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_E DATA FIRST_RESID 1 DATA SEQUENCE EWTGDARDGM FSGVVITQFH TGQIDNKPYF cIEGKQSAGS SISAcSMKNS DATA SEQUENCE SVWGASFSTL YNQALYFYTT GQPVRIYYEP GVWTYPPFVK ALTSNALVGL DATA SEQUENCE STcTTSTEcF GPDRKK 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 0.000 176.742 176.600 0.237 0.000 1.382 1 E CA 0.000 56.408 56.400 0.014 0.000 0.976 1 E CB 0.000 29.511 29.700 -0.315 0.000 0.812 2 W N 2.261 123.660 121.300 0.164 0.000 3.479 2 W HA 0.464 5.124 4.660 -0.000 0.000 0.304 2 W C 0.401 177.069 176.519 0.249 0.000 1.243 2 W CA 0.030 57.491 57.345 0.193 0.000 1.202 2 W CB 1.337 30.838 29.460 0.068 0.000 1.346 2 W HN 0.536 nan 8.180 nan 0.000 0.539 3 T N 2.562 117.011 114.554 -0.176 0.000 2.680 3 T HA -0.153 4.197 4.350 0.000 0.000 0.268 3 T C 1.439 175.554 174.700 -0.974 0.000 1.033 3 T CA 2.406 64.128 62.100 -0.630 0.000 1.152 3 T CB -0.452 67.994 68.868 -0.702 0.000 0.859 3 T HN 0.662 nan 8.240 nan 0.000 0.452 4 G N 1.249 108.825 108.800 -2.040 0.000 3.181 4 G HA2 0.108 4.068 3.960 0.000 0.000 0.219 4 G HA3 0.108 4.068 3.960 0.000 0.000 0.219 4 G C -0.162 174.209 174.900 -0.883 0.000 1.182 4 G CA -0.354 43.639 45.100 -1.844 0.000 0.791 4 G HN 0.314 nan 8.290 nan 0.000 0.537 5 D N 0.790 120.971 120.400 -0.364 0.000 2.419 5 D HA 0.280 4.920 4.640 0.000 0.000 0.236 5 D C 0.780 177.052 176.300 -0.047 0.000 1.165 5 D CA 0.205 54.207 54.000 0.003 0.000 0.882 5 D CB 1.198 42.064 40.800 0.109 0.000 1.201 5 D HN 0.113 nan 8.370 nan 0.000 0.443 6 A N 3.448 126.277 122.820 0.015 0.000 3.026 6 A HA 0.245 4.565 4.320 0.000 0.000 0.272 6 A C 0.391 177.967 177.584 -0.014 0.000 1.782 6 A CA 0.160 52.195 52.037 -0.003 0.000 1.451 6 A CB -0.461 18.552 19.000 0.022 0.000 1.081 6 A HN 0.413 nan 8.150 nan 0.000 0.611 7 R N 0.144 120.618 120.500 -0.045 0.000 2.795 7 R HA 0.321 4.661 4.340 0.000 0.000 0.268 7 R C -1.546 174.688 176.300 -0.110 0.000 1.041 7 R CA -1.117 54.950 56.100 -0.053 0.000 0.927 7 R CB 0.961 31.243 30.300 -0.030 0.000 1.235 7 R HN 0.383 nan 8.270 nan 0.000 0.463 8 D N 0.304 120.630 120.400 -0.124 0.000 2.425 8 D HA 0.403 5.043 4.640 0.000 0.000 0.247 8 D C 0.099 176.123 176.300 -0.460 0.000 1.147 8 D CA 0.939 54.800 54.000 -0.231 0.000 0.879 8 D CB 1.545 42.270 40.800 -0.125 0.000 1.179 8 D HN 0.651 nan 8.370 nan 0.000 0.456 9 G N 0.348 108.649 108.800 -0.832 0.000 2.489 9 G HA2 0.586 4.546 3.960 0.000 0.000 0.305 9 G HA3 0.586 4.546 3.960 0.000 0.000 0.305 9 G C -1.385 173.163 174.900 -0.587 0.000 1.311 9 G CA -0.777 43.930 45.100 -0.655 0.000 0.813 9 G HN 0.462 nan 8.290 nan 0.000 0.480 10 M N -1.391 118.142 119.600 -0.113 0.000 2.470 10 M HA 0.813 5.293 4.480 0.000 0.000 0.285 10 M C -2.165 174.373 176.300 0.396 0.000 1.213 10 M CA -0.783 54.533 55.300 0.028 0.000 0.901 10 M CB 2.637 35.039 32.600 -0.330 0.000 1.718 10 M HN 0.275 nan 8.290 nan 0.000 0.469 11 F N 1.146 121.091 119.950 -0.009 0.000 2.449 11 F HA 0.643 5.170 4.527 0.000 0.000 0.342 11 F C -0.168 175.573 175.800 -0.099 0.000 1.127 11 F CA -0.667 57.314 58.000 -0.031 0.000 0.975 11 F CB 2.374 41.367 39.000 -0.012 0.000 1.146 11 F HN 0.691 nan 8.300 nan 0.000 0.444 12 S N 0.975 116.671 115.700 -0.007 0.000 2.654 12 S HA 0.588 5.058 4.470 0.000 0.000 0.283 12 S C 0.498 175.079 174.600 -0.032 0.000 1.180 12 S CA -0.176 57.993 58.200 -0.050 0.000 1.021 12 S CB 1.456 64.608 63.200 -0.081 0.000 1.018 12 S HN 1.111 nan 8.310 nan 0.000 0.532 13 G N 0.630 109.407 108.800 -0.038 0.000 2.272 13 G HA2 -0.189 3.771 3.960 0.000 0.000 0.280 13 G HA3 -0.189 3.771 3.960 0.000 0.000 0.280 13 G C -0.233 174.660 174.900 -0.011 0.000 1.067 13 G CA -0.043 45.037 45.100 -0.032 0.000 0.902 13 G HN 0.633 nan 8.290 nan 0.000 0.500 14 V N 0.037 119.950 119.914 -0.002 0.000 2.427 14 V HA 0.540 4.660 4.120 0.000 0.000 0.286 14 V C 0.741 176.841 176.094 0.009 0.000 1.034 14 V CA -0.863 61.454 62.300 0.028 0.000 0.893 14 V CB 1.959 33.822 31.823 0.066 0.000 0.982 14 V HN 0.246 nan 8.190 nan 0.000 0.452 15 V N 6.285 126.214 119.914 0.026 0.000 2.383 15 V HA 0.361 4.481 4.120 0.000 0.000 0.275 15 V C 0.237 176.381 176.094 0.084 0.000 1.036 15 V CA -0.385 61.935 62.300 0.034 0.000 0.889 15 V CB 1.367 33.201 31.823 0.018 0.000 0.985 15 V HN 0.653 nan 8.190 nan 0.000 0.459 16 I N 5.401 126.054 120.570 0.138 0.000 2.494 16 I HA 0.077 4.247 4.170 0.000 0.000 0.289 16 I C 1.484 177.793 176.117 0.320 0.000 1.106 16 I CA 0.389 61.832 61.300 0.238 0.000 1.369 16 I CB 0.981 39.189 38.000 0.346 0.000 1.410 16 I HN 0.862 nan 8.210 nan 0.000 0.523 17 T N 1.782 116.499 114.554 0.271 0.000 2.969 17 T HA 0.214 4.564 4.350 0.000 0.000 0.250 17 T C 0.657 175.576 174.700 0.366 0.000 1.021 17 T CA -0.115 62.151 62.100 0.277 0.000 1.003 17 T CB 0.501 69.454 68.868 0.142 0.000 1.040 17 T HN 0.416 nan 8.240 nan 0.000 0.492 18 Q N -0.001 119.953 119.800 0.256 0.000 2.397 18 Q HA 0.636 4.976 4.340 0.000 0.000 0.275 18 Q C -2.058 173.996 176.000 0.088 0.000 1.090 18 Q CA -0.705 55.194 55.803 0.159 0.000 0.809 18 Q CB 2.907 31.701 28.738 0.094 0.000 1.362 18 Q HN 0.425 nan 8.270 nan 0.000 0.431 19 F N 1.199 121.075 119.950 -0.122 0.000 2.557 19 F HA 0.366 4.893 4.527 0.000 0.000 0.316 19 F C -0.938 174.884 175.800 0.036 0.000 1.141 19 F CA -0.589 57.342 58.000 -0.117 0.000 0.922 19 F CB 1.556 40.291 39.000 -0.442 0.000 1.194 19 F HN 0.659 nan 8.300 nan 0.000 0.443 20 H N 2.485 121.621 119.070 0.109 0.000 2.679 20 H HA 0.590 5.146 4.556 0.000 0.000 0.360 20 H C -1.473 173.960 175.328 0.175 0.000 1.105 20 H CA -0.277 55.852 56.048 0.135 0.000 1.196 20 H CB 2.209 32.001 29.762 0.050 0.000 1.636 20 H HN 0.559 nan 8.280 nan 0.000 0.531 21 T N 3.046 117.288 114.554 -0.520 0.000 2.893 21 T HA 0.716 5.066 4.350 0.000 0.000 0.293 21 T C -0.434 173.738 174.700 -0.880 0.000 1.027 21 T CA 0.177 61.950 62.100 -0.544 0.000 0.988 21 T CB 1.075 69.933 68.868 -0.018 0.000 1.043 21 T HN 0.987 nan 8.240 nan 0.000 0.461 22 G N 1.733 109.888 108.800 -1.075 0.000 2.664 22 G HA2 0.605 4.565 3.960 0.000 0.000 0.303 22 G HA3 0.605 4.565 3.960 0.000 0.000 0.303 22 G C -1.842 172.715 174.900 -0.571 0.000 1.243 22 G CA -0.466 44.182 45.100 -0.753 0.000 0.826 22 G HN 0.766 nan 8.290 nan 0.000 0.498 23 Q N -0.730 119.030 119.800 -0.066 0.000 2.340 23 Q HA 0.692 5.032 4.340 0.000 0.000 0.276 23 Q C -2.104 174.074 176.000 0.297 0.000 1.048 23 Q CA -0.770 55.112 55.803 0.132 0.000 0.832 23 Q CB 2.779 31.527 28.738 0.018 0.000 1.373 23 Q HN 0.682 nan 8.270 nan 0.000 0.409 24 I N 2.842 123.531 120.570 0.197 0.000 2.644 24 I HA 0.266 4.436 4.170 0.000 0.000 0.291 24 I C -1.279 174.790 176.117 -0.081 0.000 1.180 24 I CA -0.066 61.250 61.300 0.027 0.000 1.040 24 I CB 1.805 39.757 38.000 -0.081 0.000 1.255 24 I HN 0.911 nan 8.210 nan 0.000 0.422 25 D N 5.132 125.472 120.400 -0.100 0.000 2.689 25 D HA -0.271 4.369 4.640 0.000 0.000 0.237 25 D C 0.378 176.630 176.300 -0.081 0.000 1.148 25 D CA 1.642 55.576 54.000 -0.111 0.000 0.656 25 D CB -0.860 39.847 40.800 -0.155 0.000 1.050 25 D HN 0.879 nan 8.370 nan 0.000 0.426 26 N N -1.029 117.636 118.700 -0.058 0.000 2.741 26 N HA -0.255 4.485 4.740 0.000 0.000 0.250 26 N C -1.275 174.194 175.510 -0.069 0.000 1.115 26 N CA 1.744 54.762 53.050 -0.052 0.000 0.724 26 N CB -0.360 38.098 38.487 -0.048 0.000 1.090 26 N HN 0.617 nan 8.380 nan 0.000 0.558 27 K N 0.203 120.558 120.400 -0.076 0.000 2.463 27 K HA 0.415 4.735 4.320 0.000 0.000 0.255 27 K C -2.616 173.923 176.600 -0.101 0.000 0.942 27 K CA -1.799 54.417 56.287 -0.118 0.000 0.814 27 K CB 2.287 34.704 32.500 -0.138 0.000 1.122 27 K HN 0.004 nan 8.250 nan 0.000 0.425 28 P HA 0.035 nan 4.420 nan 0.000 0.275 28 P C -1.400 175.773 177.300 -0.212 0.000 1.228 28 P CA -0.013 62.968 63.100 -0.198 0.000 0.786 28 P CB 0.306 31.867 31.700 -0.232 0.000 0.927 29 Y N 1.032 121.314 120.300 -0.030 0.000 2.625 29 Y HA 0.787 5.337 4.550 0.000 0.000 0.338 29 Y C -1.473 174.650 175.900 0.371 0.000 1.123 29 Y CA -1.798 56.389 58.100 0.145 0.000 1.046 29 Y CB 1.317 39.744 38.460 -0.055 0.000 1.299 29 Y HN 0.414 nan 8.280 nan 0.000 0.464 30 F N -0.313 119.881 119.950 0.407 0.000 2.599 30 F HA 0.875 5.402 4.527 0.000 0.000 0.311 30 F C -1.749 174.160 175.800 0.182 0.000 1.076 30 F CA -1.471 56.624 58.000 0.158 0.000 0.937 30 F CB 1.425 40.554 39.000 0.214 0.000 1.282 30 F HN 0.752 nan 8.300 nan 0.000 0.460 31 c N 3.565 122.194 118.600 0.047 0.000 2.634 31 c HA 0.844 5.414 4.570 0.000 0.000 0.313 31 c C -0.126 173.864 174.090 -0.167 0.000 1.198 31 c CA -0.993 55.294 56.329 -0.069 0.000 1.605 31 c CB 1.192 43.755 42.510 0.087 0.000 2.196 31 c HN 0.910 nan 8.230 nan 0.000 0.486 32 I N -0.384 120.093 120.570 -0.156 0.000 2.646 32 I HA 0.727 4.897 4.170 0.000 0.000 0.299 32 I C -0.611 175.471 176.117 -0.057 0.000 1.036 32 I CA -0.321 60.898 61.300 -0.136 0.000 1.074 32 I CB 1.773 39.734 38.000 -0.066 0.000 1.258 32 I HN 0.524 nan 8.210 nan 0.000 0.430 33 E N 2.908 123.101 120.200 -0.013 0.000 2.238 33 E HA 0.726 5.076 4.350 0.000 0.000 0.267 33 E C -1.258 175.364 176.600 0.037 0.000 0.887 33 E CA -0.756 55.638 56.400 -0.010 0.000 0.769 33 E CB 2.440 32.136 29.700 -0.006 0.000 1.187 33 E HN 1.014 nan 8.360 nan 0.000 0.416 34 G N 2.895 111.703 108.800 0.013 0.000 2.667 34 G HA2 0.455 4.415 3.960 0.000 0.000 0.298 34 G HA3 0.455 4.415 3.960 0.000 0.000 0.298 34 G C -1.155 173.772 174.900 0.044 0.000 1.377 34 G CA -0.591 44.537 45.100 0.047 0.000 0.964 34 G HN 0.246 nan 8.290 nan 0.000 0.493 35 K N 1.396 121.830 120.400 0.057 0.000 2.221 35 K HA 0.370 4.690 4.320 0.000 0.000 0.258 35 K C -0.167 176.468 176.600 0.058 0.000 0.944 35 K CA -0.553 55.769 56.287 0.057 0.000 0.823 35 K CB 2.736 35.261 32.500 0.042 0.000 1.113 35 K HN 0.625 nan 8.250 nan 0.000 0.431 36 Q N 0.273 120.113 119.800 0.067 0.000 2.312 36 Q HA 0.087 4.427 4.340 0.000 0.000 0.236 36 Q C 1.128 177.137 176.000 0.016 0.000 0.965 36 Q CA -0.194 55.630 55.803 0.035 0.000 0.894 36 Q CB 1.000 29.750 28.738 0.020 0.000 1.225 36 Q HN 0.743 nan 8.270 nan 0.000 0.478 37 S N 0.146 115.846 115.700 0.001 0.000 2.440 37 S HA -0.202 4.268 4.470 0.000 0.000 0.238 37 S C 1.585 176.182 174.600 -0.005 0.000 1.010 37 S CA 1.009 59.207 58.200 -0.003 0.000 0.972 37 S CB -0.226 62.968 63.200 -0.010 0.000 0.774 37 S HN 0.665 nan 8.310 nan 0.000 0.501 38 A N 0.884 123.699 122.820 -0.009 0.000 2.235 38 A HA 0.517 4.837 4.320 0.000 0.000 0.208 38 A C 1.881 179.465 177.584 -0.000 0.000 1.172 38 A CA 0.650 52.681 52.037 -0.011 0.000 0.786 38 A CB -1.277 17.708 19.000 -0.024 0.000 0.804 38 A HN 1.472 nan 8.150 nan 0.000 0.479 39 G N -0.990 107.816 108.800 0.010 0.000 2.179 39 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 39 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 39 G C 0.518 175.437 174.900 0.032 0.000 0.977 39 G CA 0.613 45.724 45.100 0.018 0.000 0.641 39 G HN 1.024 nan 8.290 nan 0.000 0.533 40 S N -0.108 115.616 115.700 0.040 0.000 2.549 40 S HA 0.562 5.032 4.470 0.000 0.000 0.283 40 S C 0.529 175.211 174.600 0.137 0.000 1.320 40 S CA 0.872 59.121 58.200 0.082 0.000 1.058 40 S CB 1.102 64.338 63.200 0.060 0.000 0.882 40 S HN 0.971 nan 8.310 nan 0.000 0.498 41 S N 3.100 118.881 115.700 0.135 0.000 2.532 41 S HA 0.777 5.247 4.470 0.000 0.000 0.301 41 S C -1.032 173.540 174.600 -0.047 0.000 1.083 41 S CA -0.782 57.454 58.200 0.059 0.000 1.025 41 S CB 0.970 64.174 63.200 0.007 0.000 1.056 41 S HN 0.683 nan 8.310 nan 0.000 0.494 42 I N 2.619 123.081 120.570 -0.180 0.000 2.569 42 I HA 0.577 4.747 4.170 0.000 0.000 0.290 42 I C -0.941 174.989 176.117 -0.313 0.000 1.088 42 I CA 0.224 61.236 61.300 -0.479 0.000 1.047 42 I CB 2.145 39.611 38.000 -0.891 0.000 1.237 42 I HN 0.547 nan 8.210 nan 0.000 0.421 43 S N 5.325 120.825 115.700 -0.334 0.000 2.503 43 S HA 0.988 5.458 4.470 0.000 0.000 0.301 43 S C -0.944 173.532 174.600 -0.207 0.000 1.087 43 S CA -0.448 57.628 58.200 -0.207 0.000 1.042 43 S CB 1.712 64.826 63.200 -0.144 0.000 1.043 43 S HN 0.901 nan 8.310 nan 0.000 0.489 44 A N 1.435 124.191 122.820 -0.106 0.000 2.547 44 A HA 0.690 5.010 4.320 0.000 0.000 0.297 44 A C -1.093 176.491 177.584 0.001 0.000 1.056 44 A CA -0.587 51.435 52.037 -0.024 0.000 0.688 44 A CB 0.726 19.706 19.000 -0.033 0.000 1.282 44 A HN 0.817 nan 8.150 nan 0.000 0.400 45 c N 0.700 119.401 118.600 0.168 0.000 2.493 45 c HA 0.884 5.454 4.570 0.000 0.000 0.326 45 c C 0.640 174.818 174.090 0.147 0.000 1.200 45 c CA -0.576 55.800 56.329 0.077 0.000 1.739 45 c CB 1.440 44.033 42.510 0.139 0.000 2.300 45 c HN 0.922 nan 8.230 nan 0.000 0.500 46 S N 2.739 118.300 115.700 -0.231 0.000 2.473 46 S HA 0.750 5.220 4.470 0.000 0.000 0.307 46 S C -0.921 173.865 174.600 0.310 0.000 1.094 46 S CA -0.415 57.845 58.200 0.100 0.000 1.070 46 S CB 0.670 63.863 63.200 -0.012 0.000 1.019 46 S HN 0.797 nan 8.310 nan 0.000 0.480 47 M N 5.062 124.861 119.600 0.331 0.000 2.253 47 M HA 0.438 4.918 4.480 0.000 0.000 0.314 47 M C -0.663 175.634 176.300 -0.005 0.000 1.019 47 M CA -0.648 54.677 55.300 0.042 0.000 0.932 47 M CB 1.387 33.782 32.600 -0.342 0.000 1.606 47 M HN 0.659 nan 8.290 nan 0.000 0.430 48 K N 3.870 123.960 120.400 -0.516 0.000 2.401 48 K HA 0.050 4.370 4.320 0.000 0.000 0.278 48 K C -0.020 176.489 176.600 -0.152 0.000 1.018 48 K CA 0.451 56.469 56.287 -0.448 0.000 0.981 48 K CB 0.357 32.322 32.500 -0.892 0.000 0.933 48 K HN 0.909 nan 8.250 nan 0.000 0.477 49 N N 0.657 119.346 118.700 -0.019 0.000 2.828 49 N HA -0.195 4.545 4.740 0.000 0.000 0.248 49 N C -0.363 175.163 175.510 0.027 0.000 1.044 49 N CA 1.364 54.416 53.050 0.004 0.000 0.851 49 N CB -1.624 36.843 38.487 -0.033 0.000 1.136 49 N HN 0.751 nan 8.380 nan 0.000 0.572 50 S N -0.766 114.983 115.700 0.082 0.000 2.617 50 S HA 0.406 4.876 4.470 0.000 0.000 0.259 50 S C 1.790 176.444 174.600 0.091 0.000 1.301 50 S CA 0.178 58.459 58.200 0.136 0.000 0.984 50 S CB 1.385 64.790 63.200 0.342 0.000 0.954 50 S HN 0.361 nan 8.310 nan 0.000 0.572 51 S N 0.888 116.624 115.700 0.060 0.000 2.444 51 S HA -0.194 4.276 4.470 0.000 0.000 0.225 51 S C 1.799 176.348 174.600 -0.086 0.000 1.042 51 S CA 1.359 59.546 58.200 -0.021 0.000 1.132 51 S CB -1.356 61.817 63.200 -0.045 0.000 1.099 51 S HN 1.147 nan 8.310 nan 0.000 0.417 52 V N -0.620 119.186 119.914 -0.181 0.000 2.492 52 V HA 0.256 4.376 4.120 0.000 0.000 0.241 52 V C 1.174 176.977 176.094 -0.484 0.000 1.041 52 V CA 0.568 62.597 62.300 -0.452 0.000 1.057 52 V CB -0.413 30.974 31.823 -0.726 0.000 0.711 52 V HN 0.714 nan 8.190 nan 0.000 0.468 53 W N 0.290 121.618 121.300 0.047 0.000 3.239 53 W HA 0.469 5.129 4.660 -0.000 0.000 0.348 53 W C 2.058 178.683 176.519 0.176 0.000 1.183 53 W CA 0.167 57.570 57.345 0.097 0.000 1.819 53 W CB -0.109 29.397 29.460 0.076 0.000 1.091 53 W HN 0.278 nan 8.180 nan 0.000 0.629 54 G N 0.863 109.846 108.800 0.306 0.000 2.443 54 G HA2 -0.178 3.782 3.960 0.000 0.000 0.219 54 G HA3 -0.178 3.782 3.960 0.000 0.000 0.219 54 G C 1.705 176.771 174.900 0.278 0.000 1.131 54 G CA 1.077 46.349 45.100 0.286 0.000 0.775 54 G HN 0.265 nan 8.290 nan 0.000 0.547 55 A N 1.101 124.054 122.820 0.222 0.000 2.019 55 A HA 0.029 4.349 4.320 0.000 0.000 0.219 55 A C 2.456 180.189 177.584 0.247 0.000 1.164 55 A CA 2.137 54.291 52.037 0.195 0.000 0.644 55 A CB -0.389 18.692 19.000 0.135 0.000 0.805 55 A HN 0.738 nan 8.150 nan 0.000 0.449 56 S N -1.719 114.167 115.700 0.309 0.000 2.597 56 S HA 0.146 4.616 4.470 0.000 0.000 0.224 56 S C 1.196 176.008 174.600 0.353 0.000 0.955 56 S CA 0.206 58.585 58.200 0.299 0.000 0.933 56 S CB -0.720 62.655 63.200 0.292 0.000 0.788 56 S HN 0.465 nan 8.310 nan 0.000 0.488 57 F N 4.128 124.243 119.950 0.274 0.000 2.065 57 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 57 F C 2.494 178.512 175.800 0.364 0.000 1.112 57 F CA 2.079 60.286 58.000 0.345 0.000 1.212 57 F CB -0.771 38.394 39.000 0.274 0.000 0.975 57 F HN 0.408 nan 8.300 nan 0.000 0.476 58 S N -1.221 114.548 115.700 0.115 0.000 2.387 58 S HA -0.151 4.319 4.470 0.000 0.000 0.226 58 S C 1.929 176.538 174.600 0.015 0.000 1.026 58 S CA 1.398 59.573 58.200 -0.041 0.000 0.972 58 S CB -1.209 62.067 63.200 0.127 0.000 0.814 58 S HN 0.471 nan 8.310 nan 0.000 0.477 59 T N 3.091 117.694 114.554 0.082 0.000 2.708 59 T HA 0.093 4.444 4.350 0.000 0.000 0.266 59 T C 1.719 176.457 174.700 0.063 0.000 1.037 59 T CA 1.539 63.681 62.100 0.069 0.000 1.146 59 T CB -0.535 68.392 68.868 0.099 0.000 0.865 59 T HN 0.301 nan 8.240 nan 0.000 0.435 60 L N -0.419 120.888 121.223 0.141 0.000 2.156 60 L HA -0.030 4.310 4.340 0.000 0.000 0.208 60 L C 2.352 179.275 176.870 0.089 0.000 1.095 60 L CA 1.163 56.140 54.840 0.228 0.000 0.770 60 L CB -0.521 41.783 42.059 0.408 0.000 0.914 60 L HN 0.282 nan 8.230 nan 0.000 0.439 61 Y N 1.307 121.409 120.300 -0.331 0.000 2.114 61 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 61 Y C 2.500 178.145 175.900 -0.424 0.000 1.143 61 Y CA 1.760 59.322 58.100 -0.898 0.000 1.135 61 Y CB -0.231 37.648 38.460 -0.969 0.000 0.980 61 Y HN 0.189 nan 8.280 nan 0.000 0.499 62 N N 0.269 118.806 118.700 -0.272 0.000 2.104 62 N HA -0.205 4.535 4.740 0.000 0.000 0.190 62 N C 1.837 177.202 175.510 -0.242 0.000 1.024 62 N CA 1.665 54.564 53.050 -0.251 0.000 0.853 62 N CB -0.566 37.867 38.487 -0.090 0.000 1.008 62 N HN 0.440 nan 8.380 nan 0.000 0.424 63 Q N 0.604 120.294 119.800 -0.184 0.000 2.083 63 Q HA 0.162 4.502 4.340 0.000 0.000 0.198 63 Q C 1.840 177.755 176.000 -0.141 0.000 0.969 63 Q CA 1.480 57.144 55.803 -0.231 0.000 0.838 63 Q CB -0.416 28.246 28.738 -0.128 0.000 0.900 63 Q HN 0.350 nan 8.270 nan 0.000 0.436 64 A N -0.129 122.712 122.820 0.035 0.000 1.930 64 A HA -0.110 4.210 4.320 0.000 0.000 0.217 64 A C 1.952 179.710 177.584 0.290 0.000 1.175 64 A CA 1.337 53.530 52.037 0.261 0.000 0.627 64 A CB -0.678 18.509 19.000 0.312 0.000 0.815 64 A HN 0.441 nan 8.150 nan 0.000 0.443 65 L N -1.769 119.444 121.223 -0.016 0.000 2.109 65 L HA -0.062 4.278 4.340 0.000 0.000 0.207 65 L C 2.238 179.072 176.870 -0.059 0.000 1.086 65 L CA 1.965 56.675 54.840 -0.218 0.000 0.760 65 L CB -0.788 40.821 42.059 -0.751 0.000 0.910 65 L HN 0.530 nan 8.230 nan 0.000 0.437 66 Y N -0.908 119.269 120.300 -0.204 0.000 2.128 66 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 66 Y C 2.084 177.957 175.900 -0.046 0.000 1.154 66 Y CA 2.026 60.006 58.100 -0.199 0.000 1.149 66 Y CB -0.337 37.903 38.460 -0.368 0.000 0.976 66 Y HN 0.187 nan 8.280 nan 0.000 0.505 67 F N -1.284 118.783 119.950 0.194 0.000 2.259 67 F HA -0.132 4.395 4.527 0.000 0.000 0.298 67 F C 2.249 178.096 175.800 0.078 0.000 1.088 67 F CA 0.914 58.993 58.000 0.133 0.000 1.358 67 F CB -1.521 37.609 39.000 0.216 0.000 1.040 67 F HN 0.202 nan 8.300 nan 0.000 0.505 68 Y N 1.028 121.451 120.300 0.204 0.000 2.224 68 Y HA -0.252 4.298 4.550 -0.000 0.000 0.289 68 Y C 2.369 178.272 175.900 0.005 0.000 1.146 68 Y CA 2.206 60.380 58.100 0.123 0.000 1.182 68 Y CB -0.789 37.767 38.460 0.159 0.000 0.983 68 Y HN -0.021 nan 8.280 nan 0.000 0.524 69 T N -0.950 113.549 114.554 -0.091 0.000 2.777 69 T HA -0.167 4.183 4.350 0.000 0.000 0.266 69 T C 1.886 176.432 174.700 -0.255 0.000 1.040 69 T CA 2.154 64.119 62.100 -0.226 0.000 1.141 69 T CB -0.756 67.990 68.868 -0.203 0.000 0.868 69 T HN 0.634 nan 8.240 nan 0.000 0.444 70 T N -0.737 113.667 114.554 -0.250 0.000 2.985 70 T HA 0.250 4.600 4.350 0.000 0.000 0.266 70 T C 1.991 176.626 174.700 -0.109 0.000 1.076 70 T CA 1.114 63.100 62.100 -0.190 0.000 1.135 70 T CB -0.616 68.144 68.868 -0.180 0.000 0.890 70 T HN 0.576 nan 8.240 nan 0.000 0.480 71 G N 1.941 110.686 108.800 -0.091 0.000 2.148 71 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 71 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 71 G C -0.042 174.839 174.900 -0.032 0.000 0.981 71 G CA 0.310 45.363 45.100 -0.078 0.000 0.670 71 G HN 1.109 nan 8.290 nan 0.000 0.528 72 Q N 0.140 119.938 119.800 -0.003 0.000 2.394 72 Q HA 0.549 4.889 4.340 0.000 0.000 0.248 72 Q C -2.644 173.316 176.000 -0.068 0.000 0.992 72 Q CA -1.703 54.089 55.803 -0.019 0.000 0.888 72 Q CB 0.766 29.515 28.738 0.019 0.000 1.257 72 Q HN 0.233 nan 8.270 nan 0.000 0.462 73 P HA 0.048 nan 4.420 nan 0.000 0.276 73 P C -0.811 176.398 177.300 -0.152 0.000 1.243 73 P CA -0.196 62.856 63.100 -0.080 0.000 0.768 73 P CB 1.006 32.676 31.700 -0.049 0.000 0.856 74 V N 1.285 121.091 119.914 -0.180 0.000 3.158 74 V HA 0.663 4.784 4.120 0.000 0.000 0.311 74 V C -0.414 175.604 176.094 -0.128 0.000 1.181 74 V CA -1.441 60.699 62.300 -0.266 0.000 1.054 74 V CB 2.254 33.730 31.823 -0.578 0.000 1.085 74 V HN 0.365 nan 8.190 nan 0.000 0.446 75 R N 0.763 121.197 120.500 -0.110 0.000 2.294 75 R HA 0.700 5.040 4.340 0.000 0.000 0.319 75 R C -1.592 174.667 176.300 -0.068 0.000 0.984 75 R CA -0.660 55.371 56.100 -0.114 0.000 0.861 75 R CB 1.280 31.454 30.300 -0.211 0.000 1.104 75 R HN 0.760 nan 8.270 nan 0.000 0.451 76 I N 5.256 125.803 120.570 -0.039 0.000 2.312 76 I HA 0.205 4.375 4.170 0.000 0.000 0.290 76 I C -0.859 175.264 176.117 0.010 0.000 1.008 76 I CA -0.245 61.084 61.300 0.047 0.000 1.226 76 I CB 0.923 38.955 38.000 0.054 0.000 1.371 76 I HN 0.532 nan 8.210 nan 0.000 0.468 77 Y N 7.291 127.613 120.300 0.036 0.000 2.327 77 Y HA 0.459 5.009 4.550 0.000 0.000 0.336 77 Y C -0.156 175.698 175.900 -0.076 0.000 1.035 77 Y CA -0.298 57.759 58.100 -0.071 0.000 1.165 77 Y CB 0.624 38.977 38.460 -0.178 0.000 1.181 77 Y HN 0.527 nan 8.280 nan 0.000 0.494 78 Y N -0.642 119.602 120.300 -0.093 0.000 2.609 78 Y HA 0.687 5.237 4.550 -0.000 0.000 0.342 78 Y C -1.212 174.556 175.900 -0.219 0.000 1.058 78 Y CA -1.600 56.386 58.100 -0.190 0.000 1.055 78 Y CB 1.672 40.031 38.460 -0.169 0.000 1.292 78 Y HN 0.503 nan 8.280 nan 0.000 0.476 79 E N 3.932 124.031 120.200 -0.168 0.000 2.220 79 E HA 0.398 4.748 4.350 0.000 0.000 0.256 79 E C -2.897 173.710 176.600 0.013 0.000 0.881 79 E CA -2.778 53.536 56.400 -0.144 0.000 0.766 79 E CB 2.065 31.703 29.700 -0.103 0.000 1.187 79 E HN 0.469 nan 8.360 nan 0.000 0.419 80 P HA 0.118 nan 4.420 nan 0.000 0.272 80 P C 0.540 177.841 177.300 0.002 0.000 1.223 80 P CA 0.596 63.756 63.100 0.098 0.000 0.784 80 P CB 0.884 32.676 31.700 0.155 0.000 0.923 81 G N 0.815 109.605 108.800 -0.015 0.000 2.143 81 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 81 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 81 G C 0.703 175.546 174.900 -0.096 0.000 0.991 81 G CA 0.159 45.243 45.100 -0.027 0.000 0.689 81 G HN 0.378 nan 8.290 nan 0.000 0.522 82 V N -1.057 118.705 119.914 -0.252 0.000 2.346 82 V HA 0.121 4.241 4.120 0.000 0.000 0.244 82 V C 1.526 177.377 176.094 -0.405 0.000 1.037 82 V CA 1.648 63.669 62.300 -0.464 0.000 1.029 82 V CB -0.325 31.004 31.823 -0.823 0.000 0.663 82 V HN 0.463 nan 8.190 nan 0.000 0.454 83 W N 0.594 121.913 121.300 0.031 0.000 2.322 83 W HA 0.428 5.088 4.660 0.000 0.000 0.307 83 W C 1.081 177.614 176.519 0.023 0.000 1.220 83 W CA 0.026 57.353 57.345 -0.029 0.000 1.210 83 W CB 0.411 29.841 29.460 -0.051 0.000 1.223 83 W HN 0.067 nan 8.180 nan 0.000 0.511 84 T N -1.651 113.045 114.554 0.237 0.000 3.003 84 T HA 0.011 4.361 4.350 0.000 0.000 0.261 84 T C -0.090 174.717 174.700 0.179 0.000 1.003 84 T CA -0.213 61.983 62.100 0.161 0.000 0.917 84 T CB -0.461 68.469 68.868 0.103 0.000 1.084 84 T HN 0.236 nan 8.240 nan 0.000 0.522 85 Y N 4.459 124.798 120.300 0.066 0.000 2.650 85 Y HA 0.303 4.853 4.550 0.000 0.000 0.342 85 Y C -1.830 174.137 175.900 0.112 0.000 1.110 85 Y CA -2.783 55.349 58.100 0.054 0.000 1.438 85 Y CB 0.846 39.302 38.460 -0.007 0.000 1.181 85 Y HN -0.014 nan 8.280 nan 0.000 0.526 86 P HA -0.157 nan 4.420 nan 0.000 0.215 86 P C -1.367 175.764 177.300 -0.281 0.000 1.157 86 P CA 1.966 64.923 63.100 -0.238 0.000 0.874 86 P CB -0.578 30.998 31.700 -0.205 0.000 0.790 87 P HA -0.142 nan 4.420 nan 0.000 0.218 87 P C 1.470 178.713 177.300 -0.096 0.000 1.149 87 P CA 0.973 63.907 63.100 -0.277 0.000 0.817 87 P CB -0.487 31.041 31.700 -0.285 0.000 0.785 88 F N 0.215 120.069 119.950 -0.161 0.000 2.113 88 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 88 F C 1.980 177.751 175.800 -0.048 0.000 1.103 88 F CA 1.280 59.261 58.000 -0.031 0.000 1.248 88 F CB -0.566 38.472 39.000 0.063 0.000 0.999 88 F HN -0.321 nan 8.300 nan 0.000 0.475 89 V N 0.665 120.715 119.914 0.226 0.000 2.343 89 V HA -0.315 3.805 4.120 0.000 0.000 0.247 89 V C 2.408 178.503 176.094 0.001 0.000 1.051 89 V CA 2.254 64.643 62.300 0.148 0.000 1.036 89 V CB -0.824 31.082 31.823 0.140 0.000 0.654 89 V HN 0.298 nan 8.190 nan 0.000 0.451 90 K N 0.339 120.715 120.400 -0.040 0.000 2.026 90 K HA -0.150 4.170 4.320 0.000 0.000 0.208 90 K C 2.185 178.727 176.600 -0.096 0.000 1.048 90 K CA 1.596 57.844 56.287 -0.065 0.000 0.929 90 K CB -0.300 32.157 32.500 -0.072 0.000 0.713 90 K HN 0.428 nan 8.250 nan 0.000 0.439 91 A N 0.348 123.084 122.820 -0.139 0.000 1.968 91 A HA 0.025 4.345 4.320 0.000 0.000 0.217 91 A C 1.687 179.131 177.584 -0.232 0.000 1.169 91 A CA 1.020 52.948 52.037 -0.180 0.000 0.638 91 A CB -0.058 18.822 19.000 -0.200 0.000 0.812 91 A HN 0.269 nan 8.150 nan 0.000 0.446 92 L N -3.708 117.337 121.223 -0.296 0.000 3.635 92 L HA 0.411 4.751 4.340 0.000 0.000 0.185 92 L C 0.646 177.428 176.870 -0.146 0.000 1.293 92 L CA 0.583 55.243 54.840 -0.299 0.000 1.200 92 L CB 0.502 42.214 42.059 -0.578 0.000 1.655 92 L HN 0.214 nan 8.230 nan 0.000 0.762 93 T N -2.078 112.442 114.554 -0.056 0.000 2.770 93 T HA 0.146 4.496 4.350 0.000 0.000 0.323 93 T C -0.017 174.881 174.700 0.331 0.000 1.683 93 T CA 0.097 62.250 62.100 0.089 0.000 1.024 93 T CB 1.172 70.062 68.868 0.038 0.000 1.557 93 T HN 0.313 nan 8.240 nan 0.000 0.494 94 S N 1.683 117.532 115.700 0.248 0.000 2.528 94 S HA 0.161 4.631 4.470 0.000 0.000 0.219 94 S C 0.574 175.246 174.600 0.120 0.000 0.985 94 S CA -0.096 58.266 58.200 0.269 0.000 0.914 94 S CB -0.265 63.008 63.200 0.122 0.000 0.776 94 S HN 0.622 nan 8.310 nan 0.000 0.526 95 N N 3.288 122.066 118.700 0.131 0.000 2.452 95 N HA 0.417 5.157 4.740 0.000 0.000 0.266 95 N C -0.341 175.229 175.510 0.100 0.000 1.209 95 N CA 0.372 53.453 53.050 0.052 0.000 0.929 95 N CB 0.996 39.464 38.487 -0.031 0.000 1.063 95 N HN 0.513 nan 8.380 nan 0.000 0.472 96 A N 2.337 125.070 122.820 -0.146 0.000 2.366 96 A HA 0.294 4.614 4.320 0.000 0.000 0.272 96 A C 0.120 177.673 177.584 -0.052 0.000 1.135 96 A CA -0.604 51.396 52.037 -0.062 0.000 0.804 96 A CB 0.231 19.023 19.000 -0.346 0.000 1.064 96 A HN 0.636 nan 8.150 nan 0.000 0.499 97 L N 3.722 124.970 121.223 0.041 0.000 2.360 97 L HA 0.357 4.697 4.340 0.000 0.000 0.276 97 L C 0.451 177.239 176.870 -0.137 0.000 1.121 97 L CA 0.743 55.572 54.840 -0.018 0.000 0.845 97 L CB 1.155 43.216 42.059 0.004 0.000 1.143 97 L HN 0.412 nan 8.230 nan 0.000 0.452 98 V N 4.054 123.823 119.914 -0.242 0.000 3.562 98 V HA 0.597 4.717 4.120 0.000 0.000 0.270 98 V C 0.707 176.635 176.094 -0.278 0.000 1.418 98 V CA 0.509 62.468 62.300 -0.569 0.000 1.033 98 V CB 0.226 31.428 31.823 -1.034 0.000 0.820 98 V HN 0.973 nan 8.190 nan 0.000 0.441 99 G N -0.226 108.551 108.800 -0.039 0.000 2.368 99 G HA2 0.583 4.543 3.960 0.000 0.000 0.293 99 G HA3 0.583 4.543 3.960 0.000 0.000 0.293 99 G C -2.135 172.963 174.900 0.329 0.000 1.467 99 G CA -0.547 44.560 45.100 0.012 0.000 0.804 99 G HN 0.020 nan 8.290 nan 0.000 0.535 100 L N 0.037 121.463 121.223 0.339 0.000 2.434 100 L HA 0.792 5.132 4.340 0.000 0.000 0.260 100 L C -0.330 176.807 176.870 0.444 0.000 0.983 100 L CA -0.835 54.267 54.840 0.437 0.000 0.820 100 L CB 2.629 44.984 42.059 0.494 0.000 1.361 100 L HN 0.587 nan 8.230 nan 0.000 0.410 101 S N -0.363 115.553 115.700 0.359 0.000 2.540 101 S HA 0.530 5.000 4.470 0.000 0.000 0.275 101 S C -0.493 174.161 174.600 0.092 0.000 1.123 101 S CA -0.730 57.656 58.200 0.309 0.000 0.907 101 S CB 2.196 65.594 63.200 0.331 0.000 1.081 101 S HN 0.711 nan 8.310 nan 0.000 0.476 102 T N -0.464 114.194 114.554 0.173 0.000 2.900 102 T HA 0.479 4.829 4.350 0.000 0.000 0.307 102 T C 0.014 174.750 174.700 0.061 0.000 1.065 102 T CA -0.375 61.748 62.100 0.038 0.000 1.105 102 T CB -0.144 68.818 68.868 0.156 0.000 0.979 102 T HN 0.568 nan 8.240 nan 0.000 0.544 103 c N 2.698 121.295 118.600 -0.004 0.000 2.455 103 c HA 0.581 5.151 4.570 0.000 0.000 0.320 103 c C 2.070 176.169 174.090 0.016 0.000 1.226 103 c CA -0.255 56.082 56.329 0.014 0.000 1.569 103 c CB 1.343 43.838 42.510 -0.025 0.000 2.200 103 c HN 1.136 nan 8.230 nan 0.000 0.491 104 T N -1.217 113.355 114.554 0.029 0.000 3.009 104 T HA 0.091 4.441 4.350 0.000 0.000 0.258 104 T C 0.747 175.451 174.700 0.007 0.000 1.063 104 T CA 1.290 63.401 62.100 0.018 0.000 1.139 104 T CB -0.167 68.716 68.868 0.026 0.000 0.890 104 T HN 0.830 nan 8.240 nan 0.000 0.471 105 T N -0.880 113.676 114.554 0.005 0.000 2.742 105 T HA 0.511 4.861 4.350 0.000 0.000 0.282 105 T C 1.349 176.040 174.700 -0.015 0.000 1.025 105 T CA -0.006 62.091 62.100 -0.005 0.000 1.020 105 T CB 1.493 70.359 68.868 -0.004 0.000 1.317 105 T HN 0.086 nan 8.240 nan 0.000 0.538 106 S N -0.231 115.457 115.700 -0.021 0.000 2.442 106 S HA -0.082 4.388 4.470 0.000 0.000 0.236 106 S C 1.671 176.247 174.600 -0.040 0.000 1.007 106 S CA 1.649 59.831 58.200 -0.030 0.000 0.965 106 S CB -1.218 61.963 63.200 -0.031 0.000 0.773 106 S HN 1.158 nan 8.310 nan 0.000 0.504 107 T N -2.537 111.996 114.554 -0.035 0.000 2.958 107 T HA 0.310 4.660 4.350 0.000 0.000 0.256 107 T C 0.185 174.867 174.700 -0.030 0.000 0.983 107 T CA -0.388 61.686 62.100 -0.044 0.000 0.924 107 T CB -0.086 68.754 68.868 -0.046 0.000 1.136 107 T HN 0.396 nan 8.240 nan 0.000 0.506 108 E N 0.711 120.905 120.200 -0.011 0.000 2.109 108 E HA 0.525 4.875 4.350 0.000 0.000 0.278 108 E C -1.258 175.362 176.600 0.033 0.000 0.954 108 E CA -0.715 55.692 56.400 0.013 0.000 0.779 108 E CB 0.725 30.439 29.700 0.022 0.000 1.093 108 E HN 0.442 nan 8.360 nan 0.000 0.401 109 c N 3.597 122.228 118.600 0.051 0.000 2.994 109 c HA 0.408 4.978 4.570 0.000 0.000 0.304 109 c C -0.538 173.665 174.090 0.189 0.000 1.273 109 c CA -1.106 55.281 56.329 0.095 0.000 1.537 109 c CB 0.802 43.333 42.510 0.036 0.000 2.001 109 c HN 0.779 nan 8.230 nan 0.000 0.471 110 F N 2.254 122.248 119.950 0.072 0.000 2.495 110 F HA 0.540 5.067 4.527 -0.000 0.000 0.365 110 F C 0.832 176.719 175.800 0.146 0.000 1.090 110 F CA 1.921 59.980 58.000 0.099 0.000 1.235 110 F CB -0.135 38.924 39.000 0.099 0.000 1.119 110 F HN 1.159 nan 8.300 nan 0.000 0.562 111 G N 5.621 114.127 108.800 -0.490 0.000 2.500 111 G HA2 -0.039 3.921 3.960 0.000 0.000 0.209 111 G HA3 -0.039 3.921 3.960 0.000 0.000 0.209 111 G C -2.966 171.884 174.900 -0.084 0.000 1.283 111 G CA -0.660 44.199 45.100 -0.402 0.000 0.960 111 G HN 0.705 nan 8.290 nan 0.000 0.528 112 P HA 0.468 nan 4.420 nan 0.000 0.279 112 P C -1.045 176.281 177.300 0.044 0.000 1.252 112 P CA -0.396 62.681 63.100 -0.037 0.000 0.811 112 P CB 0.709 32.244 31.700 -0.275 0.000 1.035 113 D N 1.075 121.473 120.400 -0.004 0.000 2.350 113 D HA 0.150 4.790 4.640 0.000 0.000 0.249 113 D C 0.369 176.641 176.300 -0.047 0.000 1.119 113 D CA 0.229 54.223 54.000 -0.010 0.000 0.886 113 D CB 0.681 41.467 40.800 -0.023 0.000 1.195 113 D HN 0.267 nan 8.370 nan 0.000 0.437 114 R N 2.370 122.859 120.500 -0.018 0.000 2.287 114 R HA 0.280 4.620 4.340 0.000 0.000 0.316 114 R C -0.693 175.548 176.300 -0.099 0.000 1.050 114 R CA -0.504 55.552 56.100 -0.074 0.000 0.983 114 R CB 0.227 30.526 30.300 -0.001 0.000 1.140 114 R HN 0.244 nan 8.270 nan 0.000 0.528 115 K N 3.238 123.590 120.400 -0.080 0.000 2.535 115 K HA 0.233 4.553 4.320 0.000 0.000 0.250 115 K C -1.094 175.480 176.600 -0.044 0.000 0.948 115 K CA -0.739 55.512 56.287 -0.061 0.000 0.796 115 K CB 1.934 34.407 32.500 -0.044 0.000 1.216 115 K HN 0.306 nan 8.250 nan 0.000 0.432 116 K N 0.000 120.376 120.400 -0.039 0.000 2.780 116 K HA 0.000 4.320 4.320 0.000 0.000 0.191 116 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 116 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543