 0.000 1.057 121 T CA 0.982 63.188 62.100 0.177 0.000 1.136 121 T CB -0.421 68.526 68.868 0.133 0.000 0.874 121 T HN 0.403 nan 8.240 nan 0.000 0.466 122 A N 1.488 124.379 122.820 0.117 0.000 1.898 122 A HA 0.208 4.528 4.320 0.000 0.000 0.216 122 A C 2.650 180.277 177.584 0.072 0.000 1.181 122 A CA 1.686 53.773 52.037 0.083 0.000 0.620 122 A CB -1.085 17.945 19.000 0.049 0.000 0.819 122 A HN 0.489 nan 8.150 nan 0.000 0.442 123 A N -0.890 121.978 122.820 0.081 0.000 1.877 123 A HA -0.063 4.257 4.320 0.000 0.000 0.216 123 A C 2.052 179.690 177.584 0.090 0.000 1.186 123 A CA 1.703 53.778 52.037 0.063 0.000 0.620 123 A CB -0.788 18.247 19.000 0.058 0.000 0.822 123 A HN 0.773 nan 8.150 nan 0.000 0.443 124 F N 1.268 121.213 119.950 -0.008 0.000 2.095 124 F HA -0.113 4.414 4.527 0.000 0.000 0.298 124 F C 2.468 178.249 175.800 -0.032 0.000 1.104 124 F CA 1.236 59.230 58.000 -0.010 0.000 1.232 124 F CB -0.695 38.323 39.000 0.030 0.000 0.987 124 F HN 0.249 nan 8.300 nan 0.000 0.475 125 A N 0.154 122.887 122.820 -0.145 0.000 1.883 125 A HA -0.262 4.058 4.320 0.000 0.000 0.217 125 A C 2.161 179.581 177.584 -0.274 0.000 1.186 125 A CA 2.055 53.966 52.037 -0.211 0.000 0.624 125 A CB -0.939 18.086 19.000 0.040 0.000 0.822 125 A HN 0.654 nan 8.150 nan 0.000 0.444 126 Q N -0.920 118.791 119.800 -0.148 0.000 2.172 126 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 126 Q C 1.935 177.831 176.000 -0.174 0.000 0.964 126 Q CA 1.274 57.002 55.803 -0.125 0.000 0.855 126 Q CB -0.118 28.585 28.738 -0.058 0.000 0.918 126 Q HN 0.776 nan 8.270 nan 0.000 0.444 127 E N 0.672 120.756 120.200 -0.193 0.000 2.077 127 E HA -0.144 4.206 4.350 0.000 0.000 0.193 127 E C 1.761 178.169 176.600 -0.321 0.000 0.989 127 E CA 0.781 57.061 56.400 -0.199 0.000 0.800 127 E CB 0.066 29.684 29.700 -0.136 0.000 0.746 127 E HN 0.323 nan 8.360 nan 0.000 0.452 128 N N 0.529 118.906 118.700 -0.540 0.000 2.216 128 N HA -0.086 4.654 4.740 0.000 0.000 0.183 128 N C 1.963 177.193 175.510 -0.466 0.000 1.017 128 N CA 0.784 53.382 53.050 -0.753 0.000 0.861 128 N CB -0.006 37.425 38.487 -1.759 0.000 0.986 128 N HN 0.166 nan 8.380 nan 0.000 0.428 129 I N 1.549 121.909 120.570 -0.350 0.000 2.163 129 I HA -0.276 3.894 4.170 0.000 0.000 0.243 129 I C 2.468 178.538 176.117 -0.079 0.000 1.085 129 I CA 1.121 62.360 61.300 -0.102 0.000 1.347 129 I CB -0.295 37.670 38.000 -0.058 0.000 1.044 129 I HN 0.064 nan 8.210 nan 0.000 0.408 130 A N 0.751 123.492 122.820 -0.130 0.000 1.877 130 A HA -0.274 4.046 4.320 0.000 0.000 0.216 130 A C 2.391 179.893 177.584 -0.137 0.000 1.186 130 A CA 2.057 54.030 52.037 -0.106 0.000 0.620 130 A CB -0.602 18.334 19.000 -0.107 0.000 0.822 130 A HN 0.406 nan 8.150 nan 0.000 0.443 131 K N -1.566 118.685 120.400 -0.249 0.000 2.044 131 K HA -0.225 4.095 4.320 0.000 0.000 0.210 131 K C 1.763 178.093 176.600 -0.450 0.000 1.049 131 K CA 2.116 58.165 56.287 -0.396 0.000 0.927 131 K CB -0.405 31.732 32.500 -0.604 0.000 0.713 131 K HN 0.509 nan 8.250 nan 0.000 0.443 132 Y N 1.057 121.275 120.300 -0.138 0.000 2.395 132 Y HA 0.008 4.558 4.550 0.000 0.000 0.293 132 Y C 2.025 177.940 175.900 0.025 0.000 1.123 132 Y CA 0.951 58.998 58.100 -0.089 0.000 1.227 132 Y CB 0.077 38.480 38.460 -0.096 0.000 1.012 132 Y HN 0.220 nan 8.280 nan 0.000 0.552 133 E N 0.325 120.596 120.200 0.119 0.000 2.106 133 E HA -0.208 4.142 4.350 0.000 0.000 0.192 133 E C 2.044 178.735 176.600 0.152 0.000 0.984 133 E CA 1.032 57.507 56.400 0.125 0.000 0.806 133 E CB -0.028 29.711 29.700 0.065 0.000 0.750 133 E HN 0.367 nan 8.360 nan 0.000 0.458 134 K N 0.725 121.186 120.400 0.101 0.000 2.025 134 K HA -0.110 4.210 4.320 0.000 0.000 0.207 134 K C 2.242 178.984 176.600 0.236 0.000 1.049 134 K CA 1.543 57.934 56.287 0.173 0.000 0.933 134 K CB 0.053 32.605 32.500 0.087 0.000 0.714 134 K HN -0.077 nan 8.250 nan 0.000 0.438 135 S N 1.449 117.235 115.700 0.144 0.000 2.368 135 S HA -0.122 4.348 4.470 0.000 0.000 0.225 135 S C 1.891 176.638 174.600 0.245 0.000 1.030 135 S CA 1.281 59.599 58.200 0.198 0.000 0.999 135 S CB -0.288 63.056 63.200 0.239 0.000 0.844 135 S HN 0.263 nan 8.310 nan 0.000 0.459 136 L N -0.094 121.302 121.223 0.288 0.000 2.131 136 L HA -0.074 4.266 4.340 0.000 0.000 0.210 136 L C 1.550 178.545 176.870 0.208 0.000 1.092 136 L CA 0.557 55.548 54.840 0.252 0.000 0.759 136 L CB -0.301 41.911 42.059 0.256 0.000 0.903 136 L HN 0.464 nan 8.230 nan 0.000 0.435 140 G N 1.093 109.837 108.800 -0.094 0.000 2.422 140 G HA2 -0.132 3.828 3.960 0.000 0.000 0.218 140 G HA3 -0.132 3.828 3.960 0.000 0.000 0.218 140 G C 1.618 176.456 174.900 -0.104 0.000 1.146 140 G CA 1.109 46.173 45.100 -0.059 0.000 0.769 140 G HN 0.445 nan 8.290 nan 0.000 0.547 141 A N 0.237 122.933 122.820 -0.206 0.000 1.969 141 A HA 0.044 4.364 4.320 0.000 0.000 0.218 141 A C 2.491 179.966 177.584 -0.181 0.000 1.169 141 A CA 2.240 54.150 52.037 -0.213 0.000 0.635 141 A CB -0.714 18.051 19.000 -0.392 0.000 0.810 141 A HN 0.271 nan 8.150 nan 0.000 0.445 142 T N 0.285 114.714 114.554 -0.208 0.000 2.867 142 T HA -0.019 4.331 4.350 0.000 0.000 0.268 142 T C 1.615 176.233 174.700 -0.137 0.000 1.057 142 T CA 1.301 63.291 62.100 -0.182 0.000 1.136 142 T CB -0.252 68.483 68.868 -0.222 0.000 0.874 142 T HN 0.372 nan 8.240 nan 0.000 0.466 143 L N 0.092 121.243 121.223 -0.120 0.000 2.446 143 L HA 0.150 4.490 4.340 0.000 0.000 0.219 143 L C 1.234 178.067 176.870 -0.063 0.000 1.116 143 L CA 0.393 55.180 54.840 -0.089 0.000 0.844 143 L CB -0.163 41.849 42.059 -0.079 0.000 0.970 143 L HN 0.256 nan 8.230 nan 0.000 0.457 144 Q N -0.166 119.598 119.800 -0.059 0.000 2.312 144 Q HA 0.365 4.705 4.340 0.000 0.000 0.236 144 Q C 0.222 176.201 176.000 -0.035 0.000 0.965 144 Q CA -0.240 55.541 55.803 -0.037 0.000 0.894 144 Q CB 1.176 29.899 28.738 -0.025 0.000 1.225 144 Q HN 0.176 nan 8.270 nan 0.000 0.478 145 G N -0.263 108.524 108.800 -0.022 0.000 2.434 145 G HA2 0.558 4.518 3.960 0.000 0.000 0.330 145 G HA3 0.558 4.518 3.960 0.000 0.000 0.330 145 G C -0.971 173.923 174.900 -0.011 0.000 1.155 145 G CA -0.568 44.521 45.100 -0.018 0.000 0.917 145 G HN 0.656 nan 8.290 nan 0.000 0.493 146 A N -0.000 122.814 122.820 -0.010 0.000 2.371 146 A HA 0.498 4.818 4.320 0.000 0.000 0.257 146 A C 0.926 178.510 177.584 0.001 0.000 1.089 146 A CA -0.378 51.658 52.037 -0.003 0.000 0.794 146 A CB -0.081 18.917 19.000 -0.003 0.000 1.029 146 A HN 0.889 nan 8.150 nan 0.000 0.488 147 C N 0.000 119.303 119.300 0.006 0.000 2.653 147 C HA 0.000 4.460 4.460 0.000 0.000 0.325 147 C CA 0.000 59.022 59.018 0.006 0.000 1.963 147 C CB 0.000 27.746 27.740 0.010 0.000 2.134 147 C HN 0.000 nan 8.230 nan 0.000 0.568