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_C DATA FIRST_RESID 1 DATA SEQUENCE EWTGDARDGM FSGVVITQFH TGQIDNKPYF CIEGKQSAGS SISACSMKNS DATA SEQUENCE SVWGASFSTL YNQALYFYTT GQPVRIYYEP GVWTYPPFVK ALTSNALVGL DATA SEQUENCE STcTTSTEcF GPDRKKNSLE 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 0.000 176.708 176.600 0.180 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.022 0.000 0.976 1 E CB 0.000 29.489 29.700 -0.351 0.000 0.812 2 W N 2.450 123.814 121.300 0.107 0.000 3.479 2 W HA 0.492 5.153 4.660 0.002 0.000 0.304 2 W C 0.394 177.085 176.519 0.287 0.000 1.243 2 W CA 0.006 57.452 57.345 0.168 0.000 1.202 2 W CB 1.384 30.883 29.460 0.065 0.000 1.346 2 W HN 0.524 nan 8.180 nan 0.000 0.539 3 T N 2.712 117.213 114.554 -0.088 0.000 2.685 3 T HA -0.141 4.210 4.350 0.001 0.000 0.268 3 T C 1.404 175.570 174.700 -0.890 0.000 1.034 3 T CA 2.467 64.261 62.100 -0.509 0.000 1.149 3 T CB -0.514 68.016 68.868 -0.562 0.000 0.860 3 T HN 0.648 nan 8.240 nan 0.000 0.449 4 G N 1.538 109.166 108.800 -1.955 0.000 3.327 4 G HA2 0.111 4.071 3.960 0.001 0.000 0.240 4 G HA3 0.111 4.071 3.960 0.001 0.000 0.240 4 G C -0.252 174.102 174.900 -0.911 0.000 1.222 4 G CA -0.356 43.701 45.100 -1.738 0.000 0.871 4 G HN 0.307 nan 8.290 nan 0.000 0.525 5 D N 0.900 121.058 120.400 -0.403 0.000 2.423 5 D HA 0.270 4.910 4.640 0.001 0.000 0.238 5 D C 0.779 177.043 176.300 -0.061 0.000 1.142 5 D CA 0.173 54.151 54.000 -0.036 0.000 0.884 5 D CB 1.382 42.228 40.800 0.076 0.000 1.199 5 D HN 0.126 nan 8.370 nan 0.000 0.438 6 A N 4.096 126.917 122.820 0.002 0.000 3.030 6 A HA 0.183 4.503 4.320 0.001 0.000 0.273 6 A C 0.451 178.024 177.584 -0.019 0.000 1.841 6 A CA 0.170 52.200 52.037 -0.011 0.000 1.479 6 A CB -0.414 18.595 19.000 0.016 0.000 1.048 6 A HN 0.402 nan 8.150 nan 0.000 0.612 7 R N 0.181 120.652 120.500 -0.049 0.000 2.817 7 R HA 0.324 4.665 4.340 0.001 0.000 0.268 7 R C -1.478 174.754 176.300 -0.114 0.000 1.027 7 R CA -1.143 54.922 56.100 -0.058 0.000 0.928 7 R CB 1.019 31.294 30.300 -0.040 0.000 1.228 7 R HN 0.376 nan 8.270 nan 0.000 0.469 8 D N 0.446 120.768 120.400 -0.131 0.000 2.417 8 D HA 0.368 5.008 4.640 0.001 0.000 0.250 8 D C 0.111 176.135 176.300 -0.461 0.000 1.166 8 D CA 1.017 54.876 54.000 -0.236 0.000 0.881 8 D CB 1.471 42.186 40.800 -0.142 0.000 1.164 8 D HN 0.662 nan 8.370 nan 0.000 0.467 9 G N 0.494 108.821 108.800 -0.790 0.000 2.488 9 G HA2 0.568 4.529 3.960 0.001 0.000 0.301 9 G HA3 0.568 4.529 3.960 0.001 0.000 0.301 9 G C -1.363 173.227 174.900 -0.516 0.000 1.339 9 G CA -0.790 43.947 45.100 -0.604 0.000 0.803 9 G HN 0.453 nan 8.290 nan 0.000 0.482 10 M N -1.127 118.431 119.600 -0.069 0.000 2.484 10 M HA 0.800 5.280 4.480 0.001 0.000 0.289 10 M C -2.075 174.453 176.300 0.381 0.000 1.206 10 M CA -0.828 54.508 55.300 0.060 0.000 0.892 10 M CB 2.629 35.045 32.600 -0.306 0.000 1.712 10 M HN 0.359 nan 8.290 nan 0.000 0.462 11 F N 1.151 121.101 119.950 0.001 0.000 2.460 11 F HA 0.543 5.071 4.527 0.001 0.000 0.341 11 F C -0.140 175.601 175.800 -0.097 0.000 1.130 11 F CA -0.760 57.222 58.000 -0.030 0.000 0.962 11 F CB 2.423 41.409 39.000 -0.023 0.000 1.171 11 F HN 0.695 nan 8.300 nan 0.000 0.436 12 S N 1.409 117.094 115.700 -0.025 0.000 2.617 12 S HA 0.546 5.017 4.470 0.001 0.000 0.283 12 S C 0.538 175.118 174.600 -0.033 0.000 1.189 12 S CA -0.027 58.139 58.200 -0.057 0.000 1.036 12 S CB 1.527 64.674 63.200 -0.088 0.000 1.014 12 S HN 1.066 nan 8.310 nan 0.000 0.522 13 G N 0.761 109.541 108.800 -0.034 0.000 2.246 13 G HA2 -0.203 3.758 3.960 0.001 0.000 0.273 13 G HA3 -0.203 3.758 3.960 0.001 0.000 0.273 13 G C -0.119 174.779 174.900 -0.004 0.000 1.055 13 G CA -0.021 45.062 45.100 -0.027 0.000 0.851 13 G HN 0.646 nan 8.290 nan 0.000 0.500 14 V N 0.101 120.022 119.914 0.012 0.000 2.465 14 V HA 0.487 4.607 4.120 0.001 0.000 0.279 14 V C 0.844 176.953 176.094 0.026 0.000 1.045 14 V CA -0.732 61.595 62.300 0.045 0.000 0.938 14 V CB 1.858 33.730 31.823 0.082 0.000 0.986 14 V HN 0.235 nan 8.190 nan 0.000 0.467 15 V N 6.463 126.401 119.914 0.041 0.000 2.383 15 V HA 0.360 4.480 4.120 0.001 0.000 0.275 15 V C 0.230 176.385 176.094 0.102 0.000 1.036 15 V CA -0.416 61.916 62.300 0.052 0.000 0.889 15 V CB 1.337 33.180 31.823 0.033 0.000 0.985 15 V HN 0.651 nan 8.190 nan 0.000 0.459 16 I N 5.368 126.035 120.570 0.162 0.000 2.505 16 I HA 0.083 4.253 4.170 0.001 0.000 0.287 16 I C 1.477 177.800 176.117 0.343 0.000 1.104 16 I CA 0.426 61.883 61.300 0.261 0.000 1.387 16 I CB 0.947 39.174 38.000 0.379 0.000 1.404 16 I HN 0.859 nan 8.210 nan 0.000 0.528 17 T N 1.698 116.426 114.554 0.289 0.000 2.978 17 T HA 0.203 4.554 4.350 0.001 0.000 0.248 17 T C 0.675 175.599 174.700 0.373 0.000 1.018 17 T CA -0.144 62.130 62.100 0.290 0.000 1.026 17 T CB 0.504 69.462 68.868 0.149 0.000 1.032 17 T HN 0.406 nan 8.240 nan 0.000 0.485 18 Q N 0.073 120.020 119.800 0.246 0.000 2.394 18 Q HA 0.663 5.004 4.340 0.001 0.000 0.273 18 Q C -2.009 174.026 176.000 0.060 0.000 1.089 18 Q CA -0.727 55.163 55.803 0.145 0.000 0.812 18 Q CB 2.812 31.598 28.738 0.079 0.000 1.353 18 Q HN 0.428 nan 8.270 nan 0.000 0.438 19 F N 1.539 121.397 119.950 -0.154 0.000 2.561 19 F HA 0.366 4.894 4.527 0.001 0.000 0.313 19 F C -0.732 175.084 175.800 0.026 0.000 1.126 19 F CA -0.511 57.397 58.000 -0.153 0.000 0.918 19 F CB 1.494 40.187 39.000 -0.512 0.000 1.199 19 F HN 0.529 nan 8.300 nan 0.000 0.444 20 H N 3.049 122.155 119.070 0.060 0.000 2.806 20 H HA 0.472 5.029 4.556 0.001 0.000 0.367 20 H C -1.783 173.635 175.328 0.151 0.000 1.136 20 H CA -0.342 55.771 56.048 0.108 0.000 1.178 20 H CB 2.491 32.273 29.762 0.033 0.000 1.718 20 H HN 0.639 nan 8.280 nan 0.000 0.540 21 T N 2.572 116.792 114.554 -0.556 0.000 2.900 21 T HA 0.663 5.014 4.350 0.001 0.000 0.295 21 T C -0.519 173.629 174.700 -0.921 0.000 1.044 21 T CA 0.154 61.928 62.100 -0.544 0.000 0.995 21 T CB 1.445 70.271 68.868 -0.071 0.000 1.072 21 T HN 0.914 nan 8.240 nan 0.000 0.473 22 G N 1.708 109.864 108.800 -1.073 0.000 2.650 22 G HA2 0.599 4.559 3.960 0.001 0.000 0.310 22 G HA3 0.599 4.559 3.960 0.001 0.000 0.310 22 G C -1.902 172.566 174.900 -0.721 0.000 1.270 22 G CA -0.510 44.076 45.100 -0.858 0.000 0.810 22 G HN 0.778 nan 8.290 nan 0.000 0.493 23 Q N -0.774 118.900 119.800 -0.210 0.000 2.345 23 Q HA 0.714 5.054 4.340 0.001 0.000 0.275 23 Q C -2.034 174.128 176.000 0.269 0.000 1.063 23 Q CA -0.789 55.044 55.803 0.050 0.000 0.819 23 Q CB 2.750 31.477 28.738 -0.018 0.000 1.356 23 Q HN 0.691 nan 8.270 nan 0.000 0.418 24 I N 2.751 123.447 120.570 0.211 0.000 2.644 24 I HA 0.257 4.427 4.170 0.001 0.000 0.291 24 I C -1.276 174.806 176.117 -0.058 0.000 1.180 24 I CA -0.113 61.222 61.300 0.058 0.000 1.040 24 I CB 1.873 39.862 38.000 -0.018 0.000 1.255 24 I HN 0.923 nan 8.210 nan 0.000 0.422 25 D N 5.052 125.399 120.400 -0.089 0.000 2.708 25 D HA -0.272 4.369 4.640 0.001 0.000 0.236 25 D C 0.425 176.682 176.300 -0.072 0.000 1.146 25 D CA 1.703 55.643 54.000 -0.100 0.000 0.662 25 D CB -0.771 39.945 40.800 -0.139 0.000 1.059 25 D HN 0.869 nan 8.370 nan 0.000 0.428 26 N N -1.543 117.126 118.700 -0.052 0.000 2.782 26 N HA -0.258 4.483 4.740 0.001 0.000 0.251 26 N C -1.229 174.242 175.510 -0.065 0.000 1.101 26 N CA 1.646 54.666 53.050 -0.050 0.000 0.764 26 N CB -0.387 38.072 38.487 -0.047 0.000 1.122 26 N HN 0.504 nan 8.380 nan 0.000 0.561 27 K N 0.455 120.813 120.400 -0.070 0.000 2.463 27 K HA 0.456 4.777 4.320 0.001 0.000 0.255 27 K C -2.540 174.002 176.600 -0.097 0.000 0.942 27 K CA -1.791 54.430 56.287 -0.110 0.000 0.814 27 K CB 1.951 34.377 32.500 -0.123 0.000 1.122 27 K HN -0.012 nan 8.250 nan 0.000 0.425 28 P HA 0.012 nan 4.420 nan 0.000 0.268 28 P C -1.299 175.900 177.300 -0.169 0.000 1.205 28 P CA -0.032 62.956 63.100 -0.187 0.000 0.771 28 P CB 0.273 31.846 31.700 -0.212 0.000 0.858 29 Y N 1.359 121.652 120.300 -0.012 0.000 2.588 29 Y HA 0.768 5.319 4.550 0.001 0.000 0.343 29 Y C -1.392 174.695 175.900 0.311 0.000 1.065 29 Y CA -1.903 56.284 58.100 0.145 0.000 1.038 29 Y CB 1.248 39.667 38.460 -0.069 0.000 1.297 29 Y HN 0.396 nan 8.280 nan 0.000 0.467 30 F N 0.735 120.921 119.950 0.392 0.000 2.588 30 F HA 0.827 5.354 4.527 0.001 0.000 0.314 30 F C -1.411 174.487 175.800 0.165 0.000 1.069 30 F CA -1.546 56.545 58.000 0.153 0.000 0.931 30 F CB 1.531 40.653 39.000 0.203 0.000 1.260 30 F HN 0.911 nan 8.300 nan 0.000 0.465 31 C N 5.119 124.425 119.300 0.009 0.000 2.634 31 C HA 0.887 5.347 4.460 0.001 0.000 0.313 31 C C -0.410 174.443 174.990 -0.227 0.000 1.198 31 C CA -0.824 58.127 59.018 -0.113 0.000 1.605 31 C CB 0.732 28.513 27.740 0.069 0.000 2.196 31 C HN 0.944 nan 8.230 nan 0.000 0.486 32 I N 2.014 122.459 120.570 -0.208 0.000 2.785 32 I HA 0.693 4.864 4.170 0.001 0.000 0.302 32 I C -0.771 175.294 176.117 -0.088 0.000 1.069 32 I CA -0.302 60.887 61.300 -0.186 0.000 1.045 32 I CB 1.844 39.785 38.000 -0.099 0.000 1.236 32 I HN 0.568 nan 8.210 nan 0.000 0.429 33 E N 3.053 123.231 120.200 -0.036 0.000 2.222 33 E HA 0.700 5.050 4.350 0.001 0.000 0.267 33 E C -1.241 175.379 176.600 0.034 0.000 0.884 33 E CA -0.697 55.689 56.400 -0.024 0.000 0.764 33 E CB 2.397 32.084 29.700 -0.021 0.000 1.169 33 E HN 1.012 nan 8.360 nan 0.000 0.413 34 G N 2.741 111.548 108.800 0.011 0.000 2.574 34 G HA2 0.516 4.477 3.960 0.001 0.000 0.299 34 G HA3 0.516 4.477 3.960 0.001 0.000 0.299 34 G C -1.063 173.863 174.900 0.044 0.000 1.298 34 G CA -0.559 44.572 45.100 0.051 0.000 0.952 34 G HN 0.273 nan 8.290 nan 0.000 0.477 35 K N 0.931 121.367 120.400 0.062 0.000 2.270 35 K HA 0.360 4.681 4.320 0.001 0.000 0.255 35 K C -0.197 176.443 176.600 0.066 0.000 0.936 35 K CA -0.513 55.811 56.287 0.061 0.000 0.809 35 K CB 2.838 35.365 32.500 0.046 0.000 1.131 35 K HN 0.625 nan 8.250 nan 0.000 0.427 36 Q N 0.088 119.935 119.800 0.078 0.000 2.222 36 Q HA 0.182 4.522 4.340 0.001 0.000 0.211 36 Q C 1.154 177.166 176.000 0.020 0.000 1.013 36 Q CA -0.287 55.544 55.803 0.047 0.000 0.993 36 Q CB 0.752 29.511 28.738 0.035 0.000 1.151 36 Q HN 0.546 nan 8.270 nan 0.000 0.544 37 S N 0.357 116.057 115.700 0.000 0.000 2.387 37 S HA -0.243 4.228 4.470 0.001 0.000 0.230 37 S C 1.562 176.160 174.600 -0.003 0.000 1.035 37 S CA 1.554 59.751 58.200 -0.005 0.000 1.014 37 S CB -0.267 62.924 63.200 -0.015 0.000 0.836 37 S HN 0.692 nan 8.310 nan 0.000 0.466 38 A N -0.115 122.701 122.820 -0.006 0.000 2.218 38 A HA 0.507 4.828 4.320 0.001 0.000 0.209 38 A C 1.675 179.262 177.584 0.005 0.000 1.168 38 A CA 0.912 52.946 52.037 -0.005 0.000 0.804 38 A CB -0.505 18.487 19.000 -0.014 0.000 0.834 38 A HN 0.944 nan 8.150 nan 0.000 0.482 39 G N -0.524 108.285 108.800 0.015 0.000 2.179 39 G HA2 -0.186 3.775 3.960 0.001 0.000 0.220 39 G HA3 -0.186 3.775 3.960 0.001 0.000 0.220 39 G C 0.438 175.360 174.900 0.036 0.000 0.990 39 G CA 0.457 45.571 45.100 0.023 0.000 0.646 39 G HN 1.555 nan 8.290 nan 0.000 0.517 40 S N 0.089 115.819 115.700 0.050 0.000 2.549 40 S HA 0.693 5.163 4.470 0.001 0.000 0.279 40 S C 0.367 175.047 174.600 0.133 0.000 1.321 40 S CA 0.581 58.835 58.200 0.090 0.000 1.054 40 S CB 1.851 65.110 63.200 0.099 0.000 0.899 40 S HN 0.691 nan 8.310 nan 0.000 0.497 41 S N 1.704 117.463 115.700 0.099 0.000 2.608 41 S HA 0.709 5.180 4.470 0.001 0.000 0.291 41 S C -0.618 173.916 174.600 -0.110 0.000 1.146 41 S CA -0.684 57.527 58.200 0.018 0.000 1.043 41 S CB 0.875 64.060 63.200 -0.024 0.000 1.037 41 S HN 0.790 nan 8.310 nan 0.000 0.520 42 I N 1.789 122.211 120.570 -0.247 0.000 2.534 42 I HA 0.460 4.631 4.170 0.001 0.000 0.288 42 I C -0.876 175.029 176.117 -0.353 0.000 1.077 42 I CA 0.145 61.108 61.300 -0.563 0.000 1.051 42 I CB 1.801 39.183 38.000 -1.031 0.000 1.234 42 I HN 0.507 nan 8.210 nan 0.000 0.425 43 S N 5.575 121.066 115.700 -0.348 0.000 2.549 43 S HA 0.983 5.454 4.470 0.001 0.000 0.297 43 S C -0.746 173.722 174.600 -0.221 0.000 1.115 43 S CA -0.462 57.605 58.200 -0.222 0.000 1.059 43 S CB 1.653 64.758 63.200 -0.160 0.000 1.046 43 S HN 0.898 nan 8.310 nan 0.000 0.506 44 A N 1.353 124.098 122.820 -0.125 0.000 2.517 44 A HA 0.664 4.985 4.320 0.001 0.000 0.297 44 A C -1.042 176.527 177.584 -0.025 0.000 1.050 44 A CA -0.605 51.410 52.037 -0.037 0.000 0.694 44 A CB 0.691 19.667 19.000 -0.040 0.000 1.277 44 A HN 0.818 nan 8.150 nan 0.000 0.400 45 C N 0.826 120.212 119.300 0.142 0.000 2.456 45 C HA 0.883 5.344 4.460 0.001 0.000 0.325 45 C C 0.711 175.776 174.990 0.125 0.000 1.217 45 C CA -0.547 58.483 59.018 0.019 0.000 1.687 45 C CB 1.357 29.086 27.740 -0.020 0.000 2.270 45 C HN 0.922 nan 8.230 nan 0.000 0.499 46 S N 2.710 118.274 115.700 -0.227 0.000 2.482 46 S HA 0.793 5.263 4.470 0.001 0.000 0.303 46 S C -0.956 173.818 174.600 0.290 0.000 1.091 46 S CA -0.434 57.835 58.200 0.114 0.000 1.057 46 S CB 0.783 64.000 63.200 0.028 0.000 1.031 46 S HN 0.799 nan 8.310 nan 0.000 0.485 47 M N 4.602 124.413 119.600 0.351 0.000 2.263 47 M HA 0.426 4.907 4.480 0.001 0.000 0.295 47 M C -0.816 175.481 176.300 -0.005 0.000 1.028 47 M CA -0.630 54.709 55.300 0.065 0.000 0.921 47 M CB 1.554 33.984 32.600 -0.282 0.000 1.601 47 M HN 0.685 nan 8.290 nan 0.000 0.440 48 K N 3.605 123.669 120.400 -0.560 0.000 2.451 48 K HA 0.066 4.387 4.320 0.001 0.000 0.280 48 K C -0.097 176.407 176.600 -0.160 0.000 1.020 48 K CA 0.830 56.809 56.287 -0.513 0.000 1.008 48 K CB 0.064 32.009 32.500 -0.925 0.000 0.917 48 K HN 0.914 nan 8.250 nan 0.000 0.478 49 N N 1.122 119.810 118.700 -0.022 0.000 2.725 49 N HA -0.289 4.451 4.740 0.001 0.000 0.249 49 N C -0.058 175.470 175.510 0.030 0.000 1.103 49 N CA 0.720 53.775 53.050 0.009 0.000 0.707 49 N CB -1.003 37.469 38.487 -0.026 0.000 1.043 49 N HN 0.714 nan 8.380 nan 0.000 0.553 50 S N -1.434 114.322 115.700 0.094 0.000 2.154 50 S HA 0.380 4.850 4.470 0.001 0.000 0.201 50 S C 1.344 176.014 174.600 0.117 0.000 1.305 50 S CA 0.233 58.524 58.200 0.151 0.000 1.238 50 S CB 0.004 63.421 63.200 0.363 0.000 0.810 50 S HN 0.144 nan 8.310 nan 0.000 0.411 51 S N 0.124 115.910 115.700 0.143 0.000 2.074 51 S HA 0.101 4.572 4.470 0.001 0.000 0.169 51 S C 1.619 176.192 174.600 -0.044 0.000 1.394 51 S CA 0.226 58.439 58.200 0.022 0.000 1.971 51 S CB -0.683 62.498 63.200 -0.033 0.000 0.449 51 S HN 0.534 nan 8.310 nan 0.000 0.364 52 V N -0.229 119.572 119.914 -0.189 0.000 2.871 52 V HA 0.027 4.148 4.120 0.001 0.000 0.256 52 V C 0.673 176.518 176.094 -0.415 0.000 1.082 52 V CA 1.115 63.182 62.300 -0.388 0.000 1.105 52 V CB -0.428 31.032 31.823 -0.606 0.000 0.713 52 V HN 0.712 nan 8.190 nan 0.000 0.473 53 W N -0.440 120.887 121.300 0.044 0.000 3.278 53 W HA 0.372 5.032 4.660 0.000 0.000 0.308 53 W C 2.139 178.760 176.519 0.170 0.000 1.253 53 W CA 0.225 57.627 57.345 0.096 0.000 1.759 53 W CB -0.431 29.078 29.460 0.081 0.000 1.093 53 W HN 0.216 nan 8.180 nan 0.000 0.648 54 G N 1.101 110.083 108.800 0.303 0.000 2.450 54 G HA2 -0.249 3.712 3.960 0.001 0.000 0.220 54 G HA3 -0.249 3.712 3.960 0.001 0.000 0.220 54 G C 1.720 176.781 174.900 0.268 0.000 1.130 54 G CA 1.217 46.482 45.100 0.276 0.000 0.760 54 G HN 0.288 nan 8.290 nan 0.000 0.557 55 A N 0.417 123.367 122.820 0.216 0.000 2.019 55 A HA 0.081 4.402 4.320 0.001 0.000 0.219 55 A C 2.484 180.219 177.584 0.251 0.000 1.164 55 A CA 1.984 54.137 52.037 0.194 0.000 0.644 55 A CB -0.263 18.817 19.000 0.133 0.000 0.805 55 A HN 0.280 nan 8.150 nan 0.000 0.449 56 S N -1.488 114.402 115.700 0.316 0.000 2.575 56 S HA 0.112 4.583 4.470 0.001 0.000 0.215 56 S C 1.168 175.985 174.600 0.360 0.000 0.966 56 S CA 0.024 58.412 58.200 0.314 0.000 0.911 56 S CB -0.484 62.914 63.200 0.330 0.000 0.780 56 S HN 0.613 nan 8.310 nan 0.000 0.514 57 F N 2.858 122.973 119.950 0.275 0.000 2.063 57 F HA -0.244 4.283 4.527 0.001 0.000 0.298 57 F C 2.371 178.374 175.800 0.338 0.000 1.109 57 F CA 1.769 59.970 58.000 0.335 0.000 1.212 57 F CB -0.694 38.465 39.000 0.263 0.000 0.973 57 F HN 0.130 nan 8.300 nan 0.000 0.480 58 S N -0.465 115.358 115.700 0.206 0.000 2.356 58 S HA -0.193 4.277 4.470 0.001 0.000 0.223 58 S C 1.946 176.573 174.600 0.045 0.000 1.032 58 S CA 1.858 60.096 58.200 0.063 0.000 1.005 58 S CB -0.652 62.645 63.200 0.162 0.000 0.867 58 S HN 0.547 nan 8.310 nan 0.000 0.449 59 T N 2.852 117.464 114.554 0.097 0.000 2.708 59 T HA 0.005 4.356 4.350 0.001 0.000 0.266 59 T C 1.789 176.530 174.700 0.069 0.000 1.037 59 T CA 1.057 63.202 62.100 0.074 0.000 1.146 59 T CB -0.463 68.466 68.868 0.101 0.000 0.865 59 T HN 0.237 nan 8.240 nan 0.000 0.435 60 L N -0.382 120.931 121.223 0.151 0.000 2.083 60 L HA -0.090 4.251 4.340 0.001 0.000 0.209 60 L C 2.412 179.354 176.870 0.120 0.000 1.083 60 L CA 1.448 56.431 54.840 0.240 0.000 0.752 60 L CB -0.573 41.728 42.059 0.405 0.000 0.899 60 L HN 0.275 nan 8.230 nan 0.000 0.433 61 Y N 1.364 121.494 120.300 -0.284 0.000 2.145 61 Y HA -0.267 4.283 4.550 0.001 0.000 0.286 61 Y C 2.430 178.073 175.900 -0.429 0.000 1.145 61 Y CA 1.843 59.423 58.100 -0.867 0.000 1.148 61 Y CB -0.230 37.647 38.460 -0.973 0.000 0.981 61 Y HN 0.191 nan 8.280 nan 0.000 0.507 62 N N 0.195 118.724 118.700 -0.286 0.000 2.069 62 N HA -0.195 4.545 4.740 0.001 0.000 0.191 62 N C 1.824 177.180 175.510 -0.257 0.000 1.031 62 N CA 1.642 54.533 53.050 -0.265 0.000 0.852 62 N CB -0.616 37.811 38.487 -0.100 0.000 1.018 62 N HN 0.395 nan 8.380 nan 0.000 0.423 63 Q N 0.371 120.057 119.800 -0.191 0.000 2.123 63 Q HA 0.179 4.520 4.340 0.001 0.000 0.199 63 Q C 1.812 177.723 176.000 -0.148 0.000 0.966 63 Q CA 1.447 57.109 55.803 -0.235 0.000 0.845 63 Q CB -0.431 28.236 28.738 -0.119 0.000 0.907 63 Q HN 0.370 nan 8.270 nan 0.000 0.439 64 A N -0.140 122.693 122.820 0.021 0.000 1.898 64 A HA -0.108 4.212 4.320 0.001 0.000 0.216 64 A C 1.956 179.696 177.584 0.260 0.000 1.181 64 A CA 1.324 53.510 52.037 0.248 0.000 0.620 64 A CB -0.724 18.476 19.000 0.332 0.000 0.819 64 A HN 0.437 nan 8.150 nan 0.000 0.442 65 L N -1.663 119.510 121.223 -0.084 0.000 2.141 65 L HA -0.097 4.244 4.340 0.001 0.000 0.209 65 L C 2.237 179.046 176.870 -0.103 0.000 1.094 65 L CA 2.030 56.686 54.840 -0.307 0.000 0.763 65 L CB -0.784 40.798 42.059 -0.796 0.000 0.908 65 L HN 0.537 nan 8.230 nan 0.000 0.437 66 Y N -0.914 119.244 120.300 -0.237 0.000 2.114 66 Y HA -0.307 4.244 4.550 0.001 0.000 0.284 66 Y C 2.101 177.953 175.900 -0.080 0.000 1.143 66 Y CA 2.035 59.996 58.100 -0.231 0.000 1.135 66 Y CB -0.343 37.876 38.460 -0.402 0.000 0.980 66 Y HN 0.183 nan 8.280 nan 0.000 0.499 67 F N -1.228 118.856 119.950 0.224 0.000 2.293 67 F HA -0.143 4.384 4.527 0.001 0.000 0.300 67 F C 2.232 178.088 175.800 0.094 0.000 1.086 67 F CA 0.895 58.989 58.000 0.155 0.000 1.375 67 F CB -1.519 37.616 39.000 0.225 0.000 1.045 67 F HN 0.207 nan 8.300 nan 0.000 0.516 68 Y N 1.130 121.550 120.300 0.199 0.000 2.181 68 Y HA -0.254 4.297 4.550 0.001 0.000 0.288 68 Y C 2.385 178.283 175.900 -0.004 0.000 1.146 68 Y CA 2.184 60.354 58.100 0.117 0.000 1.164 68 Y CB -0.837 37.703 38.460 0.133 0.000 0.982 68 Y HN -0.009 nan 8.280 nan 0.000 0.515 69 T N -0.889 113.584 114.554 -0.136 0.000 2.737 69 T HA -0.184 4.166 4.350 0.001 0.000 0.265 69 T C 1.901 176.440 174.700 -0.268 0.000 1.038 69 T CA 2.302 64.242 62.100 -0.266 0.000 1.144 69 T CB -0.837 67.876 68.868 -0.259 0.000 0.866 69 T HN 0.637 nan 8.240 nan 0.000 0.434 70 T N -0.679 113.727 114.554 -0.246 0.000 2.904 70 T HA 0.240 4.591 4.350 0.001 0.000 0.267 70 T C 1.958 176.601 174.700 -0.095 0.000 1.059 70 T CA 1.125 63.120 62.100 -0.175 0.000 1.137 70 T CB -0.682 68.102 68.868 -0.140 0.000 0.879 70 T HN 0.616 nan 8.240 nan 0.000 0.467 71 G N 1.260 110.020 108.800 -0.067 0.000 2.143 71 G HA2 -0.261 3.699 3.960 0.001 0.000 0.248 71 G HA3 -0.261 3.699 3.960 0.001 0.000 0.248 71 G C -0.156 174.738 174.900 -0.010 0.000 0.991 71 G CA 0.166 45.235 45.100 -0.051 0.000 0.689 71 G HN 0.735 nan 8.290 nan 0.000 0.522 72 Q N 0.774 120.588 119.800 0.023 0.000 2.361 72 Q HA 0.311 4.652 4.340 0.001 0.000 0.276 72 Q C -1.968 173.992 176.000 -0.066 0.000 1.022 72 Q CA -0.868 54.928 55.803 -0.012 0.000 0.898 72 Q CB 0.767 29.505 28.738 0.000 0.000 1.246 72 Q HN 0.296 nan 8.270 nan 0.000 0.410 73 P HA 0.047 nan 4.420 nan 0.000 0.282 73 P C -0.987 176.228 177.300 -0.141 0.000 1.274 73 P CA 0.007 63.063 63.100 -0.073 0.000 0.770 73 P CB 0.678 32.352 31.700 -0.043 0.000 0.867 74 V N 1.344 121.163 119.914 -0.159 0.000 3.141 74 V HA 0.642 4.762 4.120 0.001 0.000 0.312 74 V C -0.174 175.860 176.094 -0.099 0.000 1.157 74 V CA -1.567 60.590 62.300 -0.238 0.000 1.041 74 V CB 2.289 33.797 31.823 -0.525 0.000 1.071 74 V HN 0.404 nan 8.190 nan 0.000 0.441 75 R N 1.220 121.676 120.500 -0.074 0.000 2.221 75 R HA 0.652 4.993 4.340 0.001 0.000 0.327 75 R C -1.391 174.895 176.300 -0.023 0.000 1.033 75 R CA -0.597 55.451 56.100 -0.086 0.000 0.887 75 R CB 0.992 31.181 30.300 -0.184 0.000 1.057 75 R HN 0.756 nan 8.270 nan 0.000 0.455 76 I N 5.498 126.066 120.570 -0.004 0.000 2.304 76 I HA 0.187 4.357 4.170 0.001 0.000 0.291 76 I C -0.800 175.351 176.117 0.056 0.000 1.018 76 I CA -0.161 61.189 61.300 0.083 0.000 1.260 76 I CB 0.826 38.868 38.000 0.070 0.000 1.390 76 I HN 0.526 nan 8.210 nan 0.000 0.475 77 Y N 7.231 127.571 120.300 0.067 0.000 2.313 77 Y HA 0.509 5.059 4.550 0.001 0.000 0.332 77 Y C -0.219 175.663 175.900 -0.030 0.000 1.071 77 Y CA -0.392 57.691 58.100 -0.027 0.000 1.169 77 Y CB 0.859 39.231 38.460 -0.147 0.000 1.192 77 Y HN 0.532 nan 8.280 nan 0.000 0.487 78 Y N -0.774 119.479 120.300 -0.078 0.000 2.588 78 Y HA 0.665 5.215 4.550 0.001 0.000 0.343 78 Y C -1.425 174.349 175.900 -0.210 0.000 1.065 78 Y CA -1.582 56.410 58.100 -0.180 0.000 1.038 78 Y CB 1.700 40.068 38.460 -0.154 0.000 1.297 78 Y HN 0.544 nan 8.280 nan 0.000 0.467 79 E N 4.488 124.567 120.200 -0.202 0.000 2.220 79 E HA 0.443 4.793 4.350 0.001 0.000 0.256 79 E C -2.861 173.715 176.600 -0.039 0.000 0.881 79 E CA -2.794 53.493 56.400 -0.188 0.000 0.766 79 E CB 1.923 31.528 29.700 -0.158 0.000 1.187 79 E HN 0.471 nan 8.360 nan 0.000 0.419 80 P HA 0.142 nan 4.420 nan 0.000 0.274 80 P C 0.533 177.822 177.300 -0.019 0.000 1.237 80 P CA 0.581 63.721 63.100 0.067 0.000 0.793 80 P CB 0.939 32.712 31.700 0.122 0.000 0.977 81 G N 0.301 109.087 108.800 -0.024 0.000 2.148 81 G HA2 -0.256 3.705 3.960 0.001 0.000 0.254 81 G HA3 -0.256 3.705 3.960 0.001 0.000 0.254 81 G C 0.702 175.538 174.900 -0.106 0.000 0.981 81 G CA 0.210 45.288 45.100 -0.035 0.000 0.670 81 G HN 0.373 nan 8.290 nan 0.000 0.528 82 V N -1.044 118.710 119.914 -0.266 0.000 2.331 82 V HA 0.134 4.254 4.120 0.001 0.000 0.242 82 V C 1.566 177.389 176.094 -0.452 0.000 1.034 82 V CA 1.639 63.647 62.300 -0.488 0.000 1.027 82 V CB -0.377 30.945 31.823 -0.835 0.000 0.667 82 V HN 0.459 nan 8.190 nan 0.000 0.457 83 W N 0.723 122.038 121.300 0.025 0.000 2.287 83 W HA 0.427 5.088 4.660 0.001 0.000 0.313 83 W C 1.118 177.647 176.519 0.017 0.000 1.267 83 W CA 0.120 57.441 57.345 -0.041 0.000 1.201 83 W CB 0.327 29.753 29.460 -0.057 0.000 1.196 83 W HN 0.097 nan 8.180 nan 0.000 0.536 84 T N -1.734 112.955 114.554 0.224 0.000 2.975 84 T HA 0.017 4.367 4.350 0.001 0.000 0.261 84 T C -0.134 174.675 174.700 0.182 0.000 0.984 84 T CA -0.223 61.970 62.100 0.155 0.000 0.911 84 T CB -0.480 68.446 68.868 0.097 0.000 1.127 84 T HN 0.234 nan 8.240 nan 0.000 0.514 85 Y N 4.468 124.805 120.300 0.061 0.000 2.650 85 Y HA 0.315 4.866 4.550 0.001 0.000 0.342 85 Y C -1.825 174.147 175.900 0.119 0.000 1.110 85 Y CA -2.737 55.398 58.100 0.058 0.000 1.438 85 Y CB 0.937 39.398 38.460 0.002 0.000 1.181 85 Y HN -0.016 nan 8.280 nan 0.000 0.526 86 P HA -0.151 nan 4.420 nan 0.000 0.215 86 P C -1.355 175.781 177.300 -0.272 0.000 1.157 86 P CA 1.963 64.930 63.100 -0.222 0.000 0.874 86 P CB -0.584 31.000 31.700 -0.194 0.000 0.790 87 P HA -0.162 nan 4.420 nan 0.000 0.216 87 P C 1.520 178.760 177.300 -0.101 0.000 1.150 87 P CA 1.039 63.966 63.100 -0.288 0.000 0.837 87 P CB -0.503 31.003 31.700 -0.323 0.000 0.786 88 F N 0.208 120.059 119.950 -0.164 0.000 2.075 88 F HA -0.199 4.328 4.527 0.001 0.000 0.297 88 F C 2.038 177.809 175.800 -0.048 0.000 1.113 88 F CA 1.357 59.343 58.000 -0.022 0.000 1.218 88 F CB -0.712 38.342 39.000 0.090 0.000 0.984 88 F HN -0.323 nan 8.300 nan 0.000 0.472 89 V N 0.691 120.747 119.914 0.237 0.000 2.332 89 V HA -0.344 3.777 4.120 0.001 0.000 0.248 89 V C 2.430 178.520 176.094 -0.006 0.000 1.055 89 V CA 2.355 64.743 62.300 0.147 0.000 1.038 89 V CB -0.786 31.123 31.823 0.143 0.000 0.651 89 V HN 0.308 nan 8.190 nan 0.000 0.450 90 K N -0.055 120.319 120.400 -0.044 0.000 2.057 90 K HA -0.138 4.182 4.320 0.001 0.000 0.206 90 K C 2.181 178.721 176.600 -0.101 0.000 1.050 90 K CA 1.512 57.758 56.287 -0.068 0.000 0.935 90 K CB -0.280 32.176 32.500 -0.073 0.000 0.715 90 K HN 0.447 nan 8.250 nan 0.000 0.439 91 A N 0.290 123.024 122.820 -0.143 0.000 1.930 91 A HA 0.036 4.357 4.320 0.001 0.000 0.215 91 A C 1.600 179.043 177.584 -0.236 0.000 1.176 91 A CA 0.972 52.901 52.037 -0.181 0.000 0.632 91 A CB -0.042 18.840 19.000 -0.197 0.000 0.819 91 A HN 0.233 nan 8.150 nan 0.000 0.445 92 L N -3.569 117.467 121.223 -0.310 0.000 3.192 92 L HA 0.427 4.767 4.340 0.001 0.000 0.200 92 L C 0.646 177.410 176.870 -0.177 0.000 1.356 92 L CA 0.465 55.109 54.840 -0.326 0.000 2.253 92 L CB 0.438 42.123 42.059 -0.624 0.000 2.210 92 L HN 0.213 nan 8.230 nan 0.000 0.943 93 T N -2.061 112.431 114.554 -0.104 0.000 2.786 93 T HA 0.183 4.534 4.350 0.001 0.000 0.316 93 T C -0.004 174.893 174.700 0.328 0.000 1.503 93 T CA 0.118 62.258 62.100 0.067 0.000 1.019 93 T CB 1.368 70.248 68.868 0.021 0.000 1.415 93 T HN 0.360 nan 8.240 nan 0.000 0.496 94 S N 1.687 117.544 115.700 0.262 0.000 2.524 94 S HA 0.191 4.662 4.470 0.001 0.000 0.216 94 S C 0.499 175.180 174.600 0.135 0.000 0.987 94 S CA -0.180 58.192 58.200 0.287 0.000 0.909 94 S CB -0.306 62.971 63.200 0.129 0.000 0.781 94 S HN 0.623 nan 8.310 nan 0.000 0.521 95 N N 3.178 121.974 118.700 0.160 0.000 2.468 95 N HA 0.450 5.190 4.740 0.001 0.000 0.265 95 N C -0.386 175.220 175.510 0.160 0.000 1.199 95 N CA 0.383 53.487 53.050 0.090 0.000 0.928 95 N CB 1.054 39.554 38.487 0.021 0.000 1.059 95 N HN 0.511 nan 8.380 nan 0.000 0.467 96 A N 2.091 124.863 122.820 -0.080 0.000 2.309 96 A HA 0.394 4.715 4.320 0.001 0.000 0.298 96 A C -0.071 177.494 177.584 -0.031 0.000 1.165 96 A CA -0.651 51.390 52.037 0.007 0.000 0.821 96 A CB 0.378 19.181 19.000 -0.329 0.000 1.102 96 A HN 0.617 nan 8.150 nan 0.000 0.500 97 L N 3.693 124.946 121.223 0.049 0.000 2.360 97 L HA 0.411 4.751 4.340 0.001 0.000 0.276 97 L C 0.846 177.637 176.870 -0.131 0.000 1.121 97 L CA 0.727 55.562 54.840 -0.009 0.000 0.845 97 L CB 1.386 43.464 42.059 0.031 0.000 1.143 97 L HN 0.792 nan 8.230 nan 0.000 0.452 98 V N 1.859 121.616 119.914 -0.260 0.000 3.398 98 V HA 0.806 4.926 4.120 0.001 0.000 0.298 98 V C 0.365 176.300 176.094 -0.265 0.000 1.496 98 V CA 0.507 62.473 62.300 -0.557 0.000 1.044 98 V CB -0.029 30.901 31.823 -1.489 0.000 0.880 98 V HN 0.933 nan 8.190 nan 0.000 0.443 99 G N 0.103 108.875 108.800 -0.046 0.000 2.411 99 G HA2 0.600 4.561 3.960 0.001 0.000 0.295 99 G HA3 0.600 4.561 3.960 0.001 0.000 0.295 99 G C -2.072 173.013 174.900 0.308 0.000 1.542 99 G CA -0.680 44.409 45.100 -0.017 0.000 0.814 99 G HN 0.285 nan 8.290 nan 0.000 0.557 100 L N 0.216 121.625 121.223 0.310 0.000 2.434 100 L HA 0.805 5.146 4.340 0.001 0.000 0.260 100 L C -0.253 176.876 176.870 0.431 0.000 0.983 100 L CA -0.825 54.272 54.840 0.428 0.000 0.820 100 L CB 2.652 44.991 42.059 0.468 0.000 1.361 100 L HN 0.589 nan 8.230 nan 0.000 0.410 101 S N -0.442 115.479 115.700 0.369 0.000 2.546 101 S HA 0.550 5.020 4.470 0.001 0.000 0.274 101 S C -0.490 174.166 174.600 0.092 0.000 1.121 101 S CA -0.747 57.641 58.200 0.313 0.000 0.887 101 S CB 2.202 65.614 63.200 0.353 0.000 1.094 101 S HN 0.713 nan 8.310 nan 0.000 0.474 102 T N -0.617 114.019 114.554 0.138 0.000 2.860 102 T HA 0.529 4.879 4.350 0.001 0.000 0.299 102 T C 0.000 174.725 174.700 0.041 0.000 1.045 102 T CA -0.388 61.709 62.100 -0.005 0.000 1.071 102 T CB -0.078 68.846 68.868 0.094 0.000 0.985 102 T HN 0.587 nan 8.240 nan 0.000 0.537 103 c N 2.127 120.718 118.600 -0.015 0.000 2.563 103 c HA 0.624 5.194 4.570 0.001 0.000 0.314 103 c C 2.015 176.112 174.090 0.012 0.000 1.199 103 c CA -0.175 56.159 56.329 0.010 0.000 1.564 103 c CB 1.495 43.991 42.510 -0.024 0.000 2.173 103 c HN 1.146 nan 8.230 nan 0.000 0.485 104 T N -1.485 113.085 114.554 0.027 0.000 3.010 104 T HA 0.111 4.462 4.350 0.001 0.000 0.252 104 T C 0.736 175.441 174.700 0.008 0.000 1.047 104 T CA 1.226 63.337 62.100 0.019 0.000 1.140 104 T CB -0.158 68.728 68.868 0.029 0.000 0.885 104 T HN 0.832 nan 8.240 nan 0.000 0.464 105 T N -0.606 113.951 114.554 0.005 0.000 2.773 105 T HA 0.514 4.865 4.350 0.001 0.000 0.278 105 T C 1.314 176.006 174.700 -0.014 0.000 1.011 105 T CA -0.000 62.097 62.100 -0.005 0.000 1.014 105 T CB 1.485 70.350 68.868 -0.004 0.000 1.293 105 T HN 0.121 nan 8.240 nan 0.000 0.554 106 S N -1.140 114.548 115.700 -0.019 0.000 2.507 106 S HA 0.013 4.483 4.470 0.001 0.000 0.235 106 S C 1.502 176.079 174.600 -0.038 0.000 0.988 106 S CA 1.308 59.491 58.200 -0.028 0.000 0.944 106 S CB -0.684 62.499 63.200 -0.028 0.000 0.762 106 S HN 0.846 nan 8.310 nan 0.000 0.526 107 T N 0.132 114.666 114.554 -0.034 0.000 3.010 107 T HA 0.213 4.563 4.350 0.001 0.000 0.253 107 T C -0.429 174.253 174.700 -0.030 0.000 0.939 107 T CA -0.190 61.884 62.100 -0.043 0.000 0.910 107 T CB 0.195 69.036 68.868 -0.045 0.000 1.226 107 T HN 0.210 nan 8.240 nan 0.000 0.508 108 E N 1.474 121.667 120.200 -0.011 0.000 2.146 108 E HA 0.463 4.813 4.350 0.001 0.000 0.282 108 E C -0.929 175.689 176.600 0.029 0.000 0.989 108 E CA -0.151 56.255 56.400 0.011 0.000 0.799 108 E CB 1.096 30.809 29.700 0.021 0.000 1.088 108 E HN 0.357 nan 8.360 nan 0.000 0.397 109 c N 2.594 121.222 118.600 0.047 0.000 2.898 109 c HA 0.409 4.979 4.570 0.001 0.000 0.304 109 c C -0.070 174.125 174.090 0.174 0.000 1.237 109 c CA -1.084 55.299 56.329 0.089 0.000 1.529 109 c CB 0.899 43.431 42.510 0.036 0.000 2.021 109 c HN 0.747 nan 8.230 nan 0.000 0.474 110 F N 2.298 122.287 119.950 0.065 0.000 2.518 110 F HA 0.521 5.048 4.527 0.000 0.000 0.359 110 F C 0.901 176.786 175.800 0.140 0.000 1.118 110 F CA 2.139 60.195 58.000 0.093 0.000 1.287 110 F CB -0.050 39.005 39.000 0.093 0.000 1.132 110 F HN 1.187 nan 8.300 nan 0.000 0.587 111 G N 5.128 113.561 108.800 -0.612 0.000 2.587 111 G HA2 -0.076 3.884 3.960 0.001 0.000 0.212 111 G HA3 -0.076 3.884 3.960 0.001 0.000 0.212 111 G C -2.881 171.955 174.900 -0.107 0.000 1.327 111 G CA -0.661 44.161 45.100 -0.463 0.000 0.898 111 G HN 0.727 nan 8.290 nan 0.000 0.551 112 P HA 0.450 nan 4.420 nan 0.000 0.276 112 P C -0.987 176.355 177.300 0.070 0.000 1.252 112 P CA -0.337 62.760 63.100 -0.004 0.000 0.802 112 P CB 0.646 32.236 31.700 -0.183 0.000 1.035 113 D N 0.859 121.263 120.400 0.006 0.000 2.302 113 D HA 0.195 4.836 4.640 0.001 0.000 0.248 113 D C 0.304 176.584 176.300 -0.034 0.000 1.094 113 D CA 0.117 54.112 54.000 -0.008 0.000 0.897 113 D CB 0.853 41.637 40.800 -0.026 0.000 1.200 113 D HN 0.272 nan 8.370 nan 0.000 0.429 114 R N 2.183 122.670 120.500 -0.021 0.000 2.287 114 R HA 0.309 4.649 4.340 0.001 0.000 0.316 114 R C -0.787 175.452 176.300 -0.101 0.000 1.050 114 R CA -0.505 55.554 56.100 -0.067 0.000 0.983 114 R CB 0.252 30.564 30.300 0.020 0.000 1.140 114 R HN 0.281 nan 8.270 nan 0.000 0.528 115 K N 3.137 123.487 120.400 -0.083 0.000 2.535 115 K HA 0.247 4.567 4.320 0.001 0.000 0.251 115 K C -1.021 175.551 176.600 -0.046 0.000 0.942 115 K CA -0.770 55.478 56.287 -0.064 0.000 0.798 115 K CB 1.744 34.214 32.500 -0.050 0.000 1.267 115 K HN 0.310 nan 8.250 nan 0.000 0.434 116 K N 2.227 122.603 120.400 -0.040 0.000 2.401 116 K HA 0.065 4.385 4.320 0.001 0.000 0.278 116 K C -0.119 176.471 176.600 -0.016 0.000 1.018 116 K CA 0.126 56.399 56.287 -0.023 0.000 0.981 116 K CB 0.369 32.858 32.500 -0.018 0.000 0.933 116 K HN 0.533 nan 8.250 nan 0.000 0.477 117 N N 0.269 118.965 118.700 -0.007 0.000 2.371 117 N HA -0.022 4.718 4.740 0.001 0.000 0.243 117 N C -0.223 175.284 175.510 -0.004 0.000 1.287 117 N CA -0.022 53.026 53.050 -0.003 0.000 0.911 117 N CB 0.621 39.110 38.487 0.004 0.000 1.142 117 N HN 0.525 nan 8.380 nan 0.000 0.451 118 S N 0.315 116.013 115.700 -0.003 0.000 2.713 118 S HA 0.503 4.973 4.470 0.001 0.000 0.283 118 S C -0.615 173.985 174.600 -0.001 0.000 1.161 118 S CA -0.947 57.251 58.200 -0.003 0.000 0.999 118 S CB 1.137 64.334 63.200 -0.005 0.000 1.039 118 S HN 0.388 nan 8.310 nan 0.000 0.548 119 L N 1.352 122.574 121.223 -0.001 0.000 2.289 119 L HA 0.507 4.848 4.340 0.001 0.000 0.285 119 L C 0.311 177.181 176.870 0.000 0.000 1.049 119 L CA -0.211 54.629 54.840 0.000 0.000 0.804 119 L CB 1.084 43.144 42.059 0.001 0.000 1.195 119 L HN 0.960 nan 8.230 nan 0.000 0.428 120 E N 0.000 120.201 120.200 0.001 0.000 2.725 120 E HA 0.000 4.351 4.350 0.001 0.000 0.291 120 E CA 0.000 56.401 56.400 0.001 0.000 0.976 120 E CB 0.000 29.701 29.700 0.002 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440