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 3in2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHSWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL LKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.562 177.584 -0.037 0.000 1.274 1 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 1 A CB 0.000 18.947 19.000 -0.089 0.000 0.831 2 E N 0.315 120.488 120.200 -0.044 0.000 2.319 2 E HA 0.500 4.854 4.350 0.007 0.000 0.268 2 E C 0.237 176.800 176.600 -0.062 0.000 1.050 2 E CA -0.048 56.337 56.400 -0.025 0.000 0.878 2 E CB 0.828 30.514 29.700 -0.023 0.000 1.066 2 E HN 1.158 nan 8.360 nan 0.000 0.406 3 c N 2.305 120.906 118.600 0.003 0.000 3.338 3 c HA -0.090 4.484 4.570 0.007 0.000 0.254 3 c C 0.336 174.211 174.090 -0.358 0.000 1.468 3 c CA 1.222 57.555 56.329 0.006 0.000 2.015 3 c CB -3.257 39.252 42.510 -0.001 0.000 1.340 3 c HN 0.735 nan 8.230 nan 0.000 0.538 4 S N -1.661 113.699 115.700 -0.567 0.000 2.565 4 S HA 0.696 5.170 4.470 0.007 0.000 0.274 4 S C -1.359 172.853 174.600 -0.646 0.000 1.144 4 S CA -0.282 57.432 58.200 -0.811 0.000 0.849 4 S CB 1.852 64.778 63.200 -0.457 0.000 1.103 4 S HN 1.102 nan 8.310 nan 0.000 0.455 5 V N 2.107 121.631 119.914 -0.651 0.000 2.668 5 V HA 0.500 4.625 4.120 0.007 0.000 0.304 5 V C -1.661 174.248 176.094 -0.307 0.000 1.071 5 V CA -0.554 61.546 62.300 -0.333 0.000 0.894 5 V CB 1.962 33.690 31.823 -0.157 0.000 1.008 5 V HN 1.026 nan 8.190 nan 0.000 0.425 6 D N 5.723 126.002 120.400 -0.201 0.000 2.470 6 D HA 0.327 4.971 4.640 0.007 0.000 0.226 6 D C 0.133 176.338 176.300 -0.158 0.000 1.196 6 D CA 0.340 54.234 54.000 -0.176 0.000 0.979 6 D CB 0.635 41.364 40.800 -0.119 0.000 1.059 6 D HN 0.473 nan 8.370 nan 0.000 0.515 7 I N 1.700 122.138 120.570 -0.221 0.000 3.156 7 I HA 0.269 4.443 4.170 0.007 0.000 0.306 7 I C 0.031 176.061 176.117 -0.144 0.000 1.048 7 I CA 0.202 61.377 61.300 -0.209 0.000 1.207 7 I CB 0.630 38.424 38.000 -0.343 0.000 1.456 7 I HN 0.269 nan 8.210 nan 0.000 0.616 8 Q N 0.577 120.297 119.800 -0.134 0.000 2.702 8 Q HA 0.632 4.976 4.340 0.007 0.000 0.289 8 Q C -1.392 174.584 176.000 -0.041 0.000 0.923 8 Q CA -0.851 54.915 55.803 -0.061 0.000 0.787 8 Q CB 1.971 30.704 28.738 -0.009 0.000 1.476 8 Q HN 0.820 nan 8.270 nan 0.000 0.402 9 G N 0.717 109.557 108.800 0.068 0.000 2.696 9 G HA2 0.690 4.654 3.960 0.007 0.000 0.295 9 G HA3 0.690 4.654 3.960 0.007 0.000 0.295 9 G C -1.674 173.278 174.900 0.087 0.000 1.398 9 G CA -0.501 44.778 45.100 0.298 0.000 0.920 9 G HN 0.651 nan 8.290 nan 0.000 0.492 10 N N -0.871 117.933 118.700 0.174 0.000 2.647 10 N HA 0.303 5.047 4.740 0.007 0.000 0.266 10 N C 0.205 175.793 175.510 0.129 0.000 1.373 10 N CA -0.732 52.340 53.050 0.036 0.000 0.807 10 N CB 1.379 39.912 38.487 0.078 0.000 1.513 10 N HN 0.181 nan 8.380 nan 0.000 0.505 11 D N -0.566 119.909 120.400 0.124 0.000 2.220 11 D HA -0.185 4.459 4.640 0.007 0.000 0.198 11 D C 0.349 176.690 176.300 0.070 0.000 1.001 11 D CA 1.670 55.737 54.000 0.111 0.000 0.875 11 D CB 0.044 40.904 40.800 0.099 0.000 0.921 11 D HN 0.537 nan 8.370 nan 0.000 0.454 12 Q N -0.182 119.656 119.800 0.063 0.000 2.292 12 Q HA 0.151 4.495 4.340 0.007 0.000 0.247 12 Q C 0.361 176.366 176.000 0.008 0.000 0.911 12 Q CA -0.252 55.568 55.803 0.029 0.000 0.948 12 Q CB -0.688 28.068 28.738 0.030 0.000 1.093 12 Q HN 0.196 nan 8.270 nan 0.000 0.428 13 M N 0.129 119.736 119.600 0.012 0.000 2.140 13 M HA -0.346 4.138 4.480 0.007 0.000 0.196 13 M C -0.856 175.359 176.300 -0.142 0.000 0.275 13 M CA 1.113 56.361 55.300 -0.086 0.000 0.375 13 M CB -0.913 31.575 32.600 -0.185 0.000 1.075 13 M HN 0.336 nan 8.290 nan 0.000 0.944 14 Q N -0.781 119.002 119.800 -0.029 0.000 2.347 14 Q HA 0.571 4.915 4.340 0.007 0.000 0.271 14 Q C -0.814 175.306 176.000 0.200 0.000 1.064 14 Q CA -0.586 55.215 55.803 -0.002 0.000 0.800 14 Q CB 1.988 30.743 28.738 0.029 0.000 1.304 14 Q HN 0.146 nan 8.270 nan 0.000 0.438 15 F N 2.287 122.243 119.950 0.011 0.000 2.399 15 F HA 0.134 4.665 4.527 0.007 0.000 0.342 15 F C 1.356 177.213 175.800 0.096 0.000 1.106 15 F CA -1.003 57.047 58.000 0.085 0.000 1.196 15 F CB 0.853 39.950 39.000 0.162 0.000 1.163 15 F HN 0.622 nan 8.300 nan 0.000 0.547 16 N N -0.141 118.705 118.700 0.243 0.000 2.515 16 N HA -0.073 4.671 4.740 0.007 0.000 0.185 16 N C 0.345 175.950 175.510 0.158 0.000 1.109 16 N CA 0.355 53.496 53.050 0.152 0.000 0.903 16 N CB -0.047 38.492 38.487 0.087 0.000 0.969 16 N HN 0.502 nan 8.380 nan 0.000 0.450 17 T N -0.200 114.493 114.554 0.231 0.000 2.923 17 T HA 0.425 4.779 4.350 0.007 0.000 0.311 17 T C -1.646 173.292 174.700 0.396 0.000 1.183 17 T CA -0.949 61.303 62.100 0.254 0.000 1.020 17 T CB 0.890 69.885 68.868 0.212 0.000 1.165 17 T HN 0.295 nan 8.240 nan 0.000 0.482 18 N N 2.346 121.226 118.700 0.299 0.000 2.598 18 N HA 0.642 5.386 4.740 0.007 0.000 0.309 18 N C -0.535 175.103 175.510 0.213 0.000 1.645 18 N CA -0.376 52.819 53.050 0.241 0.000 0.936 18 N CB 1.277 39.835 38.487 0.119 0.000 1.323 18 N HN 0.885 nan 8.380 nan 0.000 0.497 19 A N 0.318 123.367 122.820 0.381 0.000 2.574 19 A HA 0.525 4.849 4.320 0.007 0.000 0.298 19 A C -2.019 175.809 177.584 0.406 0.000 0.987 19 A CA -0.856 51.393 52.037 0.352 0.000 0.678 19 A CB 0.565 19.682 19.000 0.194 0.000 1.296 19 A HN 0.235 nan 8.150 nan 0.000 0.420 20 I N 1.695 122.489 120.570 0.372 0.000 2.571 20 I HA 0.374 4.549 4.170 0.007 0.000 0.286 20 I C -0.519 175.684 176.117 0.142 0.000 1.134 20 I CA -0.481 60.984 61.300 0.275 0.000 1.052 20 I CB 2.526 40.732 38.000 0.344 0.000 1.237 20 I HN 0.633 nan 8.210 nan 0.000 0.435 21 T N 4.872 119.474 114.554 0.080 0.000 2.767 21 T HA 0.580 4.934 4.350 0.007 0.000 0.284 21 T C 0.009 174.650 174.700 -0.100 0.000 0.973 21 T CA -0.633 61.470 62.100 0.004 0.000 0.996 21 T CB 1.930 70.814 68.868 0.027 0.000 0.927 21 T HN 0.214 nan 8.240 nan 0.000 0.456 22 V N 2.032 121.817 119.914 -0.215 0.000 2.612 22 V HA 0.406 4.530 4.120 0.007 0.000 0.301 22 V C 0.123 176.120 176.094 -0.162 0.000 1.046 22 V CA -1.020 61.054 62.300 -0.377 0.000 0.946 22 V CB 1.764 33.227 31.823 -0.601 0.000 1.003 22 V HN 0.793 nan 8.190 nan 0.000 0.459 23 D N 2.125 122.464 120.400 -0.102 0.000 2.295 23 D HA 0.185 4.829 4.640 0.007 0.000 0.248 23 D C 0.943 177.220 176.300 -0.039 0.000 1.154 23 D CA -0.104 53.873 54.000 -0.038 0.000 0.857 23 D CB 1.316 42.117 40.800 0.002 0.000 1.117 23 D HN 0.502 nan 8.370 nan 0.000 0.468 24 K N 1.227 121.610 120.400 -0.028 0.000 2.442 24 K HA -0.083 4.242 4.320 0.007 0.000 0.200 24 K C 1.064 177.657 176.600 -0.013 0.000 1.045 24 K CA 0.699 56.974 56.287 -0.020 0.000 0.937 24 K CB 0.271 32.764 32.500 -0.011 0.000 0.757 24 K HN 0.173 nan 8.250 nan 0.000 0.474 25 S N -0.309 115.385 115.700 -0.011 0.000 2.523 25 S HA 0.072 4.547 4.470 0.007 0.000 0.217 25 S C 0.129 174.723 174.600 -0.010 0.000 0.996 25 S CA -0.426 57.769 58.200 -0.008 0.000 0.921 25 S CB 0.274 63.471 63.200 -0.005 0.000 0.829 25 S HN 0.287 nan 8.310 nan 0.000 0.495 26 c N 3.386 121.980 118.600 -0.010 0.000 2.517 26 c HA 0.060 4.634 4.570 0.007 0.000 0.403 26 c C 1.308 175.385 174.090 -0.023 0.000 1.467 26 c CA 0.415 56.739 56.329 -0.008 0.000 1.542 26 c CB -0.853 41.663 42.510 0.010 0.000 2.482 26 c HN 0.440 nan 8.230 nan 0.000 0.610 27 K N 2.082 122.466 120.400 -0.027 0.000 2.498 27 K HA 0.232 4.557 4.320 0.007 0.000 0.207 27 K C -0.116 176.457 176.600 -0.046 0.000 1.033 27 K CA 0.246 56.517 56.287 -0.028 0.000 1.138 27 K CB 0.139 32.627 32.500 -0.019 0.000 0.860 27 K HN 0.720 nan 8.250 nan 0.000 0.490 28 Q N 0.211 119.964 119.800 -0.078 0.000 3.244 28 Q HA 0.065 4.410 4.340 0.007 0.000 0.181 28 Q C -1.725 174.160 176.000 -0.192 0.000 0.885 28 Q CA -0.224 55.498 55.803 -0.135 0.000 1.331 28 Q CB 0.254 28.932 28.738 -0.100 0.000 1.552 28 Q HN 0.083 nan 8.270 nan 0.000 0.646 29 F N 1.075 120.654 119.950 -0.619 0.000 2.375 29 F HA 0.724 5.254 4.527 0.004 0.000 0.313 29 F C 0.186 175.623 175.800 -0.604 0.000 1.176 29 F CA 0.418 57.989 58.000 -0.715 0.000 1.142 29 F CB 1.512 39.797 39.000 -1.193 0.000 1.275 29 F HN 0.319 nan 8.300 nan 0.000 0.544 30 T N 2.117 116.071 114.554 -1.001 0.000 2.933 30 T HA 0.544 4.898 4.350 0.007 0.000 0.305 30 T C -1.554 172.662 174.700 -0.806 0.000 1.092 30 T CA -0.576 61.114 62.100 -0.682 0.000 1.008 30 T CB 1.666 70.241 68.868 -0.489 0.000 1.102 30 T HN 0.316 nan 8.240 nan 0.000 0.469 31 V N 3.951 123.518 119.914 -0.578 0.000 2.398 31 V HA 0.392 4.516 4.120 0.007 0.000 0.282 31 V C -0.385 175.430 176.094 -0.465 0.000 1.014 31 V CA -1.146 60.744 62.300 -0.683 0.000 0.838 31 V CB 1.192 32.304 31.823 -1.186 0.000 1.018 31 V HN 0.810 nan 8.190 nan 0.000 0.432 32 N N 4.456 122.931 118.700 -0.374 0.000 2.482 32 N HA 0.260 5.004 4.740 0.007 0.000 0.242 32 N C -0.355 175.032 175.510 -0.204 0.000 1.100 32 N CA -0.391 52.513 53.050 -0.243 0.000 0.946 32 N CB 2.017 40.384 38.487 -0.200 0.000 1.227 32 N HN 0.512 nan 8.380 nan 0.000 0.508 33 L N 1.714 122.841 121.223 -0.159 0.000 2.456 33 L HA 0.094 4.439 4.340 0.007 0.000 0.272 33 L C 0.443 177.292 176.870 -0.035 0.000 1.189 33 L CA 0.610 55.399 54.840 -0.086 0.000 0.846 33 L CB 0.771 42.828 42.059 -0.003 0.000 1.111 33 L HN 0.425 nan 8.230 nan 0.000 0.475 34 S N 3.587 119.283 115.700 -0.008 0.000 2.736 34 S HA 0.299 4.773 4.470 0.007 0.000 0.285 34 S C -1.221 173.432 174.600 0.088 0.000 1.163 34 S CA -0.749 57.470 58.200 0.033 0.000 1.025 34 S CB 0.203 63.404 63.200 0.001 0.000 1.030 34 S HN 0.719 nan 8.310 nan 0.000 0.486 35 H N 6.368 125.462 119.070 0.039 0.000 2.690 35 H HA 0.479 5.039 4.556 0.007 0.000 0.289 35 H C -2.671 172.677 175.328 0.032 0.000 1.089 35 H CA -1.737 54.340 56.048 0.049 0.000 1.299 35 H CB 1.474 31.255 29.762 0.031 0.000 1.405 35 H HN 0.426 nan 8.280 nan 0.000 0.463 36 P HA 0.383 nan 4.420 nan 0.000 0.266 36 P C -0.341 177.125 177.300 0.276 0.000 1.567 36 P CA -0.236 62.994 63.100 0.217 0.000 1.077 36 P CB 1.205 32.972 31.700 0.112 0.000 1.396 37 G N 2.577 111.523 108.800 0.243 0.000 2.441 37 G HA2 0.189 4.153 3.960 0.007 0.000 0.294 37 G HA3 0.189 4.153 3.960 0.007 0.000 0.294 37 G C -0.426 174.489 174.900 0.026 0.000 1.393 37 G CA -0.654 44.556 45.100 0.183 0.000 0.796 37 G HN 0.214 nan 8.290 nan 0.000 0.494 38 N N -0.991 117.724 118.700 0.024 0.000 2.205 38 N HA 0.258 5.002 4.740 0.007 0.000 0.201 38 N C 0.443 175.931 175.510 -0.037 0.000 1.128 38 N CA -0.110 52.930 53.050 -0.016 0.000 0.867 38 N CB 0.704 39.194 38.487 0.005 0.000 0.996 38 N HN 0.255 nan 8.380 nan 0.000 0.503 39 L N 2.288 123.490 121.223 -0.035 0.000 2.350 39 L HA 0.410 4.754 4.340 0.007 0.000 0.275 39 L C -1.875 174.937 176.870 -0.097 0.000 1.099 39 L CA -1.715 53.104 54.840 -0.035 0.000 0.808 39 L CB 1.140 43.204 42.059 0.008 0.000 1.149 39 L HN -0.062 nan 8.230 nan 0.000 0.442 40 P HA -0.032 nan 4.420 nan 0.000 0.274 40 P C -0.189 177.111 177.300 0.000 0.000 1.264 40 P CA -0.375 62.705 63.100 -0.033 0.000 0.795 40 P CB 0.631 32.342 31.700 0.018 0.000 1.064 41 K N 1.082 121.515 120.400 0.055 0.000 2.487 41 K HA -0.037 4.287 4.320 0.007 0.000 0.192 41 K C 1.081 177.896 176.600 0.358 0.000 1.027 41 K CA 0.597 56.988 56.287 0.173 0.000 1.054 41 K CB -0.340 32.250 32.500 0.151 0.000 0.824 41 K HN 0.440 nan 8.250 nan 0.000 0.510 42 N N 0.162 119.022 118.700 0.267 0.000 2.325 42 N HA -0.044 4.700 4.740 0.007 0.000 0.182 42 N C 0.825 176.586 175.510 0.418 0.000 1.088 42 N CA 0.500 53.788 53.050 0.397 0.000 0.879 42 N CB 0.573 39.192 38.487 0.220 0.000 0.983 42 N HN 0.000 nan 8.380 nan 0.000 0.471 43 V N -1.245 118.738 119.914 0.116 0.000 3.382 43 V HA 0.376 4.501 4.120 0.007 0.000 0.296 43 V C 0.311 176.273 176.094 -0.220 0.000 1.529 43 V CA -0.188 62.084 62.300 -0.046 0.000 1.048 43 V CB 0.013 31.849 31.823 0.022 0.000 0.878 43 V HN 0.234 nan 8.190 nan 0.000 0.442 44 M N 1.592 121.044 119.600 -0.247 0.000 5.635 44 M HA 0.576 5.060 4.480 0.007 0.000 0.661 44 M C -0.112 176.158 176.300 -0.051 0.000 2.438 44 M CA -0.078 55.157 55.300 -0.108 0.000 0.262 44 M CB 0.124 32.720 32.600 -0.007 0.000 1.810 44 M HN 0.208 nan 8.290 nan 0.000 0.707 45 G N 0.436 109.201 108.800 -0.059 0.000 2.504 45 G HA2 0.684 4.648 3.960 0.007 0.000 0.288 45 G HA3 0.684 4.648 3.960 0.007 0.000 0.288 45 G C -1.078 174.120 174.900 0.498 0.000 1.182 45 G CA -0.068 45.203 45.100 0.286 0.000 0.894 45 G HN 0.611 nan 8.290 nan 0.000 0.521 46 H N -1.269 118.055 119.070 0.423 0.000 3.016 46 H HA 0.731 5.291 4.556 0.007 0.000 0.362 46 H C -0.361 175.189 175.328 0.370 0.000 1.233 46 H CA -0.899 55.412 56.048 0.439 0.000 1.124 46 H CB 1.958 31.982 29.762 0.437 0.000 1.850 46 H HN 0.784 nan 8.280 nan 0.000 0.549 47 S N -0.310 115.707 115.700 0.529 0.000 2.558 47 S HA 0.268 4.742 4.470 0.007 0.000 0.277 47 S C -1.861 172.984 174.600 0.409 0.000 1.143 47 S CA -1.083 57.352 58.200 0.393 0.000 0.865 47 S CB 1.545 64.934 63.200 0.315 0.000 1.102 47 S HN 0.577 nan 8.310 nan 0.000 0.454 48 W N 2.653 124.035 121.300 0.137 0.000 2.308 48 W HA 0.628 5.291 4.660 0.005 0.000 0.311 48 W C -1.052 175.493 176.519 0.044 0.000 1.088 48 W CA -0.381 57.014 57.345 0.083 0.000 1.309 48 W CB 1.011 30.438 29.460 -0.056 0.000 1.229 48 W HN 0.640 nan 8.180 nan 0.000 0.427 49 V N 8.003 127.726 119.914 -0.318 0.000 2.370 49 V HA 0.245 4.369 4.120 0.007 0.000 0.279 49 V C -0.537 175.087 176.094 -0.784 0.000 1.029 49 V CA -0.933 61.093 62.300 -0.456 0.000 0.870 49 V CB 1.203 32.577 31.823 -0.749 0.000 0.984 49 V HN 0.238 nan 8.190 nan 0.000 0.451 50 L N 6.188 127.161 121.223 -0.418 0.000 2.262 50 L HA 0.752 5.096 4.340 0.007 0.000 0.288 50 L C -0.075 176.704 176.870 -0.152 0.000 1.035 50 L CA 0.636 55.253 54.840 -0.371 0.000 0.820 50 L CB 1.012 42.957 42.059 -0.190 0.000 1.204 50 L HN 0.769 nan 8.230 nan 0.000 0.424 51 S N 2.538 118.170 115.700 -0.114 0.000 2.560 51 S HA 0.444 4.918 4.470 0.007 0.000 0.283 51 S C -0.192 174.329 174.600 -0.131 0.000 1.141 51 S CA -0.070 58.093 58.200 -0.061 0.000 0.902 51 S CB 0.667 63.847 63.200 -0.033 0.000 1.104 51 S HN 0.973 nan 8.310 nan 0.000 0.454 52 T N 1.797 116.095 114.554 -0.426 0.000 2.636 52 T HA 0.384 4.738 4.350 0.007 0.000 0.348 52 T C 1.578 176.173 174.700 -0.175 0.000 1.076 52 T CA 0.360 62.140 62.100 -0.533 0.000 1.064 52 T CB -0.018 68.507 68.868 -0.571 0.000 0.995 52 T HN 1.615 nan 8.240 nan 0.000 0.547 53 A N 0.388 123.120 122.820 -0.147 0.000 2.178 53 A HA 0.516 4.840 4.320 0.007 0.000 0.211 53 A C 2.482 180.015 177.584 -0.086 0.000 1.157 53 A CA 0.845 52.835 52.037 -0.078 0.000 0.780 53 A CB -1.004 17.956 19.000 -0.067 0.000 0.828 53 A HN 1.245 nan 8.150 nan 0.000 0.476 54 A N -0.675 122.082 122.820 -0.105 0.000 2.209 54 A HA 0.056 4.380 4.320 0.007 0.000 0.212 54 A C 0.928 178.472 177.584 -0.067 0.000 1.158 54 A CA 1.477 53.464 52.037 -0.083 0.000 0.742 54 A CB -0.036 18.912 19.000 -0.086 0.000 0.790 54 A HN 0.330 nan 8.150 nan 0.000 0.472 55 D N -2.318 118.045 120.400 -0.061 0.000 2.530 55 D HA 0.053 4.697 4.640 0.007 0.000 0.253 55 D C 1.374 177.670 176.300 -0.006 0.000 1.338 55 D CA 0.142 54.122 54.000 -0.034 0.000 0.806 55 D CB -0.322 40.463 40.800 -0.026 0.000 1.160 55 D HN 0.483 nan 8.370 nan 0.000 0.514 56 M N 0.328 119.919 119.600 -0.014 0.000 2.065 56 M HA -0.260 4.225 4.480 0.007 0.000 0.259 56 M C 1.988 178.135 176.300 -0.255 0.000 1.069 56 M CA 1.793 57.067 55.300 -0.043 0.000 1.110 56 M CB 0.185 32.689 32.600 -0.160 0.000 1.328 56 M HN -0.204 nan 8.290 nan 0.000 0.405 57 Q N 0.515 120.180 119.800 -0.225 0.000 2.014 57 Q HA -0.114 4.230 4.340 0.007 0.000 0.207 57 Q C 2.125 178.048 176.000 -0.129 0.000 0.993 57 Q CA 2.649 58.330 55.803 -0.204 0.000 0.850 57 Q CB -1.374 27.278 28.738 -0.143 0.000 0.916 57 Q HN 0.744 nan 8.270 nan 0.000 0.417 58 G N -0.674 108.081 108.800 -0.075 0.000 2.440 58 G HA2 -0.216 3.748 3.960 0.007 0.000 0.218 58 G HA3 -0.216 3.748 3.960 0.007 0.000 0.218 58 G C 1.541 176.436 174.900 -0.010 0.000 1.154 58 G CA 1.031 46.108 45.100 -0.038 0.000 0.767 58 G HN 0.331 nan 8.290 nan 0.000 0.552 59 V N 0.260 120.185 119.914 0.019 0.000 2.490 59 V HA -0.155 3.969 4.120 0.007 0.000 0.250 59 V C 2.930 179.077 176.094 0.088 0.000 1.061 59 V CA 1.301 63.651 62.300 0.083 0.000 1.064 59 V CB -0.034 31.900 31.823 0.184 0.000 0.670 59 V HN 0.260 nan 8.190 nan 0.000 0.461 60 V N -0.674 119.240 119.914 -0.001 0.000 2.221 60 V HA -0.257 3.867 4.120 0.007 0.000 0.240 60 V C 2.522 178.606 176.094 -0.016 0.000 1.041 60 V CA 2.676 64.951 62.300 -0.041 0.000 0.991 60 V CB -1.044 30.654 31.823 -0.208 0.000 0.634 60 V HN 0.519 nan 8.190 nan 0.000 0.450 61 T N -0.239 114.289 114.554 -0.043 0.000 2.760 61 T HA -0.236 4.118 4.350 0.007 0.000 0.269 61 T C 1.302 176.005 174.700 0.004 0.000 1.047 61 T CA 2.079 64.164 62.100 -0.025 0.000 1.139 61 T CB -0.407 68.441 68.868 -0.035 0.000 0.855 61 T HN 0.528 nan 8.240 nan 0.000 0.471 62 D N -0.446 119.961 120.400 0.012 0.000 2.339 62 D HA 0.208 4.852 4.640 0.007 0.000 0.217 62 D C 1.955 178.284 176.300 0.047 0.000 1.050 62 D CA 0.268 54.282 54.000 0.024 0.000 0.856 62 D CB -0.012 40.797 40.800 0.014 0.000 0.922 62 D HN 0.399 nan 8.370 nan 0.000 0.518 63 G N 0.954 109.794 108.800 0.067 0.000 2.437 63 G HA2 -0.139 3.825 3.960 0.007 0.000 0.212 63 G HA3 -0.139 3.825 3.960 0.007 0.000 0.212 63 G C 1.440 176.445 174.900 0.176 0.000 1.174 63 G CA 0.125 45.290 45.100 0.109 0.000 0.811 63 G HN 0.284 nan 8.290 nan 0.000 0.537 64 M N 1.016 120.694 119.600 0.129 0.000 2.686 64 M HA 0.383 4.868 4.480 0.007 0.000 0.246 64 M C 2.080 178.537 176.300 0.261 0.000 1.096 64 M CA 1.198 56.595 55.300 0.162 0.000 1.076 64 M CB 0.026 32.577 32.600 -0.082 0.000 1.504 64 M HN 0.178 nan 8.290 nan 0.000 0.524 65 A N 0.073 122.985 122.820 0.154 0.000 1.984 65 A HA 0.123 4.447 4.320 0.007 0.000 0.214 65 A C 1.527 179.148 177.584 0.062 0.000 1.173 65 A CA 0.523 52.617 52.037 0.096 0.000 0.673 65 A CB -0.244 18.786 19.000 0.050 0.000 0.830 65 A HN 0.484 nan 8.150 nan 0.000 0.453 66 S N 0.889 116.620 115.700 0.053 0.000 3.919 66 S HA 0.437 4.911 4.470 0.007 0.000 0.245 66 S C 1.155 175.662 174.600 -0.154 0.000 1.344 66 S CA 0.283 58.466 58.200 -0.028 0.000 0.896 66 S CB -1.300 61.890 63.200 -0.016 0.000 1.557 66 S HN 1.130 nan 8.310 nan 0.000 0.468 67 G N 2.438 111.136 108.800 -0.170 0.000 2.549 67 G HA2 -0.275 3.689 3.960 0.007 0.000 0.338 67 G HA3 -0.275 3.689 3.960 0.007 0.000 0.338 67 G C 0.453 174.881 174.900 -0.787 0.000 1.342 67 G CA 0.561 45.481 45.100 -0.300 0.000 0.935 67 G HN 0.684 nan 8.290 nan 0.000 0.534 68 L N 0.588 121.393 121.223 -0.697 0.000 2.803 68 L HA 0.287 4.631 4.340 0.007 0.000 0.246 68 L C 2.294 178.892 176.870 -0.453 0.000 1.100 68 L CA 1.985 56.285 54.840 -0.900 0.000 0.919 68 L CB -0.347 41.392 42.059 -0.534 0.000 1.285 68 L HN 0.761 nan 8.230 nan 0.000 0.522 69 D N -0.444 119.782 120.400 -0.291 0.000 2.194 69 D HA -0.161 4.483 4.640 0.007 0.000 0.204 69 D C 0.521 176.738 176.300 -0.138 0.000 0.964 69 D CA 0.527 54.430 54.000 -0.163 0.000 0.846 69 D CB -0.056 40.676 40.800 -0.112 0.000 0.962 69 D HN 0.331 nan 8.370 nan 0.000 0.490 70 K N 1.090 121.384 120.400 -0.176 0.000 2.665 70 K HA 0.029 4.353 4.320 0.007 0.000 0.214 70 K C -0.402 176.136 176.600 -0.103 0.000 1.032 70 K CA -0.129 56.090 56.287 -0.113 0.000 1.198 70 K CB -0.037 32.403 32.500 -0.100 0.000 0.941 70 K HN -0.111 nan 8.250 nan 0.000 0.491 71 D N 0.630 120.950 120.400 -0.133 0.000 2.792 71 D HA -0.224 4.420 4.640 0.007 0.000 0.231 71 D C -0.847 175.456 176.300 0.005 0.000 1.160 71 D CA 0.779 54.742 54.000 -0.061 0.000 0.697 71 D CB -1.591 39.241 40.800 0.052 0.000 1.070 71 D HN 0.368 nan 8.370 nan 0.000 0.426 72 Y N -2.242 117.994 120.300 -0.107 0.000 3.037 72 Y HA -0.241 4.313 4.550 0.007 0.000 0.204 72 Y C 0.093 175.982 175.900 -0.018 0.000 1.275 72 Y CA 0.516 58.551 58.100 -0.107 0.000 1.066 72 Y CB -0.731 37.592 38.460 -0.228 0.000 1.305 72 Y HN 0.299 nan 8.280 nan 0.000 0.499 73 L N 0.626 121.913 121.223 0.106 0.000 2.464 73 L HA 0.319 4.664 4.340 0.007 0.000 0.266 73 L C 0.043 176.931 176.870 0.030 0.000 0.965 73 L CA -0.994 53.894 54.840 0.080 0.000 0.833 73 L CB 2.054 44.160 42.059 0.079 0.000 1.296 73 L HN 0.111 nan 8.230 nan 0.000 0.405 74 K N 4.806 125.220 120.400 0.023 0.000 2.379 74 K HA 0.250 4.574 4.320 0.007 0.000 0.284 74 K C -2.241 174.345 176.600 -0.023 0.000 1.044 74 K CA -1.325 54.964 56.287 0.002 0.000 0.974 74 K CB 0.845 33.349 32.500 0.007 0.000 0.962 74 K HN 0.244 nan 8.250 nan 0.000 0.474 75 P HA 0.002 nan 4.420 nan 0.000 0.262 75 P C -1.272 176.009 177.300 -0.031 0.000 1.199 75 P CA 0.366 63.450 63.100 -0.027 0.000 0.763 75 P CB 0.376 32.067 31.700 -0.016 0.000 0.790 76 D N 0.097 120.468 120.400 -0.048 0.000 2.835 76 D HA -0.153 4.491 4.640 0.007 0.000 0.230 76 D C -0.266 176.010 176.300 -0.040 0.000 1.130 76 D CA 0.885 54.861 54.000 -0.040 0.000 0.738 76 D CB -1.728 39.062 40.800 -0.016 0.000 1.090 76 D HN 0.392 nan 8.370 nan 0.000 0.433 77 D N 0.256 120.620 120.400 -0.060 0.000 2.434 77 D HA 0.078 4.722 4.640 0.007 0.000 0.252 77 D C 1.338 177.618 176.300 -0.033 0.000 1.185 77 D CA 0.546 54.521 54.000 -0.042 0.000 0.886 77 D CB 0.958 41.733 40.800 -0.043 0.000 1.148 77 D HN 0.142 nan 8.370 nan 0.000 0.483 78 S N 3.893 119.585 115.700 -0.014 0.000 2.481 78 S HA -0.083 4.391 4.470 0.007 0.000 0.231 78 S C 1.271 175.872 174.600 0.001 0.000 0.996 78 S CA 0.424 58.624 58.200 -0.001 0.000 0.942 78 S CB 0.128 63.330 63.200 0.004 0.000 0.768 78 S HN 0.416 nan 8.310 nan 0.000 0.520 79 R N 0.709 121.207 120.500 -0.004 0.000 2.541 79 R HA 0.318 4.662 4.340 0.007 0.000 0.245 79 R C -1.012 175.288 176.300 -0.000 0.000 1.154 79 R CA 0.003 56.102 56.100 -0.002 0.000 1.179 79 R CB 0.178 30.481 30.300 0.005 0.000 1.189 79 R HN 0.245 nan 8.270 nan 0.000 0.526 80 V N 1.436 121.346 119.914 -0.007 0.000 2.614 80 V HA 0.067 4.191 4.120 0.007 0.000 0.281 80 V C 0.779 176.885 176.094 0.021 0.000 1.031 80 V CA -0.672 61.619 62.300 -0.015 0.000 0.899 80 V CB 1.425 33.215 31.823 -0.055 0.000 1.037 80 V HN 0.208 nan 8.190 nan 0.000 0.456 81 I N 1.437 122.035 120.570 0.046 0.000 2.439 81 I HA 0.457 4.632 4.170 0.007 0.000 0.251 81 I C 0.970 177.160 176.117 0.122 0.000 1.139 81 I CA 1.316 62.662 61.300 0.077 0.000 1.438 81 I CB 0.037 38.082 38.000 0.075 0.000 1.085 81 I HN 0.570 nan 8.210 nan 0.000 0.427 82 A N 0.278 123.177 122.820 0.132 0.000 2.594 82 A HA 0.785 5.109 4.320 0.007 0.000 0.295 82 A C -1.036 176.752 177.584 0.341 0.000 1.071 82 A CA -0.489 51.706 52.037 0.264 0.000 0.685 82 A CB 0.878 20.059 19.000 0.301 0.000 1.285 82 A HN 0.619 nan 8.150 nan 0.000 0.405 83 H N -1.437 117.742 119.070 0.181 0.000 3.014 83 H HA 0.810 5.369 4.556 0.006 0.000 0.337 83 H C -0.467 174.979 175.328 0.196 0.000 1.320 83 H CA -0.215 55.939 56.048 0.177 0.000 1.128 83 H CB 1.452 31.270 29.762 0.093 0.000 1.862 83 H HN 0.867 nan 8.280 nan 0.000 0.536 84 T N -0.800 113.752 114.554 -0.005 0.000 2.950 84 T HA 0.398 4.752 4.350 0.007 0.000 0.288 84 T C 0.055 174.690 174.700 -0.108 0.000 1.035 84 T CA -1.205 60.837 62.100 -0.096 0.000 1.028 84 T CB 1.853 70.763 68.868 0.071 0.000 1.109 84 T HN 0.696 nan 8.240 nan 0.000 0.514 85 K N -0.014 120.340 120.400 -0.077 0.000 2.230 85 K HA 0.285 4.609 4.320 0.007 0.000 0.253 85 K C -0.295 176.364 176.600 0.098 0.000 1.008 85 K CA -0.776 55.517 56.287 0.010 0.000 0.910 85 K CB 0.194 32.699 32.500 0.009 0.000 0.994 85 K HN 0.467 nan 8.250 nan 0.000 0.495 86 L N 5.892 127.188 121.223 0.123 0.000 2.404 86 L HA 0.172 4.516 4.340 0.007 0.000 0.277 86 L C -0.006 176.959 176.870 0.158 0.000 1.184 86 L CA 0.321 55.266 54.840 0.175 0.000 1.013 86 L CB -1.124 41.035 42.059 0.166 0.000 1.318 86 L HN 0.452 nan 8.230 nan 0.000 0.435 87 I N 0.570 121.243 120.570 0.171 0.000 3.264 87 I HA 0.846 5.020 4.170 0.007 0.000 0.227 87 I C 0.756 176.971 176.117 0.163 0.000 1.290 87 I CA -0.256 61.128 61.300 0.140 0.000 0.734 87 I CB 0.158 38.236 38.000 0.131 0.000 1.745 87 I HN 0.493 nan 8.210 nan 0.000 0.908 88 G N -0.081 108.770 108.800 0.085 0.000 2.561 88 G HA2 0.352 4.316 3.960 0.007 0.000 0.310 88 G HA3 0.352 4.316 3.960 0.007 0.000 0.310 88 G C -0.939 173.708 174.900 -0.421 0.000 1.292 88 G CA -0.156 44.896 45.100 -0.080 0.000 0.811 88 G HN 1.028 nan 8.290 nan 0.000 0.482 89 S N -0.509 114.801 115.700 -0.650 0.000 3.746 89 S HA 0.298 4.772 4.470 0.007 0.000 0.446 89 S C 1.679 176.131 174.600 -0.246 0.000 1.133 89 S CA 1.142 59.020 58.200 -0.536 0.000 1.060 89 S CB -0.277 62.765 63.200 -0.265 0.000 0.729 89 S HN 2.798 nan 8.310 nan 0.000 0.510 90 G N 2.208 110.913 108.800 -0.159 0.000 2.196 90 G HA2 -0.293 3.671 3.960 0.007 0.000 0.268 90 G HA3 -0.293 3.671 3.960 0.007 0.000 0.268 90 G C 0.024 174.918 174.900 -0.011 0.000 0.975 90 G CA 0.658 45.736 45.100 -0.038 0.000 0.648 90 G HN 0.845 nan 8.290 nan 0.000 0.538 91 E N -0.244 119.947 120.200 -0.014 0.000 2.351 91 E HA 0.563 4.918 4.350 0.007 0.000 0.255 91 E C 0.253 176.888 176.600 0.058 0.000 1.188 91 E CA -0.104 56.309 56.400 0.021 0.000 0.940 91 E CB 0.734 30.448 29.700 0.023 0.000 1.094 91 E HN 0.328 nan 8.360 nan 0.000 0.474 92 K N 1.589 122.014 120.400 0.041 0.000 2.651 92 K HA 0.227 4.551 4.320 0.007 0.000 0.259 92 K C -1.957 174.650 176.600 0.011 0.000 1.017 92 K CA -0.362 55.944 56.287 0.031 0.000 0.897 92 K CB 1.218 33.724 32.500 0.010 0.000 1.262 92 K HN 0.292 nan 8.250 nan 0.000 0.460 93 D N 1.209 121.617 120.400 0.014 0.000 2.585 93 D HA 0.666 5.310 4.640 0.007 0.000 0.254 93 D C -0.785 175.490 176.300 -0.042 0.000 1.067 93 D CA -0.324 53.671 54.000 -0.009 0.000 1.090 93 D CB 2.305 43.111 40.800 0.010 0.000 1.408 93 D HN 0.576 nan 8.370 nan 0.000 0.554 94 S N -1.177 114.486 115.700 -0.062 0.000 2.873 94 S HA 0.760 5.235 4.470 0.007 0.000 0.303 94 S C -1.491 173.054 174.600 -0.092 0.000 1.222 94 S CA -0.661 57.475 58.200 -0.107 0.000 0.923 94 S CB 1.417 64.537 63.200 -0.133 0.000 1.286 94 S HN 0.468 nan 8.310 nan 0.000 0.571 95 V N 0.622 120.468 119.914 -0.112 0.000 2.885 95 V HA 0.489 4.613 4.120 0.007 0.000 0.254 95 V C -1.932 174.127 176.094 -0.058 0.000 1.772 95 V CA -0.199 62.073 62.300 -0.048 0.000 0.915 95 V CB 1.968 33.810 31.823 0.031 0.000 1.342 95 V HN 0.968 nan 8.190 nan 0.000 0.459 96 T N 6.613 121.163 114.554 -0.006 0.000 2.840 96 T HA 0.752 5.106 4.350 0.007 0.000 0.287 96 T C -0.765 173.983 174.700 0.080 0.000 0.991 96 T CA -0.155 61.910 62.100 -0.058 0.000 0.964 96 T CB 0.722 69.524 68.868 -0.109 0.000 0.954 96 T HN 0.671 nan 8.240 nan 0.000 0.438 97 F N 0.201 120.185 119.950 0.057 0.000 2.557 97 F HA 0.806 5.336 4.527 0.005 0.000 0.336 97 F C -0.081 175.763 175.800 0.073 0.000 1.058 97 F CA -1.683 56.369 58.000 0.087 0.000 0.988 97 F CB 0.378 39.460 39.000 0.135 0.000 1.275 97 F HN 0.210 nan 8.300 nan 0.000 0.488 98 D N 0.553 121.122 120.400 0.281 0.000 2.317 98 D HA 0.304 4.948 4.640 0.007 0.000 0.252 98 D C 0.603 177.039 176.300 0.226 0.000 1.174 98 D CA -0.035 54.062 54.000 0.161 0.000 0.866 98 D CB 1.568 42.447 40.800 0.132 0.000 1.127 98 D HN 0.463 nan 8.370 nan 0.000 0.467 99 V N 2.358 122.331 119.914 0.099 0.000 3.602 99 V HA -0.058 4.066 4.120 0.007 0.000 0.289 99 V C 1.717 177.855 176.094 0.074 0.000 1.265 99 V CA 0.915 63.276 62.300 0.102 0.000 1.202 99 V CB -0.800 31.021 31.823 -0.003 0.000 1.012 99 V HN 0.600 nan 8.190 nan 0.000 0.431 100 S N -1.116 114.634 115.700 0.082 0.000 2.511 100 S HA 0.114 4.588 4.470 0.007 0.000 0.214 100 S C 1.644 176.292 174.600 0.080 0.000 0.997 100 S CA -0.239 58.000 58.200 0.064 0.000 0.908 100 S CB 0.016 63.248 63.200 0.053 0.000 0.803 100 S HN 0.499 nan 8.310 nan 0.000 0.504 101 K N 0.861 121.329 120.400 0.112 0.000 2.305 101 K HA 0.247 4.571 4.320 0.007 0.000 0.199 101 K C 0.423 177.076 176.600 0.088 0.000 1.047 101 K CA 0.131 56.488 56.287 0.118 0.000 0.976 101 K CB -0.131 32.461 32.500 0.154 0.000 0.765 101 K HN 0.391 nan 8.250 nan 0.000 0.474 102 L N 2.773 124.019 121.223 0.039 0.000 2.312 102 L HA 0.118 4.462 4.340 0.007 0.000 0.287 102 L C -0.268 176.570 176.870 -0.052 0.000 1.091 102 L CA -0.136 54.621 54.840 -0.139 0.000 0.846 102 L CB 0.400 42.382 42.059 -0.129 0.000 1.219 102 L HN -0.063 nan 8.230 nan 0.000 0.439 103 K N 3.205 123.637 120.400 0.054 0.000 2.234 103 K HA 0.157 4.481 4.320 0.007 0.000 0.282 103 K C -0.078 176.586 176.600 0.106 0.000 1.039 103 K CA -0.373 55.982 56.287 0.113 0.000 0.928 103 K CB 1.130 33.733 32.500 0.171 0.000 1.039 103 K HN 0.469 nan 8.250 nan 0.000 0.470 104 E N 0.911 121.148 120.200 0.062 0.000 2.409 104 E HA 0.068 4.422 4.350 0.007 0.000 0.257 104 E C 1.000 177.649 176.600 0.080 0.000 1.150 104 E CA 1.565 57.998 56.400 0.055 0.000 0.942 104 E CB 0.547 30.267 29.700 0.033 0.000 0.979 104 E HN 0.715 nan 8.360 nan 0.000 0.447 105 G N 2.151 110.994 108.800 0.072 0.000 2.674 105 G HA2 -0.411 3.553 3.960 0.007 0.000 0.236 105 G HA3 -0.411 3.553 3.960 0.007 0.000 0.236 105 G C 0.290 175.242 174.900 0.087 0.000 1.178 105 G CA 0.591 45.731 45.100 0.067 0.000 0.721 105 G HN 0.605 nan 8.290 nan 0.000 0.515 106 E N 2.693 122.969 120.200 0.127 0.000 2.351 106 E HA 0.320 4.674 4.350 0.007 0.000 0.266 106 E C 1.384 178.095 176.600 0.184 0.000 1.031 106 E CA -0.083 56.388 56.400 0.119 0.000 0.911 106 E CB 0.208 29.983 29.700 0.124 0.000 0.986 106 E HN 0.665 nan 8.360 nan 0.000 0.446 107 Q N 2.941 122.781 119.800 0.066 0.000 2.614 107 Q HA -0.002 4.342 4.340 0.007 0.000 0.244 107 Q C -0.929 175.112 176.000 0.068 0.000 1.097 107 Q CA 0.373 56.227 55.803 0.086 0.000 0.986 107 Q CB 0.477 29.224 28.738 0.016 0.000 1.308 107 Q HN 0.504 nan 8.270 nan 0.000 0.546 108 Y N -0.624 119.683 120.300 0.012 0.000 2.521 108 Y HA 0.443 4.997 4.550 0.008 0.000 0.332 108 Y C -0.569 175.337 175.900 0.010 0.000 1.121 108 Y CA -0.823 57.281 58.100 0.006 0.000 1.037 108 Y CB 2.428 40.890 38.460 0.003 0.000 1.330 108 Y HN 0.560 nan 8.280 nan 0.000 0.452 109 M N 4.856 124.532 119.600 0.126 0.000 2.386 109 M HA 0.436 4.921 4.480 0.007 0.000 0.293 109 M C -1.336 174.924 176.300 -0.067 0.000 1.120 109 M CA -0.704 54.634 55.300 0.063 0.000 0.909 109 M CB 2.181 34.856 32.600 0.124 0.000 1.661 109 M HN 0.593 nan 8.290 nan 0.000 0.452 110 F N 1.556 121.348 119.950 -0.262 0.000 2.470 110 F HA 0.980 5.511 4.527 0.007 0.000 0.329 110 F C -0.952 174.652 175.800 -0.326 0.000 1.072 110 F CA -0.920 56.599 58.000 -0.802 0.000 0.989 110 F CB 1.021 39.138 39.000 -1.472 0.000 1.193 110 F HN 0.594 nan 8.300 nan 0.000 0.481 111 F N -0.404 119.540 119.950 -0.009 0.000 3.250 111 F HA 0.553 5.085 4.527 0.008 0.000 0.326 111 F C -1.631 174.301 175.800 0.220 0.000 1.154 111 F CA -1.862 56.193 58.000 0.091 0.000 0.870 111 F CB 0.535 39.488 39.000 -0.077 0.000 1.476 111 F HN 0.826 nan 8.300 nan 0.000 0.491 112 C N 1.206 120.797 119.300 0.485 0.000 2.417 112 C HA 0.668 5.132 4.460 0.007 0.000 0.324 112 C C 1.188 176.409 174.990 0.386 0.000 1.240 112 C CA 0.626 59.901 59.018 0.428 0.000 1.632 112 C CB 0.977 28.947 27.740 0.383 0.000 2.241 112 C HN 0.988 nan 8.230 nan 0.000 0.499 113 T N 1.573 116.327 114.554 0.333 0.000 3.037 113 T HA 0.160 4.514 4.350 0.007 0.000 0.251 113 T C 0.448 175.206 174.700 0.097 0.000 1.079 113 T CA -0.061 62.178 62.100 0.233 0.000 1.067 113 T CB -0.292 68.721 68.868 0.242 0.000 0.948 113 T HN 0.551 nan 8.240 nan 0.000 0.496 114 F N 4.884 124.754 119.950 -0.133 0.000 2.569 114 F HA 0.236 4.768 4.527 0.007 0.000 0.395 114 F C -2.035 173.518 175.800 -0.410 0.000 1.028 114 F CA -2.732 54.979 58.000 -0.482 0.000 1.158 114 F CB 0.130 38.570 39.000 -0.934 0.000 1.023 114 F HN -0.009 nan 8.300 nan 0.000 0.547 115 P HA -0.062 nan 4.420 nan 0.000 0.185 115 P C 0.497 177.854 177.300 0.095 0.000 0.860 115 P CA 1.722 64.748 63.100 -0.123 0.000 1.176 115 P CB -0.608 30.956 31.700 -0.226 0.000 1.233 116 G N 1.466 110.317 108.800 0.085 0.000 2.164 116 G HA2 -0.228 3.736 3.960 0.007 0.000 0.212 116 G HA3 -0.228 3.736 3.960 0.007 0.000 0.212 116 G C 0.669 175.638 174.900 0.114 0.000 1.031 116 G CA -0.208 44.936 45.100 0.073 0.000 0.730 116 G HN 0.595 nan 8.290 nan 0.000 0.501 117 H N -0.102 118.946 119.070 -0.036 0.000 2.430 117 H HA 0.020 4.581 4.556 0.007 0.000 0.297 117 H C 2.828 178.073 175.328 -0.139 0.000 1.016 117 H CA 0.865 56.873 56.048 -0.067 0.000 1.294 117 H CB 0.160 29.953 29.762 0.053 0.000 1.465 117 H HN 0.488 nan 8.280 nan 0.000 0.547 118 S N 1.729 117.456 115.700 0.045 0.000 2.392 118 S HA -0.245 4.230 4.470 0.007 0.000 0.232 118 S C 2.330 176.819 174.600 -0.185 0.000 1.041 118 S CA 0.971 59.123 58.200 -0.079 0.000 1.026 118 S CB -0.518 62.555 63.200 -0.211 0.000 0.845 118 S HN 0.460 nan 8.310 nan 0.000 0.465 119 A N 2.015 124.741 122.820 -0.157 0.000 1.869 119 A HA -0.074 4.250 4.320 0.007 0.000 0.218 119 A C 2.272 179.746 177.584 -0.183 0.000 1.203 119 A CA 1.710 53.650 52.037 -0.161 0.000 0.638 119 A CB -0.772 18.154 19.000 -0.122 0.000 0.831 119 A HN 0.464 nan 8.150 nan 0.000 0.450 120 L N -1.378 119.716 121.223 -0.215 0.000 2.130 120 L HA 0.153 4.497 4.340 0.007 0.000 0.200 120 L C -0.015 176.647 176.870 -0.347 0.000 1.075 120 L CA 0.705 55.398 54.840 -0.246 0.000 0.768 120 L CB -0.644 41.264 42.059 -0.253 0.000 0.933 120 L HN 0.288 nan 8.230 nan 0.000 0.451 121 L N 1.809 122.712 121.223 -0.533 0.000 2.283 121 L HA 0.259 4.603 4.340 0.007 0.000 0.287 121 L C 0.192 176.589 176.870 -0.789 0.000 1.073 121 L CA 0.567 54.786 54.840 -1.035 0.000 0.822 121 L CB 0.404 41.411 42.059 -1.753 0.000 1.186 121 L HN 0.189 nan 8.230 nan 0.000 0.436 122 K N 1.964 122.087 120.400 -0.462 0.000 2.770 122 K HA 0.853 5.177 4.320 0.007 0.000 0.289 122 K C -1.125 175.247 176.600 -0.379 0.000 1.051 122 K CA -0.647 55.467 56.287 -0.288 0.000 0.814 122 K CB 1.530 33.900 32.500 -0.218 0.000 1.512 122 K HN 0.579 nan 8.250 nan 0.000 0.368 123 G N 0.428 108.756 108.800 -0.788 0.000 2.429 123 G HA2 0.304 4.268 3.960 0.007 0.000 0.300 123 G HA3 0.304 4.268 3.960 0.007 0.000 0.300 123 G C -1.504 173.151 174.900 -0.408 0.000 1.598 123 G CA -0.646 44.132 45.100 -0.538 0.000 0.863 123 G HN 0.532 nan 8.290 nan 0.000 0.614 124 T N 1.316 115.853 114.554 -0.028 0.000 2.834 124 T HA 0.436 4.790 4.350 0.007 0.000 0.298 124 T C 0.370 175.218 174.700 0.246 0.000 0.966 124 T CA 0.023 62.179 62.100 0.094 0.000 1.141 124 T CB 1.394 70.309 68.868 0.079 0.000 0.905 124 T HN 0.509 nan 8.240 nan 0.000 0.535 125 L N 3.585 124.975 121.223 0.278 0.000 2.343 125 L HA 0.640 4.984 4.340 0.007 0.000 0.275 125 L C 0.098 177.050 176.870 0.136 0.000 1.056 125 L CA 0.179 55.173 54.840 0.257 0.000 0.804 125 L CB 1.515 43.740 42.059 0.277 0.000 1.203 125 L HN 0.772 nan 8.230 nan 0.000 0.440 126 T N 3.653 118.239 114.554 0.054 0.000 2.821 126 T HA 0.342 4.697 4.350 0.007 0.000 0.306 126 T C -0.763 173.909 174.700 -0.046 0.000 1.313 126 T CA -0.577 61.534 62.100 0.018 0.000 1.012 126 T CB 1.312 70.207 68.868 0.046 0.000 1.298 126 T HN 0.473 nan 8.240 nan 0.000 0.502 127 L N 2.368 123.568 121.223 -0.038 0.000 2.935 127 L HA 0.346 4.690 4.340 0.007 0.000 0.243 127 L C 0.732 177.588 176.870 -0.023 0.000 1.313 127 L CA -0.686 54.123 54.840 -0.052 0.000 0.969 127 L CB -0.059 41.969 42.059 -0.053 0.000 1.320 127 L HN 0.682 nan 8.230 nan 0.000 0.511 128 K N 0.000 120.391 120.400 -0.016 0.000 2.780 128 K HA 0.000 4.324 4.320 0.007 0.000 0.191 128 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 128 K CB 0.000 32.503 32.500 0.004 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543