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 1jvo_1_L DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KCVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.010 52.037 -0.044 0.000 0.836 1 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 2 E N -0.060 120.116 120.200 -0.040 0.000 2.133 2 E HA 0.490 4.840 4.350 0.000 0.000 0.274 2 E C -0.619 175.953 176.600 -0.046 0.000 0.930 2 E CA 0.140 56.531 56.400 -0.015 0.000 0.770 2 E CB 0.785 30.474 29.700 -0.017 0.000 1.104 2 E HN 1.221 nan 8.360 nan 0.000 0.403 3 c N 2.976 121.594 118.600 0.030 0.000 4.497 3 c HA -0.152 4.418 4.570 0.000 0.000 0.292 3 c C 0.043 173.796 174.090 -0.561 0.000 1.366 3 c CA 0.856 57.175 56.329 -0.016 0.000 1.987 3 c CB -3.282 39.195 42.510 -0.055 0.000 1.241 3 c HN 0.756 nan 8.230 nan 0.000 0.788 4 S N -2.221 113.099 115.700 -0.634 0.000 2.558 4 S HA 0.728 5.199 4.470 0.000 0.000 0.277 4 S C -1.238 173.075 174.600 -0.479 0.000 1.143 4 S CA -0.029 57.647 58.200 -0.872 0.000 0.865 4 S CB 1.707 64.610 63.200 -0.495 0.000 1.102 4 S HN 1.677 nan 8.310 nan 0.000 0.454 5 V N 1.099 120.740 119.914 -0.455 0.000 2.925 5 V HA 0.736 4.856 4.120 0.000 0.000 0.311 5 V C -1.955 174.004 176.094 -0.225 0.000 1.104 5 V CA -0.560 61.627 62.300 -0.189 0.000 0.954 5 V CB 2.248 34.068 31.823 -0.006 0.000 1.022 5 V HN 1.060 nan 8.190 nan 0.000 0.427 6 D N 4.692 125.005 120.400 -0.145 0.000 2.303 6 D HA 0.595 5.236 4.640 0.000 0.000 0.236 6 D C -0.610 175.630 176.300 -0.101 0.000 1.068 6 D CA 0.289 54.212 54.000 -0.128 0.000 0.830 6 D CB 1.863 42.613 40.800 -0.083 0.000 1.109 6 D HN 0.667 nan 8.370 nan 0.000 0.496 7 I N 1.277 121.778 120.570 -0.115 0.000 2.647 7 I HA 0.350 4.520 4.170 0.000 0.000 0.295 7 I C -1.334 174.805 176.117 0.037 0.000 1.078 7 I CA -0.555 60.708 61.300 -0.061 0.000 1.048 7 I CB 1.510 39.397 38.000 -0.188 0.000 1.239 7 I HN 0.200 nan 8.210 nan 0.000 0.421 8 Q N 4.308 124.179 119.800 0.117 0.000 2.387 8 Q HA 0.651 4.991 4.340 0.000 0.000 0.273 8 Q C -0.756 175.346 176.000 0.170 0.000 1.089 8 Q CA -0.992 54.887 55.803 0.127 0.000 0.824 8 Q CB 2.410 31.191 28.738 0.071 0.000 1.367 8 Q HN 0.805 nan 8.270 nan 0.000 0.443 9 G N 1.555 110.371 108.800 0.027 0.000 2.644 9 G HA2 0.431 4.391 3.960 0.000 0.000 0.300 9 G HA3 0.431 4.391 3.960 0.000 0.000 0.300 9 G C -0.821 173.875 174.900 -0.340 0.000 1.395 9 G CA -0.483 44.431 45.100 -0.309 0.000 0.964 9 G HN 0.622 nan 8.290 nan 0.000 0.511 10 N N 0.627 119.166 118.700 -0.270 0.000 2.604 10 N HA 0.299 5.040 4.740 0.000 0.000 0.297 10 N C 0.316 175.826 175.510 -0.001 0.000 1.266 10 N CA -0.916 52.062 53.050 -0.119 0.000 0.961 10 N CB 1.051 39.508 38.487 -0.050 0.000 1.166 10 N HN 0.147 nan 8.380 nan 0.000 0.601 11 D N -1.116 119.319 120.400 0.058 0.000 2.312 11 D HA -0.079 4.561 4.640 0.000 0.000 0.211 11 D C 0.593 176.882 176.300 -0.019 0.000 0.964 11 D CA 1.004 55.040 54.000 0.060 0.000 0.877 11 D CB -0.026 40.813 40.800 0.064 0.000 0.924 11 D HN 0.506 nan 8.370 nan 0.000 0.515 12 Q N -0.123 119.648 119.800 -0.049 0.000 2.415 12 Q HA 0.170 4.510 4.340 0.000 0.000 0.206 12 Q C 0.655 176.569 176.000 -0.143 0.000 0.946 12 Q CA -0.176 55.582 55.803 -0.075 0.000 0.951 12 Q CB -0.220 28.485 28.738 -0.056 0.000 1.026 12 Q HN 0.163 nan 8.270 nan 0.000 0.510 13 M N 0.353 119.827 119.600 -0.210 0.000 2.298 13 M HA -0.332 4.148 4.480 0.000 0.000 0.196 13 M C -1.523 174.538 176.300 -0.398 0.000 0.531 13 M CA 0.686 55.752 55.300 -0.391 0.000 0.459 13 M CB -0.769 31.591 32.600 -0.399 0.000 1.279 13 M HN 0.232 nan 8.290 nan 0.000 0.915 14 Q N -0.054 119.504 119.800 -0.403 0.000 2.416 14 Q HA 0.628 4.968 4.340 0.000 0.000 0.281 14 Q C -1.277 174.535 176.000 -0.314 0.000 1.067 14 Q CA -0.858 54.766 55.803 -0.298 0.000 0.809 14 Q CB 1.792 30.457 28.738 -0.121 0.000 1.418 14 Q HN 0.286 nan 8.270 nan 0.000 0.411 15 F N 1.886 121.802 119.950 -0.057 0.000 2.399 15 F HA 0.201 4.728 4.527 0.000 0.000 0.328 15 F C 1.274 177.095 175.800 0.035 0.000 1.084 15 F CA -1.053 56.954 58.000 0.012 0.000 1.053 15 F CB 0.863 39.968 39.000 0.174 0.000 1.209 15 F HN 0.546 nan 8.300 nan 0.000 0.502 16 N N 0.569 119.427 118.700 0.264 0.000 2.375 16 N HA 0.026 4.766 4.740 0.000 0.000 0.220 16 N C -0.341 175.261 175.510 0.154 0.000 1.170 16 N CA 0.294 53.435 53.050 0.151 0.000 0.833 16 N CB 0.371 38.916 38.487 0.097 0.000 1.069 16 N HN 0.596 nan 8.380 nan 0.000 0.479 17 T N 0.046 114.735 114.554 0.223 0.000 2.983 17 T HA 0.176 4.526 4.350 0.000 0.000 0.357 17 T C -1.576 173.325 174.700 0.335 0.000 1.830 17 T CA -0.665 61.565 62.100 0.216 0.000 1.080 17 T CB 0.132 69.099 68.868 0.165 0.000 1.675 17 T HN 0.341 nan 8.240 nan 0.000 0.497 18 N N 1.517 120.382 118.700 0.275 0.000 2.299 18 N HA 0.585 5.325 4.740 0.000 0.000 0.246 18 N C -0.502 175.125 175.510 0.195 0.000 1.254 18 N CA -0.010 53.180 53.050 0.233 0.000 0.879 18 N CB 1.384 39.927 38.487 0.094 0.000 1.214 18 N HN 0.802 nan 8.380 nan 0.000 0.510 19 A N 0.414 123.427 122.820 0.322 0.000 2.465 19 A HA 0.680 5.000 4.320 0.000 0.000 0.292 19 A C -1.461 176.298 177.584 0.291 0.000 1.041 19 A CA -0.623 51.580 52.037 0.276 0.000 0.718 19 A CB 0.915 20.003 19.000 0.146 0.000 1.266 19 A HN 0.201 nan 8.150 nan 0.000 0.403 20 I N 1.432 122.195 120.570 0.321 0.000 2.509 20 I HA 0.514 4.684 4.170 0.000 0.000 0.293 20 I C -0.321 175.852 176.117 0.094 0.000 1.020 20 I CA -0.512 60.901 61.300 0.189 0.000 1.088 20 I CB 2.716 40.822 38.000 0.177 0.000 1.267 20 I HN 0.552 nan 8.210 nan 0.000 0.430 21 T N 5.001 119.571 114.554 0.026 0.000 2.791 21 T HA 0.376 4.726 4.350 0.000 0.000 0.288 21 T C -0.374 174.231 174.700 -0.157 0.000 0.999 21 T CA -0.401 61.682 62.100 -0.029 0.000 0.952 21 T CB 1.510 70.388 68.868 0.017 0.000 0.938 21 T HN 0.161 nan 8.240 nan 0.000 0.444 22 V N 4.282 124.031 119.914 -0.275 0.000 2.348 22 V HA 0.208 4.328 4.120 0.000 0.000 0.270 22 V C 0.460 176.461 176.094 -0.155 0.000 1.037 22 V CA -0.890 61.147 62.300 -0.438 0.000 0.872 22 V CB 1.108 32.573 31.823 -0.597 0.000 1.002 22 V HN 0.811 nan 8.190 nan 0.000 0.464 23 D N 4.441 124.807 120.400 -0.057 0.000 2.458 23 D HA 0.034 4.674 4.640 0.000 0.000 0.243 23 D C 1.188 177.480 176.300 -0.013 0.000 1.146 23 D CA 0.178 54.173 54.000 -0.008 0.000 0.877 23 D CB 1.096 41.911 40.800 0.026 0.000 1.176 23 D HN 0.495 nan 8.370 nan 0.000 0.461 24 K N 1.464 121.860 120.400 -0.007 0.000 2.152 24 K HA -0.158 4.162 4.320 0.000 0.000 0.206 24 K C 1.954 178.554 176.600 0.000 0.000 1.048 24 K CA 1.421 57.706 56.287 -0.002 0.000 0.933 24 K CB -0.088 32.416 32.500 0.007 0.000 0.721 24 K HN 0.487 nan 8.250 nan 0.000 0.447 25 S N 0.479 116.181 115.700 0.003 0.000 2.469 25 S HA -0.099 4.371 4.470 0.000 0.000 0.238 25 S C 1.027 175.627 174.600 -0.001 0.000 0.998 25 S CA 0.293 58.494 58.200 0.002 0.000 0.957 25 S CB -0.708 62.494 63.200 0.004 0.000 0.764 25 S HN 0.192 nan 8.310 nan 0.000 0.514 26 c N 2.626 121.228 118.600 0.003 0.000 2.632 26 c HA 0.413 4.984 4.570 0.000 0.000 0.415 26 c C 1.719 175.797 174.090 -0.021 0.000 1.332 26 c CA -0.596 55.732 56.329 -0.000 0.000 1.874 26 c CB 0.566 43.100 42.510 0.041 0.000 2.596 26 c HN 0.459 nan 8.230 nan 0.000 0.590 27 K N 0.888 121.267 120.400 -0.034 0.000 2.062 27 K HA -0.036 4.284 4.320 0.000 0.000 0.205 27 K C 0.888 177.447 176.600 -0.068 0.000 1.051 27 K CA 1.346 57.610 56.287 -0.040 0.000 0.941 27 K CB 0.023 32.501 32.500 -0.038 0.000 0.719 27 K HN 0.910 nan 8.250 nan 0.000 0.440 28 Q N -1.504 118.236 119.800 -0.101 0.000 2.456 28 Q HA 0.413 4.753 4.340 0.000 0.000 0.284 28 Q C -1.246 174.615 176.000 -0.230 0.000 1.061 28 Q CA -0.927 54.763 55.803 -0.189 0.000 0.799 28 Q CB 1.500 30.139 28.738 -0.165 0.000 1.445 28 Q HN -0.071 nan 8.270 nan 0.000 0.411 29 F N 0.620 120.150 119.950 -0.700 0.000 2.492 29 F HA 0.634 5.161 4.527 0.000 0.000 0.327 29 F C -0.896 174.566 175.800 -0.563 0.000 1.079 29 F CA -0.281 57.312 58.000 -0.679 0.000 0.967 29 F CB 2.505 40.977 39.000 -0.879 0.000 1.169 29 F HN 0.599 nan 8.300 nan 0.000 0.472 30 T N 4.264 118.195 114.554 -1.038 0.000 2.848 30 T HA 0.578 4.928 4.350 0.000 0.000 0.285 30 T C -1.282 172.974 174.700 -0.739 0.000 0.995 30 T CA -0.560 61.147 62.100 -0.655 0.000 0.970 30 T CB 1.572 70.157 68.868 -0.472 0.000 0.976 30 T HN 0.321 nan 8.240 nan 0.000 0.441 31 V N 4.526 124.136 119.914 -0.507 0.000 2.409 31 V HA 0.456 4.576 4.120 0.000 0.000 0.291 31 V C -0.530 175.296 176.094 -0.447 0.000 1.020 31 V CA -1.031 60.905 62.300 -0.607 0.000 0.848 31 V CB 1.645 32.815 31.823 -1.088 0.000 0.990 31 V HN 0.782 nan 8.190 nan 0.000 0.430 32 N N 4.591 123.074 118.700 -0.361 0.000 2.469 32 N HA 0.432 5.172 4.740 0.000 0.000 0.253 32 N C -0.896 174.509 175.510 -0.175 0.000 0.970 32 N CA -0.412 52.504 53.050 -0.223 0.000 0.940 32 N CB 2.330 40.714 38.487 -0.171 0.000 1.128 32 N HN 0.520 nan 8.380 nan 0.000 0.503 33 L N 2.258 123.416 121.223 -0.109 0.000 2.289 33 L HA 0.536 4.876 4.340 0.000 0.000 0.285 33 L C -0.029 176.878 176.870 0.061 0.000 1.049 33 L CA -0.178 54.660 54.840 -0.002 0.000 0.804 33 L CB 1.057 43.169 42.059 0.088 0.000 1.195 33 L HN 0.558 nan 8.230 nan 0.000 0.428 34 S N 2.793 118.550 115.700 0.094 0.000 2.549 34 S HA 0.489 4.960 4.470 0.000 0.000 0.280 34 S C -0.978 173.731 174.600 0.181 0.000 1.109 34 S CA -0.734 57.536 58.200 0.118 0.000 0.905 34 S CB 1.409 64.651 63.200 0.069 0.000 1.081 34 S HN 0.744 nan 8.310 nan 0.000 0.477 35 H N 3.198 122.329 119.070 0.102 0.000 2.697 35 H HA 0.416 4.972 4.556 0.000 0.000 0.270 35 H C -2.266 173.104 175.328 0.070 0.000 1.188 35 H CA -2.150 53.968 56.048 0.117 0.000 1.322 35 H CB 1.592 31.415 29.762 0.101 0.000 1.405 35 H HN 0.507 nan 8.280 nan 0.000 0.502 36 P HA 0.050 nan 4.420 nan 0.000 0.247 36 P C 0.888 178.309 177.300 0.201 0.000 1.225 36 P CA 0.136 63.340 63.100 0.173 0.000 0.768 36 P CB 0.350 32.108 31.700 0.096 0.000 1.020 37 G N 0.740 109.786 108.800 0.410 0.000 2.516 37 G HA2 0.043 4.003 3.960 0.000 0.000 0.276 37 G HA3 0.043 4.003 3.960 0.000 0.000 0.276 37 G C 0.552 175.513 174.900 0.101 0.000 1.390 37 G CA -0.293 44.977 45.100 0.282 0.000 1.050 37 G HN 0.133 nan 8.290 nan 0.000 0.519 38 N N -2.045 116.683 118.700 0.047 0.000 2.297 38 N HA 0.179 4.919 4.740 0.000 0.000 0.208 38 N C 0.305 175.782 175.510 -0.056 0.000 1.176 38 N CA -0.330 52.711 53.050 -0.015 0.000 0.882 38 N CB 0.451 38.940 38.487 0.004 0.000 1.134 38 N HN 0.200 nan 8.380 nan 0.000 0.489 39 L N 2.933 124.126 121.223 -0.050 0.000 2.439 39 L HA 0.305 4.645 4.340 0.000 0.000 0.269 39 L C -1.980 174.796 176.870 -0.155 0.000 1.179 39 L CA -1.595 53.202 54.840 -0.072 0.000 0.828 39 L CB 0.079 42.114 42.059 -0.039 0.000 1.106 39 L HN -0.058 nan 8.230 nan 0.000 0.467 40 P HA 0.059 nan 4.420 nan 0.000 0.276 40 P C -0.024 177.220 177.300 -0.094 0.000 1.252 40 P CA -0.647 62.389 63.100 -0.106 0.000 0.802 40 P CB 0.994 32.667 31.700 -0.045 0.000 1.035 41 K N 0.509 120.873 120.400 -0.060 0.000 2.189 41 K HA -0.221 4.100 4.320 0.000 0.000 0.207 41 K C 1.762 178.440 176.600 0.130 0.000 1.046 41 K CA 1.778 58.077 56.287 0.019 0.000 0.928 41 K CB -0.560 31.977 32.500 0.062 0.000 0.720 41 K HN 0.377 nan 8.250 nan 0.000 0.458 42 C N -0.440 118.932 119.300 0.120 0.000 2.413 42 C HA -0.113 4.347 4.460 0.000 0.000 0.277 42 C C 2.558 177.710 174.990 0.270 0.000 1.228 42 C CA 1.024 60.168 59.018 0.209 0.000 1.731 42 C CB -0.421 27.391 27.740 0.120 0.000 2.042 42 C HN 0.374 nan 8.230 nan 0.000 0.468 43 V N -1.339 118.619 119.914 0.074 0.000 2.575 43 V HA 0.108 4.229 4.120 0.000 0.000 0.242 43 V C 1.120 177.065 176.094 -0.247 0.000 1.045 43 V CA 1.166 63.472 62.300 0.011 0.000 1.065 43 V CB -0.282 31.548 31.823 0.012 0.000 0.717 43 V HN 0.434 nan 8.190 nan 0.000 0.467 44 M N 1.232 120.650 119.600 -0.304 0.000 3.189 44 M HA 0.537 5.017 4.480 0.000 0.000 0.365 44 M C 0.259 176.237 176.300 -0.537 0.000 1.447 44 M CA -0.463 54.616 55.300 -0.369 0.000 0.739 44 M CB 0.227 32.752 32.600 -0.124 0.000 1.411 44 M HN 0.174 nan 8.290 nan 0.000 0.494 45 G N 0.509 108.891 108.800 -0.697 0.000 2.467 45 G HA2 0.485 4.445 3.960 0.000 0.000 0.257 45 G HA3 0.485 4.445 3.960 0.000 0.000 0.257 45 G C -0.819 173.935 174.900 -0.244 0.000 1.227 45 G CA -0.158 44.760 45.100 -0.303 0.000 0.835 45 G HN 0.596 nan 8.290 nan 0.000 0.556 46 H N 0.317 119.543 119.070 0.259 0.000 2.865 46 H HA 0.485 5.041 4.556 0.000 0.000 0.372 46 H C -0.215 175.304 175.328 0.319 0.000 1.173 46 H CA -0.877 55.329 56.048 0.263 0.000 1.147 46 H CB 2.453 32.293 29.762 0.129 0.000 1.805 46 H HN 0.700 nan 8.280 nan 0.000 0.553 47 N N -0.250 118.752 118.700 0.502 0.000 2.647 47 N HA 0.201 4.942 4.740 0.000 0.000 0.266 47 N C -1.780 174.032 175.510 0.503 0.000 1.373 47 N CA -0.965 52.344 53.050 0.432 0.000 0.807 47 N CB 1.761 40.452 38.487 0.339 0.000 1.513 47 N HN 0.676 nan 8.380 nan 0.000 0.505 48 W N 1.257 122.672 121.300 0.192 0.000 2.499 48 W HA 0.681 5.341 4.660 0.000 0.000 0.320 48 W C -1.813 174.686 176.519 -0.033 0.000 1.010 48 W CA -0.515 56.871 57.345 0.068 0.000 1.267 48 W CB 1.070 30.504 29.460 -0.043 0.000 1.316 48 W HN 0.382 nan 8.180 nan 0.000 0.431 49 V N 7.551 127.155 119.914 -0.517 0.000 2.495 49 V HA 0.504 4.625 4.120 0.000 0.000 0.298 49 V C -0.804 174.586 176.094 -1.174 0.000 1.031 49 V CA -1.030 60.872 62.300 -0.664 0.000 0.871 49 V CB 1.329 32.760 31.823 -0.653 0.000 0.988 49 V HN 0.421 nan 8.190 nan 0.000 0.432 50 L N 4.823 125.598 121.223 -0.746 0.000 2.346 50 L HA 0.968 5.308 4.340 0.000 0.000 0.276 50 L C -0.043 176.715 176.870 -0.187 0.000 1.006 50 L CA 0.558 55.047 54.840 -0.584 0.000 0.817 50 L CB 1.897 43.609 42.059 -0.578 0.000 1.272 50 L HN 0.996 nan 8.230 nan 0.000 0.421 51 S N 0.839 116.564 115.700 0.043 0.000 2.655 51 S HA 0.578 5.048 4.470 0.000 0.000 0.266 51 S C -0.549 174.238 174.600 0.312 0.000 1.149 51 S CA -0.255 58.062 58.200 0.195 0.000 0.818 51 S CB 0.596 63.925 63.200 0.215 0.000 1.130 51 S HN 0.945 nan 8.310 nan 0.000 0.476 52 T N -0.800 113.890 114.554 0.228 0.000 2.898 52 T HA 0.597 4.947 4.350 0.000 0.000 0.301 52 T C 1.657 176.367 174.700 0.016 0.000 1.049 52 T CA -0.168 61.961 62.100 0.049 0.000 1.095 52 T CB 0.641 69.487 68.868 -0.037 0.000 0.976 52 T HN 1.523 nan 8.240 nan 0.000 0.539 53 A N 1.997 124.783 122.820 -0.058 0.000 2.024 53 A HA 0.103 4.423 4.320 0.000 0.000 0.220 53 A C 2.559 180.101 177.584 -0.070 0.000 1.164 53 A CA 1.722 53.722 52.037 -0.061 0.000 0.643 53 A CB -1.362 17.588 19.000 -0.082 0.000 0.806 53 A HN 1.248 nan 8.150 nan 0.000 0.451 54 A N -0.789 121.993 122.820 -0.063 0.000 2.066 54 A HA -0.046 4.274 4.320 0.000 0.000 0.218 54 A C 1.514 179.072 177.584 -0.044 0.000 1.157 54 A CA 1.481 53.485 52.037 -0.055 0.000 0.670 54 A CB -0.175 18.795 19.000 -0.050 0.000 0.804 54 A HN 0.441 nan 8.150 nan 0.000 0.453 55 D N -1.226 119.162 120.400 -0.020 0.000 2.360 55 D HA 0.048 4.688 4.640 0.000 0.000 0.210 55 D C 1.675 177.957 176.300 -0.031 0.000 1.047 55 D CA 0.277 54.275 54.000 -0.003 0.000 0.854 55 D CB -0.021 40.806 40.800 0.045 0.000 0.936 55 D HN 0.531 nan 8.370 nan 0.000 0.514 56 M N 0.704 120.240 119.600 -0.106 0.000 2.115 56 M HA -0.336 4.144 4.480 0.000 0.000 0.258 56 M C 2.203 178.288 176.300 -0.358 0.000 1.071 56 M CA 1.820 56.893 55.300 -0.379 0.000 1.100 56 M CB 0.058 32.306 32.600 -0.587 0.000 1.292 56 M HN -0.196 nan 8.290 nan 0.000 0.415 57 Q N 0.111 119.761 119.800 -0.250 0.000 2.096 57 Q HA -0.148 4.192 4.340 0.000 0.000 0.208 57 Q C 1.865 177.796 176.000 -0.114 0.000 0.993 57 Q CA 2.658 58.355 55.803 -0.177 0.000 0.862 57 Q CB -1.083 27.581 28.738 -0.123 0.000 0.915 57 Q HN 0.735 nan 8.270 nan 0.000 0.416 58 G N -1.054 107.700 108.800 -0.077 0.000 2.402 58 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 58 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 58 G C 1.450 176.342 174.900 -0.014 0.000 1.162 58 G CA 0.958 46.036 45.100 -0.036 0.000 0.777 58 G HN 0.314 nan 8.290 nan 0.000 0.539 59 V N 0.546 120.461 119.914 0.003 0.000 2.307 59 V HA -0.162 3.958 4.120 0.000 0.000 0.245 59 V C 3.027 179.165 176.094 0.072 0.000 1.045 59 V CA 1.460 63.805 62.300 0.076 0.000 1.024 59 V CB -0.432 31.518 31.823 0.211 0.000 0.651 59 V HN 0.241 nan 8.190 nan 0.000 0.449 60 V N -0.097 119.816 119.914 -0.002 0.000 2.287 60 V HA -0.302 3.819 4.120 0.000 0.000 0.248 60 V C 2.590 178.678 176.094 -0.011 0.000 1.053 60 V CA 2.727 65.024 62.300 -0.005 0.000 1.027 60 V CB -1.112 30.636 31.823 -0.126 0.000 0.646 60 V HN 0.603 nan 8.190 nan 0.000 0.447 61 T N -0.262 114.272 114.554 -0.033 0.000 2.652 61 T HA -0.209 4.141 4.350 0.000 0.000 0.267 61 T C 1.661 176.359 174.700 -0.004 0.000 1.039 61 T CA 1.851 63.936 62.100 -0.026 0.000 1.153 61 T CB -0.393 68.457 68.868 -0.032 0.000 0.863 61 T HN 0.513 nan 8.240 nan 0.000 0.428 62 D N 0.568 120.972 120.400 0.007 0.000 2.183 62 D HA 0.016 4.656 4.640 0.000 0.000 0.203 62 D C 2.359 178.678 176.300 0.032 0.000 0.969 62 D CA 0.943 54.952 54.000 0.015 0.000 0.842 62 D CB -0.644 40.165 40.800 0.015 0.000 0.957 62 D HN 0.473 nan 8.370 nan 0.000 0.484 63 G N 1.332 110.163 108.800 0.052 0.000 2.440 63 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 63 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 63 G C 1.577 176.562 174.900 0.141 0.000 1.154 63 G CA 0.742 45.896 45.100 0.090 0.000 0.767 63 G HN 0.207 nan 8.290 nan 0.000 0.552 64 M N 0.831 120.481 119.600 0.084 0.000 2.108 64 M HA -0.026 4.454 4.480 0.000 0.000 0.261 64 M C 2.747 179.110 176.300 0.106 0.000 1.066 64 M CA 1.885 57.229 55.300 0.073 0.000 1.107 64 M CB -0.123 32.452 32.600 -0.042 0.000 1.356 64 M HN 0.284 nan 8.290 nan 0.000 0.406 65 A N -0.571 122.277 122.820 0.047 0.000 1.930 65 A HA -0.118 4.202 4.320 0.000 0.000 0.217 65 A C 2.076 179.666 177.584 0.010 0.000 1.175 65 A CA 1.990 54.041 52.037 0.023 0.000 0.627 65 A CB -0.860 18.145 19.000 0.007 0.000 0.815 65 A HN 0.617 nan 8.150 nan 0.000 0.443 66 S N -0.974 114.731 115.700 0.009 0.000 2.400 66 S HA 0.286 4.756 4.470 0.000 0.000 0.232 66 S C 1.219 175.756 174.600 -0.105 0.000 1.025 66 S CA 0.954 59.132 58.200 -0.037 0.000 0.993 66 S CB -0.704 62.475 63.200 -0.035 0.000 0.808 66 S HN 1.834 nan 8.310 nan 0.000 0.478 67 G N 0.404 109.117 108.800 -0.145 0.000 2.699 67 G HA2 -0.111 3.849 3.960 0.000 0.000 0.686 67 G HA3 -0.111 3.849 3.960 0.000 0.000 0.686 67 G C 0.061 174.426 174.900 -0.890 0.000 1.301 67 G CA -0.270 44.622 45.100 -0.347 0.000 0.816 67 G HN 0.380 nan 8.290 nan 0.000 0.595 68 L N 0.152 120.791 121.223 -0.974 0.000 2.081 68 L HA -0.016 4.324 4.340 0.000 0.000 0.212 68 L C 2.479 179.080 176.870 -0.448 0.000 1.080 68 L CA 3.209 57.498 54.840 -0.917 0.000 0.754 68 L CB -0.475 41.386 42.059 -0.330 0.000 0.893 68 L HN 0.746 nan 8.230 nan 0.000 0.433 69 D N -1.556 118.673 120.400 -0.285 0.000 2.363 69 D HA -0.124 4.516 4.640 0.000 0.000 0.220 69 D C 0.925 177.142 176.300 -0.139 0.000 0.994 69 D CA 0.408 54.312 54.000 -0.160 0.000 0.890 69 D CB -0.214 40.525 40.800 -0.102 0.000 0.906 69 D HN 0.366 nan 8.370 nan 0.000 0.530 70 K N 0.821 121.105 120.400 -0.193 0.000 2.440 70 K HA 0.061 4.381 4.320 0.000 0.000 0.206 70 K C -0.424 176.100 176.600 -0.128 0.000 1.025 70 K CA -0.360 55.850 56.287 -0.128 0.000 1.135 70 K CB 0.384 32.815 32.500 -0.116 0.000 0.856 70 K HN -0.141 nan 8.250 nan 0.000 0.502 71 D N 0.529 120.835 120.400 -0.157 0.000 2.751 71 D HA -0.214 4.426 4.640 0.000 0.000 0.233 71 D C -0.814 175.490 176.300 0.006 0.000 1.149 71 D CA 0.586 54.552 54.000 -0.057 0.000 0.682 71 D CB -1.792 39.025 40.800 0.028 0.000 1.068 71 D HN 0.261 nan 8.370 nan 0.000 0.429 72 Y N -2.465 117.812 120.300 -0.037 0.000 3.225 72 Y HA -0.267 4.284 4.550 0.000 0.000 0.211 72 Y C 0.386 176.262 175.900 -0.040 0.000 1.223 72 Y CA 0.612 58.675 58.100 -0.061 0.000 1.284 72 Y CB -1.299 37.108 38.460 -0.088 0.000 1.367 72 Y HN 0.384 nan 8.280 nan 0.000 0.566 73 L N 0.213 121.448 121.223 0.021 0.000 2.470 73 L HA 0.304 4.644 4.340 0.000 0.000 0.268 73 L C 0.108 176.958 176.870 -0.033 0.000 0.964 73 L CA -1.094 53.733 54.840 -0.022 0.000 0.839 73 L CB 2.086 44.061 42.059 -0.140 0.000 1.276 73 L HN 0.051 nan 8.230 nan 0.000 0.403 74 K N 4.268 124.662 120.400 -0.010 0.000 2.451 74 K HA 0.197 4.517 4.320 0.000 0.000 0.280 74 K C -2.299 174.293 176.600 -0.013 0.000 1.020 74 K CA -1.088 55.194 56.287 -0.007 0.000 1.008 74 K CB 0.773 33.277 32.500 0.007 0.000 0.917 74 K HN 0.173 nan 8.250 nan 0.000 0.478 75 P HA -0.025 nan 4.420 nan 0.000 0.263 75 P C -1.220 176.090 177.300 0.017 0.000 1.195 75 P CA 0.388 63.489 63.100 0.002 0.000 0.762 75 P CB 0.376 32.077 31.700 0.002 0.000 0.799 76 D N -0.021 120.399 120.400 0.034 0.000 2.708 76 D HA -0.184 4.456 4.640 0.000 0.000 0.236 76 D C -0.110 176.215 176.300 0.041 0.000 1.146 76 D CA 0.998 55.026 54.000 0.046 0.000 0.662 76 D CB -0.931 39.892 40.800 0.038 0.000 1.059 76 D HN 0.475 nan 8.370 nan 0.000 0.428 77 D N 0.468 120.890 120.400 0.038 0.000 2.371 77 D HA 0.066 4.706 4.640 0.000 0.000 0.256 77 D C 1.368 177.699 176.300 0.052 0.000 1.193 77 D CA 0.402 54.425 54.000 0.039 0.000 0.881 77 D CB 0.930 41.751 40.800 0.034 0.000 1.143 77 D HN 0.156 nan 8.370 nan 0.000 0.473 78 S N 3.995 119.723 115.700 0.047 0.000 2.447 78 S HA -0.112 4.358 4.470 0.000 0.000 0.233 78 S C 1.521 176.157 174.600 0.059 0.000 1.006 78 S CA 0.413 58.644 58.200 0.052 0.000 0.957 78 S CB 0.014 63.240 63.200 0.043 0.000 0.773 78 S HN 0.525 nan 8.310 nan 0.000 0.507 79 R N 0.707 121.243 120.500 0.061 0.000 2.307 79 R HA 0.199 4.539 4.340 0.000 0.000 0.199 79 R C -0.377 175.976 176.300 0.087 0.000 1.000 79 R CA 0.208 56.351 56.100 0.072 0.000 1.023 79 R CB -0.108 30.233 30.300 0.068 0.000 0.908 79 R HN 0.284 nan 8.270 nan 0.000 0.473 80 V N 1.993 121.956 119.914 0.081 0.000 2.334 80 V HA 0.100 4.221 4.120 0.000 0.000 0.267 80 V C 1.401 177.532 176.094 0.062 0.000 1.040 80 V CA -0.133 62.214 62.300 0.077 0.000 0.866 80 V CB 1.109 32.990 31.823 0.097 0.000 1.019 80 V HN 0.194 nan 8.190 nan 0.000 0.468 81 I N 3.235 123.809 120.570 0.006 0.000 2.315 81 I HA 0.102 4.273 4.170 0.000 0.000 0.248 81 I C 1.131 177.197 176.117 -0.085 0.000 1.117 81 I CA 1.365 62.635 61.300 -0.050 0.000 1.404 81 I CB 0.059 37.969 38.000 -0.150 0.000 1.071 81 I HN 0.725 nan 8.210 nan 0.000 0.419 82 A N -0.144 122.623 122.820 -0.089 0.000 2.586 82 A HA 0.682 5.003 4.320 0.000 0.000 0.291 82 A C -1.412 176.246 177.584 0.123 0.000 1.062 82 A CA -0.464 51.543 52.037 -0.050 0.000 0.666 82 A CB 1.089 19.948 19.000 -0.234 0.000 1.281 82 A HN 0.486 nan 8.150 nan 0.000 0.421 83 H N -1.844 117.307 119.070 0.135 0.000 3.043 83 H HA 0.671 5.227 4.556 0.000 0.000 0.317 83 H C -0.404 175.033 175.328 0.181 0.000 1.321 83 H CA -0.058 56.101 56.048 0.185 0.000 1.243 83 H CB 0.344 30.151 29.762 0.076 0.000 1.924 83 H HN 1.198 nan 8.280 nan 0.000 0.527 84 T N -0.628 114.151 114.554 0.376 0.000 2.888 84 T HA 0.529 4.879 4.350 0.000 0.000 0.283 84 T C 0.030 174.955 174.700 0.374 0.000 1.013 84 T CA -1.111 61.143 62.100 0.257 0.000 0.938 84 T CB 0.999 69.999 68.868 0.219 0.000 1.298 84 T HN 0.674 nan 8.240 nan 0.000 0.580 85 K N -0.376 120.174 120.400 0.250 0.000 2.179 85 K HA 0.508 4.828 4.320 0.000 0.000 0.238 85 K C -0.604 176.134 176.600 0.230 0.000 1.033 85 K CA -0.918 55.506 56.287 0.228 0.000 0.926 85 K CB 0.465 33.057 32.500 0.155 0.000 1.151 85 K HN 0.396 nan 8.250 nan 0.000 0.492 86 L N 2.233 123.579 121.223 0.205 0.000 2.290 86 L HA 0.317 4.657 4.340 0.000 0.000 0.284 86 L C -0.399 176.589 176.870 0.196 0.000 1.078 86 L CA -0.032 54.952 54.840 0.240 0.000 0.815 86 L CB 0.203 42.412 42.059 0.251 0.000 1.162 86 L HN 0.500 nan 8.230 nan 0.000 0.435 87 I N 1.770 122.470 120.570 0.217 0.000 2.603 87 I HA 0.890 5.061 4.170 0.000 0.000 0.300 87 I C 0.275 176.466 176.117 0.123 0.000 1.017 87 I CA -0.642 60.756 61.300 0.164 0.000 1.098 87 I CB 1.851 39.963 38.000 0.187 0.000 1.279 87 I HN 0.603 nan 8.210 nan 0.000 0.437 88 G N 2.185 110.976 108.800 -0.015 0.000 2.642 88 G HA2 0.381 4.342 3.960 0.000 0.000 0.291 88 G HA3 0.381 4.342 3.960 0.000 0.000 0.291 88 G C -0.524 174.077 174.900 -0.499 0.000 1.345 88 G CA -0.735 44.227 45.100 -0.230 0.000 1.043 88 G HN 0.798 nan 8.290 nan 0.000 0.528 89 S N -1.261 114.004 115.700 -0.725 0.000 2.561 89 S HA 0.340 4.811 4.470 0.000 0.000 0.294 89 S C 1.800 176.278 174.600 -0.202 0.000 1.294 89 S CA 1.445 59.298 58.200 -0.578 0.000 1.055 89 S CB -0.158 62.849 63.200 -0.321 0.000 0.819 89 S HN 2.353 nan 8.310 nan 0.000 0.503 90 G N 3.362 112.120 108.800 -0.069 0.000 2.302 90 G HA2 -0.264 3.697 3.960 0.000 0.000 0.263 90 G HA3 -0.264 3.697 3.960 0.000 0.000 0.263 90 G C 0.164 175.073 174.900 0.015 0.000 0.995 90 G CA 0.792 45.889 45.100 -0.005 0.000 0.622 90 G HN 0.773 nan 8.290 nan 0.000 0.538 91 E N -0.099 120.108 120.200 0.011 0.000 2.620 91 E HA 0.606 4.956 4.350 0.000 0.000 0.255 91 E C 0.221 176.866 176.600 0.076 0.000 1.346 91 E CA 0.134 56.556 56.400 0.038 0.000 1.013 91 E CB 0.685 30.405 29.700 0.034 0.000 1.131 91 E HN 0.349 nan 8.360 nan 0.000 0.608 92 K N 0.237 120.678 120.400 0.068 0.000 2.597 92 K HA 0.326 4.646 4.320 0.000 0.000 0.282 92 K C -2.256 174.376 176.600 0.053 0.000 0.975 92 K CA -0.407 55.920 56.287 0.066 0.000 0.867 92 K CB 2.018 34.541 32.500 0.038 0.000 1.465 92 K HN 0.419 nan 8.250 nan 0.000 0.417 93 D N 0.073 120.500 120.400 0.044 0.000 2.653 93 D HA 0.581 5.222 4.640 0.000 0.000 0.258 93 D C -1.731 174.562 176.300 -0.012 0.000 1.252 93 D CA -0.223 53.794 54.000 0.029 0.000 0.777 93 D CB 2.212 43.052 40.800 0.067 0.000 1.339 93 D HN 0.456 nan 8.370 nan 0.000 0.422 94 S N -0.071 115.609 115.700 -0.034 0.000 2.564 94 S HA 0.777 5.247 4.470 0.000 0.000 0.274 94 S C -1.700 172.854 174.600 -0.077 0.000 1.124 94 S CA -0.696 57.452 58.200 -0.087 0.000 0.869 94 S CB 1.953 65.090 63.200 -0.105 0.000 1.105 94 S HN 0.498 nan 8.310 nan 0.000 0.472 95 V N 1.935 121.782 119.914 -0.111 0.000 2.888 95 V HA 0.786 4.906 4.120 0.000 0.000 0.309 95 V C -1.255 174.819 176.094 -0.034 0.000 1.114 95 V CA -0.021 62.245 62.300 -0.057 0.000 0.940 95 V CB 2.275 34.083 31.823 -0.026 0.000 1.021 95 V HN 0.921 nan 8.190 nan 0.000 0.426 96 T N 7.119 121.679 114.554 0.010 0.000 2.863 96 T HA 0.821 5.171 4.350 0.000 0.000 0.285 96 T C -1.027 173.754 174.700 0.135 0.000 1.009 96 T CA -0.162 61.930 62.100 -0.013 0.000 0.989 96 T CB 1.263 70.069 68.868 -0.104 0.000 1.004 96 T HN 0.793 nan 8.240 nan 0.000 0.455 97 F N -0.743 119.200 119.950 -0.012 0.000 2.629 97 F HA 0.763 5.290 4.527 0.000 0.000 0.316 97 F C -1.091 174.726 175.800 0.029 0.000 1.081 97 F CA -1.681 56.327 58.000 0.015 0.000 0.954 97 F CB 0.502 39.527 39.000 0.041 0.000 1.337 97 F HN 0.240 nan 8.300 nan 0.000 0.474 98 D N 1.311 121.778 120.400 0.112 0.000 2.325 98 D HA 0.315 4.955 4.640 0.000 0.000 0.251 98 D C 1.118 177.451 176.300 0.055 0.000 1.196 98 D CA -0.106 53.907 54.000 0.020 0.000 0.866 98 D CB 1.747 42.579 40.800 0.053 0.000 1.101 98 D HN 0.489 nan 8.370 nan 0.000 0.476 99 V N 2.494 122.370 119.914 -0.063 0.000 2.636 99 V HA -0.291 3.829 4.120 0.000 0.000 0.258 99 V C 2.262 178.384 176.094 0.047 0.000 1.092 99 V CA 2.124 64.413 62.300 -0.018 0.000 1.110 99 V CB -0.778 31.012 31.823 -0.054 0.000 0.685 99 V HN 0.668 nan 8.190 nan 0.000 0.481 100 S N 0.162 115.889 115.700 0.046 0.000 2.399 100 S HA -0.244 4.226 4.470 0.000 0.000 0.231 100 S C 1.857 176.502 174.600 0.075 0.000 1.022 100 S CA 1.321 59.553 58.200 0.053 0.000 0.983 100 S CB -0.445 62.780 63.200 0.042 0.000 0.803 100 S HN 0.658 nan 8.310 nan 0.000 0.480 101 K N 0.789 121.249 120.400 0.100 0.000 2.211 101 K HA 0.081 4.401 4.320 0.000 0.000 0.204 101 K C 0.476 177.124 176.600 0.080 0.000 1.047 101 K CA 0.550 56.895 56.287 0.097 0.000 0.935 101 K CB -0.489 32.080 32.500 0.115 0.000 0.728 101 K HN 0.432 nan 8.250 nan 0.000 0.452 102 L N 2.033 123.288 121.223 0.053 0.000 2.395 102 L HA 0.112 4.452 4.340 0.000 0.000 0.269 102 L C 0.114 177.079 176.870 0.159 0.000 1.133 102 L CA -0.325 54.523 54.840 0.013 0.000 0.812 102 L CB 0.661 42.665 42.059 -0.092 0.000 1.125 102 L HN 0.074 nan 8.230 nan 0.000 0.452 103 K N 1.955 122.538 120.400 0.304 0.000 2.535 103 K HA 0.350 4.670 4.320 0.000 0.000 0.253 103 K C -0.575 176.137 176.600 0.187 0.000 0.953 103 K CA -0.762 55.643 56.287 0.195 0.000 0.863 103 K CB 1.844 34.434 32.500 0.149 0.000 1.111 103 K HN 0.486 nan 8.250 nan 0.000 0.431 104 E N 1.852 122.129 120.200 0.129 0.000 2.696 104 E HA -0.120 4.230 4.350 0.000 0.000 0.270 104 E C 0.820 177.460 176.600 0.066 0.000 0.958 104 E CA 2.284 58.742 56.400 0.096 0.000 0.964 104 E CB 0.096 29.833 29.700 0.061 0.000 0.948 104 E HN 0.904 nan 8.360 nan 0.000 0.472 105 G N 3.253 112.081 108.800 0.047 0.000 2.358 105 G HA2 -0.348 3.613 3.960 0.000 0.000 0.224 105 G HA3 -0.348 3.613 3.960 0.000 0.000 0.224 105 G C 0.318 175.199 174.900 -0.031 0.000 1.073 105 G CA 0.319 45.425 45.100 0.010 0.000 0.635 105 G HN 0.676 nan 8.290 nan 0.000 0.509 106 E N 0.999 121.158 120.200 -0.067 0.000 2.371 106 E HA 0.563 4.913 4.350 0.000 0.000 0.257 106 E C 0.190 176.599 176.600 -0.318 0.000 1.134 106 E CA -0.348 55.919 56.400 -0.222 0.000 0.919 106 E CB 0.330 29.824 29.700 -0.343 0.000 1.025 106 E HN 0.460 nan 8.360 nan 0.000 0.438 107 Q N 1.884 121.467 119.800 -0.362 0.000 2.303 107 Q HA 0.260 4.601 4.340 0.000 0.000 0.257 107 Q C -1.445 174.323 176.000 -0.387 0.000 0.941 107 Q CA -0.338 55.306 55.803 -0.264 0.000 0.931 107 Q CB 1.031 29.680 28.738 -0.148 0.000 1.215 107 Q HN 0.408 nan 8.270 nan 0.000 0.437 108 Y N 1.615 121.924 120.300 0.015 0.000 2.429 108 Y HA 0.490 5.040 4.550 0.000 0.000 0.342 108 Y C -0.022 175.890 175.900 0.020 0.000 1.004 108 Y CA -0.816 57.299 58.100 0.024 0.000 1.075 108 Y CB 1.453 39.936 38.460 0.037 0.000 1.214 108 Y HN 0.420 nan 8.280 nan 0.000 0.455 109 M N 4.797 124.520 119.600 0.204 0.000 2.395 109 M HA 0.389 4.869 4.480 0.000 0.000 0.307 109 M C -1.168 175.221 176.300 0.149 0.000 1.091 109 M CA -0.764 54.602 55.300 0.110 0.000 0.919 109 M CB 1.726 34.378 32.600 0.087 0.000 1.662 109 M HN 0.629 nan 8.290 nan 0.000 0.440 110 F N 1.943 121.859 119.950 -0.058 0.000 2.507 110 F HA 0.981 5.508 4.527 0.000 0.000 0.327 110 F C -1.119 174.556 175.800 -0.208 0.000 1.068 110 F CA -1.297 56.362 58.000 -0.570 0.000 0.965 110 F CB 1.216 39.630 39.000 -0.975 0.000 1.192 110 F HN 0.542 nan 8.300 nan 0.000 0.476 111 F N -0.022 119.892 119.950 -0.060 0.000 2.842 111 F HA 0.500 5.027 4.527 0.000 0.000 0.319 111 F C -1.500 174.472 175.800 0.285 0.000 1.159 111 F CA -2.000 56.111 58.000 0.184 0.000 0.902 111 F CB 0.152 39.177 39.000 0.042 0.000 1.311 111 F HN 0.871 nan 8.300 nan 0.000 0.453 112 C N 1.562 121.217 119.300 0.592 0.000 2.350 112 C HA 0.656 5.116 4.460 0.000 0.000 0.348 112 C C 1.415 176.669 174.990 0.440 0.000 1.260 112 C CA 0.661 59.957 59.018 0.464 0.000 1.966 112 C CB 0.580 28.558 27.740 0.397 0.000 2.380 112 C HN 1.081 nan 8.230 nan 0.000 0.535 113 T N 2.262 117.023 114.554 0.346 0.000 3.163 113 T HA 0.178 4.528 4.350 0.000 0.000 0.252 113 T C 0.148 174.880 174.700 0.054 0.000 1.056 113 T CA -0.235 62.021 62.100 0.260 0.000 0.947 113 T CB -0.416 68.601 68.868 0.249 0.000 1.016 113 T HN 0.639 nan 8.240 nan 0.000 0.554 114 F N 3.547 123.422 119.950 -0.124 0.000 2.529 114 F HA 0.357 4.884 4.527 0.000 0.000 0.365 114 F C -2.340 173.065 175.800 -0.658 0.000 1.102 114 F CA -2.467 55.188 58.000 -0.576 0.000 1.271 114 F CB 0.437 39.065 39.000 -0.621 0.000 1.120 114 F HN -0.043 nan 8.300 nan 0.000 0.579 115 P HA 0.084 nan 4.420 nan 0.000 0.257 115 P C 0.451 177.661 177.300 -0.150 0.000 1.162 115 P CA 1.963 64.721 63.100 -0.571 0.000 0.762 115 P CB 0.133 31.402 31.700 -0.718 0.000 0.753 116 G N 2.650 111.430 108.800 -0.034 0.000 2.284 116 G HA2 -0.348 3.612 3.960 0.000 0.000 0.247 116 G HA3 -0.348 3.612 3.960 0.000 0.000 0.247 116 G C 1.110 176.150 174.900 0.233 0.000 1.012 116 G CA 0.311 45.473 45.100 0.103 0.000 0.618 116 G HN 0.667 nan 8.290 nan 0.000 0.521 117 H N 1.165 120.299 119.070 0.106 0.000 2.462 117 H HA 0.013 4.569 4.556 0.000 0.000 0.292 117 H C 2.938 178.292 175.328 0.043 0.000 1.049 117 H CA 1.312 57.401 56.048 0.070 0.000 1.334 117 H CB 0.111 29.940 29.762 0.112 0.000 1.404 117 H HN 0.651 nan 8.280 nan 0.000 0.544 118 S N 1.112 116.920 115.700 0.181 0.000 2.419 118 S HA -0.180 4.290 4.470 0.000 0.000 0.235 118 S C 2.376 177.002 174.600 0.043 0.000 1.019 118 S CA 0.669 58.934 58.200 0.109 0.000 0.982 118 S CB -0.293 62.913 63.200 0.010 0.000 0.789 118 S HN 0.459 nan 8.310 nan 0.000 0.490 119 A N 1.494 124.337 122.820 0.038 0.000 1.917 119 A HA 0.057 4.377 4.320 0.000 0.000 0.219 119 A C 2.302 179.888 177.584 0.002 0.000 1.182 119 A CA 1.700 53.743 52.037 0.009 0.000 0.633 119 A CB -0.577 18.433 19.000 0.017 0.000 0.819 119 A HN 0.585 nan 8.150 nan 0.000 0.448 120 L N -2.259 118.965 121.223 0.003 0.000 2.577 120 L HA 0.272 4.612 4.340 0.000 0.000 0.225 120 L C 0.578 177.448 176.870 0.000 0.000 1.053 120 L CA 0.006 54.836 54.840 -0.017 0.000 0.866 120 L CB 0.131 42.157 42.059 -0.056 0.000 1.132 120 L HN 0.291 nan 8.230 nan 0.000 0.486 121 M N 2.997 122.597 119.600 -0.001 0.000 2.923 121 M HA 0.181 4.661 4.480 0.000 0.000 0.311 121 M C -0.652 175.857 176.300 0.348 0.000 1.376 121 M CA 0.252 55.585 55.300 0.055 0.000 1.468 121 M CB -0.035 32.367 32.600 -0.330 0.000 1.151 121 M HN -0.028 nan 8.290 nan 0.000 0.517 122 K N 1.170 121.727 120.400 0.262 0.000 2.575 122 K HA 0.883 5.203 4.320 0.000 0.000 0.279 122 K C -1.343 175.055 176.600 -0.337 0.000 0.969 122 K CA -0.637 55.669 56.287 0.031 0.000 0.868 122 K CB 1.827 34.334 32.500 0.012 0.000 1.457 122 K HN 0.479 nan 8.250 nan 0.000 0.426 123 G N -0.055 108.129 108.800 -1.025 0.000 2.645 123 G HA2 0.563 4.523 3.960 0.000 0.000 0.292 123 G HA3 0.563 4.523 3.960 0.000 0.000 0.292 123 G C -1.457 172.912 174.900 -0.884 0.000 1.415 123 G CA -0.447 44.027 45.100 -1.043 0.000 0.785 123 G HN 0.867 nan 8.290 nan 0.000 0.483 124 T N -1.665 112.697 114.554 -0.320 0.000 2.824 124 T HA 0.681 5.032 4.350 0.000 0.000 0.280 124 T C -0.522 174.303 174.700 0.207 0.000 0.995 124 T CA -0.612 61.462 62.100 -0.044 0.000 1.009 124 T CB 1.774 70.642 68.868 0.000 0.000 0.955 124 T HN 0.744 nan 8.240 nan 0.000 0.452 125 L N 2.840 124.224 121.223 0.268 0.000 2.298 125 L HA 0.607 4.947 4.340 0.000 0.000 0.284 125 L C -0.666 176.331 176.870 0.212 0.000 1.013 125 L CA -0.245 54.769 54.840 0.289 0.000 0.824 125 L CB 1.380 43.629 42.059 0.317 0.000 1.221 125 L HN 0.861 nan 8.230 nan 0.000 0.418 126 T N 5.634 120.268 114.554 0.134 0.000 2.855 126 T HA 0.349 4.699 4.350 0.000 0.000 0.281 126 T C -0.623 174.111 174.700 0.057 0.000 1.007 126 T CA -0.455 61.713 62.100 0.114 0.000 1.009 126 T CB 1.834 70.749 68.868 0.079 0.000 0.983 126 T HN 0.392 nan 8.240 nan 0.000 0.455 127 L N 5.130 126.404 121.223 0.085 0.000 2.288 127 L HA 0.456 4.797 4.340 0.000 0.000 0.283 127 L C 0.235 177.125 176.870 0.034 0.000 1.072 127 L CA -0.299 54.565 54.840 0.040 0.000 0.862 127 L CB -0.294 41.817 42.059 0.087 0.000 1.245 127 L HN 0.770 nan 8.230 nan 0.000 0.432 128 K N 0.000 120.407 120.400 0.011 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.296 56.287 0.015 0.000 0.838 128 K CB 0.000 32.509 32.500 0.015 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543