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 2dyc_1_A DATA FIRST_RESID 13 DATA SEQUENCE YNPTLPYKRP IPGGLSVGXS VYIQGXAKEN XRRFHVNFAV GQDDGADVAF DATA SEQUENCE HFNPRFDGWD KVVFNTXQSG QWGKEEKKKS XPFQKGKHFE LVFXVXPEHY DATA SEQUENCE KVVVNGNSFY EYGHRLPVQX VTHLQVDGDL ELQSINFLGG QPAAAPY 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 13 Y HA 0.000 nan 4.550 nan 0.000 0.201 13 Y C 0.000 175.823 175.900 -0.128 0.000 1.272 13 Y CA 0.000 58.041 58.100 -0.099 0.000 1.940 13 Y CB 0.000 38.431 38.460 -0.049 0.000 1.050 14 N N 0.763 119.404 118.700 -0.100 0.000 2.814 14 N HA -0.117 4.621 4.740 -0.003 0.000 0.247 14 N C -2.862 172.558 175.510 -0.151 0.000 1.089 14 N CA 0.197 53.177 53.050 -0.117 0.000 0.682 14 N CB -0.128 38.330 38.487 -0.048 0.000 0.970 14 N HN 0.365 nan 8.380 nan 0.000 0.554 15 P HA 0.115 nan 4.420 nan 0.000 0.280 15 P C 0.854 178.048 177.300 -0.176 0.000 1.278 15 P CA -0.198 62.723 63.100 -0.299 0.000 0.787 15 P CB 0.419 31.625 31.700 -0.823 0.000 1.163 16 T N -0.814 113.692 114.554 -0.080 0.000 5.079 16 T HA 0.454 4.802 4.350 -0.003 0.000 0.289 16 T C -0.028 174.661 174.700 -0.019 0.000 0.923 16 T CA -0.150 61.935 62.100 -0.026 0.000 1.458 16 T CB -0.261 68.622 68.868 0.025 0.000 1.841 16 T HN 0.232 nan 8.240 nan 0.000 0.357 17 L N 0.997 122.239 121.223 0.033 0.000 3.546 17 L HA 0.267 4.605 4.340 -0.003 0.000 0.258 17 L C -2.864 174.037 176.870 0.052 0.000 0.984 17 L CA -1.411 53.455 54.840 0.044 0.000 1.078 17 L CB 1.638 43.697 42.059 -0.001 0.000 1.801 17 L HN 0.402 nan 8.230 nan 0.000 0.497 18 P HA 0.197 nan 4.420 nan 0.000 0.269 18 P C -1.581 175.809 177.300 0.150 0.000 1.215 18 P CA -0.018 63.131 63.100 0.081 0.000 0.780 18 P CB 0.347 32.089 31.700 0.071 0.000 0.898 19 Y N 1.726 122.015 120.300 -0.019 0.000 2.364 19 Y HA 0.546 5.094 4.550 -0.003 0.000 0.340 19 Y C -0.357 175.548 175.900 0.009 0.000 0.975 19 Y CA -1.178 56.916 58.100 -0.009 0.000 1.089 19 Y CB 1.646 40.086 38.460 -0.033 0.000 1.192 19 Y HN 0.155 nan 8.280 nan 0.000 0.454 20 K N 5.340 125.472 120.400 -0.448 0.000 2.463 20 K HA 0.512 4.830 4.320 -0.003 0.000 0.255 20 K C -1.546 174.753 176.600 -0.503 0.000 0.942 20 K CA -0.658 55.440 56.287 -0.315 0.000 0.814 20 K CB 1.081 33.508 32.500 -0.121 0.000 1.122 20 K HN 0.746 nan 8.250 nan 0.000 0.425 21 R N 5.137 125.436 120.500 -0.335 0.000 2.502 21 R HA 0.460 4.798 4.340 -0.003 0.000 0.300 21 R C -2.642 173.623 176.300 -0.058 0.000 0.984 21 R CA -2.039 53.927 56.100 -0.223 0.000 0.882 21 R CB 1.501 31.674 30.300 -0.212 0.000 1.180 21 R HN 0.431 nan 8.270 nan 0.000 0.444 22 P HA 0.080 nan 4.420 nan 0.000 0.268 22 P C -0.559 176.583 177.300 -0.263 0.000 1.205 22 P CA 0.054 62.891 63.100 -0.438 0.000 0.771 22 P CB 0.630 32.143 31.700 -0.312 0.000 0.858 23 I N 4.898 125.228 120.570 -0.400 0.000 2.291 23 I HA 0.177 4.345 4.170 -0.003 0.000 0.292 23 I C -1.955 173.898 176.117 -0.441 0.000 1.064 23 I CA -2.273 58.648 61.300 -0.631 0.000 1.269 23 I CB 0.545 38.182 38.000 -0.604 0.000 1.418 23 I HN 0.133 nan 8.210 nan 0.000 0.485 24 P HA 0.017 nan 4.420 nan 0.000 0.258 24 P C 0.912 178.114 177.300 -0.163 0.000 1.187 24 P CA 0.690 63.691 63.100 -0.165 0.000 0.767 24 P CB 0.473 32.143 31.700 -0.049 0.000 0.770 25 G N 2.577 111.310 108.800 -0.111 0.000 2.179 25 G HA2 0.033 3.991 3.960 -0.003 0.000 0.260 25 G HA3 0.033 3.991 3.960 -0.003 0.000 0.260 25 G C 0.532 175.375 174.900 -0.096 0.000 0.977 25 G CA 0.153 45.204 45.100 -0.082 0.000 0.641 25 G HN 1.028 nan 8.290 nan 0.000 0.533 26 G N -1.689 107.027 108.800 -0.140 0.000 2.781 26 G HA2 0.216 4.174 3.960 -0.003 0.000 0.683 26 G HA3 0.216 4.174 3.960 -0.003 0.000 0.683 26 G C -0.448 174.385 174.900 -0.112 0.000 1.390 26 G CA 0.009 45.041 45.100 -0.113 0.000 0.850 26 G HN 1.698 nan 8.290 nan 0.000 0.557 27 L N 1.139 122.332 121.223 -0.050 0.000 2.289 27 L HA 0.813 5.151 4.340 -0.003 0.000 0.285 27 L C 0.752 177.623 176.870 0.003 0.000 1.049 27 L CA 0.423 55.268 54.840 0.007 0.000 0.804 27 L CB 1.563 43.696 42.059 0.123 0.000 1.195 27 L HN 1.586 nan 8.230 nan 0.000 0.428 28 S N 2.949 118.652 115.700 0.004 0.000 2.595 28 S HA 0.693 5.161 4.470 -0.003 0.000 0.281 28 S C -0.633 173.953 174.600 -0.023 0.000 1.117 28 S CA -0.977 57.209 58.200 -0.023 0.000 0.873 28 S CB 1.308 64.494 63.200 -0.024 0.000 1.108 28 S HN 0.398 nan 8.310 nan 0.000 0.477 29 V N 2.136 122.013 119.914 -0.062 0.000 2.673 29 V HA 0.550 4.668 4.120 -0.003 0.000 0.303 29 V C 1.231 177.314 176.094 -0.018 0.000 1.046 29 V CA 1.731 63.992 62.300 -0.065 0.000 1.126 29 V CB -0.249 31.519 31.823 -0.092 0.000 0.934 29 V HN 1.662 nan 8.190 nan 0.000 0.487 33 V N 2.927 123.126 119.914 0.475 0.000 2.417 33 V HA 0.473 4.591 4.120 -0.003 0.000 0.291 33 V C -1.265 175.032 176.094 0.337 0.000 1.024 33 V CA -0.475 62.077 62.300 0.421 0.000 0.861 33 V CB 1.272 33.415 31.823 0.534 0.000 0.985 33 V HN 0.881 nan 8.190 nan 0.000 0.436 34 Y N 5.643 125.998 120.300 0.091 0.000 2.345 34 Y HA 0.636 5.184 4.550 -0.003 0.000 0.331 34 Y C -0.194 175.715 175.900 0.015 0.000 0.959 34 Y CA -0.585 57.553 58.100 0.063 0.000 1.204 34 Y CB 1.177 39.654 38.460 0.028 0.000 1.135 34 Y HN 0.519 nan 8.280 nan 0.000 0.477 35 I N 5.975 126.667 120.570 0.202 0.000 2.378 35 I HA 0.325 4.493 4.170 -0.003 0.000 0.291 35 I C -0.748 175.453 176.117 0.140 0.000 0.992 35 I CA -0.639 60.764 61.300 0.172 0.000 1.154 35 I CB 1.725 39.855 38.000 0.216 0.000 1.315 35 I HN 0.494 nan 8.210 nan 0.000 0.448 36 Q N 4.201 124.019 119.800 0.030 0.000 2.333 36 Q HA 0.753 5.091 4.340 -0.003 0.000 0.267 36 Q C -0.337 175.440 176.000 -0.372 0.000 1.012 36 Q CA -0.680 55.046 55.803 -0.128 0.000 0.824 36 Q CB 3.022 31.799 28.738 0.065 0.000 1.290 36 Q HN 0.903 nan 8.270 nan 0.000 0.449 40 K N 0.887 121.332 120.400 0.075 0.000 2.319 40 K HA 0.185 4.503 4.320 -0.003 0.000 0.265 40 K C 0.651 177.264 176.600 0.020 0.000 1.000 40 K CA -0.097 56.211 56.287 0.035 0.000 0.943 40 K CB 0.764 33.277 32.500 0.021 0.000 0.950 40 K HN 0.770 nan 8.250 nan 0.000 0.485 41 E N 0.926 121.126 120.200 -0.000 0.000 2.333 41 E HA -0.169 4.179 4.350 -0.003 0.000 0.198 41 E C 0.485 177.048 176.600 -0.061 0.000 1.007 41 E CA 0.784 57.168 56.400 -0.027 0.000 0.845 41 E CB -0.021 29.667 29.700 -0.021 0.000 0.766 41 E HN 0.499 nan 8.360 nan 0.000 0.507 45 R N 0.585 121.149 120.500 0.107 0.000 2.828 45 R HA 0.318 4.656 4.340 -0.003 0.000 0.280 45 R C -1.814 174.543 176.300 0.095 0.000 1.020 45 R CA -0.624 55.472 56.100 -0.007 0.000 0.855 45 R CB 0.985 31.242 30.300 -0.070 0.000 1.278 45 R HN -0.031 nan 8.270 nan 0.000 0.495 46 F N -0.827 119.054 119.950 -0.114 0.000 2.773 46 F HA 0.696 5.221 4.527 -0.003 0.000 0.314 46 F C -1.685 174.052 175.800 -0.105 0.000 1.160 46 F CA -0.902 57.037 58.000 -0.102 0.000 0.920 46 F CB 1.355 40.257 39.000 -0.165 0.000 1.323 46 F HN 0.858 nan 8.300 nan 0.000 0.457 47 H N -0.490 118.704 119.070 0.207 0.000 3.008 47 H HA 0.832 5.386 4.556 -0.003 0.000 0.354 47 H C -2.189 173.257 175.328 0.197 0.000 1.252 47 H CA -1.267 54.783 56.048 0.002 0.000 1.117 47 H CB 1.468 31.171 29.762 -0.099 0.000 1.857 47 H HN 0.728 nan 8.280 nan 0.000 0.547 48 V N 2.302 122.327 119.914 0.185 0.000 2.531 48 V HA 0.259 4.377 4.120 -0.003 0.000 0.301 48 V C -0.640 175.474 176.094 0.033 0.000 1.034 48 V CA -0.813 61.536 62.300 0.081 0.000 0.865 48 V CB 1.470 33.344 31.823 0.086 0.000 0.995 48 V HN 0.681 nan 8.190 nan 0.000 0.424 49 N N 3.077 121.806 118.700 0.047 0.000 2.342 49 N HA 0.544 5.282 4.740 -0.003 0.000 0.293 49 N C -1.091 174.381 175.510 -0.063 0.000 1.026 49 N CA -0.385 52.737 53.050 0.120 0.000 0.857 49 N CB 1.794 40.441 38.487 0.266 0.000 1.256 49 N HN 0.507 nan 8.380 nan 0.000 0.484 50 F N 1.447 121.398 119.950 0.002 0.000 2.384 50 F HA 0.459 4.984 4.527 -0.003 0.000 0.359 50 F C 0.870 176.743 175.800 0.120 0.000 1.143 50 F CA -0.608 57.426 58.000 0.057 0.000 1.216 50 F CB 0.420 39.459 39.000 0.064 0.000 1.512 50 F HN 0.371 nan 8.300 nan 0.000 0.573 51 A N 1.642 124.577 122.820 0.193 0.000 2.293 51 A HA 0.526 4.844 4.320 -0.003 0.000 0.302 51 A C 0.782 178.469 177.584 0.171 0.000 1.119 51 A CA -0.402 51.729 52.037 0.156 0.000 0.823 51 A CB 1.013 20.067 19.000 0.091 0.000 1.097 51 A HN 0.730 nan 8.150 nan 0.000 0.491 52 V N -0.167 119.820 119.914 0.122 0.000 3.596 52 V HA 0.581 4.699 4.120 -0.003 0.000 0.289 52 V C 0.522 176.671 176.094 0.092 0.000 1.336 52 V CA 0.778 63.148 62.300 0.116 0.000 1.137 52 V CB -0.770 31.103 31.823 0.083 0.000 0.966 52 V HN 1.337 nan 8.190 nan 0.000 0.428 53 G N -0.962 107.864 108.800 0.044 0.000 2.660 53 G HA2 0.418 4.376 3.960 -0.003 0.000 0.290 53 G HA3 0.418 4.376 3.960 -0.003 0.000 0.290 53 G C -0.450 174.228 174.900 -0.370 0.000 1.432 53 G CA -0.138 44.924 45.100 -0.064 0.000 0.807 53 G HN 0.094 nan 8.290 nan 0.000 0.485 54 Q N -0.606 118.909 119.800 -0.476 0.000 2.083 54 Q HA 0.003 4.341 4.340 -0.003 0.000 0.198 54 Q C 0.500 176.311 176.000 -0.315 0.000 0.969 54 Q CA 1.375 56.787 55.803 -0.652 0.000 0.838 54 Q CB -0.192 28.352 28.738 -0.324 0.000 0.900 54 Q HN 0.797 nan 8.270 nan 0.000 0.436 55 D N 0.515 120.806 120.400 -0.180 0.000 2.368 55 D HA -0.057 4.581 4.640 -0.003 0.000 0.240 55 D C 0.155 176.403 176.300 -0.087 0.000 1.169 55 D CA -0.178 53.759 54.000 -0.105 0.000 0.906 55 D CB 0.524 41.281 40.800 -0.071 0.000 1.187 55 D HN -0.124 nan 8.370 nan 0.000 0.435 56 D N 1.114 121.483 120.400 -0.052 0.000 2.263 56 D HA -0.069 4.569 4.640 -0.003 0.000 0.208 56 D C 1.900 178.180 176.300 -0.034 0.000 0.971 56 D CA 1.177 55.161 54.000 -0.027 0.000 0.867 56 D CB -0.136 40.661 40.800 -0.005 0.000 0.929 56 D HN 0.708 nan 8.370 nan 0.000 0.492 57 G N 0.352 109.123 108.800 -0.047 0.000 3.042 57 G HA2 0.261 4.219 3.960 -0.003 0.000 0.212 57 G HA3 0.261 4.219 3.960 -0.003 0.000 0.212 57 G C 0.671 175.521 174.900 -0.083 0.000 1.166 57 G CA 0.211 45.274 45.100 -0.062 0.000 0.767 57 G HN 0.282 nan 8.290 nan 0.000 0.546 58 A N 0.712 123.488 122.820 -0.074 0.000 2.561 58 A HA 0.294 4.612 4.320 -0.003 0.000 0.234 58 A C 0.217 177.748 177.584 -0.088 0.000 1.055 58 A CA -0.097 51.898 52.037 -0.070 0.000 0.756 58 A CB 0.269 19.231 19.000 -0.063 0.000 0.986 58 A HN 0.252 nan 8.150 nan 0.000 0.505 59 D N -0.193 120.161 120.400 -0.078 0.000 2.362 59 D HA 0.358 4.996 4.640 -0.003 0.000 0.238 59 D C -0.267 176.002 176.300 -0.051 0.000 1.212 59 D CA 0.519 54.459 54.000 -0.101 0.000 0.902 59 D CB 0.804 41.571 40.800 -0.055 0.000 1.180 59 D HN 0.182 nan 8.370 nan 0.000 0.445 60 V N 1.349 121.225 119.914 -0.064 0.000 2.525 60 V HA 0.379 4.497 4.120 -0.003 0.000 0.299 60 V C 0.943 177.149 176.094 0.186 0.000 1.034 60 V CA -0.625 61.716 62.300 0.069 0.000 0.863 60 V CB 1.474 33.324 31.823 0.045 0.000 0.999 60 V HN 0.678 nan 8.190 nan 0.000 0.423 61 A N 4.464 127.456 122.820 0.287 0.000 1.929 61 A HA 0.168 4.486 4.320 -0.003 0.000 0.216 61 A C 0.506 178.407 177.584 0.530 0.000 1.176 61 A CA 1.457 53.722 52.037 0.380 0.000 0.628 61 A CB 0.034 19.275 19.000 0.401 0.000 0.816 61 A HN 0.774 nan 8.150 nan 0.000 0.444 62 F N -0.263 119.830 119.950 0.238 0.000 2.653 62 F HA 0.501 5.026 4.527 -0.003 0.000 0.327 62 F C -1.245 174.676 175.800 0.201 0.000 1.195 62 F CA -1.931 56.096 58.000 0.045 0.000 0.993 62 F CB 0.848 39.512 39.000 -0.560 0.000 1.259 62 F HN 0.197 nan 8.300 nan 0.000 0.478 63 H N 6.595 125.739 119.070 0.123 0.000 2.581 63 H HA 0.409 4.963 4.556 -0.003 0.000 0.308 63 H C -1.754 173.463 175.328 -0.185 0.000 1.040 63 H CA -0.638 55.422 56.048 0.021 0.000 1.231 63 H CB 0.664 30.610 29.762 0.306 0.000 1.396 63 H HN 0.461 nan 8.280 nan 0.000 0.467 64 F N 5.660 125.165 119.950 -0.741 0.000 2.361 64 F HA 0.317 4.841 4.527 -0.004 0.000 0.364 64 F C -0.596 174.809 175.800 -0.659 0.000 1.120 64 F CA -0.464 57.191 58.000 -0.576 0.000 1.102 64 F CB 0.371 39.186 39.000 -0.308 0.000 1.183 64 F HN 0.668 nan 8.300 nan 0.000 0.476 65 N N 7.977 125.992 118.700 -1.142 0.000 2.682 65 N HA 0.359 5.097 4.740 -0.003 0.000 0.252 65 N C -2.953 171.949 175.510 -1.014 0.000 1.081 65 N CA -1.877 50.564 53.050 -1.015 0.000 0.844 65 N CB 1.303 39.288 38.487 -0.837 0.000 1.167 65 N HN 0.210 nan 8.380 nan 0.000 0.523 66 P HA 0.150 nan 4.420 nan 0.000 0.271 66 P C -1.099 175.811 177.300 -0.650 0.000 1.216 66 P CA 0.127 62.668 63.100 -0.932 0.000 0.771 66 P CB 0.677 31.736 31.700 -1.069 0.000 0.864 67 R N 2.729 122.930 120.500 -0.499 0.000 2.502 67 R HA 0.372 4.710 4.340 -0.003 0.000 0.300 67 R C -0.735 175.425 176.300 -0.233 0.000 0.984 67 R CA -0.460 55.461 56.100 -0.297 0.000 0.882 67 R CB 1.215 31.375 30.300 -0.233 0.000 1.180 67 R HN 0.445 nan 8.270 nan 0.000 0.444 68 F N 2.856 122.754 119.950 -0.086 0.000 2.640 68 F HA 0.250 4.775 4.527 -0.003 0.000 0.331 68 F C -0.284 175.497 175.800 -0.031 0.000 1.200 68 F CA -0.107 57.868 58.000 -0.042 0.000 1.278 68 F CB 0.628 39.613 39.000 -0.026 0.000 1.571 68 F HN 0.266 nan 8.300 nan 0.000 0.576 69 D N 0.531 121.014 120.400 0.138 0.000 2.764 69 D HA 0.389 5.027 4.640 -0.003 0.000 0.227 69 D C 0.439 176.776 176.300 0.062 0.000 1.347 69 D CA 0.281 54.331 54.000 0.083 0.000 0.953 69 D CB 1.732 42.561 40.800 0.048 0.000 1.476 69 D HN 0.496 nan 8.370 nan 0.000 0.585 70 G N 2.338 111.155 108.800 0.028 0.000 2.720 70 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.293 70 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.293 70 G C -0.609 174.264 174.900 -0.046 0.000 1.256 70 G CA -0.089 44.997 45.100 -0.023 0.000 0.974 70 G HN 0.459 nan 8.290 nan 0.000 0.551 71 W N 3.461 124.754 121.300 -0.013 0.000 2.416 71 W HA 0.541 5.199 4.660 -0.003 0.000 0.318 71 W C -0.237 176.254 176.519 -0.046 0.000 1.150 71 W CA -0.350 56.982 57.345 -0.022 0.000 1.392 71 W CB 0.655 30.094 29.460 -0.035 0.000 1.311 71 W HN 0.269 nan 8.180 nan 0.000 0.436 72 D N 4.810 125.316 120.400 0.176 0.000 2.450 72 D HA 0.045 4.683 4.640 -0.003 0.000 0.247 72 D C 0.380 176.672 176.300 -0.013 0.000 1.162 72 D CA 0.642 54.656 54.000 0.024 0.000 0.879 72 D CB 0.650 41.462 40.800 0.021 0.000 1.163 72 D HN 0.455 nan 8.370 nan 0.000 0.472 73 K N -0.936 119.374 120.400 -0.150 0.000 2.454 73 K HA 0.714 5.032 4.320 -0.003 0.000 0.279 73 K C -1.624 174.787 176.600 -0.315 0.000 1.020 73 K CA -1.006 55.186 56.287 -0.160 0.000 0.850 73 K CB 1.131 33.560 32.500 -0.119 0.000 1.529 73 K HN 0.078 nan 8.250 nan 0.000 0.390 74 V N 1.103 120.804 119.914 -0.354 0.000 2.638 74 V HA 0.414 4.532 4.120 -0.003 0.000 0.306 74 V C -0.983 174.558 176.094 -0.920 0.000 1.052 74 V CA -0.875 61.022 62.300 -0.671 0.000 0.885 74 V CB 1.835 33.319 31.823 -0.564 0.000 0.999 74 V HN 0.561 nan 8.190 nan 0.000 0.424 75 V N 4.819 124.141 119.914 -0.987 0.000 2.547 75 V HA 0.643 4.761 4.120 -0.003 0.000 0.299 75 V C -0.906 174.616 176.094 -0.952 0.000 1.040 75 V CA -0.445 61.381 62.300 -0.791 0.000 0.913 75 V CB 1.762 33.307 31.823 -0.463 0.000 0.992 75 V HN 0.707 nan 8.190 nan 0.000 0.449 76 F N 3.327 123.221 119.950 -0.092 0.000 2.547 76 F HA 0.686 5.211 4.527 -0.003 0.000 0.316 76 F C 0.116 176.018 175.800 0.170 0.000 1.121 76 F CA -0.546 57.471 58.000 0.030 0.000 0.911 76 F CB 1.884 40.977 39.000 0.156 0.000 1.179 76 F HN 0.433 nan 8.300 nan 0.000 0.443 77 N N -0.020 118.917 118.700 0.394 0.000 3.116 77 N HA 0.565 5.303 4.740 -0.003 0.000 0.244 77 N C -1.382 174.544 175.510 0.693 0.000 1.485 77 N CA -0.316 53.057 53.050 0.539 0.000 0.884 77 N CB 2.440 41.136 38.487 0.348 0.000 1.415 77 N HN 0.566 nan 8.380 nan 0.000 0.524 81 S N 2.010 117.665 115.700 -0.074 0.000 3.682 81 S HA -0.234 4.234 4.470 -0.003 0.000 0.354 81 S C 0.831 175.376 174.600 -0.092 0.000 1.034 81 S CA 1.661 59.822 58.200 -0.065 0.000 1.084 81 S CB -1.636 61.542 63.200 -0.037 0.000 0.903 81 S HN 1.550 nan 8.310 nan 0.000 0.470 82 G N -0.626 108.084 108.800 -0.150 0.000 2.189 82 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.267 82 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.267 82 G C -0.226 174.548 174.900 -0.210 0.000 0.975 82 G CA 0.634 45.624 45.100 -0.184 0.000 0.644 82 G HN 0.617 nan 8.290 nan 0.000 0.537 83 Q N -0.705 118.989 119.800 -0.177 0.000 2.307 83 Q HA 0.468 4.806 4.340 -0.003 0.000 0.262 83 Q C -0.317 175.617 176.000 -0.109 0.000 0.961 83 Q CA -0.645 55.097 55.803 -0.102 0.000 0.882 83 Q CB 1.104 29.832 28.738 -0.017 0.000 1.264 83 Q HN 0.430 nan 8.270 nan 0.000 0.446 84 W N 1.032 122.335 121.300 0.006 0.000 2.218 84 W HA 0.417 5.075 4.660 -0.004 0.000 0.326 84 W C 1.098 177.644 176.519 0.045 0.000 1.276 84 W CA -0.176 57.179 57.345 0.017 0.000 1.210 84 W CB 0.860 30.314 29.460 -0.009 0.000 1.143 84 W HN 0.707 nan 8.180 nan 0.000 0.563 85 G N 1.387 110.407 108.800 0.366 0.000 2.641 85 G HA2 0.301 4.259 3.960 -0.003 0.000 0.239 85 G HA3 0.301 4.259 3.960 -0.003 0.000 0.239 85 G C -0.832 174.203 174.900 0.224 0.000 1.402 85 G CA -0.964 44.282 45.100 0.244 0.000 1.046 85 G HN 0.353 nan 8.290 nan 0.000 0.565 86 K N 1.202 121.708 120.400 0.177 0.000 2.419 86 K HA 0.065 4.383 4.320 -0.003 0.000 0.282 86 K C 0.152 176.863 176.600 0.185 0.000 1.056 86 K CA 0.250 56.624 56.287 0.145 0.000 1.035 86 K CB 0.862 33.427 32.500 0.110 0.000 0.921 86 K HN 0.537 nan 8.250 nan 0.000 0.472 87 E N 3.457 123.740 120.200 0.139 0.000 2.338 87 E HA -0.008 4.340 4.350 -0.003 0.000 0.272 87 E C -0.727 175.966 176.600 0.155 0.000 1.029 87 E CA -0.052 56.428 56.400 0.134 0.000 0.872 87 E CB 0.710 30.424 29.700 0.025 0.000 1.015 87 E HN 0.413 nan 8.360 nan 0.000 0.417 88 E N 2.718 123.071 120.200 0.256 0.000 2.249 88 E HA 0.454 4.802 4.350 -0.003 0.000 0.263 88 E C -1.025 175.721 176.600 0.244 0.000 0.950 88 E CA -0.896 55.681 56.400 0.296 0.000 0.827 88 E CB 1.720 31.713 29.700 0.488 0.000 1.220 88 E HN 0.503 nan 8.360 nan 0.000 0.411 89 K N 0.263 120.770 120.400 0.177 0.000 2.610 89 K HA 0.406 4.724 4.320 -0.003 0.000 0.278 89 K C -1.659 174.932 176.600 -0.016 0.000 0.964 89 K CA -1.059 55.229 56.287 0.001 0.000 0.859 89 K CB 1.565 33.994 32.500 -0.119 0.000 1.434 89 K HN 0.258 nan 8.250 nan 0.000 0.410 90 K N 2.047 122.401 120.400 -0.078 0.000 2.450 90 K HA 0.264 4.582 4.320 -0.003 0.000 0.257 90 K C -0.853 175.705 176.600 -0.071 0.000 0.953 90 K CA -0.694 55.547 56.287 -0.075 0.000 0.844 90 K CB 1.351 33.752 32.500 -0.166 0.000 1.103 90 K HN 0.581 nan 8.250 nan 0.000 0.429 91 K N 2.359 122.707 120.400 -0.087 0.000 2.715 91 K HA 0.059 4.377 4.320 -0.003 0.000 0.248 91 K C -0.433 176.195 176.600 0.047 0.000 1.276 91 K CA -0.048 56.202 56.287 -0.060 0.000 1.209 91 K CB 0.294 32.668 32.500 -0.210 0.000 1.509 91 K HN 0.416 nan 8.250 nan 0.000 0.261 95 F N 1.561 121.395 119.950 -0.194 0.000 2.403 95 F HA 0.627 5.152 4.527 -0.003 0.000 0.326 95 F C 0.790 176.680 175.800 0.151 0.000 1.081 95 F CA -0.174 57.786 58.000 -0.067 0.000 1.041 95 F CB 1.295 40.211 39.000 -0.140 0.000 1.234 95 F HN -0.227 nan 8.300 nan 0.000 0.503 96 Q N 1.242 121.291 119.800 0.414 0.000 2.323 96 Q HA 0.292 4.630 4.340 -0.003 0.000 0.271 96 Q C -1.041 175.121 176.000 0.270 0.000 1.048 96 Q CA -1.133 54.872 55.803 0.336 0.000 0.792 96 Q CB 2.654 31.517 28.738 0.207 0.000 1.280 96 Q HN 0.493 nan 8.270 nan 0.000 0.441 97 K N 0.494 120.965 120.400 0.120 0.000 2.511 97 K HA 0.023 4.341 4.320 -0.003 0.000 0.280 97 K C 0.934 177.566 176.600 0.053 0.000 1.008 97 K CA 1.131 57.422 56.287 0.007 0.000 1.050 97 K CB 0.085 32.465 32.500 -0.201 0.000 0.889 97 K HN 0.985 nan 8.250 nan 0.000 0.484 98 G N 2.115 110.958 108.800 0.071 0.000 2.168 98 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.263 98 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.263 98 G C -0.136 174.823 174.900 0.098 0.000 0.977 98 G CA 0.279 45.417 45.100 0.064 0.000 0.659 98 G HN 0.444 nan 8.290 nan 0.000 0.533 99 K N 0.105 120.599 120.400 0.157 0.000 2.156 99 K HA 0.470 4.788 4.320 -0.003 0.000 0.254 99 K C -0.060 176.686 176.600 0.244 0.000 0.950 99 K CA -0.975 55.425 56.287 0.188 0.000 0.849 99 K CB 1.416 34.032 32.500 0.194 0.000 1.100 99 K HN 0.410 nan 8.250 nan 0.000 0.434 100 H N 1.970 121.097 119.070 0.096 0.000 2.732 100 H HA 0.302 4.856 4.556 -0.003 0.000 0.351 100 H C -0.727 174.684 175.328 0.138 0.000 1.090 100 H CA 0.117 56.169 56.048 0.006 0.000 1.431 100 H CB 0.205 29.945 29.762 -0.038 0.000 1.447 100 H HN 0.437 nan 8.280 nan 0.000 0.582 101 F N 0.373 119.996 119.950 -0.545 0.000 2.650 101 F HA 0.580 5.105 4.527 -0.003 0.000 0.320 101 F C -1.377 174.199 175.800 -0.373 0.000 1.091 101 F CA -1.196 56.646 58.000 -0.263 0.000 0.962 101 F CB 1.488 40.566 39.000 0.130 0.000 1.363 101 F HN 0.484 nan 8.300 nan 0.000 0.482 102 E N 1.965 122.269 120.200 0.174 0.000 2.255 102 E HA 0.435 4.783 4.350 -0.003 0.000 0.256 102 E C -1.897 174.752 176.600 0.082 0.000 0.887 102 E CA -0.810 55.644 56.400 0.090 0.000 0.782 102 E CB 2.584 32.336 29.700 0.086 0.000 1.214 102 E HN 0.606 nan 8.360 nan 0.000 0.417 103 L N 4.076 125.367 121.223 0.113 0.000 2.287 103 L HA 0.411 4.749 4.340 -0.003 0.000 0.287 103 L C -1.320 175.332 176.870 -0.363 0.000 1.022 103 L CA -0.681 54.106 54.840 -0.089 0.000 0.814 103 L CB 1.432 43.569 42.059 0.130 0.000 1.217 103 L HN 0.272 nan 8.230 nan 0.000 0.420 104 V N 6.178 125.783 119.914 -0.515 0.000 2.487 104 V HA 0.516 4.634 4.120 -0.003 0.000 0.298 104 V C -0.309 175.553 176.094 -0.386 0.000 1.028 104 V CA -0.373 61.670 62.300 -0.429 0.000 0.860 104 V CB 1.318 32.892 31.823 -0.414 0.000 0.991 104 V HN 0.581 nan 8.190 nan 0.000 0.427 110 E N -0.127 119.890 120.200 -0.303 0.000 2.364 110 E HA 0.080 4.428 4.350 -0.003 0.000 0.196 110 E C 0.420 176.683 176.600 -0.561 0.000 0.990 110 E CA 0.424 56.620 56.400 -0.340 0.000 0.886 110 E CB 0.379 29.861 29.700 -0.364 0.000 0.866 110 E HN 0.602 nan 8.360 nan 0.000 0.493 111 H N -2.933 115.840 119.070 -0.496 0.000 2.917 111 H HA 0.162 4.716 4.556 -0.003 0.000 0.299 111 H C -1.486 173.505 175.328 -0.560 0.000 1.418 111 H CA -0.981 54.544 56.048 -0.873 0.000 1.138 111 H CB 0.140 29.609 29.762 -0.489 0.000 1.830 111 H HN -0.185 nan 8.280 nan 0.000 0.514 112 Y N 0.992 121.180 120.300 -0.187 0.000 2.313 112 Y HA 0.289 4.837 4.550 -0.003 0.000 0.332 112 Y C 0.696 176.648 175.900 0.087 0.000 1.071 112 Y CA -0.335 57.769 58.100 0.006 0.000 1.169 112 Y CB 1.402 39.783 38.460 -0.131 0.000 1.192 112 Y HN 0.367 nan 8.280 nan 0.000 0.487 113 K N 2.974 123.560 120.400 0.311 0.000 2.235 113 K HA 0.616 4.934 4.320 -0.003 0.000 0.266 113 K C -1.599 175.119 176.600 0.198 0.000 0.980 113 K CA -0.563 55.829 56.287 0.175 0.000 0.849 113 K CB 0.912 33.488 32.500 0.128 0.000 1.098 113 K HN 0.510 nan 8.250 nan 0.000 0.445 114 V N 4.697 124.714 119.914 0.171 0.000 2.394 114 V HA 0.359 4.477 4.120 -0.003 0.000 0.282 114 V C -0.577 175.541 176.094 0.039 0.000 1.031 114 V CA -0.825 61.504 62.300 0.048 0.000 0.881 114 V CB 1.554 33.508 31.823 0.219 0.000 0.982 114 V HN 0.507 nan 8.190 nan 0.000 0.451 115 V N 5.478 125.321 119.914 -0.117 0.000 2.483 115 V HA 0.454 4.572 4.120 -0.003 0.000 0.297 115 V C -0.385 175.604 176.094 -0.174 0.000 1.027 115 V CA -0.598 61.658 62.300 -0.074 0.000 0.855 115 V CB 1.981 33.765 31.823 -0.066 0.000 0.995 115 V HN 0.597 nan 8.190 nan 0.000 0.424 116 V N 5.001 124.821 119.914 -0.157 0.000 2.357 116 V HA 0.467 4.585 4.120 -0.003 0.000 0.284 116 V C 0.504 176.514 176.094 -0.139 0.000 1.018 116 V CA -0.723 61.432 62.300 -0.241 0.000 0.841 116 V CB 1.212 32.711 31.823 -0.540 0.000 0.991 116 V HN 0.989 nan 8.190 nan 0.000 0.437 117 N N 4.170 122.828 118.700 -0.070 0.000 2.721 117 N HA -0.227 4.511 4.740 -0.003 0.000 0.249 117 N C 1.199 176.709 175.510 0.001 0.000 1.072 117 N CA 1.480 54.526 53.050 -0.005 0.000 0.710 117 N CB -1.120 37.372 38.487 0.009 0.000 0.993 117 N HN 1.514 nan 8.380 nan 0.000 0.547 118 G N -1.227 107.565 108.800 -0.014 0.000 2.225 118 G HA2 -0.337 3.621 3.960 -0.003 0.000 0.254 118 G HA3 -0.337 3.621 3.960 -0.003 0.000 0.254 118 G C -0.077 174.827 174.900 0.007 0.000 0.988 118 G CA 0.359 45.464 45.100 0.007 0.000 0.625 118 G HN 0.592 nan 8.290 nan 0.000 0.527 119 N N 1.245 119.945 118.700 -0.000 0.000 2.426 119 N HA 0.515 5.253 4.740 -0.003 0.000 0.257 119 N C -0.036 175.507 175.510 0.054 0.000 1.002 119 N CA -0.154 52.911 53.050 0.025 0.000 0.942 119 N CB 1.252 39.756 38.487 0.028 0.000 1.112 119 N HN 0.161 nan 8.380 nan 0.000 0.499 120 S N 1.787 117.520 115.700 0.055 0.000 2.563 120 S HA -0.051 4.417 4.470 -0.003 0.000 0.294 120 S C 0.175 174.866 174.600 0.152 0.000 1.279 120 S CA 0.003 58.244 58.200 0.069 0.000 1.069 120 S CB 0.204 63.419 63.200 0.025 0.000 0.828 120 S HN 0.531 nan 8.310 nan 0.000 0.497 121 F N 2.603 122.560 119.950 0.012 0.000 2.549 121 F HA 0.458 4.983 4.527 -0.003 0.000 0.275 121 F C -0.137 175.788 175.800 0.208 0.000 0.990 121 F CA 0.018 58.068 58.000 0.083 0.000 1.274 121 F CB 0.332 39.379 39.000 0.079 0.000 1.064 121 F HN 0.611 nan 8.300 nan 0.000 0.715 122 Y N 0.515 120.771 120.300 -0.072 0.000 2.677 122 Y HA 0.401 4.949 4.550 -0.003 0.000 0.334 122 Y C -1.582 174.197 175.900 -0.201 0.000 1.196 122 Y CA -1.537 56.413 58.100 -0.250 0.000 1.059 122 Y CB 1.204 39.465 38.460 -0.330 0.000 1.315 122 Y HN -0.054 nan 8.280 nan 0.000 0.455 123 E N 3.382 123.054 120.200 -0.879 0.000 2.279 123 E HA 0.153 4.501 4.350 -0.003 0.000 0.252 123 E C -2.127 174.025 176.600 -0.746 0.000 0.894 123 E CA -0.755 55.196 56.400 -0.748 0.000 0.785 123 E CB 2.095 31.175 29.700 -1.032 0.000 1.237 123 E HN 0.468 nan 8.360 nan 0.000 0.418 124 Y N 2.005 122.009 120.300 -0.495 0.000 2.385 124 Y HA 0.391 4.939 4.550 -0.003 0.000 0.341 124 Y C 0.538 176.235 175.900 -0.339 0.000 0.965 124 Y CA -0.572 57.285 58.100 -0.405 0.000 1.180 124 Y CB 1.008 39.113 38.460 -0.592 0.000 1.139 124 Y HN 0.607 nan 8.280 nan 0.000 0.502 125 G N 4.981 113.417 108.800 -0.607 0.000 2.432 125 G HA2 0.006 3.964 3.960 -0.003 0.000 0.239 125 G HA3 0.006 3.964 3.960 -0.003 0.000 0.239 125 G C -0.553 174.026 174.900 -0.534 0.000 1.291 125 G CA -0.475 44.322 45.100 -0.504 0.000 0.863 125 G HN 0.748 nan 8.290 nan 0.000 0.560 126 H N 1.263 120.223 119.070 -0.183 0.000 2.886 126 H HA 0.147 4.701 4.556 -0.003 0.000 0.329 126 H C 1.047 176.339 175.328 -0.060 0.000 1.044 126 H CA 0.350 56.344 56.048 -0.091 0.000 1.456 126 H CB 1.401 31.082 29.762 -0.134 0.000 1.464 126 H HN 0.615 nan 8.280 nan 0.000 0.573 127 R N 1.467 122.069 120.500 0.170 0.000 2.310 127 R HA 0.159 4.497 4.340 -0.003 0.000 0.199 127 R C -0.177 176.202 176.300 0.132 0.000 0.891 127 R CA -0.130 56.041 56.100 0.119 0.000 1.060 127 R CB 0.692 31.081 30.300 0.148 0.000 1.188 127 R HN 0.173 nan 8.270 nan 0.000 0.607 128 L N 1.884 123.216 121.223 0.182 0.000 2.334 128 L HA 0.432 4.770 4.340 -0.003 0.000 0.276 128 L C -2.374 174.548 176.870 0.087 0.000 1.014 128 L CA -2.298 52.622 54.840 0.133 0.000 0.815 128 L CB 1.382 43.541 42.059 0.166 0.000 1.268 128 L HN -0.172 nan 8.230 nan 0.000 0.428 129 P HA 0.018 nan 4.420 nan 0.000 0.264 129 P C 0.991 178.257 177.300 -0.056 0.000 1.193 129 P CA -0.119 62.955 63.100 -0.044 0.000 0.763 129 P CB 0.605 32.289 31.700 -0.027 0.000 0.810 130 V N 2.194 121.985 119.914 -0.204 0.000 2.324 130 V HA -0.275 3.843 4.120 -0.003 0.000 0.250 130 V C 1.312 177.385 176.094 -0.034 0.000 1.060 130 V CA 1.870 64.058 62.300 -0.186 0.000 1.042 130 V CB -0.799 30.786 31.823 -0.398 0.000 0.650 130 V HN 0.674 nan 8.190 nan 0.000 0.450 134 T N -0.900 113.730 114.554 0.127 0.000 2.959 134 T HA 0.357 4.705 4.350 -0.003 0.000 0.254 134 T C 0.270 174.858 174.700 -0.187 0.000 1.003 134 T CA 0.473 62.582 62.100 0.016 0.000 0.950 134 T CB 0.283 69.232 68.868 0.135 0.000 1.090 134 T HN 0.665 nan 8.240 nan 0.000 0.503 135 H N -0.235 118.841 119.070 0.011 0.000 2.851 135 H HA 0.727 5.281 4.556 -0.004 0.000 0.372 135 H C -1.689 173.613 175.328 -0.044 0.000 1.158 135 H CA -0.930 55.108 56.048 -0.017 0.000 1.159 135 H CB 1.842 31.586 29.762 -0.030 0.000 1.757 135 H HN 0.095 nan 8.280 nan 0.000 0.546 136 L N 2.070 123.314 121.223 0.035 0.000 2.305 136 L HA 0.376 4.714 4.340 -0.003 0.000 0.284 136 L C -0.825 176.001 176.870 -0.074 0.000 1.013 136 L CA -0.214 54.554 54.840 -0.120 0.000 0.819 136 L CB 1.102 43.103 42.059 -0.097 0.000 1.227 136 L HN 0.552 nan 8.230 nan 0.000 0.417 137 Q N 4.095 123.855 119.800 -0.067 0.000 2.333 137 Q HA 0.604 4.942 4.340 -0.003 0.000 0.267 137 Q C -1.856 174.139 176.000 -0.009 0.000 1.012 137 Q CA -0.607 55.191 55.803 -0.010 0.000 0.824 137 Q CB 2.250 31.020 28.738 0.054 0.000 1.290 137 Q HN 0.525 nan 8.270 nan 0.000 0.449 138 V N 3.298 123.212 119.914 -0.001 0.000 2.656 138 V HA 0.554 4.672 4.120 -0.003 0.000 0.307 138 V C -0.879 175.142 176.094 -0.121 0.000 1.051 138 V CA -0.663 61.602 62.300 -0.058 0.000 0.893 138 V CB 2.126 33.964 31.823 0.025 0.000 0.999 138 V HN 0.837 nan 8.190 nan 0.000 0.426 139 D N 1.320 121.532 120.400 -0.314 0.000 2.685 139 D HA 0.697 5.335 4.640 -0.003 0.000 0.236 139 D C -0.241 175.970 176.300 -0.148 0.000 1.233 139 D CA 1.036 54.910 54.000 -0.210 0.000 0.760 139 D CB 2.165 42.893 40.800 -0.119 0.000 1.410 139 D HN 1.057 nan 8.370 nan 0.000 0.439 140 G N 1.133 109.932 108.800 -0.002 0.000 2.315 140 G HA2 0.054 4.012 3.960 -0.003 0.000 0.296 140 G HA3 0.054 4.012 3.960 -0.003 0.000 0.296 140 G C -1.386 173.549 174.900 0.058 0.000 1.289 140 G CA -0.569 44.588 45.100 0.094 0.000 0.996 140 G HN 0.451 nan 8.290 nan 0.000 0.487 141 D N 1.985 122.450 120.400 0.108 0.000 2.671 141 D HA 0.393 5.031 4.640 -0.003 0.000 0.228 141 D C 0.700 177.013 176.300 0.022 0.000 1.102 141 D CA 0.641 54.683 54.000 0.069 0.000 1.044 141 D CB -0.071 40.788 40.800 0.099 0.000 1.113 141 D HN 0.730 nan 8.370 nan 0.000 0.480 142 L N -2.460 118.718 121.223 -0.076 0.000 2.720 142 L HA 0.586 4.923 4.340 -0.003 0.000 0.261 142 L C -0.956 175.832 176.870 -0.137 0.000 1.046 142 L CA -0.878 53.871 54.840 -0.151 0.000 0.886 142 L CB 1.411 43.202 42.059 -0.446 0.000 1.493 142 L HN -0.209 nan 8.230 nan 0.000 0.407 143 E N 1.404 121.522 120.200 -0.136 0.000 2.145 143 E HA 0.526 4.874 4.350 -0.003 0.000 0.270 143 E C -1.143 175.342 176.600 -0.192 0.000 0.906 143 E CA -0.804 55.516 56.400 -0.133 0.000 0.761 143 E CB 2.573 32.216 29.700 -0.095 0.000 1.116 143 E HN 0.481 nan 8.360 nan 0.000 0.408 144 L N 3.454 124.562 121.223 -0.193 0.000 2.290 144 L HA 0.109 4.447 4.340 -0.003 0.000 0.284 144 L C 0.885 177.624 176.870 -0.218 0.000 1.078 144 L CA 0.708 55.412 54.840 -0.226 0.000 0.815 144 L CB 1.186 43.103 42.059 -0.237 0.000 1.162 144 L HN 0.636 nan 8.230 nan 0.000 0.435 145 Q N 2.736 122.413 119.800 -0.204 0.000 2.304 145 Q HA 0.202 4.540 4.340 -0.003 0.000 0.204 145 Q C -0.395 175.502 176.000 -0.172 0.000 0.936 145 Q CA 0.717 56.428 55.803 -0.153 0.000 0.878 145 Q CB 0.499 29.180 28.738 -0.094 0.000 0.983 145 Q HN 0.843 nan 8.270 nan 0.000 0.516 146 S N -1.124 114.465 115.700 -0.185 0.000 2.597 146 S HA 0.474 4.942 4.470 -0.003 0.000 0.274 146 S C -1.162 173.339 174.600 -0.164 0.000 1.132 146 S CA -0.999 57.070 58.200 -0.219 0.000 0.835 146 S CB 0.762 63.846 63.200 -0.194 0.000 1.092 146 S HN 0.202 nan 8.310 nan 0.000 0.457 147 I N 1.833 122.280 120.570 -0.204 0.000 2.468 147 I HA 0.441 4.609 4.170 -0.003 0.000 0.285 147 I C -0.778 175.116 176.117 -0.372 0.000 1.039 147 I CA -0.520 60.661 61.300 -0.198 0.000 1.074 147 I CB 1.862 39.795 38.000 -0.112 0.000 1.228 147 I HN 0.707 nan 8.210 nan 0.000 0.436 148 N N 5.050 123.541 118.700 -0.347 0.000 2.272 148 N HA 0.652 5.390 4.740 -0.003 0.000 0.305 148 N C -1.473 173.782 175.510 -0.426 0.000 1.103 148 N CA -0.649 52.183 53.050 -0.363 0.000 0.791 148 N CB 2.261 40.663 38.487 -0.143 0.000 1.356 148 N HN 0.199 nan 8.380 nan 0.000 0.486 149 F N 1.171 121.180 119.950 0.099 0.000 2.507 149 F HA 0.605 5.131 4.527 -0.003 0.000 0.327 149 F C -0.096 175.760 175.800 0.094 0.000 1.068 149 F CA -0.636 57.431 58.000 0.113 0.000 0.965 149 F CB 1.120 40.170 39.000 0.083 0.000 1.192 149 F HN 0.058 nan 8.300 nan 0.000 0.476 150 L N 1.124 122.530 121.223 0.304 0.000 2.445 150 L HA 0.784 5.122 4.340 -0.003 0.000 0.262 150 L C 0.009 176.966 176.870 0.145 0.000 0.974 150 L CA -0.705 54.241 54.840 0.177 0.000 0.822 150 L CB 2.072 44.231 42.059 0.167 0.000 1.339 150 L HN 0.866 nan 8.230 nan 0.000 0.409 151 G N 1.362 110.203 108.800 0.068 0.000 2.795 151 G HA2 0.340 4.298 3.960 -0.003 0.000 0.664 151 G HA3 0.340 4.298 3.960 -0.003 0.000 0.664 151 G C 0.103 175.018 174.900 0.025 0.000 1.381 151 G CA -0.226 44.899 45.100 0.041 0.000 0.853 151 G HN 1.593 nan 8.290 nan 0.000 0.545 152 G N -1.075 107.730 108.800 0.007 0.000 2.698 152 G HA2 0.251 4.209 3.960 -0.003 0.000 0.233 152 G HA3 0.251 4.209 3.960 -0.003 0.000 0.233 152 G C -0.081 174.805 174.900 -0.023 0.000 1.352 152 G CA 0.878 45.974 45.100 -0.006 0.000 0.879 152 G HN 1.633 nan 8.290 nan 0.000 0.567 153 Q N 1.115 120.902 119.800 -0.022 0.000 2.368 153 Q HA 0.414 4.752 4.340 -0.003 0.000 0.256 153 Q C -0.945 175.046 176.000 -0.015 0.000 0.980 153 Q CA -1.674 54.119 55.803 -0.016 0.000 0.887 153 Q CB 1.532 30.265 28.738 -0.008 0.000 1.221 153 Q HN 0.417 nan 8.270 nan 0.000 0.458 154 P HA -0.059 nan 4.420 nan 0.000 0.234 154 P C 0.553 177.881 177.300 0.048 0.000 1.167 154 P CA 1.090 64.209 63.100 0.033 0.000 0.763 154 P CB 0.347 32.092 31.700 0.076 0.000 0.835 155 A N 1.401 124.245 122.820 0.040 0.000 5.195 155 A HA -0.335 3.983 4.320 -0.003 0.000 0.339 155 A C 2.025 179.642 177.584 0.055 0.000 1.740 155 A CA 2.584 54.642 52.037 0.035 0.000 0.704 155 A CB -2.317 16.686 19.000 0.005 0.000 1.441 155 A HN 0.397 nan 8.150 nan 0.000 0.397 156 A N -0.507 122.339 122.820 0.043 0.000 2.218 156 A HA 0.586 4.904 4.320 -0.003 0.000 0.209 156 A C 1.324 178.953 177.584 0.075 0.000 1.168 156 A CA 1.567 53.634 52.037 0.051 0.000 0.804 156 A CB -0.923 18.098 19.000 0.034 0.000 0.834 156 A HN 2.400 nan 8.150 nan 0.000 0.482 157 A N 2.150 125.030 122.820 0.100 0.000 2.404 157 A HA 0.537 4.855 4.320 -0.003 0.000 0.273 157 A C -1.988 175.710 177.584 0.191 0.000 1.144 157 A CA -1.204 50.918 52.037 0.141 0.000 0.806 157 A CB -0.194 18.902 19.000 0.160 0.000 1.080 157 A HN 0.342 nan 8.150 nan 0.000 0.509 158 P HA 0.466 nan 4.420 nan 0.000 0.276 158 P C -1.121 176.290 177.300 0.185 0.000 1.244 158 P CA 0.196 63.347 63.100 0.085 0.000 0.801 158 P CB 0.624 32.337 31.700 0.022 0.000 1.006 159 Y N 0.000 120.336 120.300 0.059 0.000 2.660 159 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 159 Y CA 0.000 58.137 58.100 0.062 0.000 1.940 159 Y CB 0.000 38.499 38.460 0.064 0.000 1.050 159 Y HN 0.000 nan 8.280 nan 0.000 0.758