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 2iyb_1_A DATA FIRST_RESID 0 DATA SEQUENCE RMSEQSICQA RAAVMVYDDA NKKWVPAGGS TGFSRVHIYH HTGNNTFRVV DATA SEQUENCE GRKIQDHQVV INCAIPKGLK YNQATQTFHQ WRDARQVYGL NFGSKEDANV DATA SEQUENCE FASAMMHALE VLNS 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.254 176.300 -0.077 0.000 0.893 0 R CA 0.000 56.069 56.100 -0.051 0.000 0.921 0 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 1 M N 3.583 123.123 119.600 -0.099 0.000 2.611 1 M HA 0.357 4.837 4.480 -0.000 0.000 0.361 1 M C -0.136 176.057 176.300 -0.177 0.000 1.761 1 M CA 0.226 55.447 55.300 -0.132 0.000 1.145 1 M CB 0.084 32.591 32.600 -0.155 0.000 2.121 1 M HN 0.460 nan 8.290 nan 0.000 0.465 2 S N 3.918 119.537 115.700 -0.135 0.000 2.566 2 S HA 0.041 4.511 4.470 -0.000 0.000 0.280 2 S C 0.063 174.559 174.600 -0.173 0.000 1.343 2 S CA -0.455 57.662 58.200 -0.139 0.000 1.036 2 S CB 0.236 63.380 63.200 -0.092 0.000 0.866 2 S HN 0.716 nan 8.310 nan 0.000 0.526 3 E N 1.400 121.497 120.200 -0.173 0.000 2.437 3 E HA -0.008 4.342 4.350 -0.000 0.000 0.263 3 E C -0.179 176.445 176.600 0.040 0.000 1.030 3 E CA 0.088 56.418 56.400 -0.117 0.000 0.934 3 E CB 0.357 30.006 29.700 -0.084 0.000 0.943 3 E HN 0.366 nan 8.360 nan 0.000 0.444 4 Q N 1.340 121.166 119.800 0.043 0.000 2.274 4 Q HA 0.146 4.486 4.340 -0.000 0.000 0.256 4 Q C -0.607 175.497 176.000 0.174 0.000 0.927 4 Q CA -0.141 55.714 55.803 0.086 0.000 0.939 4 Q CB 1.835 30.573 28.738 0.000 0.000 1.201 4 Q HN 0.333 nan 8.270 nan 0.000 0.426 5 S N 2.844 118.604 115.700 0.099 0.000 2.465 5 S HA 0.290 4.760 4.470 -0.000 0.000 0.279 5 S C 1.019 175.617 174.600 -0.003 0.000 1.201 5 S CA -0.499 57.629 58.200 -0.121 0.000 1.053 5 S CB -0.021 63.115 63.200 -0.107 0.000 0.953 5 S HN 0.628 nan 8.310 nan 0.000 0.488 6 I N 2.756 123.326 120.570 -0.000 0.000 4.018 6 I HA 0.408 4.577 4.170 -0.000 0.000 0.337 6 I C 0.122 176.229 176.117 -0.016 0.000 1.327 6 I CA -0.561 60.763 61.300 0.040 0.000 1.100 6 I CB -0.012 38.072 38.000 0.141 0.000 1.025 6 I HN 0.643 nan 8.210 nan 0.000 0.396 7 C N 0.051 119.324 119.300 -0.045 0.000 3.284 7 C HA 0.740 5.199 4.460 -0.000 0.000 0.338 7 C C -1.551 173.395 174.990 -0.074 0.000 1.237 7 C CA -0.458 58.532 59.018 -0.047 0.000 1.276 7 C CB 1.383 29.083 27.740 -0.067 0.000 1.601 7 C HN 0.420 nan 8.230 nan 0.000 0.494 8 Q N 1.522 121.273 119.800 -0.081 0.000 2.337 8 Q HA 0.747 5.087 4.340 -0.000 0.000 0.264 8 Q C -0.311 175.667 176.000 -0.036 0.000 1.007 8 Q CA 0.100 55.777 55.803 -0.210 0.000 0.727 8 Q CB 1.815 30.415 28.738 -0.231 0.000 1.256 8 Q HN 1.239 nan 8.270 nan 0.000 0.467 9 A N 2.302 125.159 122.820 0.062 0.000 2.330 9 A HA 0.853 5.173 4.320 -0.000 0.000 0.329 9 A C -0.745 176.923 177.584 0.139 0.000 1.135 9 A CA -0.885 51.253 52.037 0.168 0.000 0.817 9 A CB 1.062 20.284 19.000 0.370 0.000 1.269 9 A HN 0.645 nan 8.150 nan 0.000 0.469 10 R N 0.302 120.919 120.500 0.194 0.000 2.229 10 R HA 0.631 4.971 4.340 -0.000 0.000 0.328 10 R C -0.444 176.048 176.300 0.320 0.000 1.009 10 R CA 0.094 56.333 56.100 0.230 0.000 0.864 10 R CB 1.553 31.963 30.300 0.184 0.000 1.085 10 R HN 0.861 nan 8.270 nan 0.000 0.453 11 A N 1.700 124.609 122.820 0.149 0.000 2.549 11 A HA 0.722 5.042 4.320 -0.000 0.000 0.297 11 A C -1.211 176.034 177.584 -0.565 0.000 1.061 11 A CA -0.820 51.066 52.037 -0.251 0.000 0.690 11 A CB 1.752 20.302 19.000 -0.750 0.000 1.287 11 A HN 0.699 nan 8.150 nan 0.000 0.402 12 A N 1.295 123.428 122.820 -1.146 0.000 2.302 12 A HA 0.562 4.882 4.320 -0.000 0.000 0.295 12 A C -0.052 177.215 177.584 -0.529 0.000 1.235 12 A CA -0.251 51.216 52.037 -0.950 0.000 0.876 12 A CB -0.294 18.021 19.000 -1.141 0.000 1.133 12 A HN 1.263 nan 8.150 nan 0.000 0.533 13 V N 4.644 124.358 119.914 -0.333 0.000 2.530 13 V HA 0.336 4.456 4.120 -0.000 0.000 0.282 13 V C 0.409 176.432 176.094 -0.118 0.000 1.048 13 V CA 0.490 62.658 62.300 -0.219 0.000 0.997 13 V CB 0.459 32.222 31.823 -0.100 0.000 0.987 13 V HN 0.955 nan 8.190 nan 0.000 0.477 14 M N 4.836 124.395 119.600 -0.068 0.000 2.619 14 M HA 0.742 5.222 4.480 -0.000 0.000 0.297 14 M C -0.840 175.588 176.300 0.214 0.000 1.229 14 M CA -0.861 54.500 55.300 0.102 0.000 0.860 14 M CB 2.590 35.308 32.600 0.197 0.000 1.741 14 M HN 0.536 nan 8.290 nan 0.000 0.462 15 V N -1.346 118.701 119.914 0.222 0.000 3.001 15 V HA 0.562 4.682 4.120 -0.000 0.000 0.314 15 V C -1.618 174.496 176.094 0.034 0.000 1.099 15 V CA -0.844 61.515 62.300 0.098 0.000 0.989 15 V CB 1.812 33.570 31.823 -0.108 0.000 1.040 15 V HN 0.798 nan 8.190 nan 0.000 0.434 16 Y N 2.077 122.093 120.300 -0.474 0.000 2.365 16 Y HA 0.522 5.072 4.550 -0.000 0.000 0.340 16 Y C 0.110 175.754 175.900 -0.427 0.000 1.016 16 Y CA -0.154 57.475 58.100 -0.785 0.000 1.196 16 Y CB 1.009 38.751 38.460 -1.198 0.000 1.167 16 Y HN 0.952 nan 8.280 nan 0.000 0.509 17 D N 5.111 125.044 120.400 -0.778 0.000 2.380 17 D HA 0.067 4.707 4.640 -0.000 0.000 0.230 17 D C 0.364 176.302 176.300 -0.602 0.000 1.154 17 D CA 0.007 53.699 54.000 -0.515 0.000 0.859 17 D CB 0.663 41.248 40.800 -0.359 0.000 1.045 17 D HN 0.674 nan 8.370 nan 0.000 0.495 18 D N 2.953 123.174 120.400 -0.298 0.000 2.144 18 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 18 D C 1.599 177.823 176.300 -0.127 0.000 0.978 18 D CA 0.971 54.895 54.000 -0.126 0.000 0.833 18 D CB 0.200 40.985 40.800 -0.025 0.000 0.961 18 D HN 0.561 nan 8.370 nan 0.000 0.470 19 A N 0.905 123.646 122.820 -0.131 0.000 2.015 19 A HA -0.106 4.213 4.320 -0.000 0.000 0.219 19 A C 1.759 179.276 177.584 -0.110 0.000 1.163 19 A CA 0.999 52.977 52.037 -0.098 0.000 0.646 19 A CB -0.061 18.889 19.000 -0.083 0.000 0.806 19 A HN 0.103 nan 8.150 nan 0.000 0.448 20 N N -0.359 118.243 118.700 -0.164 0.000 2.214 20 N HA -0.012 4.728 4.740 -0.000 0.000 0.214 20 N C -0.169 175.216 175.510 -0.208 0.000 1.132 20 N CA 0.802 53.757 53.050 -0.159 0.000 0.856 20 N CB 0.485 38.883 38.487 -0.148 0.000 1.020 20 N HN 0.460 nan 8.380 nan 0.000 0.509 21 K N 0.239 120.486 120.400 -0.255 0.000 3.213 21 K HA -0.273 4.047 4.320 -0.000 0.000 0.266 21 K C -0.157 176.234 176.600 -0.349 0.000 0.911 21 K CA 1.199 57.343 56.287 -0.238 0.000 0.684 21 K CB -2.909 29.579 32.500 -0.020 0.000 1.402 21 K HN 0.760 nan 8.250 nan 0.000 0.465 22 K N -2.299 117.656 120.400 -0.741 0.000 2.499 22 K HA 0.673 4.993 4.320 -0.000 0.000 0.277 22 K C -0.896 175.252 176.600 -0.754 0.000 1.025 22 K CA -1.389 54.597 56.287 -0.502 0.000 0.900 22 K CB 1.065 33.454 32.500 -0.185 0.000 1.494 22 K HN 0.107 nan 8.250 nan 0.000 0.442 23 W N 1.596 122.767 121.300 -0.214 0.000 2.261 23 W HA 0.423 5.083 4.660 -0.000 0.000 0.323 23 W C -0.052 176.394 176.519 -0.121 0.000 1.243 23 W CA -0.163 57.122 57.345 -0.100 0.000 1.210 23 W CB 1.643 31.113 29.460 0.017 0.000 1.149 23 W HN 0.432 nan 8.180 nan 0.000 0.562 24 V N 0.840 120.836 119.914 0.136 0.000 3.040 24 V HA 0.674 4.794 4.120 -0.000 0.000 0.312 24 V C -2.756 173.382 176.094 0.074 0.000 1.115 24 V CA -3.587 58.743 62.300 0.050 0.000 0.998 24 V CB 1.636 33.434 31.823 -0.042 0.000 1.042 24 V HN 0.275 nan 8.190 nan 0.000 0.433 25 P HA 0.377 nan 4.420 nan 0.000 0.271 25 P C -0.232 177.074 177.300 0.011 0.000 1.216 25 P CA 0.336 63.443 63.100 0.011 0.000 0.771 25 P CB 0.596 32.293 31.700 -0.006 0.000 0.864 26 A N 3.135 125.962 122.820 0.013 0.000 2.440 26 A HA 0.478 4.798 4.320 -0.000 0.000 0.251 26 A C 1.510 179.108 177.584 0.023 0.000 1.089 26 A CA 0.593 52.644 52.037 0.024 0.000 0.779 26 A CB -1.120 17.908 19.000 0.047 0.000 1.022 26 A HN 0.849 nan 8.150 nan 0.000 0.492 27 G N 0.698 109.514 108.800 0.027 0.000 2.179 27 G HA2 0.129 4.089 3.960 -0.000 0.000 0.260 27 G HA3 0.129 4.089 3.960 -0.000 0.000 0.260 27 G C 1.651 176.560 174.900 0.016 0.000 0.977 27 G CA 1.016 46.132 45.100 0.028 0.000 0.641 27 G HN 2.797 nan 8.290 nan 0.000 0.533 28 G N -1.718 107.086 108.800 0.007 0.000 2.176 28 G HA2 0.185 4.145 3.960 -0.000 0.000 0.253 28 G HA3 0.185 4.145 3.960 -0.000 0.000 0.253 28 G C 0.526 175.427 174.900 0.002 0.000 0.979 28 G CA 1.493 46.594 45.100 0.001 0.000 0.641 28 G HN 2.593 nan 8.290 nan 0.000 0.530 29 S N -0.476 115.228 115.700 0.006 0.000 2.549 29 S HA 0.779 5.249 4.470 -0.000 0.000 0.280 29 S C -0.077 174.527 174.600 0.006 0.000 1.109 29 S CA 0.522 58.727 58.200 0.008 0.000 0.905 29 S CB 1.992 65.199 63.200 0.012 0.000 1.081 29 S HN 1.598 nan 8.310 nan 0.000 0.477 30 T N -0.383 114.176 114.554 0.009 0.000 2.802 30 T HA 0.633 4.983 4.350 -0.000 0.000 0.305 30 T C 0.766 175.482 174.700 0.027 0.000 1.053 30 T CA 0.116 62.222 62.100 0.010 0.000 1.058 30 T CB 0.052 68.935 68.868 0.024 0.000 0.988 30 T HN 2.299 nan 8.240 nan 0.000 0.539 31 G N 0.445 109.268 108.800 0.038 0.000 2.435 31 G HA2 0.238 4.198 3.960 -0.000 0.000 0.603 31 G HA3 0.238 4.198 3.960 -0.000 0.000 0.603 31 G C -0.932 174.006 174.900 0.063 0.000 1.496 31 G CA -1.247 43.913 45.100 0.101 0.000 0.896 31 G HN 0.712 nan 8.290 nan 0.000 0.657 32 F N 1.173 121.126 119.950 0.005 0.000 2.459 32 F HA 0.562 5.089 4.527 -0.000 0.000 0.346 32 F C 1.271 177.081 175.800 0.017 0.000 1.128 32 F CA 0.639 58.637 58.000 -0.003 0.000 1.268 32 F CB 1.541 40.541 39.000 -0.001 0.000 1.161 32 F HN 0.432 nan 8.300 nan 0.000 0.583 33 S N 2.176 117.935 115.700 0.097 0.000 2.621 33 S HA 0.521 4.990 4.470 -0.000 0.000 0.302 33 S C -0.552 174.121 174.600 0.122 0.000 1.093 33 S CA -0.876 57.386 58.200 0.103 0.000 1.017 33 S CB 1.730 64.956 63.200 0.044 0.000 1.077 33 S HN 0.500 nan 8.310 nan 0.000 0.517 34 R N 1.469 122.049 120.500 0.133 0.000 2.221 34 R HA 0.523 4.863 4.340 -0.000 0.000 0.327 34 R C -1.490 174.858 176.300 0.080 0.000 1.033 34 R CA -0.212 55.936 56.100 0.081 0.000 0.887 34 R CB 0.344 30.697 30.300 0.088 0.000 1.057 34 R HN 0.413 nan 8.270 nan 0.000 0.455 35 V N 5.135 125.053 119.914 0.007 0.000 2.409 35 V HA 0.340 4.460 4.120 -0.000 0.000 0.291 35 V C -0.164 175.980 176.094 0.084 0.000 1.020 35 V CA -0.792 61.570 62.300 0.104 0.000 0.848 35 V CB 1.358 33.189 31.823 0.013 0.000 0.990 35 V HN 0.808 nan 8.190 nan 0.000 0.430 36 H N 4.193 123.358 119.070 0.159 0.000 2.616 36 H HA 0.585 5.141 4.556 -0.000 0.000 0.353 36 H C -0.835 174.509 175.328 0.028 0.000 1.170 36 H CA -0.760 55.274 56.048 -0.022 0.000 1.212 36 H CB 2.855 32.332 29.762 -0.475 0.000 1.653 36 H HN 0.451 nan 8.280 nan 0.000 0.537 37 I N 2.844 123.418 120.570 0.007 0.000 2.312 37 I HA 0.082 4.252 4.170 -0.000 0.000 0.290 37 I C -0.690 175.398 176.117 -0.049 0.000 1.008 37 I CA -0.417 60.871 61.300 -0.021 0.000 1.226 37 I CB 0.282 38.186 38.000 -0.161 0.000 1.371 37 I HN 0.321 nan 8.210 nan 0.000 0.468 38 Y N 5.075 125.472 120.300 0.161 0.000 2.313 38 Y HA 0.239 4.789 4.550 -0.000 0.000 0.332 38 Y C 0.387 176.331 175.900 0.074 0.000 1.071 38 Y CA -0.231 57.931 58.100 0.103 0.000 1.169 38 Y CB 0.652 39.139 38.460 0.045 0.000 1.192 38 Y HN 0.463 nan 8.280 nan 0.000 0.487 39 H N 3.875 122.947 119.070 0.004 0.000 2.638 39 H HA 0.156 4.712 4.556 -0.000 0.000 0.317 39 H C -0.874 174.296 175.328 -0.263 0.000 1.006 39 H CA -0.819 54.976 56.048 -0.422 0.000 1.222 39 H CB 0.546 30.049 29.762 -0.432 0.000 1.419 39 H HN 0.717 nan 8.280 nan 0.000 0.489 40 H N 5.692 124.622 119.070 -0.233 0.000 3.067 40 H HA -0.007 4.549 4.556 -0.000 0.000 0.265 40 H C 0.823 175.914 175.328 -0.394 0.000 1.234 40 H CA 0.660 56.558 56.048 -0.249 0.000 1.452 40 H CB 0.637 30.316 29.762 -0.140 0.000 1.527 40 H HN 0.879 nan 8.280 nan 0.000 0.486 41 T N 0.307 114.476 114.554 -0.642 0.000 2.881 41 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 41 T C 2.242 176.849 174.700 -0.156 0.000 1.068 41 T CA 0.757 62.515 62.100 -0.571 0.000 1.131 41 T CB -0.201 68.359 68.868 -0.512 0.000 0.871 41 T HN 0.552 nan 8.240 nan 0.000 0.479 42 G N 2.008 110.772 108.800 -0.061 0.000 2.421 42 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 42 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 42 G C 1.448 176.442 174.900 0.156 0.000 1.171 42 G CA 0.873 46.042 45.100 0.115 0.000 0.775 42 G HN 0.677 nan 8.290 nan 0.000 0.543 43 N N -0.193 118.653 118.700 0.243 0.000 2.220 43 N HA 0.075 4.815 4.740 -0.000 0.000 0.195 43 N C -0.028 175.517 175.510 0.059 0.000 1.123 43 N CA -0.139 52.936 53.050 0.042 0.000 0.874 43 N CB 0.426 38.815 38.487 -0.164 0.000 0.995 43 N HN -0.025 nan 8.380 nan 0.000 0.498 44 N N 1.424 120.194 118.700 0.116 0.000 2.738 44 N HA -0.126 4.614 4.740 -0.000 0.000 0.249 44 N C -0.995 174.551 175.510 0.060 0.000 1.047 44 N CA 1.348 54.483 53.050 0.143 0.000 0.707 44 N CB -1.433 37.155 38.487 0.169 0.000 0.937 44 N HN 0.428 nan 8.380 nan 0.000 0.545 45 T N -2.598 111.941 114.554 -0.024 0.000 2.918 45 T HA 0.814 5.164 4.350 -0.000 0.000 0.286 45 T C -0.155 174.455 174.700 -0.150 0.000 1.026 45 T CA -0.644 61.460 62.100 0.007 0.000 1.031 45 T CB 1.792 70.650 68.868 -0.017 0.000 1.046 45 T HN 0.095 nan 8.240 nan 0.000 0.479 46 F N 0.491 120.457 119.950 0.027 0.000 2.588 46 F HA 0.746 5.273 4.527 -0.000 0.000 0.314 46 F C 0.333 176.143 175.800 0.016 0.000 1.069 46 F CA -1.149 56.860 58.000 0.016 0.000 0.931 46 F CB 2.478 41.408 39.000 -0.117 0.000 1.260 46 F HN 0.814 nan 8.300 nan 0.000 0.465 47 R N 0.123 120.766 120.500 0.240 0.000 2.707 47 R HA 0.807 5.146 4.340 -0.000 0.000 0.272 47 R C -2.293 174.126 176.300 0.199 0.000 1.011 47 R CA -1.087 55.118 56.100 0.175 0.000 0.893 47 R CB 1.504 31.898 30.300 0.156 0.000 1.233 47 R HN 0.338 nan 8.270 nan 0.000 0.464 48 V N 2.170 122.183 119.914 0.164 0.000 2.461 48 V HA 0.346 4.466 4.120 -0.000 0.000 0.275 48 V C -0.297 175.965 176.094 0.279 0.000 1.047 48 V CA -0.522 61.925 62.300 0.245 0.000 0.955 48 V CB 1.284 33.275 31.823 0.280 0.000 0.988 48 V HN 0.522 nan 8.190 nan 0.000 0.471 49 V N 3.998 124.120 119.914 0.347 0.000 2.483 49 V HA 0.798 4.918 4.120 -0.000 0.000 0.297 49 V C 0.473 176.773 176.094 0.345 0.000 1.027 49 V CA -0.335 62.169 62.300 0.340 0.000 0.855 49 V CB 1.831 33.912 31.823 0.429 0.000 0.995 49 V HN 0.963 nan 8.190 nan 0.000 0.424 50 G N 4.054 113.006 108.800 0.253 0.000 2.544 50 G HA2 0.719 4.679 3.960 -0.000 0.000 0.313 50 G HA3 0.719 4.679 3.960 -0.000 0.000 0.313 50 G C -0.883 174.127 174.900 0.183 0.000 1.316 50 G CA -0.723 44.503 45.100 0.210 0.000 0.944 50 G HN 0.571 nan 8.290 nan 0.000 0.489 51 R N 1.421 122.041 120.500 0.201 0.000 2.480 51 R HA 0.309 4.649 4.340 -0.000 0.000 0.306 51 R C -0.390 176.026 176.300 0.195 0.000 0.958 51 R CA -0.987 55.227 56.100 0.191 0.000 0.861 51 R CB 2.071 32.489 30.300 0.196 0.000 1.171 51 R HN 0.422 nan 8.270 nan 0.000 0.445 52 K N 2.220 122.721 120.400 0.169 0.000 2.511 52 K HA -0.041 4.279 4.320 -0.000 0.000 0.280 52 K C 0.984 177.707 176.600 0.205 0.000 1.008 52 K CA 0.395 56.770 56.287 0.147 0.000 1.050 52 K CB 0.366 32.925 32.500 0.099 0.000 0.889 52 K HN 0.535 nan 8.250 nan 0.000 0.484 53 I N 2.600 123.277 120.570 0.179 0.000 2.315 53 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 53 I C 2.305 178.476 176.117 0.090 0.000 1.117 53 I CA 1.259 62.671 61.300 0.187 0.000 1.404 53 I CB -0.121 37.974 38.000 0.159 0.000 1.071 53 I HN 0.768 nan 8.210 nan 0.000 0.419 54 Q N 0.602 120.425 119.800 0.039 0.000 2.046 54 Q HA -0.242 4.098 4.340 -0.000 0.000 0.200 54 Q C 0.826 176.739 176.000 -0.145 0.000 0.975 54 Q CA 2.028 57.814 55.803 -0.030 0.000 0.836 54 Q CB 0.167 28.905 28.738 0.000 0.000 0.896 54 Q HN 0.627 nan 8.270 nan 0.000 0.428 55 D N -3.100 117.218 120.400 -0.137 0.000 2.539 55 D HA -0.002 4.638 4.640 -0.000 0.000 0.232 55 D C -0.554 175.657 176.300 -0.149 0.000 1.256 55 D CA -0.160 53.726 54.000 -0.191 0.000 0.810 55 D CB -0.084 40.677 40.800 -0.066 0.000 1.090 55 D HN 0.248 nan 8.370 nan 0.000 0.519 56 H N -0.124 118.983 119.070 0.061 0.000 2.861 56 H HA -0.201 4.355 4.556 -0.000 0.000 0.289 56 H C 0.034 175.400 175.328 0.063 0.000 1.176 56 H CA 0.877 56.967 56.048 0.070 0.000 1.146 56 H CB -2.468 27.334 29.762 0.067 0.000 1.330 56 H HN 0.513 nan 8.280 nan 0.000 0.379 57 Q N 1.070 120.954 119.800 0.140 0.000 2.274 57 Q HA 0.248 4.588 4.340 -0.000 0.000 0.280 57 Q C -0.092 175.975 176.000 0.111 0.000 1.047 57 Q CA -0.105 55.759 55.803 0.102 0.000 0.907 57 Q CB 0.714 29.493 28.738 0.068 0.000 1.171 57 Q HN 0.200 nan 8.270 nan 0.000 0.381 58 V N 6.382 126.356 119.914 0.100 0.000 2.415 58 V HA -0.001 4.119 4.120 -0.000 0.000 0.267 58 V C 1.065 177.216 176.094 0.094 0.000 1.042 58 V CA 0.107 62.469 62.300 0.103 0.000 1.000 58 V CB 0.631 32.508 31.823 0.090 0.000 1.015 58 V HN 0.798 nan 8.190 nan 0.000 0.478 59 V N 3.041 123.015 119.914 0.100 0.000 3.661 59 V HA 0.515 4.635 4.120 -0.000 0.000 0.271 59 V C 0.455 176.619 176.094 0.117 0.000 1.315 59 V CA 0.450 62.803 62.300 0.089 0.000 1.072 59 V CB 0.196 32.057 31.823 0.064 0.000 0.830 59 V HN 0.613 nan 8.190 nan 0.000 0.443 60 I N 1.246 121.899 120.570 0.138 0.000 2.656 60 I HA 0.634 4.804 4.170 -0.000 0.000 0.292 60 I C -1.781 174.435 176.117 0.164 0.000 1.144 60 I CA -0.547 60.856 61.300 0.172 0.000 1.038 60 I CB 2.267 40.379 38.000 0.188 0.000 1.244 60 I HN 0.160 nan 8.210 nan 0.000 0.420 61 N N 6.419 125.211 118.700 0.154 0.000 2.710 61 N HA 0.280 5.020 4.740 -0.000 0.000 0.244 61 N C -1.977 173.603 175.510 0.117 0.000 1.321 61 N CA -0.210 52.921 53.050 0.135 0.000 0.758 61 N CB 1.201 39.753 38.487 0.109 0.000 1.284 61 N HN 0.569 nan 8.380 nan 0.000 0.530 62 C N 2.757 122.120 119.300 0.106 0.000 2.340 62 C HA 0.874 5.334 4.460 -0.000 0.000 0.323 62 C C 0.683 175.717 174.990 0.073 0.000 1.260 62 C CA -0.441 58.608 59.018 0.053 0.000 1.464 62 C CB -0.683 27.004 27.740 -0.088 0.000 2.156 62 C HN 0.758 nan 8.230 nan 0.000 0.476 63 A N 5.929 128.795 122.820 0.077 0.000 2.445 63 A HA 0.536 4.856 4.320 -0.000 0.000 0.242 63 A C -0.183 177.423 177.584 0.038 0.000 1.075 63 A CA 0.052 52.130 52.037 0.070 0.000 0.777 63 A CB 0.131 19.173 19.000 0.070 0.000 1.013 63 A HN 0.881 nan 8.150 nan 0.000 0.493 64 I N 4.338 124.920 120.570 0.020 0.000 2.330 64 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 64 I C -1.933 174.171 176.117 -0.022 0.000 1.025 64 I CA -1.777 59.486 61.300 -0.061 0.000 1.197 64 I CB 1.368 39.279 38.000 -0.149 0.000 1.358 64 I HN 0.510 nan 8.210 nan 0.000 0.467 65 P HA 0.119 nan 4.420 nan 0.000 0.277 65 P C -0.590 176.692 177.300 -0.030 0.000 1.240 65 P CA -0.750 62.352 63.100 0.004 0.000 0.798 65 P CB 0.976 32.696 31.700 0.033 0.000 0.979 66 K N 0.897 121.285 120.400 -0.021 0.000 2.504 66 K HA 0.124 4.444 4.320 -0.000 0.000 0.278 66 K C 1.023 177.610 176.600 -0.022 0.000 1.025 66 K CA 1.243 57.510 56.287 -0.034 0.000 1.093 66 K CB -0.845 31.645 32.500 -0.016 0.000 0.873 66 K HN 0.835 nan 8.250 nan 0.000 0.483 67 G N 3.536 112.315 108.800 -0.034 0.000 2.136 67 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.242 67 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.242 67 G C 0.010 174.918 174.900 0.013 0.000 0.989 67 G CA 0.139 45.234 45.100 -0.009 0.000 0.682 67 G HN 0.649 nan 8.290 nan 0.000 0.522 68 L N 1.244 122.463 121.223 -0.007 0.000 2.559 68 L HA 0.403 4.743 4.340 -0.000 0.000 0.274 68 L C 0.661 177.574 176.870 0.072 0.000 1.205 68 L CA 0.107 54.965 54.840 0.029 0.000 0.907 68 L CB 0.352 42.373 42.059 -0.064 0.000 1.153 68 L HN 0.007 nan 8.230 nan 0.000 0.490 69 K N 5.332 125.816 120.400 0.141 0.000 2.250 69 K HA 0.156 4.476 4.320 -0.000 0.000 0.285 69 K C -0.771 175.978 176.600 0.249 0.000 1.097 69 K CA -0.368 56.013 56.287 0.157 0.000 0.913 69 K CB 0.057 32.636 32.500 0.132 0.000 1.179 69 K HN 0.451 nan 8.250 nan 0.000 0.462 70 Y N 3.141 123.484 120.300 0.071 0.000 2.425 70 Y HA 0.293 4.843 4.550 -0.000 0.000 0.347 70 Y C 0.128 176.087 175.900 0.099 0.000 0.976 70 Y CA -1.356 56.806 58.100 0.104 0.000 1.190 70 Y CB 0.518 38.973 38.460 -0.007 0.000 1.136 70 Y HN 0.578 nan 8.280 nan 0.000 0.517 71 N N 5.301 123.893 118.700 -0.181 0.000 2.462 71 N HA 0.130 4.870 4.740 -0.000 0.000 0.242 71 N C -1.123 174.211 175.510 -0.292 0.000 1.010 71 N CA -0.263 52.705 53.050 -0.137 0.000 0.939 71 N CB 0.623 39.125 38.487 0.024 0.000 1.127 71 N HN 0.700 nan 8.380 nan 0.000 0.509 72 Q N 2.941 122.554 119.800 -0.312 0.000 3.027 72 Q HA 0.256 4.595 4.340 -0.000 0.000 0.260 72 Q C 0.930 176.919 176.000 -0.019 0.000 1.379 72 Q CA -0.437 55.133 55.803 -0.388 0.000 1.038 72 Q CB 0.440 28.870 28.738 -0.514 0.000 1.578 72 Q HN 0.729 nan 8.270 nan 0.000 0.571 73 A N 1.729 124.619 122.820 0.116 0.000 1.865 73 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 73 A C 1.415 179.093 177.584 0.157 0.000 1.191 73 A CA 1.970 54.100 52.037 0.155 0.000 0.623 73 A CB -0.214 18.926 19.000 0.234 0.000 0.826 73 A HN 0.604 nan 8.150 nan 0.000 0.444 74 T N -6.143 108.555 114.554 0.240 0.000 2.883 74 T HA 0.580 4.929 4.350 -0.000 0.000 0.284 74 T C 0.918 175.768 174.700 0.250 0.000 1.041 74 T CA 0.509 62.723 62.100 0.189 0.000 1.007 74 T CB 1.160 70.115 68.868 0.145 0.000 1.220 74 T HN 0.573 nan 8.240 nan 0.000 0.552 75 Q N -0.303 119.604 119.800 0.178 0.000 2.291 75 Q HA 0.054 4.393 4.340 -0.000 0.000 0.205 75 Q C 1.969 178.066 176.000 0.162 0.000 0.970 75 Q CA 2.104 58.013 55.803 0.175 0.000 0.876 75 Q CB -1.276 27.524 28.738 0.103 0.000 0.935 75 Q HN 1.047 nan 8.270 nan 0.000 0.455 76 T N -5.110 109.544 114.554 0.166 0.000 3.043 76 T HA 0.495 4.845 4.350 -0.000 0.000 0.272 76 T C -0.255 174.592 174.700 0.245 0.000 0.990 76 T CA -0.306 61.895 62.100 0.169 0.000 0.897 76 T CB -0.019 68.949 68.868 0.165 0.000 1.111 76 T HN 0.348 nan 8.240 nan 0.000 0.529 77 F N 2.596 122.589 119.950 0.071 0.000 2.553 77 F HA 0.518 5.045 4.527 -0.000 0.000 0.335 77 F C -0.522 175.382 175.800 0.175 0.000 1.148 77 F CA -0.876 57.118 58.000 -0.009 0.000 0.963 77 F CB 1.109 40.026 39.000 -0.139 0.000 1.217 77 F HN 0.148 nan 8.300 nan 0.000 0.441 78 H N 4.139 123.054 119.070 -0.258 0.000 2.573 78 H HA 0.571 5.127 4.556 -0.000 0.000 0.351 78 H C -0.937 174.189 175.328 -0.337 0.000 1.163 78 H CA -1.028 54.915 56.048 -0.175 0.000 1.205 78 H CB 2.151 31.918 29.762 0.008 0.000 1.605 78 H HN 0.614 nan 8.280 nan 0.000 0.525 79 Q N 1.618 121.422 119.800 0.007 0.000 2.511 79 Q HA 0.447 4.787 4.340 -0.000 0.000 0.289 79 Q C -1.779 174.435 176.000 0.357 0.000 1.021 79 Q CA -1.190 54.684 55.803 0.118 0.000 0.785 79 Q CB 2.744 31.619 28.738 0.229 0.000 1.472 79 Q HN 0.789 nan 8.270 nan 0.000 0.411 80 W N 0.054 121.477 121.300 0.205 0.000 3.005 80 W HA 0.722 5.382 4.660 -0.000 0.000 0.343 80 W C -1.813 174.888 176.519 0.304 0.000 1.243 80 W CA -0.997 56.486 57.345 0.229 0.000 1.186 80 W CB 0.982 30.609 29.460 0.278 0.000 1.453 80 W HN 1.015 nan 8.180 nan 0.000 0.575 81 R N 0.926 121.650 120.500 0.374 0.000 2.867 81 R HA 0.760 5.100 4.340 -0.000 0.000 0.268 81 R C -1.193 175.331 176.300 0.373 0.000 1.014 81 R CA -0.645 55.603 56.100 0.246 0.000 0.946 81 R CB 2.343 32.711 30.300 0.114 0.000 1.208 81 R HN 0.608 nan 8.270 nan 0.000 0.477 82 D N 0.874 121.465 120.400 0.317 0.000 2.689 82 D HA 0.358 4.998 4.640 -0.000 0.000 0.255 82 D C 0.810 177.193 176.300 0.139 0.000 1.113 82 D CA -0.473 53.683 54.000 0.260 0.000 1.115 82 D CB 0.583 41.580 40.800 0.329 0.000 1.334 82 D HN 0.506 nan 8.370 nan 0.000 0.621 83 A N -0.868 122.020 122.820 0.112 0.000 2.024 83 A HA -0.107 4.212 4.320 -0.000 0.000 0.220 83 A C 2.256 179.861 177.584 0.037 0.000 1.164 83 A CA 1.583 53.659 52.037 0.065 0.000 0.643 83 A CB -0.502 18.534 19.000 0.059 0.000 0.806 83 A HN 0.284 nan 8.150 nan 0.000 0.451 84 R N -1.096 119.428 120.500 0.041 0.000 2.043 84 R HA 0.208 4.548 4.340 -0.000 0.000 0.221 84 R C 0.998 177.254 176.300 -0.074 0.000 1.196 84 R CA 1.307 57.403 56.100 -0.006 0.000 0.949 84 R CB -0.671 29.635 30.300 0.010 0.000 0.838 84 R HN 0.830 nan 8.270 nan 0.000 0.446 85 Q N -0.642 119.065 119.800 -0.155 0.000 2.297 85 Q HA 0.557 4.897 4.340 -0.000 0.000 0.269 85 Q C -1.286 174.492 176.000 -0.371 0.000 1.051 85 Q CA -0.656 54.937 55.803 -0.351 0.000 0.869 85 Q CB 2.538 30.870 28.738 -0.677 0.000 1.346 85 Q HN 0.157 nan 8.270 nan 0.000 0.457 86 V N 2.062 121.761 119.914 -0.358 0.000 2.370 86 V HA 0.286 4.406 4.120 -0.000 0.000 0.279 86 V C -1.052 174.819 176.094 -0.371 0.000 1.029 86 V CA -0.533 61.607 62.300 -0.268 0.000 0.870 86 V CB 0.098 31.810 31.823 -0.184 0.000 0.984 86 V HN 0.572 nan 8.190 nan 0.000 0.451 87 Y N 2.376 122.444 120.300 -0.387 0.000 2.334 87 Y HA 0.718 5.268 4.550 -0.000 0.000 0.328 87 Y C 0.848 176.491 175.900 -0.428 0.000 1.130 87 Y CA -0.440 57.347 58.100 -0.522 0.000 1.163 87 Y CB 1.756 39.555 38.460 -1.102 0.000 1.207 87 Y HN 0.699 nan 8.280 nan 0.000 0.471 88 G N 2.682 111.439 108.800 -0.072 0.000 2.524 88 G HA2 0.693 4.653 3.960 -0.000 0.000 0.310 88 G HA3 0.693 4.653 3.960 -0.000 0.000 0.310 88 G C -1.760 172.735 174.900 -0.675 0.000 1.279 88 G CA -0.894 43.930 45.100 -0.460 0.000 0.974 88 G HN 0.552 nan 8.290 nan 0.000 0.484 89 L N 1.754 122.348 121.223 -1.049 0.000 2.343 89 L HA 0.360 4.700 4.340 -0.000 0.000 0.278 89 L C -0.573 175.500 176.870 -1.329 0.000 0.996 89 L CA -1.002 53.188 54.840 -1.083 0.000 0.831 89 L CB 2.050 43.418 42.059 -1.152 0.000 1.232 89 L HN 0.425 nan 8.230 nan 0.000 0.413 90 N N 3.245 121.416 118.700 -0.882 0.000 2.589 90 N HA 0.353 5.093 4.740 -0.000 0.000 0.232 90 N C -0.770 174.530 175.510 -0.351 0.000 1.015 90 N CA -0.285 52.520 53.050 -0.408 0.000 0.931 90 N CB 0.332 38.746 38.487 -0.122 0.000 1.150 90 N HN 0.170 nan 8.380 nan 0.000 0.512 91 F N 0.312 120.205 119.950 -0.096 0.000 2.444 91 F HA 0.280 4.807 4.527 -0.000 0.000 0.331 91 F C 2.016 177.948 175.800 0.219 0.000 1.167 91 F CA -0.149 57.862 58.000 0.019 0.000 1.262 91 F CB 0.794 39.736 39.000 -0.097 0.000 1.196 91 F HN 0.513 nan 8.300 nan 0.000 0.583 92 G N -0.061 109.023 108.800 0.474 0.000 2.534 92 G HA2 0.194 4.154 3.960 -0.000 0.000 0.217 92 G HA3 0.194 4.154 3.960 -0.000 0.000 0.217 92 G C -0.061 174.904 174.900 0.109 0.000 1.128 92 G CA 0.828 46.048 45.100 0.201 0.000 0.784 92 G HN 0.680 nan 8.290 nan 0.000 0.542 93 S N -2.443 113.341 115.700 0.140 0.000 2.615 93 S HA 0.375 4.845 4.470 -0.000 0.000 0.268 93 S C 0.284 174.905 174.600 0.035 0.000 1.146 93 S CA -0.692 57.549 58.200 0.067 0.000 0.818 93 S CB 1.350 64.566 63.200 0.026 0.000 1.111 93 S HN -0.011 nan 8.310 nan 0.000 0.465 94 K N 0.565 120.971 120.400 0.010 0.000 2.147 94 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 94 K C 1.922 178.486 176.600 -0.061 0.000 1.049 94 K CA 1.639 57.914 56.287 -0.020 0.000 0.936 94 K CB -0.192 32.312 32.500 0.007 0.000 0.722 94 K HN 0.756 nan 8.250 nan 0.000 0.446 95 E N 1.455 121.630 120.200 -0.042 0.000 2.046 95 E HA -0.186 4.164 4.350 -0.000 0.000 0.190 95 E C 1.434 177.984 176.600 -0.083 0.000 0.982 95 E CA 1.310 57.681 56.400 -0.048 0.000 0.800 95 E CB 0.121 29.807 29.700 -0.023 0.000 0.756 95 E HN 0.179 nan 8.360 nan 0.000 0.449 96 D N 0.339 120.693 120.400 -0.076 0.000 2.123 96 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 96 D C 1.873 177.900 176.300 -0.454 0.000 0.992 96 D CA 1.487 55.436 54.000 -0.085 0.000 0.833 96 D CB -0.117 40.751 40.800 0.112 0.000 0.954 96 D HN 0.351 nan 8.370 nan 0.000 0.455 97 A N 1.504 123.840 122.820 -0.806 0.000 1.873 97 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 97 A C 1.987 179.295 177.584 -0.459 0.000 1.186 97 A CA 1.335 52.506 52.037 -1.443 0.000 0.616 97 A CB -0.377 18.046 19.000 -0.962 0.000 0.823 97 A HN 0.123 nan 8.150 nan 0.000 0.442 98 N N 0.056 118.645 118.700 -0.186 0.000 2.188 98 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 98 N C 1.621 177.111 175.510 -0.034 0.000 1.018 98 N CA 1.382 54.413 53.050 -0.031 0.000 0.858 98 N CB -0.578 37.895 38.487 -0.023 0.000 0.989 98 N HN 0.236 nan 8.380 nan 0.000 0.426 99 V N 0.692 120.569 119.914 -0.061 0.000 2.343 99 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 99 V C 1.922 178.012 176.094 -0.007 0.000 1.051 99 V CA 1.221 63.501 62.300 -0.033 0.000 1.036 99 V CB -0.544 31.267 31.823 -0.020 0.000 0.654 99 V HN 0.162 nan 8.190 nan 0.000 0.451 100 F N 1.021 120.893 119.950 -0.131 0.000 2.163 100 F HA -0.040 4.487 4.527 -0.000 0.000 0.297 100 F C 2.279 178.044 175.800 -0.058 0.000 1.094 100 F CA 1.304 59.277 58.000 -0.044 0.000 1.290 100 F CB -0.402 38.659 39.000 0.102 0.000 1.017 100 F HN 0.079 nan 8.300 nan 0.000 0.483 101 A N -0.523 122.398 122.820 0.168 0.000 1.902 101 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 101 A C 2.316 179.818 177.584 -0.137 0.000 1.181 101 A CA 2.050 54.137 52.037 0.082 0.000 0.623 101 A CB -1.210 17.952 19.000 0.270 0.000 0.818 101 A HN 0.418 nan 8.150 nan 0.000 0.443 102 S N 0.146 115.787 115.700 -0.098 0.000 2.368 102 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 102 S C 2.254 176.750 174.600 -0.173 0.000 1.030 102 S CA 1.205 59.336 58.200 -0.117 0.000 0.999 102 S CB -0.475 62.675 63.200 -0.083 0.000 0.844 102 S HN 0.807 nan 8.310 nan 0.000 0.459 103 A N 1.295 123.970 122.820 -0.241 0.000 1.930 103 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 103 A C 2.091 179.417 177.584 -0.431 0.000 1.175 103 A CA 1.654 53.525 52.037 -0.277 0.000 0.627 103 A CB -0.571 18.235 19.000 -0.324 0.000 0.815 103 A HN 0.429 nan 8.150 nan 0.000 0.443 104 M N -0.849 118.377 119.600 -0.623 0.000 2.117 104 M HA -0.073 4.406 4.480 -0.000 0.000 0.262 104 M C 1.806 177.772 176.300 -0.556 0.000 1.065 104 M CA 1.705 56.559 55.300 -0.743 0.000 1.114 104 M CB -0.510 31.430 32.600 -1.100 0.000 1.361 104 M HN 0.290 nan 8.290 nan 0.000 0.408 105 M N -1.369 117.998 119.600 -0.389 0.000 2.200 105 M HA -0.120 4.359 4.480 -0.000 0.000 0.265 105 M C 2.306 178.464 176.300 -0.237 0.000 1.066 105 M CA 1.665 56.808 55.300 -0.262 0.000 1.127 105 M CB -1.949 30.559 32.600 -0.155 0.000 1.379 105 M HN 0.459 nan 8.290 nan 0.000 0.420 106 H N 1.042 119.923 119.070 -0.315 0.000 2.321 106 H HA 0.014 4.570 4.556 -0.000 0.000 0.300 106 H C 1.906 176.958 175.328 -0.460 0.000 1.087 106 H CA 2.395 58.266 56.048 -0.295 0.000 1.319 106 H CB -0.138 29.491 29.762 -0.222 0.000 1.379 106 H HN 0.259 nan 8.280 nan 0.000 0.501 107 A N 0.935 123.212 122.820 -0.905 0.000 1.873 107 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 107 A C 2.666 179.596 177.584 -1.090 0.000 1.193 107 A CA 1.875 52.940 52.037 -1.619 0.000 0.629 107 A CB -1.130 16.945 19.000 -1.540 0.000 0.826 107 A HN 0.493 nan 8.150 nan 0.000 0.447 108 L N -0.845 119.979 121.223 -0.665 0.000 2.131 108 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 108 L C 2.653 179.340 176.870 -0.305 0.000 1.092 108 L CA 1.669 56.263 54.840 -0.411 0.000 0.759 108 L CB -0.547 41.333 42.059 -0.299 0.000 0.903 108 L HN 0.630 nan 8.230 nan 0.000 0.435 109 E N 0.371 120.392 120.200 -0.298 0.000 2.038 109 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 109 E C 2.199 178.689 176.600 -0.183 0.000 1.000 109 E CA 1.936 58.224 56.400 -0.188 0.000 0.803 109 E CB 0.077 29.710 29.700 -0.112 0.000 0.750 109 E HN 0.275 nan 8.360 nan 0.000 0.448 110 V N 1.218 120.959 119.914 -0.289 0.000 2.358 110 V HA -0.241 3.878 4.120 -0.000 0.000 0.246 110 V C 2.466 178.504 176.094 -0.093 0.000 1.047 110 V CA 1.393 63.592 62.300 -0.170 0.000 1.035 110 V CB -0.392 31.324 31.823 -0.179 0.000 0.658 110 V HN 0.322 nan 8.190 nan 0.000 0.452 111 L N 0.180 121.305 121.223 -0.163 0.000 2.201 111 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 111 L C 1.847 178.679 176.870 -0.065 0.000 1.105 111 L CA 1.111 55.902 54.840 -0.082 0.000 0.775 111 L CB -0.419 41.559 42.059 -0.134 0.000 0.913 111 L HN 0.385 nan 8.230 nan 0.000 0.440 112 N N -0.835 117.813 118.700 -0.087 0.000 2.322 112 N HA 0.015 4.755 4.740 -0.000 0.000 0.194 112 N C 0.674 176.161 175.510 -0.039 0.000 1.126 112 N CA 0.078 53.093 53.050 -0.058 0.000 0.845 112 N CB 0.443 38.890 38.487 -0.067 0.000 0.976 112 N HN 0.144 nan 8.380 nan 0.000 0.475 113 S N 0.000 115.680 115.700 -0.033 0.000 2.498 113 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 113 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 113 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517