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 3dwq_1_D DATA FIRST_RESID 1 DATA SEQUENCE EWTGDARDGM FSGVVITQFH TGQIDNKPYF cIEGKQSAGS SISAcSMKNS DATA SEQUENCE SVWGASFSTL YNQALYFYTT GQPVRIYYEP GVWTYPPFVK ALTSNALVGL DATA SEQUENCE STcTTSTEcF GPDRKKN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.716 176.600 0.194 0.000 1.382 1 E CA 0.000 56.407 56.400 0.012 0.000 0.976 1 E CB 0.000 29.552 29.700 -0.246 0.000 0.812 2 W N 2.171 123.536 121.300 0.109 0.000 3.363 2 W HA 0.487 5.148 4.660 0.002 0.000 0.306 2 W C 0.298 176.993 176.519 0.295 0.000 1.253 2 W CA 0.045 57.496 57.345 0.177 0.000 1.195 2 W CB 1.245 30.745 29.460 0.066 0.000 1.366 2 W HN 0.504 nan 8.180 nan 0.000 0.551 3 T N 2.286 116.722 114.554 -0.198 0.000 2.737 3 T HA -0.087 4.264 4.350 0.002 0.000 0.269 3 T C 1.390 175.519 174.700 -0.951 0.000 1.040 3 T CA 2.281 64.028 62.100 -0.588 0.000 1.142 3 T CB -0.460 68.028 68.868 -0.635 0.000 0.861 3 T HN 0.632 nan 8.240 nan 0.000 0.456 4 G N 1.422 109.013 108.800 -2.014 0.000 3.314 4 G HA2 0.114 4.075 3.960 0.002 0.000 0.238 4 G HA3 0.114 4.075 3.960 0.002 0.000 0.238 4 G C -0.253 174.141 174.900 -0.844 0.000 1.184 4 G CA -0.374 43.705 45.100 -1.702 0.000 0.806 4 G HN 0.294 nan 8.290 nan 0.000 0.536 5 D N 0.913 121.084 120.400 -0.381 0.000 2.423 5 D HA 0.267 4.908 4.640 0.002 0.000 0.238 5 D C 0.803 177.070 176.300 -0.054 0.000 1.142 5 D CA 0.195 54.182 54.000 -0.022 0.000 0.884 5 D CB 1.307 42.157 40.800 0.083 0.000 1.199 5 D HN 0.129 nan 8.370 nan 0.000 0.438 6 A N 3.991 126.815 122.820 0.006 0.000 3.030 6 A HA 0.178 4.499 4.320 0.002 0.000 0.273 6 A C 0.470 178.044 177.584 -0.017 0.000 1.841 6 A CA 0.208 52.240 52.037 -0.008 0.000 1.479 6 A CB -0.428 18.582 19.000 0.017 0.000 1.048 6 A HN 0.395 nan 8.150 nan 0.000 0.612 7 R N 0.169 120.641 120.500 -0.047 0.000 2.817 7 R HA 0.315 4.656 4.340 0.002 0.000 0.268 7 R C -1.517 174.716 176.300 -0.112 0.000 1.027 7 R CA -1.136 54.930 56.100 -0.056 0.000 0.928 7 R CB 1.038 31.318 30.300 -0.034 0.000 1.228 7 R HN 0.379 nan 8.270 nan 0.000 0.469 8 D N 0.359 120.684 120.400 -0.125 0.000 2.417 8 D HA 0.392 5.033 4.640 0.002 0.000 0.250 8 D C 0.139 176.175 176.300 -0.439 0.000 1.166 8 D CA 1.033 54.899 54.000 -0.222 0.000 0.881 8 D CB 1.465 42.191 40.800 -0.123 0.000 1.164 8 D HN 0.661 nan 8.370 nan 0.000 0.467 9 G N 0.534 108.867 108.800 -0.779 0.000 2.490 9 G HA2 0.593 4.554 3.960 0.002 0.000 0.308 9 G HA3 0.593 4.554 3.960 0.002 0.000 0.308 9 G C -1.481 173.066 174.900 -0.588 0.000 1.286 9 G CA -0.730 43.996 45.100 -0.623 0.000 0.825 9 G HN 0.470 nan 8.290 nan 0.000 0.479 10 M N -1.362 118.163 119.600 -0.124 0.000 2.465 10 M HA 0.762 5.243 4.480 0.002 0.000 0.284 10 M C -2.101 174.417 176.300 0.363 0.000 1.212 10 M CA -0.708 54.614 55.300 0.037 0.000 0.910 10 M CB 2.464 34.890 32.600 -0.291 0.000 1.725 10 M HN 0.343 nan 8.290 nan 0.000 0.477 11 F N 1.149 121.103 119.950 0.006 0.000 2.449 11 F HA 0.613 5.140 4.527 0.000 0.000 0.342 11 F C -0.142 175.601 175.800 -0.095 0.000 1.127 11 F CA -0.719 57.266 58.000 -0.026 0.000 0.975 11 F CB 2.400 41.392 39.000 -0.014 0.000 1.146 11 F HN 0.707 nan 8.300 nan 0.000 0.444 12 S N 1.382 117.063 115.700 -0.033 0.000 2.617 12 S HA 0.553 5.024 4.470 0.002 0.000 0.283 12 S C 0.521 175.099 174.600 -0.037 0.000 1.189 12 S CA -0.055 58.108 58.200 -0.062 0.000 1.036 12 S CB 1.542 64.686 63.200 -0.094 0.000 1.014 12 S HN 1.069 nan 8.310 nan 0.000 0.522 13 G N 0.533 109.311 108.800 -0.037 0.000 2.246 13 G HA2 -0.196 3.765 3.960 0.002 0.000 0.273 13 G HA3 -0.196 3.765 3.960 0.002 0.000 0.273 13 G C 0.044 174.940 174.900 -0.006 0.000 1.055 13 G CA 0.297 45.380 45.100 -0.030 0.000 0.851 13 G HN 1.333 nan 8.290 nan 0.000 0.500 14 V N -2.291 117.629 119.914 0.010 0.000 2.539 14 V HA 0.839 4.960 4.120 0.002 0.000 0.292 14 V C 0.508 176.612 176.094 0.017 0.000 1.045 14 V CA -1.050 61.273 62.300 0.040 0.000 0.945 14 V CB 2.164 34.039 31.823 0.087 0.000 0.993 14 V HN 0.546 nan 8.190 nan 0.000 0.464 15 V N 6.283 126.217 119.914 0.033 0.000 2.407 15 V HA 0.395 4.516 4.120 0.002 0.000 0.278 15 V C 0.400 176.548 176.094 0.091 0.000 1.037 15 V CA -0.442 61.882 62.300 0.040 0.000 0.900 15 V CB 1.254 33.091 31.823 0.022 0.000 0.983 15 V HN 0.826 nan 8.190 nan 0.000 0.459 16 I N 5.318 125.975 120.570 0.146 0.000 2.494 16 I HA 0.066 4.237 4.170 0.002 0.000 0.289 16 I C 1.494 177.812 176.117 0.336 0.000 1.106 16 I CA 0.391 61.842 61.300 0.251 0.000 1.369 16 I CB 0.882 39.098 38.000 0.361 0.000 1.410 16 I HN 0.868 nan 8.210 nan 0.000 0.523 17 T N 1.688 116.410 114.554 0.280 0.000 3.000 17 T HA 0.202 4.553 4.350 0.002 0.000 0.248 17 T C 0.622 175.543 174.700 0.368 0.000 1.034 17 T CA -0.042 62.228 62.100 0.284 0.000 1.060 17 T CB 0.320 69.276 68.868 0.146 0.000 0.983 17 T HN 0.546 nan 8.240 nan 0.000 0.482 18 Q N -0.151 119.799 119.800 0.250 0.000 2.372 18 Q HA 0.672 5.013 4.340 0.002 0.000 0.273 18 Q C -2.144 173.909 176.000 0.088 0.000 1.078 18 Q CA -0.824 55.068 55.803 0.149 0.000 0.806 18 Q CB 2.904 31.696 28.738 0.090 0.000 1.332 18 Q HN 0.354 nan 8.270 nan 0.000 0.435 19 F N 1.209 121.079 119.950 -0.133 0.000 2.561 19 F HA 0.403 4.932 4.527 0.003 0.000 0.313 19 F C -1.071 174.755 175.800 0.043 0.000 1.126 19 F CA -0.503 57.426 58.000 -0.117 0.000 0.918 19 F CB 1.651 40.383 39.000 -0.446 0.000 1.199 19 F HN 0.675 nan 8.300 nan 0.000 0.444 20 H N 2.293 121.381 119.070 0.030 0.000 2.771 20 H HA 0.561 5.118 4.556 0.002 0.000 0.361 20 H C -1.493 173.906 175.328 0.119 0.000 1.108 20 H CA -0.284 55.821 56.048 0.096 0.000 1.201 20 H CB 2.179 31.959 29.762 0.030 0.000 1.681 20 H HN 0.585 nan 8.280 nan 0.000 0.534 21 T N 2.971 117.186 114.554 -0.564 0.000 2.900 21 T HA 0.731 5.082 4.350 0.002 0.000 0.295 21 T C -0.390 173.748 174.700 -0.936 0.000 1.044 21 T CA 0.199 61.940 62.100 -0.599 0.000 0.995 21 T CB 1.102 69.933 68.868 -0.062 0.000 1.072 21 T HN 0.981 nan 8.240 nan 0.000 0.473 22 G N 1.723 109.868 108.800 -1.091 0.000 2.677 22 G HA2 0.589 4.550 3.960 0.002 0.000 0.283 22 G HA3 0.589 4.550 3.960 0.002 0.000 0.283 22 G C -1.816 172.735 174.900 -0.582 0.000 1.221 22 G CA -0.465 44.204 45.100 -0.718 0.000 0.851 22 G HN 0.778 nan 8.290 nan 0.000 0.504 23 Q N -0.707 119.040 119.800 -0.088 0.000 2.340 23 Q HA 0.687 5.028 4.340 0.002 0.000 0.276 23 Q C -2.098 174.075 176.000 0.288 0.000 1.048 23 Q CA -0.759 55.111 55.803 0.112 0.000 0.832 23 Q CB 2.751 31.492 28.738 0.006 0.000 1.373 23 Q HN 0.672 nan 8.270 nan 0.000 0.409 24 I N 3.095 123.790 120.570 0.209 0.000 2.571 24 I HA 0.259 4.430 4.170 0.002 0.000 0.289 24 I C -1.251 174.823 176.117 -0.073 0.000 1.115 24 I CA -0.107 61.217 61.300 0.040 0.000 1.045 24 I CB 1.705 39.672 38.000 -0.054 0.000 1.238 24 I HN 0.883 nan 8.210 nan 0.000 0.424 25 D N 5.304 125.647 120.400 -0.096 0.000 2.689 25 D HA -0.260 4.381 4.640 0.002 0.000 0.237 25 D C 0.500 176.755 176.300 -0.076 0.000 1.148 25 D CA 1.627 55.563 54.000 -0.105 0.000 0.656 25 D CB -0.767 39.945 40.800 -0.147 0.000 1.050 25 D HN 0.892 nan 8.370 nan 0.000 0.426 26 N N -1.269 117.398 118.700 -0.055 0.000 2.828 26 N HA -0.223 4.518 4.740 0.002 0.000 0.248 26 N C -1.214 174.256 175.510 -0.066 0.000 1.044 26 N CA 1.459 54.478 53.050 -0.051 0.000 0.851 26 N CB -0.143 38.316 38.487 -0.047 0.000 1.136 26 N HN 0.373 nan 8.380 nan 0.000 0.572 27 K N 0.471 120.827 120.400 -0.073 0.000 2.358 27 K HA 0.484 4.805 4.320 0.002 0.000 0.260 27 K C -2.592 173.952 176.600 -0.092 0.000 0.956 27 K CA -1.777 54.443 56.287 -0.112 0.000 0.834 27 K CB 1.522 33.943 32.500 -0.132 0.000 1.102 27 K HN 0.048 nan 8.250 nan 0.000 0.431 28 P HA 0.084 nan 4.420 nan 0.000 0.271 28 P C -1.008 176.160 177.300 -0.220 0.000 1.216 28 P CA 0.054 63.033 63.100 -0.202 0.000 0.776 28 P CB 0.172 31.726 31.700 -0.244 0.000 0.881 29 Y N 1.358 121.628 120.300 -0.049 0.000 2.615 29 Y HA 0.809 5.360 4.550 0.003 0.000 0.341 29 Y C -1.387 174.722 175.900 0.348 0.000 1.089 29 Y CA -1.823 56.346 58.100 0.115 0.000 1.049 29 Y CB 1.150 39.566 38.460 -0.074 0.000 1.296 29 Y HN 0.393 nan 8.280 nan 0.000 0.470 30 F N -0.489 119.696 119.950 0.391 0.000 2.613 30 F HA 0.888 5.417 4.527 0.003 0.000 0.314 30 F C -1.706 174.192 175.800 0.164 0.000 1.075 30 F CA -1.485 56.590 58.000 0.125 0.000 0.945 30 F CB 1.511 40.586 39.000 0.125 0.000 1.310 30 F HN 0.753 nan 8.300 nan 0.000 0.467 31 c N 3.097 121.693 118.600 -0.006 0.000 2.712 31 c HA 0.845 5.416 4.570 0.002 0.000 0.308 31 c C -0.187 173.798 174.090 -0.175 0.000 1.201 31 c CA -0.957 55.308 56.329 -0.106 0.000 1.554 31 c CB 1.222 43.771 42.510 0.065 0.000 2.117 31 c HN 0.905 nan 8.230 nan 0.000 0.480 32 I N -0.497 119.986 120.570 -0.145 0.000 2.892 32 I HA 0.740 4.911 4.170 0.002 0.000 0.306 32 I C -0.702 175.391 176.117 -0.041 0.000 1.078 32 I CA -0.371 60.872 61.300 -0.096 0.000 1.032 32 I CB 1.863 39.866 38.000 0.005 0.000 1.229 32 I HN 0.499 nan 8.210 nan 0.000 0.435 33 E N 2.531 122.733 120.200 0.004 0.000 2.234 33 E HA 0.628 4.979 4.350 0.002 0.000 0.266 33 E C -1.290 175.334 176.600 0.041 0.000 0.877 33 E CA -0.665 55.731 56.400 -0.007 0.000 0.758 33 E CB 2.379 32.073 29.700 -0.010 0.000 1.170 33 E HN 1.000 nan 8.360 nan 0.000 0.415 34 G N 3.303 112.108 108.800 0.008 0.000 2.542 34 G HA2 0.452 4.413 3.960 0.002 0.000 0.311 34 G HA3 0.452 4.413 3.960 0.002 0.000 0.311 34 G C -0.828 174.094 174.900 0.038 0.000 1.298 34 G CA -0.533 44.593 45.100 0.044 0.000 0.973 34 G HN 0.220 nan 8.290 nan 0.000 0.487 35 K N 1.571 122.005 120.400 0.057 0.000 2.182 35 K HA 0.343 4.663 4.320 0.002 0.000 0.262 35 K C 0.003 176.642 176.600 0.066 0.000 0.957 35 K CA -0.448 55.874 56.287 0.059 0.000 0.842 35 K CB 2.662 35.188 32.500 0.044 0.000 1.099 35 K HN 0.616 nan 8.250 nan 0.000 0.438 36 Q N 0.155 120.003 119.800 0.081 0.000 2.249 36 Q HA 0.178 4.519 4.340 0.002 0.000 0.226 36 Q C 1.132 177.145 176.000 0.023 0.000 0.983 36 Q CA -0.265 55.568 55.803 0.051 0.000 0.930 36 Q CB 1.035 29.800 28.738 0.046 0.000 1.193 36 Q HN 0.550 nan 8.270 nan 0.000 0.508 37 S N 0.647 116.349 115.700 0.004 0.000 2.372 37 S HA -0.273 4.198 4.470 0.002 0.000 0.227 37 S C 1.640 176.239 174.600 -0.002 0.000 1.044 37 S CA 1.655 59.853 58.200 -0.002 0.000 1.050 37 S CB -0.338 62.855 63.200 -0.012 0.000 0.901 37 S HN 0.733 nan 8.310 nan 0.000 0.447 38 A N -0.069 122.747 122.820 -0.006 0.000 2.168 38 A HA 0.397 4.718 4.320 0.002 0.000 0.215 38 A C 1.802 179.389 177.584 0.006 0.000 1.152 38 A CA 1.354 53.388 52.037 -0.005 0.000 0.716 38 A CB -0.721 18.269 19.000 -0.016 0.000 0.794 38 A HN 1.003 nan 8.150 nan 0.000 0.465 39 G N -1.793 107.017 108.800 0.017 0.000 2.201 39 G HA2 -0.190 3.771 3.960 0.002 0.000 0.212 39 G HA3 -0.190 3.771 3.960 0.002 0.000 0.212 39 G C 0.434 175.359 174.900 0.041 0.000 0.994 39 G CA 0.259 45.374 45.100 0.024 0.000 0.644 39 G HN 0.591 nan 8.290 nan 0.000 0.508 40 S N 0.314 116.048 115.700 0.058 0.000 2.560 40 S HA 0.508 4.979 4.470 0.002 0.000 0.284 40 S C 0.537 175.228 174.600 0.153 0.000 1.327 40 S CA 0.940 59.209 58.200 0.114 0.000 1.055 40 S CB 1.307 64.587 63.200 0.133 0.000 0.868 40 S HN 0.990 nan 8.310 nan 0.000 0.506 41 S N 2.047 117.821 115.700 0.122 0.000 2.503 41 S HA 0.752 5.223 4.470 0.002 0.000 0.301 41 S C -0.975 173.528 174.600 -0.161 0.000 1.087 41 S CA -0.768 57.439 58.200 0.012 0.000 1.042 41 S CB 0.802 63.989 63.200 -0.022 0.000 1.043 41 S HN 0.559 nan 8.310 nan 0.000 0.489 42 I N 3.026 123.429 120.570 -0.278 0.000 2.569 42 I HA 0.571 4.742 4.170 0.002 0.000 0.290 42 I C -0.907 175.004 176.117 -0.344 0.000 1.088 42 I CA 0.214 61.172 61.300 -0.572 0.000 1.047 42 I CB 2.127 39.515 38.000 -1.021 0.000 1.237 42 I HN 0.588 nan 8.210 nan 0.000 0.421 43 S N 5.478 120.970 115.700 -0.346 0.000 2.501 43 S HA 0.983 5.454 4.470 0.002 0.000 0.301 43 S C -0.865 173.612 174.600 -0.205 0.000 1.096 43 S CA -0.489 57.584 58.200 -0.212 0.000 1.063 43 S CB 1.698 64.806 63.200 -0.153 0.000 1.042 43 S HN 0.890 nan 8.310 nan 0.000 0.494 44 A N 1.402 124.158 122.820 -0.107 0.000 2.517 44 A HA 0.679 5.000 4.320 0.002 0.000 0.297 44 A C -1.031 176.543 177.584 -0.017 0.000 1.050 44 A CA -0.589 51.431 52.037 -0.027 0.000 0.694 44 A CB 0.700 19.684 19.000 -0.026 0.000 1.277 44 A HN 0.820 nan 8.150 nan 0.000 0.400 45 c N 0.750 119.434 118.600 0.140 0.000 2.493 45 c HA 0.886 5.457 4.570 0.002 0.000 0.326 45 c C 0.662 174.824 174.090 0.121 0.000 1.200 45 c CA -0.556 55.796 56.329 0.039 0.000 1.739 45 c CB 1.447 44.011 42.510 0.090 0.000 2.300 45 c HN 0.914 nan 8.230 nan 0.000 0.500 46 S N 2.664 118.233 115.700 -0.219 0.000 2.502 46 S HA 0.753 5.224 4.470 0.002 0.000 0.304 46 S C -0.934 173.847 174.600 0.303 0.000 1.097 46 S CA -0.417 57.852 58.200 0.116 0.000 1.045 46 S CB 0.696 63.915 63.200 0.032 0.000 1.019 46 S HN 0.788 nan 8.310 nan 0.000 0.481 47 M N 4.742 124.527 119.600 0.309 0.000 2.321 47 M HA 0.449 4.930 4.480 0.002 0.000 0.315 47 M C -0.686 175.587 176.300 -0.046 0.000 1.052 47 M CA -0.672 54.643 55.300 0.025 0.000 0.936 47 M CB 1.463 33.871 32.600 -0.320 0.000 1.639 47 M HN 0.646 nan 8.290 nan 0.000 0.433 48 K N 3.711 123.761 120.400 -0.583 0.000 2.412 48 K HA 0.098 4.419 4.320 0.002 0.000 0.281 48 K C -0.141 176.349 176.600 -0.182 0.000 1.027 48 K CA 0.728 56.685 56.287 -0.550 0.000 0.989 48 K CB 0.096 32.009 32.500 -0.979 0.000 0.935 48 K HN 0.947 nan 8.250 nan 0.000 0.475 49 N N 1.134 119.814 118.700 -0.034 0.000 2.741 49 N HA -0.179 4.562 4.740 0.002 0.000 0.251 49 N C -1.475 174.049 175.510 0.024 0.000 1.112 49 N CA 0.694 53.744 53.050 0.000 0.000 0.750 49 N CB -0.536 37.931 38.487 -0.034 0.000 1.119 49 N HN 0.353 nan 8.380 nan 0.000 0.561 50 S N 0.127 115.876 115.700 0.082 0.000 2.502 50 S HA 0.686 5.157 4.470 0.002 0.000 0.304 50 S C 0.165 174.888 174.600 0.206 0.000 1.097 50 S CA -0.053 58.230 58.200 0.139 0.000 1.045 50 S CB 2.129 65.430 63.200 0.167 0.000 1.019 50 S HN 0.675 nan 8.310 nan 0.000 0.481 51 S N 1.377 117.149 115.700 0.119 0.000 3.307 51 S HA -0.228 4.243 4.470 0.002 0.000 0.634 51 S C 1.171 175.752 174.600 -0.032 0.000 2.711 51 S CA 0.496 58.717 58.200 0.036 0.000 2.940 51 S CB -1.748 61.459 63.200 0.012 0.000 0.331 51 S HN 1.714 nan 8.310 nan 0.000 1.766 52 V N -2.864 116.939 119.914 -0.184 0.000 2.667 52 V HA 0.147 4.268 4.120 0.002 0.000 0.252 52 V C 1.996 177.869 176.094 -0.368 0.000 1.065 52 V CA 1.850 63.927 62.300 -0.371 0.000 1.083 52 V CB -1.367 30.076 31.823 -0.633 0.000 0.692 52 V HN 0.777 nan 8.190 nan 0.000 0.468 53 W N 1.351 122.682 121.300 0.052 0.000 3.290 53 W HA 0.526 5.186 4.660 0.000 0.000 0.287 53 W C 2.310 178.932 176.519 0.172 0.000 1.288 53 W CA 0.111 57.516 57.345 0.100 0.000 1.725 53 W CB -0.346 29.164 29.460 0.082 0.000 1.103 53 W HN 0.256 nan 8.180 nan 0.000 0.670 54 G N 0.956 109.940 108.800 0.307 0.000 2.448 54 G HA2 -0.216 3.745 3.960 0.002 0.000 0.219 54 G HA3 -0.216 3.745 3.960 0.002 0.000 0.219 54 G C 1.706 176.767 174.900 0.268 0.000 1.127 54 G CA 1.067 46.335 45.100 0.280 0.000 0.766 54 G HN 0.283 nan 8.290 nan 0.000 0.552 55 A N 0.395 123.342 122.820 0.212 0.000 2.125 55 A HA 0.126 4.447 4.320 0.002 0.000 0.219 55 A C 2.457 180.187 177.584 0.243 0.000 1.156 55 A CA 1.907 54.057 52.037 0.188 0.000 0.671 55 A CB -0.191 18.883 19.000 0.123 0.000 0.794 55 A HN 0.276 nan 8.150 nan 0.000 0.459 56 S N -1.549 114.339 115.700 0.312 0.000 2.548 56 S HA 0.101 4.572 4.470 0.002 0.000 0.215 56 S C 1.219 176.033 174.600 0.357 0.000 0.976 56 S CA 0.056 58.443 58.200 0.312 0.000 0.908 56 S CB -0.445 62.958 63.200 0.338 0.000 0.781 56 S HN 0.639 nan 8.310 nan 0.000 0.519 57 F N 3.042 123.157 119.950 0.276 0.000 2.063 57 F HA -0.271 4.256 4.527 0.001 0.000 0.298 57 F C 2.305 178.311 175.800 0.343 0.000 1.105 57 F CA 1.822 60.023 58.000 0.335 0.000 1.215 57 F CB -0.694 38.463 39.000 0.261 0.000 0.972 57 F HN 0.128 nan 8.300 nan 0.000 0.483 58 S N -0.531 115.256 115.700 0.144 0.000 2.368 58 S HA -0.177 4.294 4.470 0.002 0.000 0.225 58 S C 1.930 176.549 174.600 0.030 0.000 1.030 58 S CA 1.728 59.931 58.200 0.005 0.000 0.999 58 S CB -0.600 62.680 63.200 0.134 0.000 0.844 58 S HN 0.549 nan 8.310 nan 0.000 0.459 59 T N 2.765 117.374 114.554 0.091 0.000 2.708 59 T HA 0.030 4.381 4.350 0.002 0.000 0.266 59 T C 1.764 176.511 174.700 0.078 0.000 1.037 59 T CA 0.995 63.141 62.100 0.077 0.000 1.146 59 T CB -0.400 68.531 68.868 0.105 0.000 0.865 59 T HN 0.241 nan 8.240 nan 0.000 0.435 60 L N -0.385 120.934 121.223 0.161 0.000 2.093 60 L HA -0.053 4.288 4.340 0.002 0.000 0.208 60 L C 2.381 179.344 176.870 0.155 0.000 1.085 60 L CA 1.322 56.318 54.840 0.260 0.000 0.755 60 L CB -0.543 41.769 42.059 0.421 0.000 0.904 60 L HN 0.283 nan 8.230 nan 0.000 0.435 61 Y N 1.180 121.322 120.300 -0.263 0.000 2.114 61 Y HA -0.256 4.295 4.550 0.001 0.000 0.284 61 Y C 2.511 178.171 175.900 -0.399 0.000 1.143 61 Y CA 1.706 59.301 58.100 -0.842 0.000 1.135 61 Y CB -0.227 37.664 38.460 -0.948 0.000 0.980 61 Y HN 0.167 nan 8.280 nan 0.000 0.499 62 N N 0.343 118.908 118.700 -0.225 0.000 2.061 62 N HA -0.223 4.518 4.740 0.002 0.000 0.193 62 N C 1.836 177.212 175.510 -0.224 0.000 1.030 62 N CA 1.780 54.699 53.050 -0.219 0.000 0.856 62 N CB -0.570 37.869 38.487 -0.079 0.000 1.023 62 N HN 0.439 nan 8.380 nan 0.000 0.424 63 Q N 0.346 120.047 119.800 -0.165 0.000 2.137 63 Q HA 0.196 4.537 4.340 0.002 0.000 0.198 63 Q C 1.818 177.735 176.000 -0.139 0.000 0.960 63 Q CA 1.354 57.023 55.803 -0.224 0.000 0.847 63 Q CB -0.385 28.277 28.738 -0.127 0.000 0.915 63 Q HN 0.354 nan 8.270 nan 0.000 0.448 64 A N -0.036 122.815 122.820 0.052 0.000 1.898 64 A HA -0.119 4.202 4.320 0.002 0.000 0.216 64 A C 1.955 179.701 177.584 0.271 0.000 1.181 64 A CA 1.382 53.586 52.037 0.277 0.000 0.620 64 A CB -0.747 18.465 19.000 0.354 0.000 0.819 64 A HN 0.440 nan 8.150 nan 0.000 0.442 65 L N -1.722 119.480 121.223 -0.036 0.000 2.093 65 L HA -0.091 4.250 4.340 0.002 0.000 0.208 65 L C 2.245 179.069 176.870 -0.077 0.000 1.085 65 L CA 2.051 56.734 54.840 -0.262 0.000 0.755 65 L CB -0.811 40.788 42.059 -0.768 0.000 0.904 65 L HN 0.526 nan 8.230 nan 0.000 0.435 66 Y N -0.754 119.420 120.300 -0.210 0.000 2.097 66 Y HA -0.322 4.229 4.550 0.001 0.000 0.282 66 Y C 2.171 178.044 175.900 -0.044 0.000 1.152 66 Y CA 2.119 60.101 58.100 -0.197 0.000 1.136 66 Y CB -0.450 37.797 38.460 -0.356 0.000 0.975 66 Y HN 0.190 nan 8.280 nan 0.000 0.498 67 F N -1.120 118.934 119.950 0.174 0.000 2.216 67 F HA -0.185 4.343 4.527 0.002 0.000 0.300 67 F C 2.308 178.140 175.800 0.052 0.000 1.085 67 F CA 1.168 59.233 58.000 0.107 0.000 1.326 67 F CB -1.575 37.547 39.000 0.204 0.000 1.027 67 F HN 0.236 nan 8.300 nan 0.000 0.497 68 Y N 0.910 121.318 120.300 0.181 0.000 2.224 68 Y HA -0.226 4.325 4.550 0.002 0.000 0.289 68 Y C 2.345 178.234 175.900 -0.018 0.000 1.146 68 Y CA 2.093 60.253 58.100 0.099 0.000 1.182 68 Y CB -0.765 37.771 38.460 0.126 0.000 0.983 68 Y HN -0.019 nan 8.280 nan 0.000 0.524 69 T N -0.881 113.589 114.554 -0.141 0.000 2.777 69 T HA -0.171 4.180 4.350 0.002 0.000 0.266 69 T C 1.897 176.428 174.700 -0.282 0.000 1.040 69 T CA 2.150 64.092 62.100 -0.263 0.000 1.141 69 T CB -0.758 67.976 68.868 -0.224 0.000 0.868 69 T HN 0.634 nan 8.240 nan 0.000 0.444 70 T N -0.620 113.770 114.554 -0.273 0.000 2.904 70 T HA 0.231 4.582 4.350 0.002 0.000 0.267 70 T C 1.982 176.606 174.700 -0.127 0.000 1.059 70 T CA 1.117 63.093 62.100 -0.206 0.000 1.137 70 T CB -0.692 68.061 68.868 -0.192 0.000 0.879 70 T HN 0.580 nan 8.240 nan 0.000 0.467 71 G N 2.099 110.833 108.800 -0.110 0.000 2.153 71 G HA2 -0.300 3.661 3.960 0.002 0.000 0.252 71 G HA3 -0.300 3.661 3.960 0.002 0.000 0.252 71 G C -0.058 174.819 174.900 -0.037 0.000 0.994 71 G CA 0.328 45.375 45.100 -0.087 0.000 0.698 71 G HN 1.118 nan 8.290 nan 0.000 0.521 72 Q N -0.026 119.768 119.800 -0.010 0.000 2.373 72 Q HA 0.529 4.870 4.340 0.002 0.000 0.255 72 Q C -2.622 173.339 176.000 -0.065 0.000 0.980 72 Q CA -1.751 54.039 55.803 -0.022 0.000 0.882 72 Q CB 0.761 29.506 28.738 0.012 0.000 1.249 72 Q HN 0.226 nan 8.270 nan 0.000 0.438 73 P HA 0.028 nan 4.420 nan 0.000 0.271 73 P C -0.816 176.397 177.300 -0.145 0.000 1.226 73 P CA -0.129 62.926 63.100 -0.074 0.000 0.765 73 P CB 0.934 32.607 31.700 -0.045 0.000 0.835 74 V N 1.157 120.971 119.914 -0.166 0.000 3.158 74 V HA 0.649 4.770 4.120 0.002 0.000 0.311 74 V C -0.415 175.608 176.094 -0.117 0.000 1.181 74 V CA -1.424 60.724 62.300 -0.254 0.000 1.054 74 V CB 2.299 33.789 31.823 -0.554 0.000 1.085 74 V HN 0.356 nan 8.190 nan 0.000 0.446 75 R N 1.539 121.980 120.500 -0.099 0.000 2.294 75 R HA 0.597 4.938 4.340 0.002 0.000 0.319 75 R C -1.144 175.127 176.300 -0.048 0.000 0.984 75 R CA -0.733 55.305 56.100 -0.103 0.000 0.861 75 R CB 1.108 31.285 30.300 -0.207 0.000 1.104 75 R HN 0.757 nan 8.270 nan 0.000 0.451 76 I N 6.033 126.596 120.570 -0.011 0.000 2.312 76 I HA 0.152 4.322 4.170 0.002 0.000 0.291 76 I C -0.483 175.655 176.117 0.035 0.000 1.031 76 I CA -0.560 60.786 61.300 0.077 0.000 1.293 76 I CB 0.413 38.461 38.000 0.079 0.000 1.403 76 I HN 0.604 nan 8.210 nan 0.000 0.484 77 Y N 7.581 127.918 120.300 0.061 0.000 2.327 77 Y HA 0.388 4.939 4.550 0.001 0.000 0.336 77 Y C 0.177 176.045 175.900 -0.054 0.000 1.035 77 Y CA -0.372 57.699 58.100 -0.050 0.000 1.165 77 Y CB 0.831 39.195 38.460 -0.159 0.000 1.181 77 Y HN 0.522 nan 8.280 nan 0.000 0.494 78 Y N -0.621 119.631 120.300 -0.080 0.000 2.588 78 Y HA 0.662 5.212 4.550 0.000 0.000 0.343 78 Y C -1.249 174.520 175.900 -0.218 0.000 1.065 78 Y CA -1.575 56.419 58.100 -0.178 0.000 1.038 78 Y CB 1.666 40.040 38.460 -0.144 0.000 1.297 78 Y HN 0.507 nan 8.280 nan 0.000 0.467 79 E N 4.276 124.360 120.200 -0.193 0.000 2.182 79 E HA 0.394 4.745 4.350 0.002 0.000 0.258 79 E C -2.879 173.707 176.600 -0.024 0.000 0.879 79 E CA -2.751 53.541 56.400 -0.181 0.000 0.754 79 E CB 2.002 31.593 29.700 -0.180 0.000 1.162 79 E HN 0.471 nan 8.360 nan 0.000 0.419 80 P HA 0.122 nan 4.420 nan 0.000 0.271 80 P C 0.569 177.858 177.300 -0.018 0.000 1.218 80 P CA 0.620 63.766 63.100 0.077 0.000 0.780 80 P CB 0.966 32.750 31.700 0.140 0.000 0.901 81 G N 0.831 109.610 108.800 -0.035 0.000 2.157 81 G HA2 -0.261 3.700 3.960 0.002 0.000 0.248 81 G HA3 -0.261 3.700 3.960 0.002 0.000 0.248 81 G C 0.731 175.562 174.900 -0.115 0.000 0.979 81 G CA 0.164 45.238 45.100 -0.043 0.000 0.650 81 G HN 0.373 nan 8.290 nan 0.000 0.529 82 V N -0.762 118.982 119.914 -0.282 0.000 2.346 82 V HA 0.108 4.229 4.120 0.002 0.000 0.244 82 V C 1.563 177.382 176.094 -0.458 0.000 1.037 82 V CA 1.739 63.736 62.300 -0.504 0.000 1.029 82 V CB -0.395 30.903 31.823 -0.875 0.000 0.663 82 V HN 0.454 nan 8.190 nan 0.000 0.454 83 W N 0.454 121.756 121.300 0.005 0.000 2.315 83 W HA 0.445 5.106 4.660 0.002 0.000 0.316 83 W C 1.099 177.618 176.519 0.000 0.000 1.211 83 W CA 0.064 57.369 57.345 -0.067 0.000 1.201 83 W CB 0.420 29.805 29.460 -0.124 0.000 1.184 83 W HN 0.061 nan 8.180 nan 0.000 0.544 84 T N -2.060 112.626 114.554 0.221 0.000 2.969 84 T HA 0.003 4.354 4.350 0.002 0.000 0.258 84 T C -0.051 174.757 174.700 0.179 0.000 0.962 84 T CA -0.219 61.972 62.100 0.153 0.000 0.903 84 T CB -0.506 68.421 68.868 0.098 0.000 1.177 84 T HN 0.227 nan 8.240 nan 0.000 0.511 85 Y N 4.785 125.119 120.300 0.056 0.000 2.713 85 Y HA 0.269 4.820 4.550 0.002 0.000 0.341 85 Y C -1.799 174.167 175.900 0.111 0.000 1.167 85 Y CA -2.697 55.436 58.100 0.054 0.000 1.503 85 Y CB 0.715 39.180 38.460 0.008 0.000 1.199 85 Y HN 0.006 nan 8.280 nan 0.000 0.525 86 P HA -0.157 nan 4.420 nan 0.000 0.215 86 P C -1.358 175.789 177.300 -0.256 0.000 1.157 86 P CA 1.942 64.926 63.100 -0.195 0.000 0.874 86 P CB -0.538 31.059 31.700 -0.172 0.000 0.790 87 P HA -0.145 nan 4.420 nan 0.000 0.217 87 P C 1.504 178.734 177.300 -0.116 0.000 1.150 87 P CA 0.946 63.859 63.100 -0.311 0.000 0.832 87 P CB -0.488 30.981 31.700 -0.385 0.000 0.787 88 F N 0.384 120.235 119.950 -0.164 0.000 2.075 88 F HA -0.219 4.308 4.527 0.000 0.000 0.297 88 F C 2.021 177.792 175.800 -0.050 0.000 1.113 88 F CA 1.459 59.445 58.000 -0.023 0.000 1.218 88 F CB -0.714 38.334 39.000 0.081 0.000 0.984 88 F HN -0.319 nan 8.300 nan 0.000 0.472 89 V N 0.712 120.774 119.914 0.248 0.000 2.343 89 V HA -0.326 3.795 4.120 0.002 0.000 0.247 89 V C 2.437 178.536 176.094 0.008 0.000 1.051 89 V CA 2.291 64.691 62.300 0.167 0.000 1.036 89 V CB -0.793 31.124 31.823 0.157 0.000 0.654 89 V HN 0.322 nan 8.190 nan 0.000 0.451 90 K N 0.240 120.618 120.400 -0.037 0.000 2.025 90 K HA -0.132 4.189 4.320 0.002 0.000 0.207 90 K C 2.144 178.685 176.600 -0.098 0.000 1.049 90 K CA 1.561 57.810 56.287 -0.064 0.000 0.933 90 K CB -0.263 32.194 32.500 -0.071 0.000 0.714 90 K HN 0.433 nan 8.250 nan 0.000 0.438 91 A N 0.361 123.097 122.820 -0.141 0.000 2.016 91 A HA 0.060 4.381 4.320 0.002 0.000 0.217 91 A C 1.579 179.023 177.584 -0.234 0.000 1.162 91 A CA 0.872 52.801 52.037 -0.179 0.000 0.662 91 A CB 0.011 18.895 19.000 -0.195 0.000 0.812 91 A HN 0.261 nan 8.150 nan 0.000 0.450 92 L N -3.634 117.418 121.223 -0.286 0.000 3.660 92 L HA 0.418 4.759 4.340 0.002 0.000 0.198 92 L C 0.605 177.384 176.870 -0.151 0.000 1.268 92 L CA 0.530 55.190 54.840 -0.300 0.000 1.618 92 L CB 0.577 42.280 42.059 -0.593 0.000 1.863 92 L HN 0.187 nan 8.230 nan 0.000 0.860 93 T N -2.084 112.433 114.554 -0.062 0.000 2.775 93 T HA 0.166 4.517 4.350 0.002 0.000 0.320 93 T C 0.023 174.912 174.700 0.316 0.000 1.597 93 T CA 0.122 62.268 62.100 0.076 0.000 1.022 93 T CB 1.266 70.150 68.868 0.027 0.000 1.485 93 T HN 0.338 nan 8.240 nan 0.000 0.494 94 S N 1.686 117.529 115.700 0.238 0.000 2.528 94 S HA 0.165 4.636 4.470 0.002 0.000 0.219 94 S C 0.554 175.224 174.600 0.117 0.000 0.985 94 S CA -0.114 58.243 58.200 0.261 0.000 0.914 94 S CB -0.320 62.947 63.200 0.112 0.000 0.776 94 S HN 0.635 nan 8.310 nan 0.000 0.526 95 N N 3.222 122.001 118.700 0.132 0.000 2.468 95 N HA 0.432 5.173 4.740 0.002 0.000 0.265 95 N C -0.377 175.207 175.510 0.124 0.000 1.199 95 N CA 0.380 53.465 53.050 0.060 0.000 0.928 95 N CB 1.022 39.503 38.487 -0.010 0.000 1.059 95 N HN 0.509 nan 8.380 nan 0.000 0.467 96 A N 2.244 124.998 122.820 -0.110 0.000 2.331 96 A HA 0.339 4.660 4.320 0.002 0.000 0.283 96 A C 0.051 177.612 177.584 -0.038 0.000 1.142 96 A CA -0.638 51.389 52.037 -0.017 0.000 0.812 96 A CB 0.297 19.098 19.000 -0.333 0.000 1.074 96 A HN 0.632 nan 8.150 nan 0.000 0.497 97 L N 3.872 125.125 121.223 0.051 0.000 2.360 97 L HA 0.371 4.712 4.340 0.002 0.000 0.276 97 L C 0.911 177.711 176.870 -0.117 0.000 1.121 97 L CA 0.741 55.579 54.840 -0.003 0.000 0.845 97 L CB 1.301 43.377 42.059 0.027 0.000 1.143 97 L HN 0.773 nan 8.230 nan 0.000 0.452 98 V N 2.020 121.784 119.914 -0.251 0.000 3.502 98 V HA 0.810 4.931 4.120 0.002 0.000 0.288 98 V C 0.442 176.393 176.094 -0.238 0.000 1.461 98 V CA 0.549 62.524 62.300 -0.542 0.000 1.029 98 V CB -0.091 30.858 31.823 -1.457 0.000 0.843 98 V HN 0.949 nan 8.190 nan 0.000 0.438 99 G N 0.001 108.785 108.800 -0.027 0.000 2.387 99 G HA2 0.576 4.537 3.960 0.002 0.000 0.294 99 G HA3 0.576 4.537 3.960 0.002 0.000 0.294 99 G C -2.084 173.012 174.900 0.327 0.000 1.509 99 G CA -0.671 44.438 45.100 0.016 0.000 0.806 99 G HN 0.301 nan 8.290 nan 0.000 0.546 100 L N 0.025 121.455 121.223 0.344 0.000 2.434 100 L HA 0.811 5.152 4.340 0.002 0.000 0.260 100 L C -0.240 176.909 176.870 0.466 0.000 0.983 100 L CA -0.832 54.285 54.840 0.462 0.000 0.820 100 L CB 2.641 45.015 42.059 0.525 0.000 1.361 100 L HN 0.583 nan 8.230 nan 0.000 0.410 101 S N -0.353 115.569 115.700 0.371 0.000 2.540 101 S HA 0.541 5.012 4.470 0.002 0.000 0.275 101 S C -0.517 174.128 174.600 0.076 0.000 1.123 101 S CA -0.706 57.681 58.200 0.312 0.000 0.907 101 S CB 2.154 65.555 63.200 0.336 0.000 1.081 101 S HN 0.711 nan 8.310 nan 0.000 0.476 102 T N -0.304 114.343 114.554 0.156 0.000 2.898 102 T HA 0.513 4.864 4.350 0.002 0.000 0.301 102 T C 0.055 174.793 174.700 0.064 0.000 1.049 102 T CA -0.368 61.747 62.100 0.025 0.000 1.095 102 T CB -0.107 68.849 68.868 0.147 0.000 0.976 102 T HN 0.560 nan 8.240 nan 0.000 0.539 103 c N 2.389 120.990 118.600 0.001 0.000 2.561 103 c HA 0.642 5.213 4.570 0.002 0.000 0.319 103 c C 2.009 176.111 174.090 0.020 0.000 1.198 103 c CA -0.204 56.136 56.329 0.018 0.000 1.665 103 c CB 1.598 44.096 42.510 -0.021 0.000 2.258 103 c HN 1.139 nan 8.230 nan 0.000 0.493 104 T N -1.613 112.960 114.554 0.031 0.000 3.010 104 T HA 0.131 4.482 4.350 0.002 0.000 0.252 104 T C 0.736 175.442 174.700 0.009 0.000 1.047 104 T CA 1.092 63.205 62.100 0.021 0.000 1.140 104 T CB -0.165 68.721 68.868 0.030 0.000 0.885 104 T HN 0.822 nan 8.240 nan 0.000 0.464 105 T N -0.479 114.079 114.554 0.006 0.000 2.724 105 T HA 0.518 4.869 4.350 0.002 0.000 0.274 105 T C 1.404 176.096 174.700 -0.014 0.000 0.984 105 T CA 0.013 62.110 62.100 -0.004 0.000 1.024 105 T CB 1.433 70.298 68.868 -0.004 0.000 1.320 105 T HN 0.108 nan 8.240 nan 0.000 0.555 106 S N -0.385 115.302 115.700 -0.021 0.000 2.447 106 S HA -0.058 4.413 4.470 0.002 0.000 0.233 106 S C 1.702 176.277 174.600 -0.042 0.000 1.006 106 S CA 1.419 59.600 58.200 -0.031 0.000 0.957 106 S CB -1.200 61.981 63.200 -0.032 0.000 0.773 106 S HN 1.066 nan 8.310 nan 0.000 0.507 107 T N -2.108 112.424 114.554 -0.037 0.000 2.964 107 T HA 0.248 4.599 4.350 0.002 0.000 0.249 107 T C 0.208 174.889 174.700 -0.032 0.000 1.000 107 T CA -0.316 61.756 62.100 -0.046 0.000 0.992 107 T CB -0.033 68.807 68.868 -0.048 0.000 1.087 107 T HN 0.171 nan 8.240 nan 0.000 0.489 108 E N 1.458 121.651 120.200 -0.011 0.000 2.089 108 E HA 0.487 4.838 4.350 0.002 0.000 0.284 108 E C -0.713 175.906 176.600 0.032 0.000 1.023 108 E CA -0.287 56.121 56.400 0.013 0.000 0.819 108 E CB 1.041 30.755 29.700 0.024 0.000 1.076 108 E HN 0.420 nan 8.360 nan 0.000 0.396 109 c N 2.430 121.058 118.600 0.047 0.000 2.779 109 c HA 0.431 5.002 4.570 0.002 0.000 0.314 109 c C 0.008 174.206 174.090 0.180 0.000 1.231 109 c CA -1.041 55.343 56.329 0.091 0.000 1.652 109 c CB 0.837 43.368 42.510 0.036 0.000 2.198 109 c HN 0.746 nan 8.230 nan 0.000 0.483 110 F N 2.199 122.193 119.950 0.073 0.000 2.484 110 F HA 0.533 5.061 4.527 0.002 0.000 0.360 110 F C 0.806 176.695 175.800 0.149 0.000 1.101 110 F CA 1.909 59.970 58.000 0.101 0.000 1.251 110 F CB -0.189 38.873 39.000 0.103 0.000 1.132 110 F HN 1.144 nan 8.300 nan 0.000 0.570 111 G N 5.598 114.086 108.800 -0.519 0.000 2.500 111 G HA2 -0.038 3.923 3.960 0.002 0.000 0.209 111 G HA3 -0.038 3.923 3.960 0.002 0.000 0.209 111 G C -2.943 171.903 174.900 -0.090 0.000 1.283 111 G CA -0.664 44.174 45.100 -0.436 0.000 0.960 111 G HN 0.715 nan 8.290 nan 0.000 0.528 112 P HA 0.459 nan 4.420 nan 0.000 0.276 112 P C -1.027 176.305 177.300 0.054 0.000 1.244 112 P CA -0.312 62.776 63.100 -0.019 0.000 0.801 112 P CB 0.678 32.230 31.700 -0.246 0.000 1.006 113 D N 0.902 121.301 120.400 -0.001 0.000 2.302 113 D HA 0.190 4.831 4.640 0.002 0.000 0.248 113 D C 0.317 176.588 176.300 -0.048 0.000 1.094 113 D CA 0.134 54.128 54.000 -0.011 0.000 0.897 113 D CB 0.785 41.570 40.800 -0.025 0.000 1.200 113 D HN 0.272 nan 8.370 nan 0.000 0.429 114 R N 2.252 122.734 120.500 -0.031 0.000 2.396 114 R HA 0.243 4.584 4.340 0.002 0.000 0.292 114 R C -0.721 175.516 176.300 -0.105 0.000 1.240 114 R CA -0.477 55.574 56.100 -0.081 0.000 1.270 114 R CB 0.088 30.375 30.300 -0.021 0.000 1.108 114 R HN 0.230 nan 8.270 nan 0.000 0.573 115 K N 2.802 123.153 120.400 -0.081 0.000 2.427 115 K HA 0.296 4.617 4.320 0.002 0.000 0.252 115 K C -0.678 175.893 176.600 -0.047 0.000 0.931 115 K CA -0.918 55.330 56.287 -0.065 0.000 0.793 115 K CB 2.692 35.163 32.500 -0.048 0.000 1.211 115 K HN 0.266 nan 8.250 nan 0.000 0.426 116 K N 1.491 121.865 120.400 -0.042 0.000 2.336 116 K HA 0.043 4.364 4.320 0.002 0.000 0.262 116 K C 0.136 176.728 176.600 -0.014 0.000 0.992 116 K CA 0.118 56.391 56.287 -0.024 0.000 0.927 116 K CB 0.348 32.836 32.500 -0.019 0.000 0.956 116 K HN 0.405 nan 8.250 nan 0.000 0.495 117 N N 0.000 118.696 118.700 -0.006 0.000 1.763 117 N HA 0.000 4.741 4.740 0.002 0.000 0.220 117 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 117 N CB 0.000 38.490 38.487 0.004 0.000 1.341 117 N HN 0.000 nan 8.380 nan 0.000 0.667