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 1pko_1_A DATA FIRST_RESID 1 DATA SEQUENCE GQFRVIGPGH PIRALVGDEA ELPcRISPGK NATGXEVGWY RSXXSRVVHL DATA SEQUENCE YRNGKDQDAE QAPEYRGRTE LLKESIGEGK VALRIQNVRF SDEGGYTcFF DATA SEQUENCE RDHSYQEEAA VELKVEDPFY WINPGR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.735 174.900 -0.275 0.000 0.946 1 G CA 0.000 45.024 45.100 -0.127 0.000 0.502 2 Q N -0.534 118.845 119.800 -0.702 0.000 2.046 2 Q HA 0.214 4.555 4.340 0.000 0.000 0.200 2 Q C 0.719 176.632 176.000 -0.144 0.000 0.975 2 Q CA 1.407 56.891 55.803 -0.532 0.000 0.836 2 Q CB 0.066 28.291 28.738 -0.855 0.000 0.896 2 Q HN 0.756 nan 8.270 nan 0.000 0.428 3 F N -1.749 118.192 119.950 -0.015 0.000 2.741 3 F HA 0.500 5.026 4.527 -0.001 0.000 0.311 3 F C -1.428 174.467 175.800 0.159 0.000 1.149 3 F CA -1.683 56.359 58.000 0.070 0.000 0.930 3 F CB 0.845 39.863 39.000 0.030 0.000 1.312 3 F HN -0.204 nan 8.300 nan 0.000 0.450 4 R N 0.914 121.648 120.500 0.390 0.000 2.873 4 R HA 0.939 5.279 4.340 0.000 0.000 0.264 4 R C -1.966 174.474 176.300 0.233 0.000 1.026 4 R CA -1.156 55.101 56.100 0.261 0.000 1.002 4 R CB 2.014 32.385 30.300 0.120 0.000 1.174 4 R HN 0.551 nan 8.270 nan 0.000 0.488 5 V N 2.567 122.567 119.914 0.145 0.000 2.495 5 V HA 0.489 4.609 4.120 0.000 0.000 0.298 5 V C -0.230 175.869 176.094 0.008 0.000 1.031 5 V CA -0.695 61.621 62.300 0.027 0.000 0.871 5 V CB 1.594 33.489 31.823 0.120 0.000 0.988 5 V HN 0.607 nan 8.190 nan 0.000 0.432 6 I N 3.204 123.755 120.570 -0.031 0.000 2.545 6 I HA 0.649 4.819 4.170 0.000 0.000 0.292 6 I C 0.736 176.846 176.117 -0.013 0.000 1.040 6 I CA -0.411 60.879 61.300 -0.017 0.000 1.068 6 I CB 2.175 40.162 38.000 -0.022 0.000 1.251 6 I HN 0.712 nan 8.210 nan 0.000 0.424 7 G N 4.482 113.276 108.800 -0.010 0.000 2.606 7 G HA2 0.421 4.381 3.960 0.000 0.000 0.262 7 G HA3 0.421 4.381 3.960 0.000 0.000 0.262 7 G C -1.657 173.216 174.900 -0.045 0.000 1.394 7 G CA -0.632 44.467 45.100 -0.002 0.000 1.044 7 G HN 0.457 nan 8.290 nan 0.000 0.553 8 P HA 0.063 nan 4.420 nan 0.000 0.225 8 P C 1.235 178.339 177.300 -0.327 0.000 1.156 8 P CA 1.548 64.498 63.100 -0.250 0.000 0.787 8 P CB 0.415 31.885 31.700 -0.383 0.000 0.802 9 G N 0.232 108.912 108.800 -0.199 0.000 2.225 9 G HA2 -0.205 3.755 3.960 0.000 0.000 0.254 9 G HA3 -0.205 3.755 3.960 0.000 0.000 0.254 9 G C 0.042 174.921 174.900 -0.034 0.000 0.988 9 G CA 0.486 45.532 45.100 -0.089 0.000 0.625 9 G HN 0.753 nan 8.290 nan 0.000 0.527 10 H N -1.590 117.502 119.070 0.036 0.000 2.980 10 H HA 0.748 5.304 4.556 0.000 0.000 0.367 10 H C -3.186 172.166 175.328 0.040 0.000 1.206 10 H CA -2.249 53.819 56.048 0.034 0.000 1.126 10 H CB 0.275 30.053 29.762 0.025 0.000 1.838 10 H HN 0.117 nan 8.280 nan 0.000 0.552 11 P HA 0.079 nan 4.420 nan 0.000 0.269 11 P C -0.244 177.192 177.300 0.226 0.000 1.209 11 P CA -0.239 62.968 63.100 0.178 0.000 0.776 11 P CB 0.560 32.341 31.700 0.135 0.000 0.876 12 I N 3.334 123.977 120.570 0.121 0.000 2.396 12 I HA 0.264 4.434 4.170 0.000 0.000 0.292 12 I C 0.954 177.110 176.117 0.065 0.000 0.999 12 I CA -0.218 61.134 61.300 0.087 0.000 1.310 12 I CB 0.618 38.621 38.000 0.006 0.000 1.404 12 I HN 0.297 nan 8.210 nan 0.000 0.496 13 R N 4.011 124.542 120.500 0.052 0.000 2.514 13 R HA 0.835 5.176 4.340 0.000 0.000 0.301 13 R C -0.764 175.547 176.300 0.018 0.000 0.962 13 R CA -0.625 55.499 56.100 0.041 0.000 0.882 13 R CB 2.222 32.544 30.300 0.037 0.000 1.143 13 R HN 0.790 nan 8.270 nan 0.000 0.452 14 A N 3.096 125.925 122.820 0.015 0.000 2.539 14 A HA 0.584 4.904 4.320 0.000 0.000 0.296 14 A C -1.171 176.407 177.584 -0.011 0.000 1.073 14 A CA -0.778 51.256 52.037 -0.006 0.000 0.700 14 A CB 1.279 20.266 19.000 -0.021 0.000 1.296 14 A HN 0.558 nan 8.150 nan 0.000 0.405 15 L N 1.138 122.347 121.223 -0.024 0.000 2.379 15 L HA 0.431 4.771 4.340 0.000 0.000 0.269 15 L C 0.017 176.842 176.870 -0.074 0.000 1.084 15 L CA -1.112 53.703 54.840 -0.040 0.000 0.802 15 L CB 1.529 43.572 42.059 -0.026 0.000 1.175 15 L HN 0.473 nan 8.230 nan 0.000 0.448 16 V N 2.279 122.111 119.914 -0.136 0.000 2.617 16 V HA 0.126 4.247 4.120 0.000 0.000 0.304 16 V C 1.182 177.230 176.094 -0.076 0.000 1.040 16 V CA 1.736 63.932 62.300 -0.173 0.000 1.149 16 V CB 0.314 31.967 31.823 -0.284 0.000 0.914 16 V HN 1.137 nan 8.190 nan 0.000 0.487 17 G N 3.690 112.451 108.800 -0.066 0.000 2.258 17 G HA2 -0.191 3.769 3.960 0.000 0.000 0.233 17 G HA3 -0.191 3.769 3.960 0.000 0.000 0.233 17 G C 0.096 174.979 174.900 -0.027 0.000 1.006 17 G CA 0.110 45.189 45.100 -0.036 0.000 0.620 17 G HN 0.644 nan 8.290 nan 0.000 0.511 18 D N 1.215 121.596 120.400 -0.031 0.000 2.384 18 D HA 0.489 5.129 4.640 0.000 0.000 0.244 18 D C 0.768 177.045 176.300 -0.038 0.000 1.251 18 D CA 0.105 54.088 54.000 -0.029 0.000 0.961 18 D CB 0.430 41.212 40.800 -0.030 0.000 1.116 18 D HN 0.549 nan 8.370 nan 0.000 0.484 19 E N -0.658 119.516 120.200 -0.043 0.000 2.214 19 E HA 0.629 4.979 4.350 0.000 0.000 0.274 19 E C -0.928 175.628 176.600 -0.073 0.000 0.977 19 E CA -0.922 55.443 56.400 -0.060 0.000 0.827 19 E CB 1.746 31.409 29.700 -0.062 0.000 1.130 19 E HN 0.358 nan 8.360 nan 0.000 0.394 20 A N 2.551 125.308 122.820 -0.104 0.000 2.374 20 A HA 0.404 4.724 4.320 0.000 0.000 0.305 20 A C -0.919 176.552 177.584 -0.189 0.000 1.053 20 A CA -0.704 51.257 52.037 -0.126 0.000 0.726 20 A CB 1.044 19.968 19.000 -0.127 0.000 1.229 20 A HN 0.619 nan 8.150 nan 0.000 0.431 21 E N 1.898 121.995 120.200 -0.172 0.000 2.145 21 E HA 0.498 4.848 4.350 0.000 0.000 0.270 21 E C -1.278 175.192 176.600 -0.217 0.000 0.906 21 E CA -0.331 55.942 56.400 -0.212 0.000 0.761 21 E CB 1.832 31.445 29.700 -0.146 0.000 1.116 21 E HN 0.562 nan 8.360 nan 0.000 0.408 22 L N 5.746 126.764 121.223 -0.341 0.000 2.298 22 L HA 0.482 4.822 4.340 0.000 0.000 0.284 22 L C -2.260 174.557 176.870 -0.088 0.000 1.013 22 L CA -2.021 52.653 54.840 -0.278 0.000 0.824 22 L CB 1.266 42.985 42.059 -0.567 0.000 1.221 22 L HN 0.291 nan 8.230 nan 0.000 0.418 23 P HA 0.450 nan 4.420 nan 0.000 0.290 23 P C -1.150 176.305 177.300 0.259 0.000 1.283 23 P CA -0.537 62.658 63.100 0.157 0.000 0.869 23 P CB 2.414 34.145 31.700 0.052 0.000 1.100 24 c N 1.578 120.327 118.600 0.250 0.000 3.082 24 c HA 0.674 5.244 4.570 0.000 0.000 0.324 24 c C -0.357 173.842 174.090 0.181 0.000 1.210 24 c CA -0.439 55.993 56.329 0.172 0.000 1.366 24 c CB 2.369 44.935 42.510 0.094 0.000 1.756 24 c HN 0.767 nan 8.230 nan 0.000 0.485 25 R N 1.848 122.359 120.500 0.018 0.000 2.774 25 R HA 0.857 5.197 4.340 0.000 0.000 0.272 25 R C -1.136 174.890 176.300 -0.457 0.000 1.000 25 R CA -0.676 55.318 56.100 -0.176 0.000 0.906 25 R CB 1.170 31.407 30.300 -0.105 0.000 1.227 25 R HN 0.809 nan 8.270 nan 0.000 0.468 26 I N -0.801 119.326 120.570 -0.738 0.000 2.499 26 I HA 0.570 4.740 4.170 0.000 0.000 0.296 26 I C -0.352 175.576 176.117 -0.315 0.000 0.992 26 I CA -0.560 60.322 61.300 -0.697 0.000 1.297 26 I CB 1.925 39.241 38.000 -1.140 0.000 1.410 26 I HN 0.591 nan 8.210 nan 0.000 0.507 27 S N 5.256 120.872 115.700 -0.139 0.000 2.614 27 S HA 0.617 5.087 4.470 0.000 0.000 0.288 27 S C -2.702 171.925 174.600 0.044 0.000 1.137 27 S CA -1.320 56.853 58.200 -0.045 0.000 0.992 27 S CB 1.659 64.845 63.200 -0.023 0.000 1.026 27 S HN 0.490 nan 8.310 nan 0.000 0.486 28 P HA 0.241 nan 4.420 nan 0.000 0.272 28 P C 0.032 177.297 177.300 -0.057 0.000 1.223 28 P CA -0.086 63.007 63.100 -0.011 0.000 0.784 28 P CB 0.332 32.034 31.700 0.004 0.000 0.923 29 G N 1.906 110.665 108.800 -0.069 0.000 2.398 29 G HA2 0.427 4.387 3.960 0.000 0.000 0.246 29 G HA3 0.427 4.387 3.960 0.000 0.000 0.246 29 G C -0.481 174.373 174.900 -0.077 0.000 1.289 29 G CA -0.170 44.872 45.100 -0.097 0.000 0.869 29 G HN 0.627 nan 8.290 nan 0.000 0.543 30 K N 0.302 120.641 120.400 -0.102 0.000 2.615 30 K HA 0.297 4.617 4.320 0.000 0.000 0.291 30 K C -0.928 175.636 176.600 -0.060 0.000 1.017 30 K CA -1.182 55.069 56.287 -0.060 0.000 0.882 30 K CB 0.701 33.179 32.500 -0.037 0.000 1.522 30 K HN 0.275 nan 8.250 nan 0.000 0.412 31 N N 0.250 118.940 118.700 -0.017 0.000 2.434 31 N HA 0.083 4.823 4.740 0.000 0.000 0.268 31 N C -0.212 175.313 175.510 0.025 0.000 1.256 31 N CA 0.447 53.502 53.050 0.008 0.000 0.914 31 N CB 1.076 39.580 38.487 0.028 0.000 1.088 31 N HN 0.683 nan 8.380 nan 0.000 0.478 32 A N 2.787 125.636 122.820 0.048 0.000 2.430 32 A HA 0.108 4.428 4.320 0.000 0.000 0.243 32 A C 1.592 179.273 177.584 0.161 0.000 1.254 32 A CA -0.129 51.981 52.037 0.122 0.000 0.914 32 A CB -0.161 18.981 19.000 0.237 0.000 0.998 32 A HN 0.661 nan 8.150 nan 0.000 0.515 33 T N 0.456 115.086 114.554 0.128 0.000 2.803 33 T HA -0.007 4.344 4.350 0.000 0.000 0.269 33 T C 1.250 176.095 174.700 0.241 0.000 1.052 33 T CA 1.383 63.591 62.100 0.180 0.000 1.136 33 T CB -0.153 68.787 68.868 0.120 0.000 0.864 33 T HN 0.557 nan 8.240 nan 0.000 0.467 37 V N 2.818 122.616 119.914 -0.193 0.000 2.577 37 V HA 0.883 5.003 4.120 0.000 0.000 0.303 37 V C 0.302 175.975 176.094 -0.700 0.000 1.042 37 V CA 0.011 61.913 62.300 -0.664 0.000 0.872 37 V CB 1.568 33.010 31.823 -0.634 0.000 0.998 37 V HN 0.704 nan 8.190 nan 0.000 0.423 38 G N 2.557 110.506 108.800 -1.420 0.000 2.694 38 G HA2 0.723 4.683 3.960 0.000 0.000 0.290 38 G HA3 0.723 4.683 3.960 0.000 0.000 0.290 38 G C -2.458 172.088 174.900 -0.589 0.000 1.386 38 G CA -0.630 43.982 45.100 -0.813 0.000 0.872 38 G HN 0.509 nan 8.290 nan 0.000 0.475 39 W N 0.276 121.563 121.300 -0.022 0.000 2.839 39 W HA 0.648 5.306 4.660 -0.003 0.000 0.334 39 W C -0.881 175.765 176.519 0.213 0.000 1.064 39 W CA -0.611 56.759 57.345 0.042 0.000 1.236 39 W CB 1.929 31.381 29.460 -0.013 0.000 1.405 39 W HN 0.714 nan 8.180 nan 0.000 0.478 40 Y N -0.153 120.355 120.300 0.348 0.000 2.615 40 Y HA 0.743 5.295 4.550 0.003 0.000 0.341 40 Y C -0.292 175.685 175.900 0.129 0.000 1.089 40 Y CA -2.016 56.205 58.100 0.202 0.000 1.049 40 Y CB 0.894 39.454 38.460 0.167 0.000 1.296 40 Y HN 0.109 nan 8.280 nan 0.000 0.470 41 R N 1.546 122.182 120.500 0.227 0.000 2.390 41 R HA 0.521 4.861 4.340 0.000 0.000 0.291 41 R C -0.619 175.726 176.300 0.074 0.000 1.070 41 R CA -0.357 55.737 56.100 -0.011 0.000 1.014 41 R CB 1.266 31.563 30.300 -0.005 0.000 1.007 41 R HN 0.949 nan 8.270 nan 0.000 0.466 46 R N 1.425 121.993 120.500 0.112 0.000 2.486 46 R HA 0.215 4.555 4.340 0.000 0.000 0.303 46 R C -0.414 176.017 176.300 0.220 0.000 0.958 46 R CA -0.162 56.041 56.100 0.172 0.000 1.077 46 R CB -0.495 29.950 30.300 0.242 0.000 0.921 46 R HN 0.508 nan 8.270 nan 0.000 0.406 47 V N 5.248 125.275 119.914 0.188 0.000 2.405 47 V HA -0.020 4.100 4.120 0.000 0.000 0.264 47 V C 1.640 177.806 176.094 0.119 0.000 1.048 47 V CA -0.029 62.390 62.300 0.197 0.000 0.966 47 V CB 1.166 33.082 31.823 0.154 0.000 1.015 47 V HN 0.562 nan 8.190 nan 0.000 0.477 48 V N 4.072 123.986 119.914 -0.001 0.000 2.446 48 V HA 0.044 4.164 4.120 0.000 0.000 0.244 48 V C 0.608 176.686 176.094 -0.028 0.000 1.039 48 V CA 1.242 63.296 62.300 -0.409 0.000 1.045 48 V CB -0.438 31.141 31.823 -0.407 0.000 0.681 48 V HN 1.002 nan 8.190 nan 0.000 0.459 49 H N -1.637 117.464 119.070 0.052 0.000 3.112 49 H HA 0.605 5.163 4.556 0.003 0.000 0.347 49 H C -1.757 173.653 175.328 0.137 0.000 1.188 49 H CA -0.714 55.380 56.048 0.076 0.000 1.240 49 H CB 1.760 31.529 29.762 0.011 0.000 1.920 49 H HN 0.072 nan 8.280 nan 0.000 0.535 50 L N 4.936 126.110 121.223 -0.081 0.000 2.431 50 L HA 0.480 4.821 4.340 0.000 0.000 0.266 50 L C -2.155 174.767 176.870 0.087 0.000 0.978 50 L CA -0.688 54.191 54.840 0.066 0.000 0.822 50 L CB 1.453 43.546 42.059 0.057 0.000 1.310 50 L HN 0.677 nan 8.230 nan 0.000 0.409 51 Y N 5.155 125.455 120.300 -0.000 0.000 2.391 51 Y HA 0.826 5.375 4.550 -0.000 0.000 0.341 51 Y C -0.900 174.981 175.900 -0.032 0.000 0.965 51 Y CA -0.525 57.575 58.100 0.001 0.000 1.067 51 Y CB 1.205 39.676 38.460 0.019 0.000 1.199 51 Y HN 0.820 nan 8.280 nan 0.000 0.450 52 R N 4.223 124.377 120.500 -0.576 0.000 2.663 52 R HA 0.282 4.622 4.340 0.000 0.000 0.267 52 R C -1.008 174.997 176.300 -0.492 0.000 1.038 52 R CA -0.440 55.384 56.100 -0.461 0.000 0.886 52 R CB 1.142 31.339 30.300 -0.172 0.000 1.249 52 R HN 1.022 nan 8.270 nan 0.000 0.463 53 N N 1.492 119.978 118.700 -0.357 0.000 2.727 53 N HA -0.245 4.495 4.740 0.000 0.000 0.249 53 N C 0.382 175.735 175.510 -0.262 0.000 1.048 53 N CA 0.793 53.703 53.050 -0.234 0.000 0.714 53 N CB -0.694 37.706 38.487 -0.146 0.000 0.959 53 N HN 1.009 nan 8.380 nan 0.000 0.544 54 G N -0.719 107.829 108.800 -0.421 0.000 2.162 54 G HA2 -0.364 3.596 3.960 0.000 0.000 0.260 54 G HA3 -0.364 3.596 3.960 0.000 0.000 0.260 54 G C -0.034 174.820 174.900 -0.076 0.000 0.976 54 G CA 1.156 46.145 45.100 -0.185 0.000 0.655 54 G HN 0.795 nan 8.290 nan 0.000 0.533 55 K N -0.694 119.522 120.400 -0.307 0.000 2.575 55 K HA 0.616 4.936 4.320 0.000 0.000 0.279 55 K C -1.263 175.367 176.600 0.050 0.000 0.969 55 K CA -1.091 55.214 56.287 0.029 0.000 0.868 55 K CB 0.805 33.312 32.500 0.013 0.000 1.457 55 K HN -0.112 nan 8.250 nan 0.000 0.426 56 D N 1.989 122.518 120.400 0.215 0.000 2.455 56 D HA 0.034 4.674 4.640 0.000 0.000 0.241 56 D C -0.320 175.976 176.300 -0.005 0.000 1.138 56 D CA 0.243 54.336 54.000 0.154 0.000 0.877 56 D CB 0.614 41.514 40.800 0.167 0.000 1.187 56 D HN 0.307 nan 8.370 nan 0.000 0.451 57 Q N 2.232 121.990 119.800 -0.071 0.000 2.569 57 Q HA 0.101 4.441 4.340 0.000 0.000 0.226 57 Q C 0.118 176.065 176.000 -0.089 0.000 1.136 57 Q CA -0.355 55.406 55.803 -0.069 0.000 0.947 57 Q CB 0.983 29.687 28.738 -0.056 0.000 1.218 57 Q HN 0.309 nan 8.270 nan 0.000 0.547 58 D N 1.490 121.851 120.400 -0.065 0.000 2.144 58 D HA -0.144 4.497 4.640 0.000 0.000 0.199 58 D C 1.364 177.649 176.300 -0.025 0.000 0.984 58 D CA 1.248 55.217 54.000 -0.051 0.000 0.834 58 D CB 0.301 41.090 40.800 -0.019 0.000 0.955 58 D HN 0.533 nan 8.370 nan 0.000 0.465 59 A N 0.398 123.208 122.820 -0.017 0.000 2.168 59 A HA -0.107 4.213 4.320 0.000 0.000 0.215 59 A C 1.712 179.298 177.584 0.002 0.000 1.152 59 A CA 0.874 52.909 52.037 -0.004 0.000 0.716 59 A CB -0.213 18.784 19.000 -0.005 0.000 0.794 59 A HN 0.143 nan 8.150 nan 0.000 0.465 60 E N -0.370 119.828 120.200 -0.003 0.000 2.481 60 E HA 0.034 4.384 4.350 0.000 0.000 0.198 60 E C 0.460 177.081 176.600 0.035 0.000 1.027 60 E CA -0.179 56.230 56.400 0.014 0.000 0.900 60 E CB 0.236 29.944 29.700 0.012 0.000 0.993 60 E HN 0.896 nan 8.360 nan 0.000 0.482 61 Q N 0.045 119.865 119.800 0.034 0.000 2.205 61 Q HA 0.650 4.990 4.340 0.000 0.000 0.249 61 Q C -0.118 175.965 176.000 0.139 0.000 0.948 61 Q CA -0.841 55.015 55.803 0.088 0.000 0.895 61 Q CB 1.324 30.102 28.738 0.068 0.000 1.249 61 Q HN -0.054 nan 8.270 nan 0.000 0.458 62 A N 1.766 124.732 122.820 0.243 0.000 2.387 62 A HA 0.224 4.544 4.320 0.000 0.000 0.251 62 A C -1.755 175.923 177.584 0.156 0.000 1.113 62 A CA -1.036 51.138 52.037 0.228 0.000 0.794 62 A CB -0.497 18.713 19.000 0.349 0.000 1.069 62 A HN 0.803 nan 8.150 nan 0.000 0.506 63 P HA -0.050 nan 4.420 nan 0.000 0.219 63 P C 1.038 178.281 177.300 -0.095 0.000 1.154 63 P CA 1.129 64.224 63.100 -0.009 0.000 0.826 63 P CB 0.064 31.754 31.700 -0.018 0.000 0.795 64 E N -0.982 119.068 120.200 -0.251 0.000 2.515 64 E HA -0.165 4.185 4.350 0.000 0.000 0.201 64 E C 0.457 176.709 176.600 -0.580 0.000 1.071 64 E CA 1.274 57.419 56.400 -0.425 0.000 0.880 64 E CB -0.795 28.582 29.700 -0.539 0.000 0.828 64 E HN 0.372 nan 8.360 nan 0.000 0.540 65 Y N 0.598 120.930 120.300 0.053 0.000 2.430 65 Y HA 0.316 4.864 4.550 -0.003 0.000 0.254 65 Y C 0.843 176.772 175.900 0.049 0.000 1.088 65 Y CA -0.740 57.397 58.100 0.062 0.000 1.267 65 Y CB 0.218 38.732 38.460 0.090 0.000 1.204 65 Y HN -0.177 nan 8.280 nan 0.000 0.515 66 R N 0.849 121.432 120.500 0.138 0.000 2.538 66 R HA 0.200 4.540 4.340 0.000 0.000 0.282 66 R C 1.304 177.647 176.300 0.071 0.000 1.009 66 R CA 1.165 57.321 56.100 0.093 0.000 1.063 66 R CB -0.243 30.088 30.300 0.052 0.000 0.945 66 R HN 0.555 nan 8.270 nan 0.000 0.414 67 G N 2.725 111.567 108.800 0.070 0.000 2.166 67 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 67 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 67 G C 0.724 175.658 174.900 0.056 0.000 0.986 67 G CA 0.617 45.749 45.100 0.053 0.000 0.683 67 G HN 0.684 nan 8.290 nan 0.000 0.527 68 R N -0.243 120.310 120.500 0.088 0.000 2.437 68 R HA 0.233 4.573 4.340 0.000 0.000 0.257 68 R C 0.886 177.234 176.300 0.080 0.000 0.927 68 R CA 0.914 57.064 56.100 0.084 0.000 1.078 68 R CB 0.695 31.066 30.300 0.119 0.000 1.161 68 R HN 0.580 nan 8.270 nan 0.000 0.529 69 T N -1.626 112.989 114.554 0.102 0.000 2.906 69 T HA 0.556 4.906 4.350 0.000 0.000 0.295 69 T C -0.702 174.021 174.700 0.039 0.000 1.075 69 T CA -0.839 61.297 62.100 0.060 0.000 1.005 69 T CB 2.903 71.867 68.868 0.160 0.000 1.136 69 T HN -0.067 nan 8.240 nan 0.000 0.498 70 E N 0.262 120.368 120.200 -0.156 0.000 2.383 70 E HA 0.563 4.913 4.350 0.000 0.000 0.275 70 E C -1.813 174.474 176.600 -0.521 0.000 0.918 70 E CA -0.996 55.272 56.400 -0.221 0.000 0.764 70 E CB 2.720 32.338 29.700 -0.137 0.000 1.252 70 E HN 0.511 nan 8.360 nan 0.000 0.449 71 L N 2.946 123.839 121.223 -0.551 0.000 2.319 71 L HA 0.369 4.709 4.340 0.000 0.000 0.281 71 L C -1.399 175.309 176.870 -0.271 0.000 1.005 71 L CA -0.360 54.180 54.840 -0.501 0.000 0.828 71 L CB 0.895 42.652 42.059 -0.502 0.000 1.227 71 L HN 0.466 nan 8.230 nan 0.000 0.415 72 L N 6.068 127.157 121.223 -0.223 0.000 2.407 72 L HA 0.284 4.624 4.340 0.000 0.000 0.282 72 L C 0.762 177.546 176.870 -0.144 0.000 1.110 72 L CA 0.006 54.754 54.840 -0.153 0.000 0.863 72 L CB 0.083 42.065 42.059 -0.128 0.000 1.207 72 L HN 0.675 nan 8.230 nan 0.000 0.454 73 K N 2.024 122.337 120.400 -0.145 0.000 2.373 73 K HA 0.003 4.323 4.320 0.000 0.000 0.202 73 K C 1.364 177.906 176.600 -0.096 0.000 1.025 73 K CA -0.096 56.095 56.287 -0.160 0.000 1.115 73 K CB 0.516 32.871 32.500 -0.243 0.000 0.858 73 K HN 0.555 nan 8.250 nan 0.000 0.525 74 E N 1.042 121.200 120.200 -0.069 0.000 2.171 74 E HA -0.156 4.194 4.350 0.000 0.000 0.197 74 E C 0.673 177.252 176.600 -0.035 0.000 0.997 74 E CA 1.264 57.638 56.400 -0.044 0.000 0.810 74 E CB 0.146 29.824 29.700 -0.037 0.000 0.738 74 E HN -0.008 nan 8.360 nan 0.000 0.467 75 S N -0.226 115.452 115.700 -0.038 0.000 2.575 75 S HA 0.206 4.676 4.470 0.000 0.000 0.237 75 S C 1.126 175.713 174.600 -0.021 0.000 0.975 75 S CA -0.429 57.756 58.200 -0.025 0.000 0.960 75 S CB 0.136 63.324 63.200 -0.020 0.000 0.822 75 S HN 0.326 nan 8.310 nan 0.000 0.472 76 I N 1.765 122.313 120.570 -0.036 0.000 2.567 76 I HA -0.108 4.062 4.170 0.000 0.000 0.257 76 I C 2.082 178.201 176.117 0.003 0.000 1.184 76 I CA 0.880 62.166 61.300 -0.024 0.000 1.451 76 I CB -0.135 37.804 38.000 -0.101 0.000 1.089 76 I HN 0.435 nan 8.210 nan 0.000 0.441 77 G N -0.191 108.608 108.800 -0.002 0.000 2.598 77 G HA2 -0.162 3.798 3.960 0.000 0.000 0.215 77 G HA3 -0.162 3.798 3.960 0.000 0.000 0.215 77 G C 1.245 176.142 174.900 -0.006 0.000 1.131 77 G CA 0.293 45.396 45.100 0.005 0.000 0.785 77 G HN 0.495 nan 8.290 nan 0.000 0.539 78 E N -0.817 119.374 120.200 -0.015 0.000 2.498 78 E HA 0.319 4.669 4.350 0.000 0.000 0.203 78 E C 1.466 178.033 176.600 -0.054 0.000 1.013 78 E CA 0.146 56.529 56.400 -0.029 0.000 0.927 78 E CB 0.501 30.186 29.700 -0.025 0.000 1.012 78 E HN 0.291 nan 8.360 nan 0.000 0.482 79 G N 2.107 110.878 108.800 -0.048 0.000 2.132 79 G HA2 -0.284 3.676 3.960 0.000 0.000 0.234 79 G HA3 -0.284 3.676 3.960 0.000 0.000 0.234 79 G C -0.104 174.757 174.900 -0.065 0.000 0.989 79 G CA 0.041 45.077 45.100 -0.107 0.000 0.676 79 G HN 0.130 nan 8.290 nan 0.000 0.522 80 K N -0.233 120.180 120.400 0.022 0.000 2.324 80 K HA 0.759 5.079 4.320 0.000 0.000 0.253 80 K C 0.015 176.668 176.600 0.088 0.000 0.932 80 K CA -0.531 55.793 56.287 0.061 0.000 0.799 80 K CB 3.128 35.634 32.500 0.010 0.000 1.154 80 K HN 0.738 nan 8.250 nan 0.000 0.425 81 V N -1.900 118.096 119.914 0.138 0.000 3.159 81 V HA 0.961 5.082 4.120 0.000 0.000 0.308 81 V C -1.519 174.630 176.094 0.092 0.000 1.190 81 V CA -0.992 61.344 62.300 0.061 0.000 1.037 81 V CB 1.888 33.714 31.823 0.005 0.000 1.060 81 V HN 0.850 nan 8.190 nan 0.000 0.437 82 A N 2.493 125.313 122.820 -0.001 0.000 2.427 82 A HA 0.819 5.139 4.320 0.000 0.000 0.298 82 A C -1.218 176.208 177.584 -0.264 0.000 1.036 82 A CA -0.611 51.390 52.037 -0.060 0.000 0.701 82 A CB 1.621 20.564 19.000 -0.094 0.000 1.250 82 A HN 1.856 nan 8.150 nan 0.000 0.412 83 L N 2.082 122.957 121.223 -0.579 0.000 2.290 83 L HA 0.599 4.939 4.340 0.000 0.000 0.284 83 L C 0.402 176.901 176.870 -0.617 0.000 1.078 83 L CA 0.076 54.373 54.840 -0.905 0.000 0.815 83 L CB 0.626 41.550 42.059 -1.891 0.000 1.162 83 L HN 0.713 nan 8.230 nan 0.000 0.435 84 R N 5.984 126.214 120.500 -0.449 0.000 2.295 84 R HA 0.561 4.901 4.340 0.000 0.000 0.324 84 R C -1.288 174.858 176.300 -0.257 0.000 0.968 84 R CA -0.556 55.361 56.100 -0.304 0.000 0.837 84 R CB 0.662 30.836 30.300 -0.209 0.000 1.133 84 R HN 0.787 nan 8.270 nan 0.000 0.450 85 I N 4.564 124.998 120.570 -0.227 0.000 2.321 85 I HA 0.202 4.372 4.170 0.000 0.000 0.291 85 I C 0.059 176.131 176.117 -0.075 0.000 0.998 85 I CA -0.646 60.577 61.300 -0.128 0.000 1.227 85 I CB 1.894 39.821 38.000 -0.120 0.000 1.368 85 I HN 0.500 nan 8.210 nan 0.000 0.466 86 Q N 5.131 124.911 119.800 -0.034 0.000 2.227 86 Q HA 0.325 4.665 4.340 0.000 0.000 0.245 86 Q C -0.288 175.706 176.000 -0.011 0.000 0.926 86 Q CA -0.794 54.993 55.803 -0.026 0.000 0.895 86 Q CB 0.774 29.503 28.738 -0.016 0.000 1.230 86 Q HN 0.486 nan 8.270 nan 0.000 0.450 87 N N -0.214 118.473 118.700 -0.020 0.000 2.696 87 N HA -0.157 4.583 4.740 0.000 0.000 0.256 87 N C -0.984 174.515 175.510 -0.019 0.000 1.031 87 N CA 0.290 53.327 53.050 -0.022 0.000 0.730 87 N CB -1.462 37.014 38.487 -0.018 0.000 0.894 87 N HN 0.306 nan 8.380 nan 0.000 0.544 88 V N 0.691 120.589 119.914 -0.027 0.000 2.788 88 V HA 0.030 4.150 4.120 0.000 0.000 0.307 88 V C 1.292 177.355 176.094 -0.052 0.000 1.069 88 V CA 0.515 62.802 62.300 -0.021 0.000 1.173 88 V CB 0.496 32.299 31.823 -0.033 0.000 0.925 88 V HN 0.498 nan 8.190 nan 0.000 0.492 89 R N 2.846 123.329 120.500 -0.027 0.000 2.869 89 R HA 0.482 4.822 4.340 0.000 0.000 0.263 89 R C 0.135 176.437 176.300 0.003 0.000 1.066 89 R CA -0.809 55.248 56.100 -0.072 0.000 0.960 89 R CB 0.548 30.837 30.300 -0.018 0.000 1.221 89 R HN 0.239 nan 8.270 nan 0.000 0.474 90 F N 1.066 121.043 119.950 0.046 0.000 2.202 90 F HA -0.185 4.341 4.527 -0.001 0.000 0.301 90 F C 2.593 178.425 175.800 0.055 0.000 1.082 90 F CA 2.237 60.267 58.000 0.050 0.000 1.313 90 F CB -0.349 38.675 39.000 0.040 0.000 1.024 90 F HN 0.717 nan 8.300 nan 0.000 0.495 91 S N -1.011 114.825 115.700 0.228 0.000 2.469 91 S HA -0.153 4.317 4.470 0.000 0.000 0.238 91 S C 1.458 176.154 174.600 0.159 0.000 0.998 91 S CA 1.287 59.576 58.200 0.149 0.000 0.957 91 S CB -0.459 62.793 63.200 0.086 0.000 0.764 91 S HN 0.342 nan 8.310 nan 0.000 0.514 92 D N 1.386 121.901 120.400 0.193 0.000 2.347 92 D HA 0.072 4.712 4.640 0.000 0.000 0.215 92 D C 0.684 177.164 176.300 0.301 0.000 0.976 92 D CA 0.319 54.483 54.000 0.272 0.000 0.884 92 D CB -0.185 40.767 40.800 0.255 0.000 0.915 92 D HN 0.684 nan 8.370 nan 0.000 0.526 93 E N 0.180 120.526 120.200 0.244 0.000 2.413 93 E HA 0.303 4.653 4.350 0.000 0.000 0.263 93 E C 0.680 177.392 176.600 0.187 0.000 1.015 93 E CA 0.230 56.771 56.400 0.234 0.000 0.916 93 E CB 0.501 30.344 29.700 0.239 0.000 0.947 93 E HN 0.178 nan 8.360 nan 0.000 0.440 94 G N 2.020 110.940 108.800 0.200 0.000 2.337 94 G HA2 0.019 3.979 3.960 0.000 0.000 0.197 94 G HA3 0.019 3.979 3.960 0.000 0.000 0.197 94 G C -0.103 174.896 174.900 0.166 0.000 1.238 94 G CA -0.572 44.608 45.100 0.132 0.000 1.119 94 G HN 0.821 nan 8.290 nan 0.000 0.514 95 G N -1.000 107.829 108.800 0.047 0.000 2.420 95 G HA2 0.670 4.630 3.960 0.000 0.000 0.284 95 G HA3 0.670 4.630 3.960 0.000 0.000 0.284 95 G C -1.196 173.635 174.900 -0.114 0.000 1.177 95 G CA -0.184 44.955 45.100 0.066 0.000 0.841 95 G HN 0.740 nan 8.290 nan 0.000 0.527 96 Y N -0.761 119.592 120.300 0.089 0.000 2.553 96 Y HA 0.562 5.113 4.550 0.001 0.000 0.347 96 Y C 0.377 176.283 175.900 0.010 0.000 1.019 96 Y CA -0.704 57.462 58.100 0.111 0.000 1.032 96 Y CB 2.829 41.441 38.460 0.254 0.000 1.284 96 Y HN 0.481 nan 8.280 nan 0.000 0.466 97 T N 2.175 116.706 114.554 -0.038 0.000 2.812 97 T HA 0.479 4.829 4.350 0.000 0.000 0.282 97 T C -0.855 173.544 174.700 -0.501 0.000 0.990 97 T CA -0.664 61.225 62.100 -0.352 0.000 0.960 97 T CB 0.076 68.472 68.868 -0.787 0.000 0.948 97 T HN 0.777 nan 8.240 nan 0.000 0.438 98 c N 3.325 121.547 118.600 -0.630 0.000 2.391 98 c HA 1.003 5.573 4.570 0.000 0.000 0.339 98 c C -0.501 173.348 174.090 -0.401 0.000 1.205 98 c CA -1.315 54.357 56.329 -1.095 0.000 1.937 98 c CB -0.800 40.637 42.510 -1.788 0.000 2.341 98 c HN 0.868 nan 8.230 nan 0.000 0.516 99 F N -0.316 119.370 119.950 -0.439 0.000 2.613 99 F HA 0.884 5.410 4.527 -0.002 0.000 0.310 99 F C -1.771 173.985 175.800 -0.073 0.000 1.085 99 F CA -1.785 56.160 58.000 -0.092 0.000 0.945 99 F CB 1.065 40.074 39.000 0.015 0.000 1.298 99 F HN 0.492 nan 8.300 nan 0.000 0.455 100 F N 2.119 122.180 119.950 0.184 0.000 2.518 100 F HA 0.633 5.161 4.527 0.002 0.000 0.323 100 F C -0.257 175.801 175.800 0.430 0.000 1.129 100 F CA -0.709 57.377 58.000 0.143 0.000 0.920 100 F CB 2.240 41.228 39.000 -0.019 0.000 1.160 100 F HN 0.683 nan 8.300 nan 0.000 0.440 101 R N 2.206 123.028 120.500 0.537 0.000 2.513 101 R HA 0.383 4.723 4.340 0.000 0.000 0.301 101 R C -1.862 174.672 176.300 0.390 0.000 0.968 101 R CA -0.537 55.841 56.100 0.463 0.000 0.872 101 R CB 1.278 31.808 30.300 0.383 0.000 1.177 101 R HN 0.589 nan 8.270 nan 0.000 0.444 102 D N 4.220 124.899 120.400 0.464 0.000 2.462 102 D HA 0.273 4.913 4.640 0.000 0.000 0.249 102 D C 0.097 176.636 176.300 0.398 0.000 1.117 102 D CA 0.291 54.534 54.000 0.406 0.000 0.900 102 D CB 0.105 41.254 40.800 0.582 0.000 1.039 102 D HN 0.724 nan 8.370 nan 0.000 0.516 103 H N 1.252 120.435 119.070 0.189 0.000 1.452 103 H HA -0.268 4.289 4.556 0.001 0.000 0.090 103 H C 1.146 176.550 175.328 0.127 0.000 0.624 103 H CA 1.607 57.736 56.048 0.134 0.000 1.901 103 H CB -1.656 28.176 29.762 0.117 0.000 2.257 103 H HN 0.481 nan 8.280 nan 0.000 0.961 104 S N 1.004 116.875 115.700 0.286 0.000 2.575 104 S HA 0.107 4.577 4.470 0.000 0.000 0.215 104 S C 0.348 175.049 174.600 0.169 0.000 0.966 104 S CA 0.247 58.549 58.200 0.170 0.000 0.911 104 S CB 0.071 63.347 63.200 0.127 0.000 0.780 104 S HN 0.408 nan 8.310 nan 0.000 0.514 105 Y N 2.476 122.827 120.300 0.085 0.000 2.326 105 Y HA 0.596 5.147 4.550 0.001 0.000 0.337 105 Y C -0.171 175.761 175.900 0.053 0.000 1.023 105 Y CA -0.727 57.376 58.100 0.005 0.000 1.143 105 Y CB 0.965 39.382 38.460 -0.072 0.000 1.183 105 Y HN 0.266 nan 8.280 nan 0.000 0.485 106 Q N 4.497 123.932 119.800 -0.609 0.000 2.345 106 Q HA 0.422 4.762 4.340 0.000 0.000 0.275 106 Q C -1.748 173.978 176.000 -0.456 0.000 1.063 106 Q CA -0.803 54.833 55.803 -0.279 0.000 0.819 106 Q CB 1.859 30.547 28.738 -0.084 0.000 1.356 106 Q HN 0.639 nan 8.270 nan 0.000 0.418 107 E N 1.552 121.713 120.200 -0.065 0.000 2.416 107 E HA 0.425 4.776 4.350 0.000 0.000 0.273 107 E C -1.581 175.133 176.600 0.190 0.000 0.935 107 E CA -0.342 56.054 56.400 -0.007 0.000 0.784 107 E CB 2.135 31.865 29.700 0.051 0.000 1.301 107 E HN 0.773 nan 8.360 nan 0.000 0.454 108 E N -0.277 119.991 120.200 0.114 0.000 2.449 108 E HA 0.865 5.215 4.350 0.000 0.000 0.278 108 E C -1.492 175.129 176.600 0.035 0.000 0.992 108 E CA -1.172 55.289 56.400 0.101 0.000 0.807 108 E CB 1.770 31.512 29.700 0.072 0.000 1.350 108 E HN 0.375 nan 8.360 nan 0.000 0.462 109 A N 0.380 123.185 122.820 -0.024 0.000 2.587 109 A HA 0.808 5.128 4.320 0.000 0.000 0.293 109 A C -1.353 176.196 177.584 -0.059 0.000 1.087 109 A CA -0.372 51.646 52.037 -0.031 0.000 0.692 109 A CB 1.748 20.735 19.000 -0.022 0.000 1.291 109 A HN 0.832 nan 8.150 nan 0.000 0.407 110 A N 0.468 123.280 122.820 -0.014 0.000 2.301 110 A HA 0.712 5.032 4.320 0.000 0.000 0.312 110 A C -0.634 176.986 177.584 0.060 0.000 1.182 110 A CA -0.406 51.642 52.037 0.018 0.000 0.826 110 A CB 0.605 19.621 19.000 0.027 0.000 1.134 110 A HN 1.472 nan 8.150 nan 0.000 0.501 111 V N 1.946 121.942 119.914 0.138 0.000 2.709 111 V HA 0.479 4.599 4.120 0.000 0.000 0.308 111 V C -0.238 175.990 176.094 0.224 0.000 1.062 111 V CA -0.640 61.764 62.300 0.172 0.000 0.901 111 V CB 1.769 33.751 31.823 0.266 0.000 1.003 111 V HN 1.017 nan 8.190 nan 0.000 0.425 112 E N 2.858 123.154 120.200 0.161 0.000 2.195 112 E HA 0.665 5.015 4.350 0.000 0.000 0.271 112 E C -1.857 174.836 176.600 0.155 0.000 0.923 112 E CA -0.816 55.695 56.400 0.185 0.000 0.790 112 E CB 2.161 31.940 29.700 0.132 0.000 1.155 112 E HN 0.542 nan 8.360 nan 0.000 0.402 113 L N 3.866 125.211 121.223 0.202 0.000 2.333 113 L HA 0.470 4.810 4.340 0.000 0.000 0.280 113 L C -1.287 175.673 176.870 0.150 0.000 1.004 113 L CA -0.333 54.589 54.840 0.137 0.000 0.820 113 L CB 1.284 43.422 42.059 0.131 0.000 1.247 113 L HN 0.446 nan 8.230 nan 0.000 0.416 114 K N 4.081 124.549 120.400 0.114 0.000 2.182 114 K HA 0.732 5.052 4.320 0.000 0.000 0.262 114 K C -1.419 175.250 176.600 0.115 0.000 0.957 114 K CA -0.807 55.551 56.287 0.118 0.000 0.842 114 K CB 2.295 34.852 32.500 0.096 0.000 1.099 114 K HN 0.416 nan 8.250 nan 0.000 0.438 115 V N 2.375 122.386 119.914 0.163 0.000 2.540 115 V HA 0.286 4.406 4.120 0.000 0.000 0.302 115 V C -0.573 175.643 176.094 0.203 0.000 1.035 115 V CA -0.778 61.607 62.300 0.143 0.000 0.873 115 V CB 1.663 33.582 31.823 0.160 0.000 0.992 115 V HN 0.806 nan 8.190 nan 0.000 0.428 116 E N 2.973 123.221 120.200 0.080 0.000 2.222 116 E HA 0.366 4.717 4.350 0.000 0.000 0.267 116 E C -1.512 175.081 176.600 -0.013 0.000 0.884 116 E CA -0.681 55.786 56.400 0.112 0.000 0.764 116 E CB 1.919 31.669 29.700 0.083 0.000 1.169 116 E HN 0.664 nan 8.360 nan 0.000 0.413 117 D N 5.829 126.263 120.400 0.056 0.000 2.396 117 D HA 0.164 4.804 4.640 0.000 0.000 0.225 117 D C -1.532 174.855 176.300 0.145 0.000 1.121 117 D CA -2.388 51.607 54.000 -0.009 0.000 0.853 117 D CB 1.661 42.492 40.800 0.051 0.000 1.043 117 D HN 0.316 nan 8.370 nan 0.000 0.500 118 P HA -0.028 nan 4.420 nan 0.000 0.230 118 P C 0.290 177.368 177.300 -0.369 0.000 1.158 118 P CA 0.336 63.380 63.100 -0.093 0.000 0.769 118 P CB 0.063 31.630 31.700 -0.222 0.000 0.807 119 F N -0.394 119.436 119.950 -0.200 0.000 2.908 119 F HA 0.206 4.733 4.527 -0.000 0.000 0.328 119 F C 1.562 176.960 175.800 -0.670 0.000 1.211 119 F CA -1.075 56.505 58.000 -0.701 0.000 1.291 119 F CB -0.665 37.966 39.000 -0.615 0.000 0.962 119 F HN -0.174 nan 8.300 nan 0.000 0.505 120 Y N -1.152 119.095 120.300 -0.089 0.000 2.384 120 Y HA -0.212 4.338 4.550 -0.000 0.000 0.289 120 Y C 1.752 177.704 175.900 0.086 0.000 1.152 120 Y CA 0.788 58.926 58.100 0.063 0.000 1.258 120 Y CB -1.103 37.461 38.460 0.173 0.000 0.979 120 Y HN 0.413 nan 8.280 nan 0.000 0.549 121 W N 3.185 124.300 121.300 -0.309 0.000 3.256 121 W HA 0.319 4.980 4.660 0.002 0.000 0.269 121 W C 0.317 176.825 176.519 -0.018 0.000 1.310 121 W CA -0.763 56.497 57.345 -0.141 0.000 1.673 121 W CB -1.039 28.225 29.460 -0.326 0.000 1.115 121 W HN 0.089 nan 8.180 nan 0.000 0.686 122 I N 0.363 120.754 120.570 -0.298 0.000 2.713 122 I HA 0.328 4.498 4.170 0.000 0.000 0.300 122 I C 0.649 176.731 176.117 -0.058 0.000 1.009 122 I CA -0.626 60.549 61.300 -0.209 0.000 1.305 122 I CB 0.374 38.111 38.000 -0.439 0.000 1.430 122 I HN -0.081 nan 8.210 nan 0.000 0.546 123 N N 1.500 120.185 118.700 -0.024 0.000 2.705 123 N HA -0.125 4.616 4.740 0.000 0.000 0.255 123 N C -2.240 173.289 175.510 0.032 0.000 1.008 123 N CA 0.377 53.426 53.050 -0.002 0.000 0.742 123 N CB -1.695 36.773 38.487 -0.031 0.000 0.906 123 N HN 0.633 nan 8.380 nan 0.000 0.541 124 P HA 0.410 nan 4.420 nan 0.000 0.276 124 P C 1.062 178.394 177.300 0.054 0.000 1.261 124 P CA 0.424 63.568 63.100 0.073 0.000 0.800 124 P CB 0.509 32.271 31.700 0.103 0.000 1.066 125 G N -1.784 107.047 108.800 0.051 0.000 2.162 125 G HA2 -0.028 3.932 3.960 0.000 0.000 0.260 125 G HA3 -0.028 3.932 3.960 0.000 0.000 0.260 125 G C 0.369 175.286 174.900 0.029 0.000 0.976 125 G CA 0.485 45.608 45.100 0.039 0.000 0.655 125 G HN 0.905 nan 8.290 nan 0.000 0.533 126 R N 0.000 120.516 120.500 0.027 0.000 2.786 126 R HA 0.000 4.340 4.340 0.000 0.000 0.208 126 R CA 0.000 56.112 56.100 0.020 0.000 0.921 126 R CB 0.000 30.309 30.300 0.015 0.000 0.687 126 R HN 0.000 nan 8.270 nan 0.000 0.535