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 3bal_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDYCNKKHTA EEYVKISDNN YVPFPEAFSD GGITWQLLHS SPETSSWTAI DATA SEQUENCE FNCPAGSSFA SHIHAGPGEY FLTKGKMEVR GGEQEGGSTA YAPSYGFESS DATA SEQUENCE GALHGKTFFP VESQFYMTFL GPLNFIDDNG KVIASIGWAE AQGAWLATK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 D N 0.156 120.576 120.400 0.034 0.000 2.450 2 D HA 0.393 5.031 4.640 -0.003 0.000 0.238 2 D C -1.687 174.657 176.300 0.073 0.000 1.020 2 D CA -0.233 53.805 54.000 0.064 0.000 1.010 2 D CB 1.491 42.330 40.800 0.065 0.000 1.342 2 D HN 0.498 nan 8.370 nan 0.000 0.530 3 Y N 0.558 120.864 120.300 0.011 0.000 2.811 3 Y HA 0.030 4.578 4.550 -0.004 0.000 0.334 3 Y C -0.365 175.542 175.900 0.012 0.000 1.247 3 Y CA -0.322 57.784 58.100 0.011 0.000 1.526 3 Y CB 0.294 38.760 38.460 0.011 0.000 1.284 3 Y HN 0.204 nan 8.280 nan 0.000 0.586 4 C N 7.993 126.815 119.300 -0.796 0.000 2.265 4 C HA 0.269 4.727 4.460 -0.003 0.000 0.332 4 C C -0.103 174.427 174.990 -0.767 0.000 1.248 4 C CA -1.382 57.295 59.018 -0.569 0.000 1.727 4 C CB -1.072 26.470 27.740 -0.329 0.000 2.348 4 C HN 0.767 nan 8.230 nan 0.000 0.519 5 N N 3.252 121.746 118.700 -0.343 0.000 2.454 5 N HA 0.179 4.917 4.740 -0.003 0.000 0.254 5 N C -0.036 175.419 175.510 -0.091 0.000 1.228 5 N CA 0.496 53.486 53.050 -0.100 0.000 0.900 5 N CB 0.556 39.063 38.487 0.035 0.000 1.089 5 N HN 0.554 nan 8.380 nan 0.000 0.449 6 K N 1.754 122.151 120.400 -0.005 0.000 2.385 6 K HA 0.461 4.779 4.320 -0.003 0.000 0.248 6 K C -0.118 176.509 176.600 0.044 0.000 0.955 6 K CA -0.569 55.720 56.287 0.003 0.000 0.816 6 K CB 2.458 34.963 32.500 0.008 0.000 1.250 6 K HN 0.378 nan 8.250 nan 0.000 0.434 7 K N 0.567 120.990 120.400 0.039 0.000 2.295 7 K HA 0.247 4.565 4.320 -0.003 0.000 0.239 7 K C -0.241 176.413 176.600 0.090 0.000 0.991 7 K CA -0.851 55.477 56.287 0.070 0.000 0.845 7 K CB 1.457 33.991 32.500 0.058 0.000 1.197 7 K HN 0.552 nan 8.250 nan 0.000 0.441 8 H N 1.415 120.496 119.070 0.019 0.000 3.034 8 H HA -0.013 4.541 4.556 -0.004 0.000 0.324 8 H C -0.713 174.625 175.328 0.017 0.000 1.015 8 H CA 0.678 56.737 56.048 0.019 0.000 1.429 8 H CB 0.569 30.342 29.762 0.018 0.000 1.429 8 H HN 0.396 nan 8.280 nan 0.000 0.585 9 T N 4.376 118.705 114.554 -0.375 0.000 2.916 9 T HA 0.239 4.587 4.350 -0.003 0.000 0.303 9 T C 0.277 174.794 174.700 -0.305 0.000 1.025 9 T CA -0.040 61.903 62.100 -0.260 0.000 1.142 9 T CB 0.531 69.282 68.868 -0.194 0.000 0.947 9 T HN 0.688 nan 8.240 nan 0.000 0.544 10 A N 3.482 126.243 122.820 -0.099 0.000 2.462 10 A HA 0.349 4.667 4.320 -0.003 0.000 0.243 10 A C 0.391 177.967 177.584 -0.013 0.000 1.076 10 A CA -0.485 51.541 52.037 -0.018 0.000 0.773 10 A CB 0.050 19.064 19.000 0.023 0.000 1.010 10 A HN 0.826 nan 8.150 nan 0.000 0.493 11 E N 0.689 120.910 120.200 0.036 0.000 2.349 11 E HA 0.453 4.801 4.350 -0.003 0.000 0.262 11 E C -0.392 176.247 176.600 0.064 0.000 1.088 11 E CA 0.120 56.546 56.400 0.044 0.000 0.899 11 E CB 0.733 30.477 29.700 0.074 0.000 1.044 11 E HN 0.694 nan 8.360 nan 0.000 0.420 12 E N 0.448 120.690 120.200 0.070 0.000 2.343 12 E HA 0.395 4.743 4.350 -0.003 0.000 0.270 12 E C -1.563 175.129 176.600 0.153 0.000 0.895 12 E CA -0.950 55.510 56.400 0.100 0.000 0.767 12 E CB 1.900 31.655 29.700 0.092 0.000 1.248 12 E HN 0.380 nan 8.360 nan 0.000 0.440 13 Y N 1.086 121.399 120.300 0.022 0.000 2.386 13 Y HA 0.494 5.042 4.550 -0.004 0.000 0.334 13 Y C -1.838 174.073 175.900 0.018 0.000 1.002 13 Y CA -0.807 57.303 58.100 0.016 0.000 1.068 13 Y CB 1.303 39.772 38.460 0.014 0.000 1.203 13 Y HN 0.295 nan 8.280 nan 0.000 0.443 14 V N 6.563 126.055 119.914 -0.703 0.000 2.447 14 V HA 0.317 4.434 4.120 -0.003 0.000 0.292 14 V C -0.600 175.077 176.094 -0.694 0.000 1.021 14 V CA -1.061 60.898 62.300 -0.569 0.000 0.850 14 V CB 1.349 33.021 31.823 -0.251 0.000 1.005 14 V HN 0.643 nan 8.190 nan 0.000 0.426 15 K N 4.832 124.845 120.400 -0.645 0.000 2.322 15 K HA 0.438 4.756 4.320 -0.003 0.000 0.283 15 K C -0.571 175.916 176.600 -0.189 0.000 1.042 15 K CA 0.085 56.168 56.287 -0.340 0.000 0.958 15 K CB 0.502 32.922 32.500 -0.133 0.000 0.984 15 K HN 0.628 nan 8.250 nan 0.000 0.473 16 I N 4.054 124.553 120.570 -0.119 0.000 2.291 16 I HA 0.148 4.316 4.170 -0.003 0.000 0.290 16 I C -0.369 175.733 176.117 -0.024 0.000 1.050 16 I CA -0.308 60.931 61.300 -0.101 0.000 1.245 16 I CB 1.104 39.065 38.000 -0.066 0.000 1.405 16 I HN 0.506 nan 8.210 nan 0.000 0.478 17 S N 4.034 119.715 115.700 -0.031 0.000 2.549 17 S HA 0.229 4.697 4.470 -0.003 0.000 0.297 17 S C 0.524 175.203 174.600 0.131 0.000 1.115 17 S CA -0.765 57.460 58.200 0.043 0.000 1.059 17 S CB 1.947 65.161 63.200 0.023 0.000 1.046 17 S HN 0.511 nan 8.310 nan 0.000 0.506 18 D N 1.893 122.402 120.400 0.182 0.000 2.149 18 D HA -0.109 4.529 4.640 -0.003 0.000 0.198 18 D C 1.268 177.717 176.300 0.248 0.000 0.990 18 D CA 1.284 55.445 54.000 0.268 0.000 0.839 18 D CB -0.326 40.548 40.800 0.123 0.000 0.948 18 D HN 0.588 nan 8.370 nan 0.000 0.460 19 N N 0.445 119.223 118.700 0.130 0.000 2.443 19 N HA -0.097 4.641 4.740 -0.003 0.000 0.184 19 N C 0.822 176.379 175.510 0.080 0.000 1.037 19 N CA 0.388 53.490 53.050 0.087 0.000 0.896 19 N CB 0.065 38.580 38.487 0.046 0.000 0.959 19 N HN 0.108 nan 8.380 nan 0.000 0.442 20 N N -0.189 118.555 118.700 0.073 0.000 2.280 20 N HA 0.012 4.750 4.740 -0.003 0.000 0.192 20 N C -0.774 174.773 175.510 0.061 0.000 1.109 20 N CA 0.138 53.212 53.050 0.040 0.000 0.855 20 N CB 0.215 38.715 38.487 0.022 0.000 0.974 20 N HN 0.221 nan 8.380 nan 0.000 0.482 21 Y N 0.841 121.188 120.300 0.077 0.000 2.377 21 Y HA 0.188 4.736 4.550 -0.004 0.000 0.330 21 Y C 0.921 176.889 175.900 0.113 0.000 1.108 21 Y CA -0.576 57.580 58.100 0.093 0.000 1.308 21 Y CB 0.767 39.264 38.460 0.062 0.000 1.216 21 Y HN -0.208 nan 8.280 nan 0.000 0.518 22 V N 1.593 121.693 119.914 0.310 0.000 2.960 22 V HA 0.699 4.817 4.120 -0.003 0.000 0.315 22 V C -2.946 173.398 176.094 0.417 0.000 1.087 22 V CA -3.573 58.879 62.300 0.253 0.000 0.982 22 V CB 1.951 33.841 31.823 0.112 0.000 1.039 22 V HN 0.445 nan 8.190 nan 0.000 0.437 23 P HA 0.194 nan 4.420 nan 0.000 0.268 23 P C -0.927 176.655 177.300 0.470 0.000 1.204 23 P CA 0.240 63.540 63.100 0.332 0.000 0.768 23 P CB 0.052 31.866 31.700 0.189 0.000 0.842 24 F N 6.148 126.275 119.950 0.295 0.000 2.429 24 F HA 0.302 4.827 4.527 -0.003 0.000 0.348 24 F C -1.633 174.227 175.800 0.099 0.000 1.109 24 F CA -2.512 55.568 58.000 0.133 0.000 1.232 24 F CB 0.084 39.111 39.000 0.045 0.000 1.157 24 F HN 0.285 nan 8.300 nan 0.000 0.564 25 P HA -0.086 nan 4.420 nan 0.000 0.260 25 P C -0.044 177.217 177.300 -0.064 0.000 1.172 25 P CA 0.451 63.424 63.100 -0.212 0.000 0.760 25 P CB 0.507 32.064 31.700 -0.238 0.000 0.773 26 E N 2.442 122.623 120.200 -0.031 0.000 2.265 26 E HA -0.149 4.199 4.350 -0.003 0.000 0.196 26 E C 1.936 178.470 176.600 -0.110 0.000 0.996 26 E CA 1.195 57.581 56.400 -0.023 0.000 0.832 26 E CB -0.105 29.580 29.700 -0.026 0.000 0.756 26 E HN 0.576 nan 8.360 nan 0.000 0.491 27 A N 0.435 123.102 122.820 -0.255 0.000 1.969 27 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 27 A C 1.311 178.440 177.584 -0.758 0.000 1.169 27 A CA 0.970 52.666 52.037 -0.568 0.000 0.635 27 A CB -0.273 18.212 19.000 -0.859 0.000 0.810 27 A HN 0.189 nan 8.150 nan 0.000 0.445 28 F N -0.049 119.798 119.950 -0.172 0.000 2.668 28 F HA 0.309 4.834 4.527 -0.003 0.000 0.301 28 F C 0.810 176.755 175.800 0.241 0.000 1.106 28 F CA 0.377 58.302 58.000 -0.125 0.000 1.289 28 F CB 0.186 38.842 39.000 -0.573 0.000 1.006 28 F HN 0.197 nan 8.300 nan 0.000 0.535 29 S N -1.735 114.135 115.700 0.282 0.000 2.636 29 S HA 0.600 5.068 4.470 -0.003 0.000 0.268 29 S C -2.004 172.661 174.600 0.109 0.000 1.159 29 S CA -0.936 57.400 58.200 0.227 0.000 0.815 29 S CB 2.693 66.024 63.200 0.219 0.000 1.130 29 S HN -0.009 nan 8.310 nan 0.000 0.471 30 D N -1.135 119.300 120.400 0.059 0.000 2.964 30 D HA 0.653 5.291 4.640 -0.003 0.000 0.234 30 D C -0.009 176.306 176.300 0.026 0.000 1.223 30 D CA 1.103 55.136 54.000 0.055 0.000 0.889 30 D CB 1.485 42.335 40.800 0.084 0.000 1.609 30 D HN 1.460 nan 8.370 nan 0.000 0.523 31 G N 1.336 110.151 108.800 0.025 0.000 2.612 31 G HA2 0.287 4.245 3.960 -0.003 0.000 0.686 31 G HA3 0.287 4.245 3.960 -0.003 0.000 0.686 31 G C 0.316 175.215 174.900 -0.001 0.000 1.274 31 G CA -0.420 44.683 45.100 0.005 0.000 0.849 31 G HN 0.882 nan 8.290 nan 0.000 0.595 32 G N -0.145 108.651 108.800 -0.007 0.000 3.316 32 G HA2 0.490 4.448 3.960 -0.003 0.000 0.255 32 G HA3 0.490 4.448 3.960 -0.003 0.000 0.255 32 G C 0.646 175.551 174.900 0.008 0.000 0.880 32 G CA -0.251 44.857 45.100 0.013 0.000 1.956 32 G HN 0.766 nan 8.290 nan 0.000 0.634 33 I N 1.974 122.545 120.570 0.002 0.000 2.556 33 I HA 0.176 4.343 4.170 -0.003 0.000 0.284 33 I C 0.890 177.122 176.117 0.191 0.000 1.114 33 I CA 0.167 61.462 61.300 -0.008 0.000 1.418 33 I CB 0.996 38.880 38.000 -0.194 0.000 1.394 33 I HN 0.283 nan 8.210 nan 0.000 0.552 34 T N 3.453 118.140 114.554 0.223 0.000 2.908 34 T HA 0.677 5.025 4.350 -0.003 0.000 0.290 34 T C -0.784 174.271 174.700 0.592 0.000 1.034 34 T CA -0.720 61.625 62.100 0.408 0.000 1.010 34 T CB 2.343 71.372 68.868 0.268 0.000 1.068 34 T HN 0.755 nan 8.240 nan 0.000 0.481 35 W N 0.201 121.712 121.300 0.351 0.000 2.961 35 W HA 0.698 5.356 4.660 -0.004 0.000 0.368 35 W C -2.285 174.231 176.519 -0.004 0.000 1.213 35 W CA -1.335 56.078 57.345 0.114 0.000 1.173 35 W CB 0.858 30.266 29.460 -0.087 0.000 1.487 35 W HN 0.799 nan 8.180 nan 0.000 0.585 36 Q N 1.587 120.963 119.800 -0.707 0.000 2.281 36 Q HA 0.353 4.691 4.340 -0.003 0.000 0.263 36 Q C -1.507 173.656 176.000 -1.394 0.000 0.989 36 Q CA -1.037 53.991 55.803 -1.291 0.000 0.852 36 Q CB 3.396 31.520 28.738 -1.022 0.000 1.337 36 Q HN 0.419 nan 8.270 nan 0.000 0.418 37 L N 3.694 123.629 121.223 -2.147 0.000 2.319 37 L HA 0.245 4.583 4.340 -0.003 0.000 0.280 37 L C -0.200 176.120 176.870 -0.916 0.000 1.099 37 L CA 0.614 54.694 54.840 -1.267 0.000 0.828 37 L CB 0.473 41.730 42.059 -1.337 0.000 1.150 37 L HN 0.817 nan 8.230 nan 0.000 0.442 38 L N 4.444 125.428 121.223 -0.399 0.000 2.425 38 L HA 0.279 4.617 4.340 -0.003 0.000 0.215 38 L C 0.276 177.143 176.870 -0.004 0.000 1.065 38 L CA -0.070 54.645 54.840 -0.209 0.000 0.842 38 L CB -0.038 41.969 42.059 -0.086 0.000 1.033 38 L HN 0.658 nan 8.230 nan 0.000 0.474 39 H N -0.836 118.206 119.070 -0.046 0.000 3.094 39 H HA 0.285 4.839 4.556 -0.003 0.000 0.346 39 H C -1.872 173.530 175.328 0.124 0.000 1.238 39 H CA -0.302 55.760 56.048 0.024 0.000 1.209 39 H CB 2.349 32.132 29.762 0.034 0.000 1.911 39 H HN -0.150 nan 8.280 nan 0.000 0.540 40 S N 2.495 117.782 115.700 -0.687 0.000 2.557 40 S HA 0.463 4.931 4.470 -0.003 0.000 0.291 40 S C -1.215 172.931 174.600 -0.757 0.000 1.116 40 S CA -0.480 57.486 58.200 -0.391 0.000 0.992 40 S CB 1.359 64.523 63.200 -0.060 0.000 1.028 40 S HN 0.492 nan 8.310 nan 0.000 0.484 41 S N 5.765 121.205 115.700 -0.432 0.000 2.505 41 S HA 0.370 4.838 4.470 -0.003 0.000 0.280 41 S C -1.705 172.515 174.600 -0.634 0.000 1.197 41 S CA -1.283 56.714 58.200 -0.339 0.000 1.138 41 S CB 1.388 64.601 63.200 0.022 0.000 1.010 41 S HN 0.693 nan 8.310 nan 0.000 0.480 42 P HA -0.136 nan 4.420 nan 0.000 0.222 42 P C 1.016 178.029 177.300 -0.478 0.000 1.147 42 P CA 0.884 63.216 63.100 -1.281 0.000 0.790 42 P CB 0.499 31.515 31.700 -1.139 0.000 0.780 43 E N -0.289 119.741 120.200 -0.284 0.000 2.086 43 E HA -0.064 4.284 4.350 -0.003 0.000 0.190 43 E C 1.610 178.181 176.600 -0.048 0.000 0.975 43 E CA 1.210 57.544 56.400 -0.112 0.000 0.813 43 E CB -0.110 29.541 29.700 -0.081 0.000 0.768 43 E HN 0.088 nan 8.360 nan 0.000 0.457 44 T N -0.324 114.199 114.554 -0.051 0.000 2.896 44 T HA -0.096 4.252 4.350 -0.003 0.000 0.263 44 T C 1.077 175.825 174.700 0.079 0.000 1.050 44 T CA 1.177 63.293 62.100 0.026 0.000 1.140 44 T CB -0.037 68.860 68.868 0.048 0.000 0.877 44 T HN 0.378 nan 8.240 nan 0.000 0.457 45 S N 0.496 116.225 115.700 0.049 0.000 3.149 45 S HA -0.153 4.315 4.470 -0.003 0.000 0.276 45 S C 0.230 175.069 174.600 0.399 0.000 1.312 45 S CA 0.346 58.694 58.200 0.247 0.000 0.994 45 S CB -2.626 60.761 63.200 0.312 0.000 1.217 45 S HN 0.811 nan 8.310 nan 0.000 0.681 46 S N 1.079 116.954 115.700 0.291 0.000 2.654 46 S HA 0.901 5.369 4.470 -0.003 0.000 0.283 46 S C -0.092 174.828 174.600 0.533 0.000 1.180 46 S CA -0.135 58.298 58.200 0.388 0.000 1.021 46 S CB 1.129 64.467 63.200 0.230 0.000 1.018 46 S HN 1.459 nan 8.310 nan 0.000 0.532 47 W N -0.770 120.704 121.300 0.290 0.000 3.118 47 W HA 0.657 5.316 4.660 -0.003 0.000 0.328 47 W C -1.885 174.842 176.519 0.347 0.000 1.239 47 W CA -0.980 56.542 57.345 0.294 0.000 1.176 47 W CB 0.441 30.085 29.460 0.308 0.000 1.433 47 W HN 0.588 nan 8.180 nan 0.000 0.562 48 T N 1.568 116.357 114.554 0.392 0.000 2.886 48 T HA 0.764 5.112 4.350 -0.003 0.000 0.292 48 T C -0.723 174.042 174.700 0.108 0.000 1.012 48 T CA -0.215 61.955 62.100 0.116 0.000 0.982 48 T CB 1.965 70.854 68.868 0.034 0.000 1.018 48 T HN 0.787 nan 8.240 nan 0.000 0.451 49 A N 2.415 125.237 122.820 0.004 0.000 2.593 49 A HA 0.920 5.238 4.320 -0.003 0.000 0.290 49 A C -1.711 175.715 177.584 -0.263 0.000 1.126 49 A CA -0.770 51.219 52.037 -0.080 0.000 0.695 49 A CB 1.351 20.475 19.000 0.207 0.000 1.290 49 A HN 0.888 nan 8.150 nan 0.000 0.414 50 I N 0.044 120.342 120.570 -0.454 0.000 2.608 50 I HA 0.790 4.958 4.170 -0.003 0.000 0.295 50 I C -1.923 173.871 176.117 -0.539 0.000 1.049 50 I CA -0.918 60.203 61.300 -0.300 0.000 1.063 50 I CB 1.478 39.466 38.000 -0.020 0.000 1.248 50 I HN 0.529 nan 8.210 nan 0.000 0.424 51 F N 4.889 124.698 119.950 -0.235 0.000 2.551 51 F HA 0.522 5.047 4.527 -0.003 0.000 0.316 51 F C -0.281 175.426 175.800 -0.156 0.000 1.089 51 F CA -0.863 57.034 58.000 -0.172 0.000 0.915 51 F CB 1.498 40.211 39.000 -0.478 0.000 1.186 51 F HN 0.305 nan 8.300 nan 0.000 0.456 52 N N 1.581 120.312 118.700 0.051 0.000 2.446 52 N HA 0.480 5.218 4.740 -0.003 0.000 0.265 52 N C -1.649 173.770 175.510 -0.152 0.000 0.975 52 N CA -0.240 52.728 53.050 -0.136 0.000 0.928 52 N CB 1.611 39.896 38.487 -0.338 0.000 1.160 52 N HN 0.507 nan 8.380 nan 0.000 0.495 53 C N 3.483 122.622 119.300 -0.270 0.000 2.340 53 C HA 0.507 4.965 4.460 -0.003 0.000 0.323 53 C C -2.066 172.760 174.990 -0.272 0.000 1.260 53 C CA -1.501 57.273 59.018 -0.408 0.000 1.464 53 C CB 1.613 28.727 27.740 -1.043 0.000 2.156 53 C HN 0.521 nan 8.230 nan 0.000 0.476 54 P HA 0.243 nan 4.420 nan 0.000 0.273 54 P C -0.306 176.924 177.300 -0.118 0.000 1.250 54 P CA 0.075 63.103 63.100 -0.119 0.000 0.793 54 P CB 0.516 32.167 31.700 -0.081 0.000 1.011 55 A N 1.341 124.110 122.820 -0.087 0.000 2.477 55 A HA 0.445 4.763 4.320 -0.003 0.000 0.246 55 A C 1.406 178.930 177.584 -0.100 0.000 1.078 55 A CA 0.732 52.712 52.037 -0.095 0.000 0.770 55 A CB -1.473 17.496 19.000 -0.051 0.000 1.011 55 A HN 0.847 nan 8.150 nan 0.000 0.494 56 G N 1.394 110.062 108.800 -0.220 0.000 2.176 56 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.253 56 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.253 56 G C 0.597 175.455 174.900 -0.071 0.000 0.979 56 G CA 0.857 45.896 45.100 -0.102 0.000 0.641 56 G HN 2.097 nan 8.290 nan 0.000 0.530 57 S N -0.236 115.365 115.700 -0.165 0.000 2.632 57 S HA 0.856 5.324 4.470 -0.003 0.000 0.267 57 S C 0.214 174.852 174.600 0.063 0.000 1.276 57 S CA 0.807 58.982 58.200 -0.042 0.000 0.998 57 S CB 2.178 65.308 63.200 -0.117 0.000 0.953 57 S HN 2.070 nan 8.310 nan 0.000 0.547 58 S N -0.141 115.611 115.700 0.088 0.000 2.611 58 S HA 0.708 5.176 4.470 -0.003 0.000 0.268 58 S C -1.482 173.131 174.600 0.023 0.000 1.156 58 S CA -1.036 57.275 58.200 0.185 0.000 0.817 58 S CB 0.194 63.604 63.200 0.350 0.000 1.122 58 S HN 0.611 nan 8.310 nan 0.000 0.466 59 F N 1.114 121.242 119.950 0.297 0.000 2.470 59 F HA 0.788 5.314 4.527 -0.003 0.000 0.329 59 F C 1.016 177.059 175.800 0.405 0.000 1.072 59 F CA -0.293 57.916 58.000 0.348 0.000 0.989 59 F CB 1.652 40.864 39.000 0.353 0.000 1.193 59 F HN 0.995 nan 8.300 nan 0.000 0.481 60 A N 1.201 124.444 122.820 0.705 0.000 2.406 60 A HA 0.358 4.676 4.320 -0.003 0.000 0.243 60 A C 0.121 178.127 177.584 0.704 0.000 1.082 60 A CA -0.447 51.947 52.037 0.594 0.000 0.786 60 A CB -0.153 19.173 19.000 0.544 0.000 1.029 60 A HN 0.708 nan 8.150 nan 0.000 0.495 61 S N 2.020 117.986 115.700 0.443 0.000 2.546 61 S HA 0.386 4.853 4.470 -0.003 0.000 0.290 61 S C 0.093 174.827 174.600 0.224 0.000 1.290 61 S CA 0.247 58.602 58.200 0.258 0.000 1.069 61 S CB -0.331 62.958 63.200 0.148 0.000 0.846 61 S HN 0.898 nan 8.310 nan 0.000 0.495 62 H N 0.172 119.186 119.070 -0.094 0.000 2.981 62 H HA 0.581 5.135 4.556 -0.003 0.000 0.327 62 H C -1.608 173.553 175.328 -0.279 0.000 1.342 62 H CA -1.153 54.668 56.048 -0.379 0.000 1.123 62 H CB 0.573 29.701 29.762 -1.056 0.000 1.851 62 H HN 0.444 nan 8.280 nan 0.000 0.531 63 I N 1.646 122.083 120.570 -0.221 0.000 2.509 63 I HA 0.183 4.351 4.170 -0.003 0.000 0.293 63 I C -0.105 175.905 176.117 -0.178 0.000 1.020 63 I CA -0.726 60.461 61.300 -0.189 0.000 1.088 63 I CB 1.989 39.923 38.000 -0.110 0.000 1.267 63 I HN 0.437 nan 8.210 nan 0.000 0.430 64 H N 5.083 124.045 119.070 -0.180 0.000 2.800 64 H HA 0.207 4.761 4.556 -0.003 0.000 0.291 64 H C 0.643 175.935 175.328 -0.059 0.000 1.076 64 H CA -0.156 55.836 56.048 -0.093 0.000 1.452 64 H CB 1.721 31.402 29.762 -0.136 0.000 1.461 64 H HN 0.826 nan 8.280 nan 0.000 0.488 65 A N 3.698 126.544 122.820 0.043 0.000 2.014 65 A HA 0.090 4.408 4.320 -0.003 0.000 0.218 65 A C 1.384 179.013 177.584 0.075 0.000 1.163 65 A CA 1.137 53.204 52.037 0.051 0.000 0.652 65 A CB 0.200 19.232 19.000 0.054 0.000 0.808 65 A HN 0.713 nan 8.150 nan 0.000 0.449 66 G N -1.605 107.260 108.800 0.109 0.000 2.798 66 G HA2 0.553 4.511 3.960 -0.003 0.000 0.286 66 G HA3 0.553 4.511 3.960 -0.003 0.000 0.286 66 G C -3.233 171.706 174.900 0.065 0.000 1.389 66 G CA -1.428 43.730 45.100 0.096 0.000 0.894 66 G HN -0.016 nan 8.290 nan 0.000 0.488 67 P HA 0.351 nan 4.420 nan 0.000 0.271 67 P C -0.078 177.155 177.300 -0.112 0.000 1.216 67 P CA 0.205 63.217 63.100 -0.145 0.000 0.776 67 P CB 1.598 33.291 31.700 -0.011 0.000 0.881 68 G N 1.650 110.276 108.800 -0.290 0.000 2.638 68 G HA2 0.502 4.460 3.960 -0.003 0.000 0.302 68 G HA3 0.502 4.460 3.960 -0.003 0.000 0.302 68 G C -1.456 173.261 174.900 -0.305 0.000 1.365 68 G CA -0.550 44.402 45.100 -0.247 0.000 0.987 68 G HN 0.447 nan 8.290 nan 0.000 0.495 69 E N 0.314 120.379 120.200 -0.225 0.000 2.224 69 E HA 0.392 4.740 4.350 -0.003 0.000 0.265 69 E C -1.484 175.064 176.600 -0.086 0.000 0.878 69 E CA -0.752 55.560 56.400 -0.146 0.000 0.759 69 E CB 2.415 32.194 29.700 0.132 0.000 1.164 69 E HN 0.617 nan 8.360 nan 0.000 0.414 70 Y N 0.514 120.734 120.300 -0.132 0.000 2.468 70 Y HA 0.616 5.164 4.550 -0.003 0.000 0.342 70 Y C -1.385 174.691 175.900 0.293 0.000 1.021 70 Y CA -1.701 56.450 58.100 0.084 0.000 1.079 70 Y CB 1.106 39.573 38.460 0.012 0.000 1.226 70 Y HN 0.508 nan 8.280 nan 0.000 0.460 71 F N 5.768 126.025 119.950 0.512 0.000 2.430 71 F HA 0.471 4.997 4.527 -0.003 0.000 0.362 71 F C -1.418 174.674 175.800 0.486 0.000 1.103 71 F CA -1.467 56.796 58.000 0.439 0.000 1.045 71 F CB 0.834 40.055 39.000 0.369 0.000 1.276 71 F HN 0.651 nan 8.300 nan 0.000 0.444 72 L N 7.092 128.674 121.223 0.598 0.000 2.325 72 L HA 0.219 4.557 4.340 -0.003 0.000 0.284 72 L C 1.106 177.997 176.870 0.035 0.000 1.089 72 L CA 0.506 55.540 54.840 0.323 0.000 0.836 72 L CB 0.912 43.160 42.059 0.315 0.000 1.184 72 L HN 0.736 nan 8.230 nan 0.000 0.444 73 T N 1.154 115.612 114.554 -0.159 0.000 3.057 73 T HA 0.161 4.509 4.350 -0.003 0.000 0.254 73 T C 0.653 175.314 174.700 -0.064 0.000 1.094 73 T CA 0.105 62.033 62.100 -0.285 0.000 1.088 73 T CB 0.012 68.645 68.868 -0.391 0.000 0.934 73 T HN 0.505 nan 8.240 nan 0.000 0.497 74 K N -0.242 120.164 120.400 0.009 0.000 2.557 74 K HA 0.490 4.808 4.320 -0.003 0.000 0.261 74 K C 0.054 176.680 176.600 0.043 0.000 0.932 74 K CA 0.026 56.326 56.287 0.022 0.000 0.829 74 K CB 1.406 33.905 32.500 -0.003 0.000 1.358 74 K HN 0.301 nan 8.250 nan 0.000 0.430 75 G N 2.537 111.348 108.800 0.019 0.000 2.499 75 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.232 75 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.232 75 G C -1.455 173.410 174.900 -0.059 0.000 1.251 75 G CA -0.248 44.848 45.100 -0.007 0.000 0.917 75 G HN 0.587 nan 8.290 nan 0.000 0.580 76 K N -0.887 119.468 120.400 -0.076 0.000 2.523 76 K HA 0.689 5.007 4.320 -0.003 0.000 0.257 76 K C -0.564 175.951 176.600 -0.141 0.000 0.932 76 K CA -0.539 55.626 56.287 -0.203 0.000 0.812 76 K CB 2.414 34.662 32.500 -0.419 0.000 1.326 76 K HN 0.756 nan 8.250 nan 0.000 0.433 77 M N 1.953 121.419 119.600 -0.222 0.000 2.213 77 M HA 0.310 4.788 4.480 -0.003 0.000 0.286 77 M C -1.557 174.512 176.300 -0.385 0.000 1.008 77 M CA -0.392 54.628 55.300 -0.468 0.000 0.937 77 M CB 1.842 34.108 32.600 -0.557 0.000 1.600 77 M HN 0.567 nan 8.290 nan 0.000 0.450 78 E N 3.854 123.823 120.200 -0.386 0.000 2.046 78 E HA 0.408 4.756 4.350 -0.003 0.000 0.279 78 E C -1.168 175.259 176.600 -0.288 0.000 0.989 78 E CA -0.485 55.785 56.400 -0.217 0.000 0.798 78 E CB 1.433 31.093 29.700 -0.068 0.000 1.086 78 E HN 0.465 nan 8.360 nan 0.000 0.399 79 V N 3.754 123.502 119.914 -0.278 0.000 2.483 79 V HA 0.314 4.432 4.120 -0.003 0.000 0.295 79 V C 0.635 176.605 176.094 -0.207 0.000 1.035 79 V CA -0.841 61.248 62.300 -0.351 0.000 0.896 79 V CB 1.354 32.934 31.823 -0.405 0.000 0.986 79 V HN 0.813 nan 8.190 nan 0.000 0.447 80 R N 2.776 123.162 120.500 -0.190 0.000 3.525 80 R HA -0.212 4.126 4.340 -0.003 0.000 0.276 80 R C 1.150 177.419 176.300 -0.050 0.000 1.116 80 R CA 0.693 56.761 56.100 -0.052 0.000 0.745 80 R CB -1.668 28.629 30.300 -0.005 0.000 1.185 80 R HN 1.626 nan 8.270 nan 0.000 0.454 81 G N -1.965 106.793 108.800 -0.069 0.000 2.195 81 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.246 81 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.246 81 G C 0.661 175.530 174.900 -0.051 0.000 0.984 81 G CA 0.161 45.227 45.100 -0.056 0.000 0.633 81 G HN 1.466 nan 8.290 nan 0.000 0.525 82 G N -0.651 108.115 108.800 -0.057 0.000 2.814 82 G HA2 0.015 3.973 3.960 -0.003 0.000 0.677 82 G HA3 0.015 3.973 3.960 -0.003 0.000 0.677 82 G C 0.372 175.266 174.900 -0.009 0.000 1.429 82 G CA 0.710 45.790 45.100 -0.033 0.000 0.868 82 G HN 1.055 nan 8.290 nan 0.000 0.553 83 E N 0.005 120.214 120.200 0.015 0.000 2.130 83 E HA -0.279 4.069 4.350 -0.003 0.000 0.196 83 E C 2.667 179.273 176.600 0.010 0.000 0.998 83 E CA 1.875 58.287 56.400 0.020 0.000 0.806 83 E CB -0.071 29.653 29.700 0.040 0.000 0.738 83 E HN 0.626 nan 8.360 nan 0.000 0.459 84 Q N 0.217 120.022 119.800 0.009 0.000 2.364 84 Q HA -0.158 4.180 4.340 -0.003 0.000 0.209 84 Q C 0.407 176.402 176.000 -0.008 0.000 0.977 84 Q CA 1.280 57.083 55.803 0.001 0.000 0.885 84 Q CB 0.034 28.772 28.738 -0.001 0.000 0.941 84 Q HN 0.338 nan 8.270 nan 0.000 0.464 85 E N -0.560 119.632 120.200 -0.012 0.000 2.869 85 E HA 0.313 4.661 4.350 -0.003 0.000 0.207 85 E C 0.001 176.593 176.600 -0.012 0.000 0.986 85 E CA 0.088 56.478 56.400 -0.016 0.000 1.131 85 E CB 0.671 30.356 29.700 -0.025 0.000 1.098 85 E HN 0.539 nan 8.360 nan 0.000 0.459 86 G N 0.469 109.265 108.800 -0.007 0.000 2.199 86 G HA2 -0.293 3.664 3.960 -0.003 0.000 0.254 86 G HA3 -0.293 3.664 3.960 -0.003 0.000 0.254 86 G C 0.642 175.540 174.900 -0.003 0.000 0.982 86 G CA 0.010 45.108 45.100 -0.004 0.000 0.632 86 G HN 0.511 nan 8.290 nan 0.000 0.529 87 G N -0.527 108.267 108.800 -0.009 0.000 2.829 87 G HA2 0.640 4.598 3.960 -0.003 0.000 0.173 87 G HA3 0.640 4.598 3.960 -0.003 0.000 0.173 87 G C -0.006 174.890 174.900 -0.006 0.000 1.476 87 G CA 0.708 45.801 45.100 -0.012 0.000 1.072 87 G HN 1.040 nan 8.290 nan 0.000 0.577 88 S N -1.493 114.197 115.700 -0.016 0.000 2.548 88 S HA 0.640 5.108 4.470 -0.003 0.000 0.286 88 S C -0.959 173.641 174.600 0.001 0.000 1.098 88 S CA -0.439 57.766 58.200 0.008 0.000 0.930 88 S CB 2.107 65.325 63.200 0.030 0.000 1.070 88 S HN 0.489 nan 8.310 nan 0.000 0.480 89 T N 2.383 116.972 114.554 0.059 0.000 2.864 89 T HA 0.607 4.955 4.350 -0.003 0.000 0.310 89 T C -0.157 174.666 174.700 0.206 0.000 1.040 89 T CA -0.376 61.779 62.100 0.091 0.000 0.977 89 T CB 1.070 70.038 68.868 0.168 0.000 0.976 89 T HN 0.733 nan 8.240 nan 0.000 0.459 90 A N 3.429 126.322 122.820 0.122 0.000 2.363 90 A HA 0.679 4.997 4.320 -0.003 0.000 0.270 90 A C -1.115 176.627 177.584 0.263 0.000 1.121 90 A CA -0.291 51.877 52.037 0.219 0.000 0.800 90 A CB 0.171 19.276 19.000 0.176 0.000 1.052 90 A HN 0.752 nan 8.150 nan 0.000 0.493 91 Y N 0.872 121.222 120.300 0.083 0.000 2.341 91 Y HA 0.518 5.066 4.550 -0.003 0.000 0.338 91 Y C 0.718 176.686 175.900 0.114 0.000 0.965 91 Y CA -0.612 57.536 58.100 0.080 0.000 1.108 91 Y CB 1.725 40.224 38.460 0.065 0.000 1.180 91 Y HN 0.870 nan 8.280 nan 0.000 0.458 92 A N 6.134 129.076 122.820 0.203 0.000 2.477 92 A HA 0.459 4.777 4.320 -0.003 0.000 0.246 92 A C -2.198 175.503 177.584 0.195 0.000 1.078 92 A CA -0.972 51.178 52.037 0.188 0.000 0.770 92 A CB -0.492 18.575 19.000 0.112 0.000 1.011 92 A HN 0.503 nan 8.150 nan 0.000 0.494 93 P HA 0.521 nan 4.420 nan 0.000 0.294 93 P C -0.739 176.766 177.300 0.342 0.000 1.294 93 P CA -0.215 63.069 63.100 0.306 0.000 0.827 93 P CB 1.523 33.432 31.700 0.347 0.000 0.992 94 S N 1.682 117.645 115.700 0.438 0.000 2.643 94 S HA 0.608 5.076 4.470 -0.003 0.000 0.270 94 S C -1.606 173.270 174.600 0.460 0.000 1.166 94 S CA -0.758 57.666 58.200 0.373 0.000 0.815 94 S CB 1.570 64.953 63.200 0.304 0.000 1.139 94 S HN 0.559 nan 8.310 nan 0.000 0.472 95 Y N -0.056 120.320 120.300 0.126 0.000 2.570 95 Y HA 0.792 5.340 4.550 -0.004 0.000 0.345 95 Y C -0.344 175.330 175.900 -0.377 0.000 1.014 95 Y CA -0.099 57.955 58.100 -0.076 0.000 1.063 95 Y CB 1.838 40.228 38.460 -0.116 0.000 1.272 95 Y HN 1.266 nan 8.280 nan 0.000 0.477 96 G N 2.876 110.419 108.800 -2.095 0.000 2.733 96 G HA2 0.458 4.416 3.960 -0.003 0.000 0.297 96 G HA3 0.458 4.416 3.960 -0.003 0.000 0.297 96 G C -2.662 171.365 174.900 -1.455 0.000 1.422 96 G CA -0.734 43.290 45.100 -1.794 0.000 0.942 96 G HN 0.595 nan 8.290 nan 0.000 0.510 97 F N 1.840 121.333 119.950 -0.761 0.000 2.403 97 F HA 0.579 5.105 4.527 -0.002 0.000 0.355 97 F C -0.483 175.197 175.800 -0.201 0.000 1.119 97 F CA -0.917 56.860 58.000 -0.372 0.000 1.007 97 F CB 1.804 40.738 39.000 -0.110 0.000 1.194 97 F HN 0.210 nan 8.300 nan 0.000 0.443 98 E N 4.586 124.386 120.200 -0.667 0.000 2.114 98 E HA 0.210 4.558 4.350 -0.003 0.000 0.266 98 E C -0.331 175.792 176.600 -0.794 0.000 0.896 98 E CA -0.262 55.818 56.400 -0.533 0.000 0.750 98 E CB 1.556 31.033 29.700 -0.372 0.000 1.121 98 E HN 0.664 nan 8.360 nan 0.000 0.413 99 S N 1.764 117.082 115.700 -0.636 0.000 2.624 99 S HA 0.154 4.622 4.470 -0.003 0.000 0.263 99 S C 0.624 175.088 174.600 -0.226 0.000 1.287 99 S CA -0.749 57.175 58.200 -0.460 0.000 0.990 99 S CB 1.189 64.319 63.200 -0.116 0.000 0.950 99 S HN 0.330 nan 8.310 nan 0.000 0.561 100 S N 0.388 116.027 115.700 -0.102 0.000 2.546 100 S HA 0.418 4.886 4.470 -0.003 0.000 0.290 100 S C 1.398 175.982 174.600 -0.027 0.000 1.262 100 S CA 0.590 58.777 58.200 -0.023 0.000 1.083 100 S CB -1.103 62.110 63.200 0.022 0.000 0.859 100 S HN 2.174 nan 8.310 nan 0.000 0.495 101 G N 3.040 111.825 108.800 -0.025 0.000 2.213 101 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.226 101 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.226 101 G C 0.305 175.155 174.900 -0.084 0.000 0.992 101 G CA -0.084 44.992 45.100 -0.040 0.000 0.632 101 G HN 1.633 nan 8.290 nan 0.000 0.511 102 A N 0.414 123.151 122.820 -0.138 0.000 2.548 102 A HA 0.516 4.834 4.320 -0.003 0.000 0.247 102 A C 0.279 177.663 177.584 -0.333 0.000 1.067 102 A CA 0.791 52.682 52.037 -0.243 0.000 0.757 102 A CB 0.390 19.155 19.000 -0.392 0.000 0.996 102 A HN 1.531 nan 8.150 nan 0.000 0.504 103 L N 4.261 125.347 121.223 -0.228 0.000 2.257 103 L HA 0.378 4.716 4.340 -0.003 0.000 0.290 103 L C -0.299 176.499 176.870 -0.120 0.000 1.044 103 L CA 0.169 54.891 54.840 -0.198 0.000 0.810 103 L CB 0.309 42.312 42.059 -0.093 0.000 1.193 103 L HN 0.693 nan 8.230 nan 0.000 0.425 104 H N 4.477 123.368 119.070 -0.298 0.000 2.643 104 H HA 0.283 4.837 4.556 -0.004 0.000 0.259 104 H C 1.085 176.234 175.328 -0.298 0.000 1.298 104 H CA -0.168 55.673 56.048 -0.345 0.000 1.301 104 H CB 1.244 30.702 29.762 -0.507 0.000 1.422 104 H HN 0.916 nan 8.280 nan 0.000 0.521 105 G N 2.248 111.036 108.800 -0.020 0.000 2.446 105 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.217 105 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.217 105 G C 0.759 175.699 174.900 0.067 0.000 1.168 105 G CA 0.619 45.725 45.100 0.010 0.000 0.771 105 G HN 0.457 nan 8.290 nan 0.000 0.551 106 K N 0.554 120.991 120.400 0.063 0.000 3.098 106 K HA 0.196 4.514 4.320 -0.003 0.000 0.204 106 K C -0.865 175.799 176.600 0.107 0.000 1.210 106 K CA -0.278 56.083 56.287 0.123 0.000 0.899 106 K CB 0.254 32.801 32.500 0.078 0.000 1.176 106 K HN 0.052 nan 8.250 nan 0.000 0.585 107 T N 2.682 117.302 114.554 0.110 0.000 2.822 107 T HA -0.009 4.339 4.350 -0.003 0.000 0.288 107 T C -0.559 174.133 174.700 -0.013 0.000 0.991 107 T CA 0.643 62.712 62.100 -0.051 0.000 1.176 107 T CB -0.209 68.625 68.868 -0.057 0.000 0.951 107 T HN 0.264 nan 8.240 nan 0.000 0.526 108 F N 3.916 123.625 119.950 -0.401 0.000 2.508 108 F HA 0.601 5.126 4.527 -0.004 0.000 0.325 108 F C -1.308 174.108 175.800 -0.640 0.000 1.090 108 F CA -1.952 55.835 58.000 -0.354 0.000 0.945 108 F CB 1.148 40.045 39.000 -0.172 0.000 1.156 108 F HN 0.431 nan 8.300 nan 0.000 0.463 109 F N 6.930 126.373 119.950 -0.844 0.000 2.311 109 F HA 0.389 4.914 4.527 -0.003 0.000 0.371 109 F C -1.932 173.347 175.800 -0.868 0.000 1.083 109 F CA -1.990 55.629 58.000 -0.636 0.000 1.113 109 F CB 0.989 39.763 39.000 -0.377 0.000 1.349 109 F HN 0.342 nan 8.300 nan 0.000 0.470 110 P HA -0.101 nan 4.420 nan 0.000 0.222 110 P C 0.105 177.337 177.300 -0.114 0.000 1.147 110 P CA 1.013 64.000 63.100 -0.188 0.000 0.790 110 P CB 0.709 32.416 31.700 0.011 0.000 0.780 111 V N -1.363 118.487 119.914 -0.105 0.000 3.078 111 V HA 0.210 4.328 4.120 -0.003 0.000 0.311 111 V C -0.570 175.494 176.094 -0.051 0.000 1.138 111 V CA -1.301 60.960 62.300 -0.066 0.000 1.007 111 V CB 2.329 34.113 31.823 -0.065 0.000 1.045 111 V HN -0.200 nan 8.190 nan 0.000 0.432 112 E N 1.960 122.129 120.200 -0.052 0.000 2.493 112 E HA 0.246 4.594 4.350 -0.003 0.000 0.255 112 E C -0.522 176.049 176.600 -0.048 0.000 0.999 112 E CA 0.341 56.703 56.400 -0.064 0.000 0.934 112 E CB 0.433 30.096 29.700 -0.061 0.000 0.940 112 E HN 0.691 nan 8.360 nan 0.000 0.473 113 S N 3.493 119.153 115.700 -0.067 0.000 2.704 113 S HA 0.474 4.942 4.470 -0.003 0.000 0.296 113 S C -1.075 173.502 174.600 -0.038 0.000 1.138 113 S CA -0.892 57.301 58.200 -0.012 0.000 0.875 113 S CB 1.866 65.146 63.200 0.134 0.000 1.151 113 S HN 0.625 nan 8.310 nan 0.000 0.500 114 Q N 0.414 120.252 119.800 0.063 0.000 2.320 114 Q HA 0.618 4.956 4.340 -0.003 0.000 0.272 114 Q C -2.170 173.980 176.000 0.250 0.000 1.023 114 Q CA -0.757 55.095 55.803 0.082 0.000 0.855 114 Q CB 1.440 30.179 28.738 0.002 0.000 1.367 114 Q HN 0.734 nan 8.270 nan 0.000 0.406 115 F N 1.198 121.235 119.950 0.145 0.000 2.628 115 F HA 0.590 5.115 4.527 -0.003 0.000 0.309 115 F C -2.296 173.719 175.800 0.358 0.000 1.108 115 F CA -1.055 57.071 58.000 0.210 0.000 0.971 115 F CB 1.048 40.167 39.000 0.200 0.000 1.279 115 F HN 0.530 nan 8.300 nan 0.000 0.441 116 Y N 5.282 125.737 120.300 0.259 0.000 2.360 116 Y HA 0.776 5.323 4.550 -0.004 0.000 0.337 116 Y C -1.006 175.093 175.900 0.332 0.000 1.039 116 Y CA -1.162 57.056 58.100 0.197 0.000 1.109 116 Y CB 1.714 40.280 38.460 0.177 0.000 1.201 116 Y HN 1.023 nan 8.280 nan 0.000 0.458 117 M N 5.250 124.663 119.600 -0.311 0.000 2.413 117 M HA 0.404 4.882 4.480 -0.003 0.000 0.287 117 M C -1.601 174.248 176.300 -0.752 0.000 1.186 117 M CA -0.405 54.684 55.300 -0.352 0.000 0.927 117 M CB 2.202 34.717 32.600 -0.142 0.000 1.715 117 M HN 0.788 nan 8.290 nan 0.000 0.478 118 T N 0.495 114.640 114.554 -0.682 0.000 2.855 118 T HA 0.785 5.133 4.350 -0.003 0.000 0.281 118 T C -0.997 173.254 174.700 -0.749 0.000 1.007 118 T CA -0.487 61.290 62.100 -0.537 0.000 1.009 118 T CB 0.854 69.612 68.868 -0.184 0.000 0.983 118 T HN 0.391 nan 8.240 nan 0.000 0.455 119 F N 1.445 121.146 119.950 -0.415 0.000 2.551 119 F HA 0.653 5.179 4.527 -0.003 0.000 0.316 119 F C -0.579 175.096 175.800 -0.208 0.000 1.089 119 F CA -1.483 56.254 58.000 -0.438 0.000 0.915 119 F CB 1.899 40.310 39.000 -0.982 0.000 1.186 119 F HN 0.477 nan 8.300 nan 0.000 0.456 120 L N 3.033 124.350 121.223 0.157 0.000 2.298 120 L HA 0.876 5.214 4.340 -0.003 0.000 0.284 120 L C 0.037 177.064 176.870 0.261 0.000 1.013 120 L CA 0.158 55.120 54.840 0.205 0.000 0.824 120 L CB 0.585 42.733 42.059 0.148 0.000 1.221 120 L HN 0.874 nan 8.230 nan 0.000 0.418 121 G N 4.973 113.987 108.800 0.357 0.000 2.728 121 G HA2 -0.111 3.847 3.960 -0.003 0.000 0.294 121 G HA3 -0.111 3.847 3.960 -0.003 0.000 0.294 121 G C -3.098 172.051 174.900 0.415 0.000 1.342 121 G CA -0.444 44.851 45.100 0.324 0.000 0.866 121 G HN 0.646 nan 8.290 nan 0.000 0.534 122 P HA 0.604 nan 4.420 nan 0.000 0.280 122 P C -0.367 176.968 177.300 0.058 0.000 1.272 122 P CA -0.624 62.578 63.100 0.170 0.000 0.819 122 P CB 1.112 32.836 31.700 0.041 0.000 1.122 123 L N 2.009 123.212 121.223 -0.033 0.000 2.298 123 L HA 0.366 4.704 4.340 -0.003 0.000 0.284 123 L C 0.167 176.892 176.870 -0.241 0.000 1.013 123 L CA -0.633 54.039 54.840 -0.280 0.000 0.824 123 L CB 0.806 42.569 42.059 -0.495 0.000 1.221 123 L HN 0.227 nan 8.230 nan 0.000 0.418 124 N N 3.696 122.270 118.700 -0.211 0.000 2.437 124 N HA 0.313 5.051 4.740 -0.003 0.000 0.243 124 N C -0.692 174.753 175.510 -0.108 0.000 1.041 124 N CA -0.096 52.905 53.050 -0.081 0.000 0.940 124 N CB 0.703 39.171 38.487 -0.031 0.000 1.133 124 N HN 0.251 nan 8.380 nan 0.000 0.506 125 F N 2.547 122.558 119.950 0.102 0.000 2.427 125 F HA 0.367 4.892 4.527 -0.003 0.000 0.352 125 F C 1.271 177.156 175.800 0.142 0.000 1.100 125 F CA -0.740 57.378 58.000 0.195 0.000 1.191 125 F CB 0.546 39.748 39.000 0.338 0.000 1.128 125 F HN 0.285 nan 8.300 nan 0.000 0.533 126 I N -0.217 120.500 120.570 0.245 0.000 2.797 126 I HA 0.632 4.800 4.170 -0.003 0.000 0.307 126 I C -0.834 175.363 176.117 0.134 0.000 1.033 126 I CA -1.180 60.209 61.300 0.148 0.000 1.071 126 I CB 1.961 40.006 38.000 0.076 0.000 1.255 126 I HN 0.453 nan 8.210 nan 0.000 0.445 127 D N 1.756 122.210 120.400 0.090 0.000 2.506 127 D HA 0.152 4.790 4.640 -0.003 0.000 0.272 127 D C 0.279 176.608 176.300 0.049 0.000 1.214 127 D CA -0.361 53.679 54.000 0.065 0.000 1.067 127 D CB 0.423 41.250 40.800 0.045 0.000 1.117 127 D HN 0.507 nan 8.370 nan 0.000 0.578 128 D N -1.510 118.911 120.400 0.035 0.000 2.392 128 D HA -0.100 4.538 4.640 -0.003 0.000 0.228 128 D C 0.496 176.807 176.300 0.020 0.000 1.003 128 D CA 0.671 54.686 54.000 0.026 0.000 0.917 128 D CB -0.246 40.565 40.800 0.019 0.000 0.890 128 D HN 0.349 nan 8.370 nan 0.000 0.532 129 N N -0.715 117.997 118.700 0.021 0.000 2.204 129 N HA 0.126 4.864 4.740 -0.003 0.000 0.219 129 N C 1.038 176.558 175.510 0.017 0.000 1.151 129 N CA 0.536 53.595 53.050 0.016 0.000 0.867 129 N CB 0.558 39.053 38.487 0.014 0.000 1.043 129 N HN 0.049 nan 8.380 nan 0.000 0.516 130 G N 0.277 109.090 108.800 0.022 0.000 2.179 130 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.260 130 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.260 130 G C -0.214 174.702 174.900 0.027 0.000 0.977 130 G CA 0.150 45.263 45.100 0.021 0.000 0.641 130 G HN 0.230 nan 8.290 nan 0.000 0.533 131 K N 0.846 121.265 120.400 0.031 0.000 2.368 131 K HA 0.432 4.750 4.320 -0.003 0.000 0.282 131 K C 0.633 177.265 176.600 0.053 0.000 1.035 131 K CA -0.401 55.907 56.287 0.035 0.000 0.973 131 K CB 1.653 34.171 32.500 0.030 0.000 0.957 131 K HN 0.139 nan 8.250 nan 0.000 0.474 132 V N 5.718 125.663 119.914 0.052 0.000 2.403 132 V HA -0.055 4.063 4.120 -0.003 0.000 0.265 132 V C 1.558 177.704 176.094 0.086 0.000 1.034 132 V CA -0.079 62.266 62.300 0.074 0.000 1.036 132 V CB -0.535 31.320 31.823 0.053 0.000 1.032 132 V HN 0.602 nan 8.190 nan 0.000 0.478 133 I N 2.568 123.214 120.570 0.126 0.000 3.226 133 I HA 0.548 4.716 4.170 -0.003 0.000 0.277 133 I C 0.906 177.109 176.117 0.143 0.000 1.243 133 I CA 0.540 61.910 61.300 0.115 0.000 1.459 133 I CB -0.186 37.876 38.000 0.104 0.000 1.093 133 I HN 0.488 nan 8.210 nan 0.000 0.453 134 A N -0.156 122.786 122.820 0.204 0.000 2.512 134 A HA 0.684 5.002 4.320 -0.003 0.000 0.294 134 A C -0.678 177.002 177.584 0.161 0.000 1.054 134 A CA -0.398 51.748 52.037 0.181 0.000 0.756 134 A CB 0.867 20.030 19.000 0.272 0.000 1.293 134 A HN 0.013 nan 8.150 nan 0.000 0.395 135 S N 2.944 118.673 115.700 0.048 0.000 2.474 135 S HA 0.511 4.979 4.470 -0.003 0.000 0.320 135 S C -0.303 174.254 174.600 -0.072 0.000 1.067 135 S CA -0.497 57.707 58.200 0.007 0.000 1.127 135 S CB -0.471 62.720 63.200 -0.016 0.000 0.971 135 S HN 0.474 nan 8.310 nan 0.000 0.472 136 I N 5.404 125.933 120.570 -0.067 0.000 2.287 136 I HA 0.355 4.523 4.170 -0.003 0.000 0.290 136 I C 1.096 177.040 176.117 -0.288 0.000 1.069 136 I CA -0.116 61.052 61.300 -0.220 0.000 1.237 136 I CB 0.063 37.929 38.000 -0.223 0.000 1.418 136 I HN 0.646 nan 8.210 nan 0.000 0.481 137 G N 6.186 114.729 108.800 -0.428 0.000 2.795 137 G HA2 0.311 4.269 3.960 -0.003 0.000 0.267 137 G HA3 0.311 4.269 3.960 -0.003 0.000 0.267 137 G C 0.853 175.131 174.900 -1.036 0.000 1.362 137 G CA -0.506 44.295 45.100 -0.498 0.000 1.048 137 G HN 0.681 nan 8.290 nan 0.000 0.547 138 W N -0.419 120.374 121.300 -0.845 0.000 2.321 138 W HA -0.084 4.574 4.660 -0.004 0.000 0.306 138 W C 1.808 178.080 176.519 -0.412 0.000 1.217 138 W CA 1.682 58.602 57.345 -0.709 0.000 1.257 138 W CB -1.268 28.077 29.460 -0.191 0.000 1.145 138 W HN 0.457 nan 8.180 nan 0.000 0.509 139 A N 1.740 123.615 122.820 -1.576 0.000 1.877 139 A HA -0.216 4.102 4.320 -0.003 0.000 0.216 139 A C 1.870 179.073 177.584 -0.636 0.000 1.186 139 A CA 2.209 53.434 52.037 -1.354 0.000 0.620 139 A CB -0.855 17.248 19.000 -1.495 0.000 0.822 139 A HN 0.305 nan 8.150 nan 0.000 0.443 140 E N 0.097 119.943 120.200 -0.590 0.000 2.106 140 E HA 0.033 4.381 4.350 -0.003 0.000 0.192 140 E C 2.160 178.557 176.600 -0.337 0.000 0.984 140 E CA 1.226 57.382 56.400 -0.406 0.000 0.806 140 E CB -0.451 29.012 29.700 -0.395 0.000 0.750 140 E HN 0.576 nan 8.360 nan 0.000 0.458 141 A N 0.699 123.250 122.820 -0.448 0.000 1.898 141 A HA -0.247 4.071 4.320 -0.003 0.000 0.216 141 A C 2.182 179.834 177.584 0.114 0.000 1.181 141 A CA 1.665 53.568 52.037 -0.224 0.000 0.620 141 A CB -0.522 18.131 19.000 -0.579 0.000 0.819 141 A HN 0.286 nan 8.150 nan 0.000 0.442 142 Q N -0.478 119.329 119.800 0.012 0.000 2.119 142 Q HA -0.088 4.250 4.340 -0.003 0.000 0.201 142 Q C 1.999 178.086 176.000 0.146 0.000 0.972 142 Q CA 1.592 57.487 55.803 0.154 0.000 0.847 142 Q CB -0.527 28.302 28.738 0.151 0.000 0.903 142 Q HN 0.550 nan 8.270 nan 0.000 0.433 143 G N 0.347 109.154 108.800 0.012 0.000 2.418 143 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.217 143 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.217 143 G C 1.449 176.371 174.900 0.037 0.000 1.158 143 G CA 0.850 45.946 45.100 -0.008 0.000 0.771 143 G HN 0.497 nan 8.290 nan 0.000 0.545 144 A N 0.149 123.017 122.820 0.079 0.000 1.930 144 A HA -0.007 4.311 4.320 -0.003 0.000 0.217 144 A C 2.151 179.908 177.584 0.289 0.000 1.175 144 A CA 1.427 53.545 52.037 0.134 0.000 0.627 144 A CB -0.718 18.332 19.000 0.084 0.000 0.815 144 A HN 0.644 nan 8.150 nan 0.000 0.443 145 W N 0.749 122.159 121.300 0.183 0.000 2.378 145 W HA -0.157 4.502 4.660 -0.003 0.000 0.313 145 W C 1.471 177.961 176.519 -0.048 0.000 1.197 145 W CA 1.606 58.965 57.345 0.023 0.000 1.304 145 W CB -0.340 29.016 29.460 -0.173 0.000 1.148 145 W HN 0.277 nan 8.180 nan 0.000 0.494 146 L N 1.108 122.228 121.223 -0.172 0.000 2.141 146 L HA -0.136 4.202 4.340 -0.003 0.000 0.209 146 L C 2.863 179.596 176.870 -0.228 0.000 1.094 146 L CA 1.172 55.830 54.840 -0.303 0.000 0.763 146 L CB -1.211 40.795 42.059 -0.087 0.000 0.908 146 L HN -0.010 nan 8.230 nan 0.000 0.437 147 A N -0.287 122.460 122.820 -0.120 0.000 1.897 147 A HA -0.141 4.177 4.320 -0.003 0.000 0.215 147 A C 2.365 179.883 177.584 -0.110 0.000 1.181 147 A CA 2.106 54.089 52.037 -0.091 0.000 0.620 147 A CB -0.693 18.281 19.000 -0.044 0.000 0.821 147 A HN 0.335 nan 8.150 nan 0.000 0.443 148 T N -0.472 114.016 114.554 -0.110 0.000 2.851 148 T HA 0.039 4.387 4.350 -0.003 0.000 0.262 148 T C 1.229 175.797 174.700 -0.219 0.000 1.043 148 T CA 1.367 63.408 62.100 -0.099 0.000 1.140 148 T CB -0.076 68.802 68.868 0.018 0.000 0.872 148 T HN 0.395 nan 8.240 nan 0.000 0.446 149 K N 0.000 120.135 120.400 -0.441 0.000 2.780 149 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 149 K CA 0.000 55.933 56.287 -0.590 0.000 0.838 149 K CB 0.000 31.726 32.500 -1.290 0.000 1.064 149 K HN 0.000 nan 8.250 nan 0.000 0.543