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_A DATA FIRST_RESID -1 DATA SEQUENCE NAXSVTKQLL QXQADAHHLW VKFHNYHWNV KGLQFFSIHE YTEKAYEEXA DATA SEQUENCE ELFDSCAERV LQLGEKAITC QKVLXENAKS PKVAKDCFTP LEVIELIKQD DATA SEQUENCE YEYLLAEFKK LNEAAEKESD TTTAAFAQEN IAKYEKSLWX IGATLQGAC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.511 175.510 0.002 0.000 1.280 -1 N CA 0.000 53.051 53.050 0.002 0.000 0.885 -1 N CB 0.000 38.489 38.487 0.003 0.000 1.341 3 V N 1.776 121.698 119.914 0.013 0.000 2.282 3 V HA -0.229 3.891 4.120 0.000 0.000 0.249 3 V C 3.157 179.259 176.094 0.014 0.000 1.057 3 V CA 2.959 65.273 62.300 0.023 0.000 1.032 3 V CB -1.820 30.020 31.823 0.028 0.000 0.645 3 V HN 1.128 nan 8.190 nan 0.000 0.447 4 T N -1.744 112.811 114.554 0.002 0.000 2.746 4 T HA -0.194 4.156 4.350 0.000 0.000 0.267 4 T C 1.840 176.534 174.700 -0.010 0.000 1.039 4 T CA 1.075 63.169 62.100 -0.009 0.000 1.142 4 T CB -0.291 68.567 68.868 -0.017 0.000 0.866 4 T HN 0.315 nan 8.240 nan 0.000 0.444 5 K N 1.046 121.442 120.400 -0.007 0.000 2.097 5 K HA 0.039 4.359 4.320 0.000 0.000 0.205 5 K C 2.444 179.041 176.600 -0.005 0.000 1.050 5 K CA 1.197 57.480 56.287 -0.007 0.000 0.938 5 K CB -0.596 31.901 32.500 -0.005 0.000 0.718 5 K HN 0.395 nan 8.250 nan 0.000 0.442 6 Q N 1.111 120.910 119.800 -0.001 0.000 2.084 6 Q HA -0.004 4.336 4.340 0.000 0.000 0.202 6 Q C 2.093 178.093 176.000 -0.001 0.000 0.978 6 Q CA 1.187 56.987 55.803 -0.004 0.000 0.844 6 Q CB -0.257 28.482 28.738 0.000 0.000 0.898 6 Q HN 0.245 nan 8.270 nan 0.000 0.426 7 L N -0.461 120.771 121.223 0.015 0.000 2.042 7 L HA -0.214 4.126 4.340 0.000 0.000 0.210 7 L C 2.268 179.134 176.870 -0.007 0.000 1.076 7 L CA 0.993 55.846 54.840 0.021 0.000 0.749 7 L CB -0.464 41.601 42.059 0.010 0.000 0.893 7 L HN 0.284 nan 8.230 nan 0.000 0.432 8 L N -0.885 120.327 121.223 -0.018 0.000 2.046 8 L HA -0.179 4.161 4.340 0.000 0.000 0.208 8 L C 1.708 178.577 176.870 -0.003 0.000 1.077 8 L CA 0.411 55.236 54.840 -0.025 0.000 0.747 8 L CB -0.341 41.703 42.059 -0.026 0.000 0.896 8 L HN 0.299 nan 8.230 nan 0.000 0.432 12 A N 1.349 124.262 122.820 0.155 0.000 1.902 12 A HA -0.190 4.130 4.320 0.000 0.000 0.217 12 A C 1.414 179.138 177.584 0.233 0.000 1.181 12 A CA 2.033 54.187 52.037 0.196 0.000 0.623 12 A CB -0.525 18.538 19.000 0.105 0.000 0.818 12 A HN 0.542 nan 8.150 nan 0.000 0.443 13 D N 0.167 120.677 120.400 0.182 0.000 2.117 13 D HA -0.049 4.591 4.640 0.000 0.000 0.197 13 D C 2.207 178.613 176.300 0.176 0.000 0.987 13 D CA 1.489 55.601 54.000 0.186 0.000 0.829 13 D CB -0.477 40.462 40.800 0.232 0.000 0.961 13 D HN 0.433 nan 8.370 nan 0.000 0.460 14 A N 0.689 123.632 122.820 0.205 0.000 1.933 14 A HA -0.227 4.093 4.320 0.000 0.000 0.218 14 A C 2.083 179.772 177.584 0.175 0.000 1.175 14 A CA 1.592 53.750 52.037 0.202 0.000 0.628 14 A CB -0.898 18.277 19.000 0.291 0.000 0.814 14 A HN 0.388 nan 8.150 nan 0.000 0.444 15 H N -1.292 117.874 119.070 0.161 0.000 2.353 15 H HA -0.207 4.349 4.556 0.000 0.000 0.300 15 H C 2.063 177.425 175.328 0.057 0.000 1.090 15 H CA 1.947 57.975 56.048 -0.034 0.000 1.327 15 H CB -0.437 29.301 29.762 -0.040 0.000 1.383 15 H HN 0.769 nan 8.280 nan 0.000 0.508 16 H N 0.580 119.587 119.070 -0.106 0.000 2.353 16 H HA -0.081 4.475 4.556 0.000 0.000 0.300 16 H C 2.475 177.623 175.328 -0.300 0.000 1.090 16 H CA 1.272 57.203 56.048 -0.195 0.000 1.327 16 H CB 0.099 29.812 29.762 -0.081 0.000 1.383 16 H HN 0.338 nan 8.280 nan 0.000 0.508 17 L N -0.562 120.400 121.223 -0.435 0.000 2.156 17 L HA -0.155 4.185 4.340 0.000 0.000 0.208 17 L C 2.542 178.860 176.870 -0.921 0.000 1.095 17 L CA 0.858 55.181 54.840 -0.861 0.000 0.770 17 L CB -0.492 41.113 42.059 -0.756 0.000 0.914 17 L HN 0.381 nan 8.230 nan 0.000 0.439 18 W N 0.376 121.310 121.300 -0.609 0.000 2.335 18 W HA -0.219 4.441 4.660 0.000 0.000 0.311 18 W C 2.207 178.523 176.519 -0.339 0.000 1.213 18 W CA 1.718 58.841 57.345 -0.370 0.000 1.274 18 W CB -0.233 29.060 29.460 -0.277 0.000 1.148 18 W HN -0.197 nan 8.180 nan 0.000 0.498 19 V N 0.958 120.673 119.914 -0.332 0.000 2.307 19 V HA -0.297 3.823 4.120 0.000 0.000 0.245 19 V C 2.391 178.168 176.094 -0.528 0.000 1.045 19 V CA 2.374 64.388 62.300 -0.476 0.000 1.024 19 V CB -0.976 30.654 31.823 -0.323 0.000 0.651 19 V HN 0.159 nan 8.190 nan 0.000 0.449 20 K N -0.663 119.367 120.400 -0.618 0.000 2.097 20 K HA -0.148 4.172 4.320 0.000 0.000 0.206 20 K C 2.055 178.200 176.600 -0.758 0.000 1.049 20 K CA 1.488 57.374 56.287 -0.668 0.000 0.933 20 K CB -0.161 31.879 32.500 -0.766 0.000 0.717 20 K HN 0.329 nan 8.250 nan 0.000 0.442 21 F N 0.714 120.206 119.950 -0.763 0.000 2.216 21 F HA -0.112 4.415 4.527 0.000 0.000 0.300 21 F C 1.987 177.386 175.800 -0.669 0.000 1.085 21 F CA 1.181 58.766 58.000 -0.692 0.000 1.326 21 F CB -1.101 37.692 39.000 -0.345 0.000 1.027 21 F HN 0.187 nan 8.300 nan 0.000 0.497 22 H N -0.782 117.848 119.070 -0.734 0.000 2.353 22 H HA -0.140 4.416 4.556 0.000 0.000 0.300 22 H C 2.224 176.859 175.328 -1.155 0.000 1.090 22 H CA 1.644 56.925 56.048 -1.278 0.000 1.327 22 H CB -0.298 28.313 29.762 -1.919 0.000 1.383 22 H HN 0.039 nan 8.280 nan 0.000 0.508 23 N N 0.138 118.505 118.700 -0.554 0.000 2.069 23 N HA -0.203 4.537 4.740 0.000 0.000 0.191 23 N C 1.377 176.971 175.510 0.140 0.000 1.031 23 N CA 1.577 54.602 53.050 -0.043 0.000 0.852 23 N CB -0.375 38.134 38.487 0.037 0.000 1.018 23 N HN 0.290 nan 8.380 nan 0.000 0.423 24 Y N 0.107 120.315 120.300 -0.153 0.000 2.181 24 Y HA -0.111 4.439 4.550 0.000 0.000 0.288 24 Y C 2.611 178.470 175.900 -0.068 0.000 1.146 24 Y CA 1.303 59.237 58.100 -0.276 0.000 1.164 24 Y CB -1.548 36.660 38.460 -0.419 0.000 0.982 24 Y HN 0.374 nan 8.280 nan 0.000 0.515 25 H N -0.882 118.115 119.070 -0.122 0.000 2.319 25 H HA -0.214 4.342 4.556 0.000 0.000 0.297 25 H C 1.696 177.122 175.328 0.163 0.000 1.097 25 H CA 2.448 58.384 56.048 -0.186 0.000 1.285 25 H CB -0.340 29.144 29.762 -0.463 0.000 1.368 25 H HN 0.205 nan 8.280 nan 0.000 0.495 26 W N 0.044 121.505 121.300 0.268 0.000 2.453 26 W HA 0.072 4.732 4.660 0.000 0.000 0.289 26 W C 1.161 177.867 176.519 0.312 0.000 1.215 26 W CA 0.463 57.967 57.345 0.264 0.000 1.297 26 W CB -0.387 29.213 29.460 0.234 0.000 1.113 26 W HN 0.321 nan 8.180 nan 0.000 0.551 27 N N -0.362 118.681 118.700 0.572 0.000 2.184 27 N HA 0.014 4.754 4.740 0.000 0.000 0.206 27 N C 0.240 176.047 175.510 0.494 0.000 1.151 27 N CA 0.051 53.399 53.050 0.497 0.000 0.878 27 N CB 1.127 39.911 38.487 0.497 0.000 1.014 27 N HN -0.212 nan 8.380 nan 0.000 0.512 28 V N 1.797 122.004 119.914 0.488 0.000 2.843 28 V HA 0.083 4.203 4.120 0.000 0.000 0.305 28 V C -0.426 175.914 176.094 0.410 0.000 1.065 28 V CA 0.330 62.870 62.300 0.400 0.000 1.116 28 V CB 0.642 32.597 31.823 0.220 0.000 0.968 28 V HN -0.013 nan 8.190 nan 0.000 0.487 29 K N 4.147 124.718 120.400 0.285 0.000 2.427 29 K HA 0.825 5.145 4.320 0.000 0.000 0.252 29 K C -0.133 176.564 176.600 0.162 0.000 0.931 29 K CA 0.237 56.646 56.287 0.204 0.000 0.793 29 K CB 1.474 34.041 32.500 0.112 0.000 1.211 29 K HN 1.322 nan 8.250 nan 0.000 0.426 30 G N 0.471 109.356 108.800 0.142 0.000 2.353 30 G HA2 -0.087 3.873 3.960 0.000 0.000 0.424 30 G HA3 -0.087 3.873 3.960 0.000 0.000 0.424 30 G C -0.127 174.848 174.900 0.125 0.000 1.320 30 G CA -0.529 44.631 45.100 0.101 0.000 0.995 30 G HN 0.398 nan 8.290 nan 0.000 0.580 31 L N -0.156 121.117 121.223 0.082 0.000 2.079 31 L HA 0.043 4.383 4.340 0.000 0.000 0.210 31 L C 2.314 179.254 176.870 0.117 0.000 1.081 31 L CA 2.777 57.666 54.840 0.081 0.000 0.752 31 L CB -0.476 41.610 42.059 0.045 0.000 0.896 31 L HN 0.608 nan 8.230 nan 0.000 0.433 32 Q N -1.740 118.121 119.800 0.102 0.000 2.228 32 Q HA 0.038 4.378 4.340 0.000 0.000 0.211 32 Q C 1.322 177.391 176.000 0.116 0.000 0.890 32 Q CA 0.021 55.875 55.803 0.085 0.000 0.953 32 Q CB -0.519 28.226 28.738 0.012 0.000 1.053 32 Q HN 0.508 nan 8.270 nan 0.000 0.471 33 F N 0.212 120.202 119.950 0.067 0.000 2.063 33 F HA -0.327 4.200 4.527 0.000 0.000 0.298 33 F C 1.536 177.413 175.800 0.128 0.000 1.109 33 F CA 1.610 59.660 58.000 0.084 0.000 1.212 33 F CB -0.187 38.859 39.000 0.075 0.000 0.973 33 F HN 0.271 nan 8.300 nan 0.000 0.480 34 F N 1.306 121.248 119.950 -0.012 0.000 2.146 34 F HA -0.118 4.409 4.527 0.000 0.000 0.298 34 F C 2.866 178.593 175.800 -0.121 0.000 1.096 34 F CA 1.702 59.622 58.000 -0.133 0.000 1.275 34 F CB -0.990 38.069 39.000 0.098 0.000 1.008 34 F HN 0.151 nan 8.300 nan 0.000 0.480 35 S N 0.334 116.001 115.700 -0.056 0.000 2.399 35 S HA -0.164 4.306 4.470 0.000 0.000 0.231 35 S C 2.086 176.574 174.600 -0.188 0.000 1.022 35 S CA 1.264 59.387 58.200 -0.129 0.000 0.983 35 S CB -0.892 62.290 63.200 -0.030 0.000 0.803 35 S HN 0.315 nan 8.310 nan 0.000 0.480 36 I N 2.099 122.548 120.570 -0.201 0.000 2.252 36 I HA -0.100 4.070 4.170 0.000 0.000 0.245 36 I C 2.588 178.574 176.117 -0.219 0.000 1.102 36 I CA 1.680 62.861 61.300 -0.199 0.000 1.385 36 I CB -1.623 36.267 38.000 -0.184 0.000 1.064 36 I HN 0.422 nan 8.210 nan 0.000 0.414 37 H N 1.609 120.361 119.070 -0.531 0.000 2.319 37 H HA -0.171 4.385 4.556 0.000 0.000 0.299 37 H C 2.097 177.231 175.328 -0.322 0.000 1.092 37 H CA 2.022 57.730 56.048 -0.566 0.000 1.302 37 H CB 0.279 29.433 29.762 -1.014 0.000 1.373 37 H HN 0.167 nan 8.280 nan 0.000 0.497 38 E N -0.362 119.579 120.200 -0.432 0.000 2.072 38 E HA -0.197 4.153 4.350 0.000 0.000 0.191 38 E C 2.145 178.575 176.600 -0.283 0.000 0.985 38 E CA 1.098 57.265 56.400 -0.388 0.000 0.801 38 E CB -0.798 28.639 29.700 -0.439 0.000 0.750 38 E HN 0.621 nan 8.360 nan 0.000 0.452 39 Y N 2.204 122.315 120.300 -0.316 0.000 2.145 39 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 39 Y C 2.534 178.235 175.900 -0.332 0.000 1.145 39 Y CA 2.573 60.509 58.100 -0.274 0.000 1.148 39 Y CB -0.376 37.941 38.460 -0.239 0.000 0.981 39 Y HN 0.128 nan 8.280 nan 0.000 0.507 40 T N -2.298 112.140 114.554 -0.193 0.000 2.995 40 T HA -0.155 4.195 4.350 0.000 0.000 0.269 40 T C 1.667 175.957 174.700 -0.684 0.000 1.091 40 T CA 1.271 63.166 62.100 -0.342 0.000 1.128 40 T CB -0.375 68.388 68.868 -0.174 0.000 0.891 40 T HN 0.599 nan 8.240 nan 0.000 0.492 41 E N 1.106 120.815 120.200 -0.818 0.000 2.072 41 E HA -0.136 4.214 4.350 0.000 0.000 0.190 41 E C 2.213 178.147 176.600 -1.109 0.000 0.982 41 E CA 0.881 56.412 56.400 -1.447 0.000 0.803 41 E CB -0.071 29.085 29.700 -0.907 0.000 0.755 41 E HN 0.354 nan 8.360 nan 0.000 0.453 42 K N 0.901 120.907 120.400 -0.657 0.000 2.063 42 K HA -0.107 4.213 4.320 0.000 0.000 0.208 42 K C 1.777 178.139 176.600 -0.396 0.000 1.048 42 K CA 1.582 57.592 56.287 -0.461 0.000 0.928 42 K CB -0.576 31.677 32.500 -0.412 0.000 0.713 42 K HN 0.192 nan 8.250 nan 0.000 0.442 43 A N 0.229 122.769 122.820 -0.467 0.000 1.883 43 A HA -0.170 4.150 4.320 0.000 0.000 0.217 43 A C 2.184 179.864 177.584 0.158 0.000 1.186 43 A CA 1.855 53.779 52.037 -0.187 0.000 0.624 43 A CB -1.140 17.609 19.000 -0.418 0.000 0.822 43 A HN 0.607 nan 8.150 nan 0.000 0.444 44 Y N -0.326 119.976 120.300 0.002 0.000 2.352 44 Y HA 0.039 4.589 4.550 0.000 0.000 0.292 44 Y C 1.747 177.758 175.900 0.185 0.000 1.136 44 Y CA 1.029 59.151 58.100 0.037 0.000 1.227 44 Y CB -0.979 37.162 38.460 -0.532 0.000 0.991 44 Y HN 0.407 nan 8.280 nan 0.000 0.545 45 E N 0.942 121.237 120.200 0.157 0.000 2.072 45 E HA -0.109 4.241 4.350 0.000 0.000 0.191 45 E C 0.712 177.441 176.600 0.215 0.000 0.985 45 E CA 0.942 57.476 56.400 0.223 0.000 0.801 45 E CB -0.050 29.659 29.700 0.015 0.000 0.750 45 E HN 0.655 nan 8.360 nan 0.000 0.452 49 E N 0.121 120.442 120.200 0.201 0.000 2.077 49 E HA -0.179 4.171 4.350 0.000 0.000 0.193 49 E C 1.852 178.585 176.600 0.222 0.000 0.989 49 E CA 1.550 58.059 56.400 0.183 0.000 0.800 49 E CB -0.124 29.672 29.700 0.159 0.000 0.746 49 E HN 0.499 nan 8.360 nan 0.000 0.452 50 L N 0.565 121.959 121.223 0.284 0.000 2.046 50 L HA -0.139 4.201 4.340 0.000 0.000 0.208 50 L C 2.058 179.104 176.870 0.293 0.000 1.077 50 L CA 1.493 56.541 54.840 0.346 0.000 0.747 50 L CB -0.549 41.746 42.059 0.394 0.000 0.896 50 L HN 0.079 nan 8.230 nan 0.000 0.432 51 F N 0.545 120.557 119.950 0.104 0.000 2.095 51 F HA -0.262 4.265 4.527 0.000 0.000 0.298 51 F C 2.251 178.056 175.800 0.008 0.000 1.104 51 F CA 2.207 60.233 58.000 0.042 0.000 1.232 51 F CB -0.494 38.495 39.000 -0.018 0.000 0.987 51 F HN 0.304 nan 8.300 nan 0.000 0.475 52 D N -0.679 119.773 120.400 0.088 0.000 2.117 52 D HA -0.137 4.503 4.640 0.000 0.000 0.198 52 D C 2.228 178.467 176.300 -0.101 0.000 0.982 52 D CA 1.556 55.523 54.000 -0.055 0.000 0.828 52 D CB -0.115 40.718 40.800 0.056 0.000 0.967 52 D HN 0.281 nan 8.370 nan 0.000 0.464 53 S N -1.025 114.655 115.700 -0.033 0.000 2.356 53 S HA -0.170 4.300 4.470 0.000 0.000 0.223 53 S C 2.282 176.747 174.600 -0.225 0.000 1.032 53 S CA 1.028 59.153 58.200 -0.126 0.000 1.005 53 S CB -0.465 62.692 63.200 -0.072 0.000 0.867 53 S HN 0.470 nan 8.310 nan 0.000 0.449 54 C N 1.672 120.898 119.300 -0.124 0.000 2.453 54 C HA 0.056 4.516 4.460 0.000 0.000 0.277 54 C C 3.079 177.961 174.990 -0.180 0.000 1.262 54 C CA 0.368 59.314 59.018 -0.120 0.000 1.718 54 C CB -1.555 26.183 27.740 -0.003 0.000 2.031 54 C HN 0.671 nan 8.230 nan 0.000 0.480 55 A N 0.733 123.400 122.820 -0.256 0.000 1.883 55 A HA -0.246 4.074 4.320 0.000 0.000 0.217 55 A C 1.991 179.459 177.584 -0.193 0.000 1.186 55 A CA 1.949 53.822 52.037 -0.272 0.000 0.624 55 A CB -0.634 18.119 19.000 -0.413 0.000 0.822 55 A HN 0.722 nan 8.150 nan 0.000 0.444 56 E N -1.326 118.765 120.200 -0.182 0.000 2.150 56 E HA -0.166 4.184 4.350 0.000 0.000 0.193 56 E C 2.253 178.768 176.600 -0.143 0.000 0.985 56 E CA 0.977 57.291 56.400 -0.144 0.000 0.814 56 E CB -0.062 29.564 29.700 -0.124 0.000 0.752 56 E HN 0.470 nan 8.360 nan 0.000 0.466 57 R N 0.744 121.136 120.500 -0.181 0.000 2.075 57 R HA -0.088 4.252 4.340 0.000 0.000 0.232 57 R C 2.049 178.281 176.300 -0.113 0.000 1.126 57 R CA 0.915 56.913 56.100 -0.169 0.000 0.963 57 R CB -0.587 29.566 30.300 -0.246 0.000 0.858 57 R HN -0.007 nan 8.270 nan 0.000 0.435 58 V N 0.908 120.757 119.914 -0.108 0.000 2.332 58 V HA -0.267 3.853 4.120 0.000 0.000 0.248 58 V C 2.273 178.323 176.094 -0.073 0.000 1.055 58 V CA 1.966 64.218 62.300 -0.081 0.000 1.038 58 V CB -0.478 31.293 31.823 -0.087 0.000 0.651 58 V HN 0.296 nan 8.190 nan 0.000 0.450 59 L N -0.795 120.377 121.223 -0.085 0.000 2.056 59 L HA -0.214 4.126 4.340 0.000 0.000 0.207 59 L C 2.664 179.498 176.870 -0.060 0.000 1.078 59 L CA 1.531 56.328 54.840 -0.071 0.000 0.749 59 L CB -0.566 41.447 42.059 -0.077 0.000 0.901 59 L HN 0.327 nan 8.230 nan 0.000 0.433 60 Q N -0.136 119.624 119.800 -0.067 0.000 2.181 60 Q HA -0.170 4.170 4.340 0.000 0.000 0.205 60 Q C 2.015 177.988 176.000 -0.045 0.000 0.980 60 Q CA 1.233 57.003 55.803 -0.055 0.000 0.862 60 Q CB -0.089 28.611 28.738 -0.063 0.000 0.905 60 Q HN 0.509 nan 8.270 nan 0.000 0.429 61 L N -0.897 120.298 121.223 -0.046 0.000 2.591 61 L HA 0.139 4.479 4.340 0.000 0.000 0.228 61 L C 0.936 177.788 176.870 -0.031 0.000 1.133 61 L CA 0.339 55.158 54.840 -0.035 0.000 0.880 61 L CB 0.013 42.052 42.059 -0.032 0.000 1.033 61 L HN 0.440 nan 8.230 nan 0.000 0.450 62 G N -0.045 108.735 108.800 -0.034 0.000 2.132 62 G HA2 -0.212 3.749 3.960 0.000 0.000 0.234 62 G HA3 -0.212 3.749 3.960 0.000 0.000 0.234 62 G C 0.064 174.946 174.900 -0.030 0.000 0.989 62 G CA -0.142 44.940 45.100 -0.030 0.000 0.676 62 G HN 0.423 nan 8.290 nan 0.000 0.522 63 E N -0.339 119.839 120.200 -0.036 0.000 2.316 63 E HA 0.546 4.896 4.350 0.000 0.000 0.258 63 E C 0.123 176.697 176.600 -0.044 0.000 0.952 63 E CA -0.958 55.420 56.400 -0.036 0.000 0.818 63 E CB 1.231 30.911 29.700 -0.033 0.000 1.260 63 E HN 0.406 nan 8.360 nan 0.000 0.416 64 K N -0.170 120.203 120.400 -0.044 0.000 2.138 64 K HA 0.690 5.010 4.320 0.000 0.000 0.263 64 K C -0.502 176.058 176.600 -0.066 0.000 0.965 64 K CA -0.772 55.484 56.287 -0.052 0.000 0.868 64 K CB 1.722 34.196 32.500 -0.044 0.000 1.083 64 K HN 0.433 nan 8.250 nan 0.000 0.443 65 A N 3.775 126.543 122.820 -0.086 0.000 2.386 65 A HA 0.266 4.586 4.320 0.000 0.000 0.246 65 A C 0.095 177.619 177.584 -0.099 0.000 1.089 65 A CA -0.730 51.237 52.037 -0.117 0.000 0.790 65 A CB -0.093 18.808 19.000 -0.166 0.000 1.042 65 A HN 0.789 nan 8.150 nan 0.000 0.497 66 I N 0.689 121.193 120.570 -0.111 0.000 2.471 66 I HA 0.129 4.299 4.170 0.000 0.000 0.286 66 I C 1.290 177.366 176.117 -0.068 0.000 1.079 66 I CA 0.590 61.846 61.300 -0.074 0.000 1.398 66 I CB 1.155 39.122 38.000 -0.054 0.000 1.403 66 I HN 0.829 nan 8.210 nan 0.000 0.530 67 T N 0.661 115.189 114.554 -0.045 0.000 3.040 67 T HA 0.123 4.473 4.350 0.000 0.000 0.266 67 T C 0.146 174.831 174.700 -0.024 0.000 1.005 67 T CA -0.310 61.772 62.100 -0.029 0.000 0.906 67 T CB -0.089 68.761 68.868 -0.031 0.000 1.082 67 T HN 0.570 nan 8.240 nan 0.000 0.531 68 C N 3.481 122.763 119.300 -0.030 0.000 2.329 68 C HA 0.484 4.944 4.460 0.000 0.000 0.329 68 C C 1.925 176.884 174.990 -0.051 0.000 1.275 68 C CA -0.563 58.435 59.018 -0.032 0.000 1.726 68 C CB 1.166 28.892 27.740 -0.023 0.000 2.291 68 C HN 0.704 nan 8.230 nan 0.000 0.514 69 Q N 3.725 123.490 119.800 -0.059 0.000 2.291 69 Q HA -0.186 4.154 4.340 0.000 0.000 0.205 69 Q C 1.786 177.764 176.000 -0.035 0.000 0.970 69 Q CA 1.486 57.237 55.803 -0.086 0.000 0.876 69 Q CB -0.011 28.693 28.738 -0.056 0.000 0.935 69 Q HN 0.867 nan 8.270 nan 0.000 0.455 70 K N 1.165 121.555 120.400 -0.016 0.000 2.025 70 K HA -0.099 4.221 4.320 0.000 0.000 0.207 70 K C 1.972 178.569 176.600 -0.004 0.000 1.049 70 K CA 1.238 57.524 56.287 -0.002 0.000 0.933 70 K CB 0.026 32.525 32.500 -0.001 0.000 0.714 70 K HN 0.112 nan 8.250 nan 0.000 0.438 71 V N 2.240 122.147 119.914 -0.012 0.000 2.332 71 V HA -0.205 3.915 4.120 0.000 0.000 0.248 71 V C 1.783 177.874 176.094 -0.004 0.000 1.055 71 V CA 1.257 63.551 62.300 -0.010 0.000 1.038 71 V CB -0.478 31.336 31.823 -0.015 0.000 0.651 71 V HN 0.243 nan 8.190 nan 0.000 0.450 75 N N 1.238 119.935 118.700 -0.006 0.000 2.405 75 N HA 0.163 4.903 4.740 0.000 0.000 0.175 75 N C 0.263 175.769 175.510 -0.006 0.000 1.051 75 N CA 0.760 53.810 53.050 -0.000 0.000 0.899 75 N CB 0.398 38.893 38.487 0.012 0.000 1.000 75 N HN 0.146 nan 8.380 nan 0.000 0.451 76 A N 0.812 123.615 122.820 -0.028 0.000 2.540 76 A HA 0.119 4.439 4.320 0.000 0.000 0.239 76 A C 0.762 178.262 177.584 -0.141 0.000 1.061 76 A CA 0.447 52.437 52.037 -0.078 0.000 0.758 76 A CB 0.238 19.127 19.000 -0.185 0.000 0.991 76 A HN 0.230 nan 8.150 nan 0.000 0.502 77 K N 1.016 121.352 120.400 -0.106 0.000 2.477 77 K HA 0.106 4.426 4.320 0.000 0.000 0.208 77 K C 0.300 176.678 176.600 -0.369 0.000 1.117 77 K CA 0.354 56.573 56.287 -0.113 0.000 1.039 77 K CB 0.641 33.179 32.500 0.065 0.000 0.937 77 K HN 0.806 nan 8.250 nan 0.000 0.570 78 S N 1.786 117.157 115.700 -0.549 0.000 2.600 78 S HA 0.255 4.725 4.470 0.000 0.000 0.265 78 S C -2.540 171.825 174.600 -0.391 0.000 1.325 78 S CA -1.255 56.375 58.200 -0.951 0.000 1.002 78 S CB 0.141 63.060 63.200 -0.467 0.000 0.921 78 S HN -0.124 nan 8.310 nan 0.000 0.554 79 P HA 0.233 nan 4.420 nan 0.000 0.268 79 P C -0.552 176.801 177.300 0.089 0.000 1.204 79 P CA -0.160 62.900 63.100 -0.067 0.000 0.768 79 P CB 0.302 31.998 31.700 -0.006 0.000 0.842 80 K N 1.314 121.764 120.400 0.082 0.000 2.118 80 K HA 0.489 4.809 4.320 0.000 0.000 0.264 80 K C -0.276 176.406 176.600 0.138 0.000 1.000 80 K CA -0.885 55.492 56.287 0.150 0.000 0.929 80 K CB 1.074 33.623 32.500 0.081 0.000 1.021 80 K HN 0.296 nan 8.250 nan 0.000 0.463 81 V N -1.446 118.565 119.914 0.163 0.000 2.531 81 V HA 0.655 4.775 4.120 0.000 0.000 0.301 81 V C -0.451 175.747 176.094 0.173 0.000 1.034 81 V CA -0.812 61.604 62.300 0.193 0.000 0.865 81 V CB 1.491 33.500 31.823 0.310 0.000 0.995 81 V HN 0.785 nan 8.190 nan 0.000 0.424 82 A N 4.326 127.227 122.820 0.135 0.000 3.245 82 A HA 0.690 5.010 4.320 0.000 0.000 0.282 82 A C 0.143 177.772 177.584 0.074 0.000 1.417 82 A CA -0.342 51.752 52.037 0.095 0.000 1.149 82 A CB -0.406 18.633 19.000 0.064 0.000 1.155 82 A HN 0.874 nan 8.150 nan 0.000 0.602 83 K N 0.436 120.895 120.400 0.097 0.000 2.527 83 K HA 0.384 4.704 4.320 0.000 0.000 0.260 83 K C -1.540 175.014 176.600 -0.076 0.000 0.937 83 K CA -0.422 55.836 56.287 -0.047 0.000 0.826 83 K CB 1.763 34.208 32.500 -0.091 0.000 1.359 83 K HN 0.354 nan 8.250 nan 0.000 0.434 84 D N 0.406 120.663 120.400 -0.237 0.000 2.692 84 D HA 0.158 4.798 4.640 0.000 0.000 0.290 84 D C -0.758 175.381 176.300 -0.269 0.000 1.455 84 D CA -0.164 53.756 54.000 -0.133 0.000 0.796 84 D CB -0.028 40.791 40.800 0.031 0.000 1.131 84 D HN 0.314 nan 8.370 nan 0.000 0.467 85 C N 0.353 119.235 119.300 -0.697 0.000 2.985 85 C HA 0.821 5.281 4.460 0.000 0.000 0.332 85 C C -2.175 172.365 174.990 -0.750 0.000 1.164 85 C CA -0.560 58.186 59.018 -0.453 0.000 1.347 85 C CB 0.267 27.891 27.740 -0.192 0.000 1.764 85 C HN 0.209 nan 8.230 nan 0.000 0.489 86 F N 2.726 122.725 119.950 0.082 0.000 2.608 86 F HA 0.566 5.093 4.527 0.000 0.000 0.309 86 F C 0.670 176.487 175.800 0.028 0.000 1.103 86 F CA -0.423 57.601 58.000 0.039 0.000 0.954 86 F CB 1.919 40.930 39.000 0.018 0.000 1.267 86 F HN 0.686 nan 8.300 nan 0.000 0.444 87 T N -1.206 113.452 114.554 0.173 0.000 2.816 87 T HA 0.314 4.664 4.350 0.000 0.000 0.282 87 T C -2.210 172.530 174.700 0.067 0.000 0.993 87 T CA -1.683 60.478 62.100 0.101 0.000 0.994 87 T CB 1.495 70.393 68.868 0.050 0.000 1.025 87 T HN 0.274 nan 8.240 nan 0.000 0.529 88 P HA -0.063 nan 4.420 nan 0.000 0.215 88 P C 1.766 179.006 177.300 -0.099 0.000 1.153 88 P CA 0.299 63.372 63.100 -0.044 0.000 0.853 88 P CB -0.093 31.587 31.700 -0.034 0.000 0.788 89 L N 0.552 121.733 121.223 -0.070 0.000 1.990 89 L HA -0.224 4.116 4.340 0.000 0.000 0.213 89 L C 2.044 178.851 176.870 -0.104 0.000 1.072 89 L CA 1.998 56.786 54.840 -0.086 0.000 0.755 89 L CB -1.537 40.491 42.059 -0.052 0.000 0.889 89 L HN -0.032 nan 8.230 nan 0.000 0.432 90 E N -1.237 118.929 120.200 -0.058 0.000 2.085 90 E HA -0.222 4.128 4.350 0.000 0.000 0.194 90 E C 2.135 178.608 176.600 -0.211 0.000 0.994 90 E CA 1.620 57.990 56.400 -0.050 0.000 0.801 90 E CB -0.202 29.558 29.700 0.100 0.000 0.743 90 E HN 0.435 nan 8.360 nan 0.000 0.453 91 V N 1.028 120.757 119.914 -0.308 0.000 2.358 91 V HA -0.237 3.883 4.120 0.000 0.000 0.246 91 V C 2.164 177.919 176.094 -0.565 0.000 1.047 91 V CA 1.466 63.381 62.300 -0.642 0.000 1.035 91 V CB -0.328 31.165 31.823 -0.551 0.000 0.658 91 V HN 0.256 nan 8.190 nan 0.000 0.452 92 I N -0.136 120.205 120.570 -0.382 0.000 2.226 92 I HA -0.227 3.943 4.170 0.000 0.000 0.245 92 I C 2.529 178.473 176.117 -0.288 0.000 1.100 92 I CA 1.564 62.653 61.300 -0.352 0.000 1.374 92 I CB -0.385 37.442 38.000 -0.289 0.000 1.057 92 I HN 0.368 nan 8.210 nan 0.000 0.413 93 E N 0.717 120.782 120.200 -0.226 0.000 2.077 93 E HA -0.208 4.142 4.350 0.000 0.000 0.193 93 E C 2.328 178.827 176.600 -0.169 0.000 0.989 93 E CA 1.193 57.499 56.400 -0.157 0.000 0.800 93 E CB -0.146 29.493 29.700 -0.102 0.000 0.746 93 E HN 0.464 nan 8.360 nan 0.000 0.452 94 L N 0.835 121.904 121.223 -0.258 0.000 2.056 94 L HA -0.169 4.171 4.340 0.000 0.000 0.207 94 L C 2.453 179.203 176.870 -0.201 0.000 1.078 94 L CA 0.579 55.278 54.840 -0.236 0.000 0.749 94 L CB -0.262 41.547 42.059 -0.417 0.000 0.901 94 L HN 0.195 nan 8.230 nan 0.000 0.433 95 I N 0.186 120.533 120.570 -0.372 0.000 2.226 95 I HA -0.309 3.861 4.170 0.000 0.000 0.245 95 I C 2.585 178.501 176.117 -0.336 0.000 1.100 95 I CA 1.419 62.483 61.300 -0.394 0.000 1.374 95 I CB -0.756 36.895 38.000 -0.581 0.000 1.057 95 I HN 0.368 nan 8.210 nan 0.000 0.413 96 K N 0.733 121.004 120.400 -0.214 0.000 2.044 96 K HA -0.242 4.078 4.320 0.000 0.000 0.210 96 K C 2.122 178.744 176.600 0.035 0.000 1.049 96 K CA 1.528 57.781 56.287 -0.057 0.000 0.927 96 K CB 0.058 32.532 32.500 -0.044 0.000 0.713 96 K HN 0.290 nan 8.250 nan 0.000 0.443 97 Q N 0.743 120.556 119.800 0.021 0.000 2.084 97 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 97 Q C 1.761 177.855 176.000 0.157 0.000 0.978 97 Q CA 1.428 57.282 55.803 0.085 0.000 0.844 97 Q CB -0.272 28.504 28.738 0.064 0.000 0.898 97 Q HN 0.477 nan 8.270 nan 0.000 0.426 98 D N -0.282 120.213 120.400 0.158 0.000 2.117 98 D HA -0.148 4.492 4.640 0.000 0.000 0.197 98 D C 1.884 178.425 176.300 0.401 0.000 0.987 98 D CA 0.981 55.146 54.000 0.274 0.000 0.829 98 D CB -0.194 40.827 40.800 0.369 0.000 0.961 98 D HN 0.254 nan 8.370 nan 0.000 0.460 99 Y N 1.617 122.012 120.300 0.158 0.000 2.242 99 Y HA -0.042 4.508 4.550 0.000 0.000 0.291 99 Y C 2.328 178.257 175.900 0.048 0.000 1.137 99 Y CA 0.349 58.481 58.100 0.054 0.000 1.181 99 Y CB -0.614 37.944 38.460 0.163 0.000 0.989 99 Y HN 0.124 nan 8.280 nan 0.000 0.527 100 E N -1.147 119.212 120.200 0.265 0.000 2.110 100 E HA -0.260 4.090 4.350 0.000 0.000 0.193 100 E C 1.940 178.628 176.600 0.148 0.000 0.988 100 E CA 1.292 57.800 56.400 0.179 0.000 0.804 100 E CB -0.458 29.333 29.700 0.152 0.000 0.745 100 E HN 0.515 nan 8.360 nan 0.000 0.458 101 Y N 1.509 121.855 120.300 0.076 0.000 2.114 101 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 101 Y C 1.994 177.887 175.900 -0.011 0.000 1.143 101 Y CA 1.449 59.572 58.100 0.039 0.000 1.135 101 Y CB -0.260 38.230 38.460 0.050 0.000 0.980 101 Y HN -0.059 nan 8.280 nan 0.000 0.499 102 L N -0.564 120.662 121.223 0.006 0.000 2.012 102 L HA -0.250 4.090 4.340 0.000 0.000 0.210 102 L C 2.504 179.287 176.870 -0.144 0.000 1.073 102 L CA 1.480 56.199 54.840 -0.201 0.000 0.748 102 L CB -0.827 41.074 42.059 -0.263 0.000 0.891 102 L HN 0.381 nan 8.230 nan 0.000 0.431 103 L N 0.200 121.414 121.223 -0.015 0.000 2.042 103 L HA -0.203 4.137 4.340 0.000 0.000 0.210 103 L C 2.593 179.488 176.870 0.042 0.000 1.076 103 L CA 2.147 57.058 54.840 0.118 0.000 0.749 103 L CB -0.734 41.399 42.059 0.124 0.000 0.893 103 L HN 0.167 nan 8.230 nan 0.000 0.432 104 A N -1.032 121.749 122.820 -0.065 0.000 1.933 104 A HA -0.153 4.167 4.320 0.000 0.000 0.218 104 A C 2.136 179.619 177.584 -0.169 0.000 1.175 104 A CA 1.621 53.599 52.037 -0.099 0.000 0.628 104 A CB -0.511 18.417 19.000 -0.119 0.000 0.814 104 A HN 0.562 nan 8.150 nan 0.000 0.444 105 E N -0.775 119.223 120.200 -0.336 0.000 2.107 105 E HA -0.087 4.263 4.350 0.000 0.000 0.191 105 E C 1.608 178.062 176.600 -0.244 0.000 0.982 105 E CA 0.742 56.918 56.400 -0.373 0.000 0.809 105 E CB -0.416 28.930 29.700 -0.589 0.000 0.756 105 E HN 0.672 nan 8.360 nan 0.000 0.459 106 F N 1.664 121.536 119.950 -0.130 0.000 2.293 106 F HA -0.075 4.452 4.527 0.000 0.000 0.300 106 F C 2.267 178.026 175.800 -0.068 0.000 1.086 106 F CA 0.967 58.911 58.000 -0.093 0.000 1.375 106 F CB -0.125 38.818 39.000 -0.096 0.000 1.045 106 F HN -0.066 nan 8.300 nan 0.000 0.516 107 K N 0.130 120.598 120.400 0.112 0.000 2.097 107 K HA -0.134 4.186 4.320 0.000 0.000 0.205 107 K C 1.997 178.615 176.600 0.030 0.000 1.050 107 K CA 1.062 57.384 56.287 0.058 0.000 0.938 107 K CB -0.108 32.412 32.500 0.033 0.000 0.718 107 K HN 0.199 nan 8.250 nan 0.000 0.442 108 K N 0.626 121.024 120.400 -0.002 0.000 2.097 108 K HA -0.120 4.200 4.320 0.000 0.000 0.205 108 K C 2.082 178.689 176.600 0.011 0.000 1.050 108 K CA 0.731 57.011 56.287 -0.011 0.000 0.938 108 K CB -0.143 32.331 32.500 -0.044 0.000 0.718 108 K HN 0.015 nan 8.250 nan 0.000 0.442 109 L N 2.171 123.408 121.223 0.024 0.000 2.012 109 L HA -0.216 4.124 4.340 0.000 0.000 0.210 109 L C 1.914 178.834 176.870 0.084 0.000 1.073 109 L CA 1.842 56.722 54.840 0.066 0.000 0.748 109 L CB -0.817 41.314 42.059 0.120 0.000 0.891 109 L HN 0.130 nan 8.230 nan 0.000 0.431 110 N N -0.252 118.499 118.700 0.086 0.000 2.043 110 N HA -0.285 4.455 4.740 0.000 0.000 0.193 110 N C 1.954 177.489 175.510 0.043 0.000 1.037 110 N CA 1.908 54.997 53.050 0.064 0.000 0.851 110 N CB -0.267 38.249 38.487 0.048 0.000 1.027 110 N HN 0.569 nan 8.380 nan 0.000 0.422 111 E N -0.558 119.661 120.200 0.032 0.000 2.085 111 E HA -0.211 4.139 4.350 0.000 0.000 0.194 111 E C 1.773 178.386 176.600 0.023 0.000 0.994 111 E CA 1.203 57.617 56.400 0.022 0.000 0.801 111 E CB -0.260 29.449 29.700 0.015 0.000 0.743 111 E HN 0.491 nan 8.360 nan 0.000 0.453 112 A N 1.201 124.037 122.820 0.026 0.000 1.902 112 A HA -0.115 4.205 4.320 0.000 0.000 0.217 112 A C 2.405 180.007 177.584 0.030 0.000 1.181 112 A CA 1.907 53.959 52.037 0.024 0.000 0.623 112 A CB -0.788 18.227 19.000 0.024 0.000 0.818 112 A HN 0.424 nan 8.150 nan 0.000 0.443 113 A N -0.262 122.583 122.820 0.043 0.000 1.902 113 A HA -0.176 4.144 4.320 0.000 0.000 0.217 113 A C 1.927 179.531 177.584 0.033 0.000 1.181 113 A CA 1.687 53.752 52.037 0.046 0.000 0.623 113 A CB -0.521 18.522 19.000 0.071 0.000 0.818 113 A HN 0.648 nan 8.150 nan 0.000 0.443 114 E N -0.103 120.114 120.200 0.029 0.000 2.047 114 E HA -0.180 4.170 4.350 0.000 0.000 0.191 114 E C 1.986 178.596 176.600 0.016 0.000 0.987 114 E CA 1.359 57.771 56.400 0.021 0.000 0.799 114 E CB -0.166 29.545 29.700 0.018 0.000 0.752 114 E HN 0.593 nan 8.360 nan 0.000 0.449 115 K N 0.760 121.169 120.400 0.015 0.000 2.209 115 K HA -0.146 4.175 4.320 0.000 0.000 0.204 115 K C 1.547 178.153 176.600 0.011 0.000 1.048 115 K CA 1.013 57.306 56.287 0.011 0.000 0.940 115 K CB 0.008 32.514 32.500 0.010 0.000 0.729 115 K HN 0.138 nan 8.250 nan 0.000 0.451 116 E N 0.223 120.431 120.200 0.013 0.000 2.479 116 E HA 0.069 4.419 4.350 0.000 0.000 0.193 116 E C -0.344 176.263 176.600 0.011 0.000 1.049 116 E CA -0.127 56.280 56.400 0.011 0.000 0.870 116 E CB 0.406 30.113 29.700 0.013 0.000 0.944 116 E HN 0.054 nan 8.360 nan 0.000 0.492 117 S N 1.689 117.397 115.700 0.013 0.000 3.581 117 S HA -0.185 4.285 4.470 0.000 0.000 0.354 117 S C -0.150 174.458 174.600 0.014 0.000 1.059 117 S CA 0.995 59.202 58.200 0.012 0.000 1.060 117 S CB -1.136 62.068 63.200 0.008 0.000 0.908 117 S HN 0.422 nan 8.310 nan 0.000 0.475 118 D N 1.730 122.142 120.400 0.020 0.000 2.494 118 D HA 0.342 4.982 4.640 0.000 0.000 0.217 118 D C 1.442 177.761 176.300 0.031 0.000 1.153 118 D CA 0.368 54.382 54.000 0.023 0.000 0.954 118 D CB 0.581 41.398 40.800 0.027 0.000 1.034 118 D HN 0.414 nan 8.370 nan 0.000 0.518 119 T N -0.153 114.416 114.554 0.025 0.000 2.788 119 T HA -0.160 4.190 4.350 0.000 0.000 0.268 119 T C 1.736 176.460 174.700 0.040 0.000 1.044 119 T CA 1.322 63.439 62.100 0.028 0.000 1.139 119 T CB -0.317 68.562 68.868 0.018 0.000 0.867 119 T HN 0.225 nan 8.240 nan 0.000 0.454 120 T N 2.059 116.635 114.554 0.036 0.000 2.674 120 T HA -0.085 4.265 4.350 0.000 0.000 0.265 120 T C 2.243 176.998 174.700 0.091 0.000 1.039 120 T CA 1.952 64.078 62.100 0.044 0.000 1.150 120 T CB -0.923 67.953 68.868 0.013 0.000 0.864 120 T HN 0.514 nan 8.240 nan 0.000 0.427 121 T N 1.876 116.486 114.554 0.093 0.000 2.867 121 T HA 0.067 4.417 4.350 0.000 0.000 0.268 121 T C 2.374 177.199 174.700 0.208 0.000 1.057 121 T CA 0.965 63.173 62.100 0.179 0.000 1.136 121 T CB -0.468 68.481 68.868 0.135 0.000 0.874 121 T HN 0.401 nan 8.240 nan 0.000 0.466 122 A N 1.665 124.557 122.820 0.120 0.000 1.877 122 A HA 0.119 4.439 4.320 0.000 0.000 0.216 122 A C 2.667 180.296 177.584 0.075 0.000 1.186 122 A CA 1.854 53.943 52.037 0.086 0.000 0.620 122 A CB -1.175 17.856 19.000 0.052 0.000 0.822 122 A HN 0.501 nan 8.150 nan 0.000 0.443 123 A N -1.089 121.779 122.820 0.080 0.000 1.902 123 A HA -0.061 4.259 4.320 0.000 0.000 0.217 123 A C 2.060 179.689 177.584 0.076 0.000 1.181 123 A CA 1.702 53.773 52.037 0.058 0.000 0.623 123 A CB -0.762 18.272 19.000 0.058 0.000 0.818 123 A HN 0.790 nan 8.150 nan 0.000 0.443 124 F N 1.183 121.129 119.950 -0.006 0.000 2.095 124 F HA -0.092 4.435 4.527 0.000 0.000 0.298 124 F C 2.454 178.235 175.800 -0.031 0.000 1.104 124 F CA 1.281 59.277 58.000 -0.007 0.000 1.232 124 F CB -0.605 38.414 39.000 0.033 0.000 0.987 124 F HN 0.244 nan 8.300 nan 0.000 0.475 125 A N 0.115 122.847 122.820 -0.147 0.000 1.877 125 A HA -0.231 4.089 4.320 0.000 0.000 0.216 125 A C 2.168 179.589 177.584 -0.271 0.000 1.186 125 A CA 1.907 53.827 52.037 -0.196 0.000 0.620 125 A CB -0.928 18.120 19.000 0.080 0.000 0.822 125 A HN 0.630 nan 8.150 nan 0.000 0.443 126 Q N -1.041 118.670 119.800 -0.148 0.000 2.119 126 Q HA -0.172 4.168 4.340 0.000 0.000 0.201 126 Q C 2.105 177.991 176.000 -0.191 0.000 0.972 126 Q CA 1.346 57.071 55.803 -0.129 0.000 0.847 126 Q CB -0.142 28.559 28.738 -0.063 0.000 0.903 126 Q HN 0.852 nan 8.270 nan 0.000 0.433 127 E N 0.893 120.966 120.200 -0.211 0.000 2.085 127 E HA -0.217 4.133 4.350 0.000 0.000 0.194 127 E C 1.677 178.064 176.600 -0.355 0.000 0.994 127 E CA 1.051 57.316 56.400 -0.226 0.000 0.801 127 E CB 0.110 29.707 29.700 -0.171 0.000 0.743 127 E HN 0.309 nan 8.360 nan 0.000 0.453 128 N N 0.263 118.614 118.700 -0.581 0.000 2.270 128 N HA -0.101 4.639 4.740 0.000 0.000 0.181 128 N C 2.009 177.200 175.510 -0.531 0.000 1.016 128 N CA 0.874 53.440 53.050 -0.805 0.000 0.870 128 N CB -0.060 37.371 38.487 -1.760 0.000 0.979 128 N HN 0.272 nan 8.380 nan 0.000 0.431 129 I N 1.377 121.720 120.570 -0.379 0.000 2.226 129 I HA -0.243 3.927 4.170 0.000 0.000 0.245 129 I C 2.411 178.463 176.117 -0.108 0.000 1.100 129 I CA 0.891 62.109 61.300 -0.136 0.000 1.374 129 I CB -0.229 37.727 38.000 -0.073 0.000 1.057 129 I HN 0.050 nan 8.210 nan 0.000 0.413 130 A N 0.673 123.399 122.820 -0.157 0.000 1.902 130 A HA -0.278 4.042 4.320 0.000 0.000 0.217 130 A C 2.390 179.876 177.584 -0.163 0.000 1.181 130 A CA 2.035 53.995 52.037 -0.129 0.000 0.623 130 A CB -0.561 18.362 19.000 -0.129 0.000 0.818 130 A HN 0.392 nan 8.150 nan 0.000 0.443 131 K N -1.612 118.617 120.400 -0.284 0.000 2.026 131 K HA -0.192 4.128 4.320 0.000 0.000 0.208 131 K C 1.736 178.053 176.600 -0.472 0.000 1.048 131 K CA 1.880 57.910 56.287 -0.429 0.000 0.929 131 K CB -0.352 31.757 32.500 -0.652 0.000 0.713 131 K HN 0.515 nan 8.250 nan 0.000 0.439 132 Y N 1.279 121.484 120.300 -0.159 0.000 2.395 132 Y HA 0.002 4.552 4.550 0.000 0.000 0.293 132 Y C 2.016 177.919 175.900 0.006 0.000 1.123 132 Y CA 0.854 58.888 58.100 -0.110 0.000 1.227 132 Y CB 0.032 38.426 38.460 -0.111 0.000 1.012 132 Y HN 0.201 nan 8.280 nan 0.000 0.552 133 E N 0.457 120.718 120.200 0.102 0.000 2.072 133 E HA -0.232 4.118 4.350 0.000 0.000 0.191 133 E C 2.029 178.715 176.600 0.143 0.000 0.985 133 E CA 1.246 57.711 56.400 0.108 0.000 0.801 133 E CB -0.085 29.643 29.700 0.048 0.000 0.750 133 E HN 0.373 nan 8.360 nan 0.000 0.452 134 K N 0.802 121.258 120.400 0.095 0.000 2.002 134 K HA -0.120 4.200 4.320 0.000 0.000 0.209 134 K C 2.338 179.083 176.600 0.241 0.000 1.048 134 K CA 1.596 57.988 56.287 0.175 0.000 0.930 134 K CB 0.011 32.557 32.500 0.078 0.000 0.714 134 K HN -0.094 nan 8.250 nan 0.000 0.438 135 S N 1.112 116.895 115.700 0.139 0.000 2.368 135 S HA -0.106 4.364 4.470 0.000 0.000 0.225 135 S C 1.836 176.578 174.600 0.237 0.000 1.030 135 S CA 1.241 59.550 58.200 0.182 0.000 0.999 135 S CB -0.227 63.078 63.200 0.175 0.000 0.844 135 S HN 0.257 nan 8.310 nan 0.000 0.459 136 L N -0.263 121.122 121.223 0.269 0.000 2.141 136 L HA -0.039 4.301 4.340 0.000 0.000 0.209 136 L C 1.496 178.483 176.870 0.195 0.000 1.094 136 L CA 0.407 55.391 54.840 0.241 0.000 0.763 136 L CB -0.282 41.923 42.059 0.244 0.000 0.908 136 L HN 0.456 nan 8.230 nan 0.000 0.437 140 G N 1.195 109.933 108.800 -0.103 0.000 2.422 140 G HA2 -0.156 3.804 3.960 0.000 0.000 0.218 140 G HA3 -0.156 3.804 3.960 0.000 0.000 0.218 140 G C 1.619 176.443 174.900 -0.127 0.000 1.146 140 G CA 1.167 46.222 45.100 -0.076 0.000 0.769 140 G HN 0.455 nan 8.290 nan 0.000 0.547 141 A N 0.184 122.860 122.820 -0.241 0.000 1.969 141 A HA 0.050 4.370 4.320 0.000 0.000 0.218 141 A C 2.486 179.955 177.584 -0.191 0.000 1.169 141 A CA 2.223 54.113 52.037 -0.244 0.000 0.635 141 A CB -0.685 18.054 19.000 -0.436 0.000 0.810 141 A HN 0.273 nan 8.150 nan 0.000 0.445 142 T N 0.258 114.687 114.554 -0.208 0.000 2.867 142 T HA 0.001 4.351 4.350 0.000 0.000 0.268 142 T C 1.575 176.194 174.700 -0.134 0.000 1.057 142 T CA 1.266 63.261 62.100 -0.176 0.000 1.136 142 T CB -0.234 68.511 68.868 -0.205 0.000 0.874 142 T HN 0.381 nan 8.240 nan 0.000 0.466 143 L N -0.053 121.098 121.223 -0.120 0.000 2.477 143 L HA 0.189 4.529 4.340 0.000 0.000 0.220 143 L C 1.299 178.130 176.870 -0.065 0.000 1.106 143 L CA 0.263 55.049 54.840 -0.090 0.000 0.851 143 L CB -0.162 41.848 42.059 -0.082 0.000 0.994 143 L HN 0.225 nan 8.230 nan 0.000 0.462 144 Q N -0.015 119.747 119.800 -0.063 0.000 2.443 144 Q HA 0.326 4.666 4.340 0.000 0.000 0.232 144 Q C 0.270 176.248 176.000 -0.036 0.000 1.026 144 Q CA -0.135 55.644 55.803 -0.040 0.000 0.924 144 Q CB 0.925 29.645 28.738 -0.031 0.000 1.256 144 Q HN 0.194 nan 8.270 nan 0.000 0.519 145 G N -0.286 108.500 108.800 -0.023 0.000 2.371 145 G HA2 0.534 4.494 3.960 0.000 0.000 0.326 145 G HA3 0.534 4.494 3.960 0.000 0.000 0.326 145 G C -0.824 174.068 174.900 -0.013 0.000 1.127 145 G CA -0.518 44.570 45.100 -0.019 0.000 0.885 145 G HN 0.673 nan 8.290 nan 0.000 0.477 146 A N 1.049 123.861 122.820 -0.013 0.000 2.483 146 A HA 0.411 4.731 4.320 0.000 0.000 0.238 146 A C 1.124 178.707 177.584 -0.001 0.000 1.070 146 A CA -0.264 51.770 52.037 -0.006 0.000 0.770 146 A CB -0.186 18.811 19.000 -0.006 0.000 1.008 146 A HN 0.882 nan 8.150 nan 0.000 0.497 147 C N 0.000 119.302 119.300 0.004 0.000 2.653 147 C HA 0.000 4.460 4.460 0.000 0.000 0.325 147 C CA 0.000 59.021 59.018 0.005 0.000 1.963 147 C CB 0.000 27.745 27.740 0.009 0.000 2.134 147 C HN 0.000 nan 8.230 nan 0.000 0.568