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 1knz_1_D DATA FIRST_RESID 2 DATA SEQUENCE GSMESTQQMA VSIINSSFEA AVVAATSALE NMGIEYDYQD IYSRVKNKFD DATA SEQUENCE FVMDDSGVKN NPIGKAITID QALNXXXXXX XXXXXXXXDT SRPAKLDEDV DATA SEQUENCE NKLRMMLSSK GIDQKMRVLN ACFSVKRIPG KSSSIIKCTK LMRDKLERGE DATA SEQUENCE VE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.902 174.900 0.003 0.000 0.946 2 G CA 0.000 45.102 45.100 0.003 0.000 0.502 3 S N -0.618 115.084 115.700 0.003 0.000 2.603 3 S HA 0.222 4.692 4.470 0.000 0.000 0.232 3 S C 1.792 176.394 174.600 0.003 0.000 1.016 3 S CA -0.232 57.970 58.200 0.003 0.000 0.976 3 S CB -0.188 63.014 63.200 0.003 0.000 0.921 3 S HN 0.180 nan 8.310 nan 0.000 0.516 4 M N 1.577 121.179 119.600 0.003 0.000 2.771 4 M HA 0.051 4.531 4.480 0.000 0.000 0.246 4 M C 0.525 176.826 176.300 0.003 0.000 1.054 4 M CA 1.066 56.367 55.300 0.002 0.000 1.068 4 M CB -0.551 32.050 32.600 0.002 0.000 1.452 4 M HN 0.451 nan 8.290 nan 0.000 0.549 5 E N -1.240 118.963 120.200 0.004 0.000 2.759 5 E HA 0.053 4.404 4.350 0.000 0.000 0.220 5 E C 1.476 178.079 176.600 0.006 0.000 0.974 5 E CA 0.197 56.599 56.400 0.004 0.000 1.148 5 E CB 0.425 30.128 29.700 0.005 0.000 1.059 5 E HN 0.428 nan 8.360 nan 0.000 0.493 6 S N 0.840 116.544 115.700 0.005 0.000 2.378 6 S HA -0.286 4.185 4.470 0.000 0.000 0.229 6 S C 2.046 176.650 174.600 0.007 0.000 1.052 6 S CA 2.185 60.389 58.200 0.006 0.000 1.084 6 S CB -0.890 62.313 63.200 0.005 0.000 0.950 6 S HN 0.167 nan 8.310 nan 0.000 0.440 7 T N 1.932 116.490 114.554 0.006 0.000 2.746 7 T HA -0.140 4.210 4.350 0.000 0.000 0.267 7 T C 2.011 176.715 174.700 0.008 0.000 1.039 7 T CA 1.531 63.635 62.100 0.007 0.000 1.142 7 T CB -0.532 68.338 68.868 0.005 0.000 0.866 7 T HN 0.686 nan 8.240 nan 0.000 0.444 8 Q N 0.840 120.644 119.800 0.007 0.000 2.124 8 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 8 Q C 2.337 178.344 176.000 0.012 0.000 0.977 8 Q CA 1.298 57.106 55.803 0.008 0.000 0.850 8 Q CB -0.128 28.613 28.738 0.006 0.000 0.901 8 Q HN 0.604 nan 8.270 nan 0.000 0.429 9 Q N -0.127 119.680 119.800 0.012 0.000 2.020 9 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 9 Q C 2.204 178.215 176.000 0.018 0.000 0.982 9 Q CA 1.612 57.424 55.803 0.015 0.000 0.838 9 Q CB -0.269 28.477 28.738 0.013 0.000 0.899 9 Q HN 0.479 nan 8.270 nan 0.000 0.423 10 M N 0.652 120.261 119.600 0.016 0.000 2.108 10 M HA -0.164 4.316 4.480 0.000 0.000 0.261 10 M C 2.081 178.394 176.300 0.022 0.000 1.066 10 M CA 1.963 57.274 55.300 0.018 0.000 1.107 10 M CB -0.441 32.168 32.600 0.014 0.000 1.356 10 M HN 0.227 nan 8.290 nan 0.000 0.406 11 A N -0.146 122.685 122.820 0.019 0.000 1.908 11 A HA -0.126 4.194 4.320 0.000 0.000 0.218 11 A C 2.126 179.728 177.584 0.031 0.000 1.181 11 A CA 1.987 54.036 52.037 0.021 0.000 0.627 11 A CB -1.166 17.843 19.000 0.015 0.000 0.818 11 A HN 0.429 nan 8.150 nan 0.000 0.445 12 V N 1.061 120.994 119.914 0.031 0.000 2.626 12 V HA -0.203 3.917 4.120 0.000 0.000 0.252 12 V C 2.842 178.969 176.094 0.055 0.000 1.067 12 V CA 2.096 64.421 62.300 0.041 0.000 1.081 12 V CB -0.731 31.112 31.823 0.033 0.000 0.686 12 V HN 0.838 nan 8.190 nan 0.000 0.468 13 S N -0.387 115.342 115.700 0.047 0.000 2.474 13 S HA -0.062 4.408 4.470 0.000 0.000 0.235 13 S C 1.823 176.459 174.600 0.061 0.000 0.997 13 S CA 1.098 59.329 58.200 0.051 0.000 0.949 13 S CB -0.504 62.719 63.200 0.038 0.000 0.766 13 S HN 0.578 nan 8.310 nan 0.000 0.517 14 I N 0.319 120.926 120.570 0.063 0.000 2.233 14 I HA -0.070 4.100 4.170 0.000 0.000 0.243 14 I C 2.086 178.275 176.117 0.121 0.000 1.093 14 I CA 0.891 62.235 61.300 0.074 0.000 1.380 14 I CB -0.288 37.748 38.000 0.059 0.000 1.067 14 I HN 0.263 nan 8.210 nan 0.000 0.413 15 I N 1.041 121.695 120.570 0.140 0.000 2.163 15 I HA -0.254 3.916 4.170 0.000 0.000 0.240 15 I C 2.188 178.454 176.117 0.249 0.000 1.081 15 I CA 1.519 62.969 61.300 0.251 0.000 1.353 15 I CB -0.807 37.310 38.000 0.195 0.000 1.054 15 I HN 0.214 nan 8.210 nan 0.000 0.407 16 N N -0.053 118.737 118.700 0.149 0.000 2.142 16 N HA -0.108 4.632 4.740 0.000 0.000 0.186 16 N C 2.013 177.589 175.510 0.110 0.000 1.023 16 N CA 1.438 54.567 53.050 0.131 0.000 0.852 16 N CB -0.475 38.072 38.487 0.100 0.000 0.998 16 N HN 0.226 nan 8.380 nan 0.000 0.424 17 S N 0.482 116.225 115.700 0.072 0.000 2.383 17 S HA -0.008 4.462 4.470 0.000 0.000 0.227 17 S C 2.139 176.731 174.600 -0.012 0.000 1.026 17 S CA 0.726 58.944 58.200 0.030 0.000 0.981 17 S CB -0.121 63.096 63.200 0.029 0.000 0.818 17 S HN 0.298 nan 8.310 nan 0.000 0.472 18 S N 1.319 117.030 115.700 0.018 0.000 2.368 18 S HA -0.086 4.384 4.470 0.000 0.000 0.225 18 S C 1.547 176.015 174.600 -0.220 0.000 1.030 18 S CA 1.212 59.403 58.200 -0.015 0.000 0.999 18 S CB -0.461 62.830 63.200 0.152 0.000 0.844 18 S HN 0.619 nan 8.310 nan 0.000 0.459 19 F N 2.766 122.396 119.950 -0.532 0.000 2.134 19 F HA -0.096 4.431 4.527 0.000 0.000 0.299 19 F C 2.198 177.731 175.800 -0.445 0.000 1.097 19 F CA 1.366 58.865 58.000 -0.835 0.000 1.264 19 F CB -0.273 38.225 39.000 -0.836 0.000 1.001 19 F HN 0.053 nan 8.300 nan 0.000 0.479 20 E N 0.626 120.556 120.200 -0.450 0.000 2.150 20 E HA -0.110 4.240 4.350 0.000 0.000 0.193 20 E C 2.417 178.815 176.600 -0.337 0.000 0.985 20 E CA 1.019 57.172 56.400 -0.413 0.000 0.814 20 E CB -0.724 28.912 29.700 -0.107 0.000 0.752 20 E HN 0.512 nan 8.360 nan 0.000 0.466 21 A N 1.388 124.057 122.820 -0.252 0.000 1.969 21 A HA -0.029 4.291 4.320 0.000 0.000 0.218 21 A C 2.389 179.838 177.584 -0.225 0.000 1.169 21 A CA 1.710 53.641 52.037 -0.177 0.000 0.635 21 A CB -0.390 18.545 19.000 -0.109 0.000 0.810 21 A HN 0.254 nan 8.150 nan 0.000 0.445 22 A N -0.438 122.183 122.820 -0.332 0.000 1.873 22 A HA 0.015 4.335 4.320 0.000 0.000 0.215 22 A C 2.215 179.577 177.584 -0.370 0.000 1.186 22 A CA 1.714 53.556 52.037 -0.325 0.000 0.616 22 A CB -1.004 17.772 19.000 -0.372 0.000 0.823 22 A HN 0.371 nan 8.150 nan 0.000 0.442 23 V N -0.172 119.406 119.914 -0.559 0.000 2.287 23 V HA -0.264 3.856 4.120 0.000 0.000 0.248 23 V C 2.596 178.541 176.094 -0.248 0.000 1.053 23 V CA 2.119 64.135 62.300 -0.473 0.000 1.027 23 V CB -0.918 30.570 31.823 -0.560 0.000 0.646 23 V HN 0.373 nan 8.190 nan 0.000 0.447 24 V N 0.227 120.031 119.914 -0.183 0.000 2.255 24 V HA -0.292 3.828 4.120 0.000 0.000 0.247 24 V C 2.714 178.751 176.094 -0.095 0.000 1.051 24 V CA 2.152 64.402 62.300 -0.083 0.000 1.018 24 V CB -1.275 30.509 31.823 -0.066 0.000 0.641 24 V HN 0.569 nan 8.190 nan 0.000 0.445 25 A N 0.101 122.849 122.820 -0.120 0.000 1.851 25 A HA -0.205 4.115 4.320 0.000 0.000 0.216 25 A C 2.455 179.967 177.584 -0.120 0.000 1.195 25 A CA 2.667 54.643 52.037 -0.102 0.000 0.622 25 A CB -1.096 17.845 19.000 -0.098 0.000 0.831 25 A HN 0.601 nan 8.150 nan 0.000 0.444 26 A N -0.457 122.266 122.820 -0.163 0.000 1.851 26 A HA -0.152 4.168 4.320 0.000 0.000 0.216 26 A C 2.507 179.927 177.584 -0.274 0.000 1.195 26 A CA 3.135 55.056 52.037 -0.194 0.000 0.622 26 A CB -1.668 17.203 19.000 -0.214 0.000 0.831 26 A HN 0.879 nan 8.150 nan 0.000 0.444 27 T N -2.960 111.400 114.554 -0.325 0.000 2.746 27 T HA -0.164 4.186 4.350 0.000 0.000 0.267 27 T C 2.079 176.624 174.700 -0.259 0.000 1.039 27 T CA 2.008 63.799 62.100 -0.515 0.000 1.142 27 T CB -0.741 67.995 68.868 -0.220 0.000 0.866 27 T HN 0.343 nan 8.240 nan 0.000 0.444 28 S N 1.280 116.921 115.700 -0.098 0.000 2.368 28 S HA 0.043 4.514 4.470 0.000 0.000 0.225 28 S C 2.462 177.049 174.600 -0.022 0.000 1.030 28 S CA 1.214 59.404 58.200 -0.017 0.000 0.999 28 S CB -0.942 62.249 63.200 -0.014 0.000 0.844 28 S HN 0.746 nan 8.310 nan 0.000 0.459 29 A N 1.369 124.153 122.820 -0.061 0.000 1.902 29 A HA 0.039 4.359 4.320 0.000 0.000 0.217 29 A C 2.154 179.723 177.584 -0.025 0.000 1.181 29 A CA 1.419 53.431 52.037 -0.042 0.000 0.623 29 A CB -0.785 18.180 19.000 -0.058 0.000 0.818 29 A HN 0.570 nan 8.150 nan 0.000 0.443 30 L N -0.943 120.243 121.223 -0.061 0.000 2.141 30 L HA -0.172 4.168 4.340 0.000 0.000 0.209 30 L C 2.598 179.542 176.870 0.124 0.000 1.094 30 L CA 1.658 56.501 54.840 0.004 0.000 0.763 30 L CB -0.494 41.518 42.059 -0.078 0.000 0.908 30 L HN 0.564 nan 8.230 nan 0.000 0.437 31 E N 0.538 120.835 120.200 0.162 0.000 2.077 31 E HA -0.213 4.137 4.350 0.000 0.000 0.193 31 E C 1.780 178.443 176.600 0.104 0.000 0.989 31 E CA 1.199 57.726 56.400 0.212 0.000 0.800 31 E CB 0.151 29.990 29.700 0.232 0.000 0.746 31 E HN 0.436 nan 8.360 nan 0.000 0.452 32 N N -0.028 118.711 118.700 0.065 0.000 2.453 32 N HA -0.093 4.647 4.740 0.000 0.000 0.183 32 N C 1.380 176.912 175.510 0.036 0.000 1.041 32 N CA 0.903 53.978 53.050 0.040 0.000 0.900 32 N CB -0.026 38.475 38.487 0.024 0.000 0.961 32 N HN 0.310 nan 8.380 nan 0.000 0.443 33 M N -1.112 118.514 119.600 0.042 0.000 2.556 33 M HA 0.125 4.605 4.480 0.000 0.000 0.245 33 M C 1.081 177.407 176.300 0.043 0.000 1.128 33 M CA 0.423 55.744 55.300 0.035 0.000 1.069 33 M CB 0.294 32.913 32.600 0.032 0.000 1.469 33 M HN 0.247 nan 8.290 nan 0.000 0.494 34 G N 1.258 110.092 108.800 0.057 0.000 2.179 34 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 34 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 34 G C 0.028 174.964 174.900 0.060 0.000 0.977 34 G CA -0.295 44.835 45.100 0.050 0.000 0.641 34 G HN 0.346 nan 8.290 nan 0.000 0.533 35 I N 2.456 123.077 120.570 0.084 0.000 2.533 35 I HA 0.519 4.689 4.170 0.000 0.000 0.284 35 I C 1.008 177.209 176.117 0.140 0.000 1.109 35 I CA 0.577 61.935 61.300 0.097 0.000 1.412 35 I CB 0.384 38.443 38.000 0.098 0.000 1.396 35 I HN 0.459 nan 8.210 nan 0.000 0.543 36 E N 7.050 127.289 120.200 0.066 0.000 2.373 36 E HA 0.418 4.768 4.350 0.000 0.000 0.267 36 E C -0.855 175.786 176.600 0.069 0.000 1.032 36 E CA -0.086 56.307 56.400 -0.011 0.000 0.889 36 E CB 0.493 30.171 29.700 -0.036 0.000 0.984 36 E HN 0.573 nan 8.360 nan 0.000 0.425 37 Y N -1.661 118.657 120.300 0.030 0.000 2.670 37 Y HA 0.614 5.164 4.550 0.000 0.000 0.334 37 Y C -1.136 174.794 175.900 0.049 0.000 1.185 37 Y CA -1.823 56.296 58.100 0.032 0.000 1.053 37 Y CB 1.397 39.874 38.460 0.029 0.000 1.298 37 Y HN 0.444 nan 8.280 nan 0.000 0.459 38 D N 0.538 121.102 120.400 0.273 0.000 2.381 38 D HA 0.166 4.806 4.640 0.000 0.000 0.235 38 D C 0.234 176.754 176.300 0.367 0.000 1.068 38 D CA -0.584 53.535 54.000 0.198 0.000 0.832 38 D CB 0.778 41.649 40.800 0.118 0.000 1.101 38 D HN 0.605 nan 8.370 nan 0.000 0.515 39 Y N 3.540 124.007 120.300 0.279 0.000 2.069 39 Y HA -0.304 4.246 4.550 0.000 0.000 0.278 39 Y C 2.487 178.506 175.900 0.199 0.000 1.175 39 Y CA 3.276 61.554 58.100 0.297 0.000 1.134 39 Y CB -0.563 38.016 38.460 0.197 0.000 0.965 39 Y HN 0.590 nan 8.280 nan 0.000 0.498 40 Q N 0.059 119.974 119.800 0.192 0.000 2.181 40 Q HA -0.242 4.098 4.340 0.000 0.000 0.205 40 Q C 1.840 177.886 176.000 0.077 0.000 0.980 40 Q CA 2.087 57.936 55.803 0.076 0.000 0.862 40 Q CB -1.343 27.439 28.738 0.073 0.000 0.905 40 Q HN 0.785 nan 8.270 nan 0.000 0.429 41 D N -0.591 119.860 120.400 0.085 0.000 2.091 41 D HA -0.108 4.532 4.640 0.000 0.000 0.199 41 D C 1.747 178.071 176.300 0.040 0.000 0.980 41 D CA 1.353 55.397 54.000 0.073 0.000 0.831 41 D CB 0.024 40.873 40.800 0.081 0.000 0.987 41 D HN 0.411 nan 8.370 nan 0.000 0.460 42 I N 0.438 121.005 120.570 -0.005 0.000 2.226 42 I HA -0.226 3.945 4.170 0.000 0.000 0.245 42 I C 2.159 178.206 176.117 -0.117 0.000 1.100 42 I CA 1.153 62.391 61.300 -0.102 0.000 1.374 42 I CB -1.521 36.339 38.000 -0.234 0.000 1.057 42 I HN 0.259 nan 8.210 nan 0.000 0.413 43 Y N 1.510 121.622 120.300 -0.313 0.000 2.097 43 Y HA -0.327 4.223 4.550 0.000 0.000 0.282 43 Y C 3.119 179.013 175.900 -0.011 0.000 1.152 43 Y CA 2.412 60.360 58.100 -0.254 0.000 1.136 43 Y CB -0.195 38.075 38.460 -0.317 0.000 0.975 43 Y HN 0.097 nan 8.280 nan 0.000 0.498 44 S N -0.233 115.631 115.700 0.273 0.000 2.399 44 S HA -0.181 4.289 4.470 0.000 0.000 0.231 44 S C 2.012 176.674 174.600 0.105 0.000 1.022 44 S CA 1.451 59.777 58.200 0.210 0.000 0.983 44 S CB -0.258 63.037 63.200 0.158 0.000 0.803 44 S HN 0.529 nan 8.310 nan 0.000 0.480 45 R N 0.019 120.552 120.500 0.055 0.000 2.073 45 R HA 0.025 4.365 4.340 0.000 0.000 0.229 45 R C 2.263 178.583 176.300 0.034 0.000 1.120 45 R CA 1.409 57.526 56.100 0.029 0.000 0.967 45 R CB -0.500 29.800 30.300 0.000 0.000 0.862 45 R HN 0.296 nan 8.270 nan 0.000 0.436 46 V N 1.486 121.401 119.914 0.001 0.000 2.295 46 V HA -0.275 3.845 4.120 0.000 0.000 0.246 46 V C 2.330 178.529 176.094 0.174 0.000 1.049 46 V CA 1.783 64.093 62.300 0.017 0.000 1.024 46 V CB -0.439 31.283 31.823 -0.167 0.000 0.648 46 V HN 0.286 nan 8.190 nan 0.000 0.447 47 K N 0.147 120.670 120.400 0.204 0.000 2.032 47 K HA -0.215 4.106 4.320 0.000 0.000 0.209 47 K C 2.144 178.841 176.600 0.161 0.000 1.048 47 K CA 1.744 58.133 56.287 0.169 0.000 0.927 47 K CB -0.231 32.282 32.500 0.021 0.000 0.712 47 K HN 0.454 nan 8.250 nan 0.000 0.441 48 N N 0.819 119.594 118.700 0.125 0.000 2.069 48 N HA -0.205 4.535 4.740 0.000 0.000 0.191 48 N C 1.771 177.365 175.510 0.141 0.000 1.031 48 N CA 1.403 54.518 53.050 0.109 0.000 0.852 48 N CB -0.152 38.374 38.487 0.065 0.000 1.018 48 N HN 0.124 nan 8.380 nan 0.000 0.423 49 K N 0.961 121.445 120.400 0.139 0.000 2.001 49 K HA -0.066 4.254 4.320 0.000 0.000 0.208 49 K C 1.976 178.716 176.600 0.233 0.000 1.048 49 K CA 0.980 57.358 56.287 0.151 0.000 0.932 49 K CB -0.953 31.614 32.500 0.112 0.000 0.715 49 K HN 0.064 nan 8.250 nan 0.000 0.437 50 F N 1.637 121.645 119.950 0.096 0.000 2.095 50 F HA -0.202 4.325 4.527 0.000 0.000 0.298 50 F C 1.528 177.370 175.800 0.071 0.000 1.104 50 F CA 2.189 60.245 58.000 0.093 0.000 1.232 50 F CB -0.434 38.648 39.000 0.136 0.000 0.987 50 F HN 0.157 nan 8.300 nan 0.000 0.475 51 D N -0.252 120.275 120.400 0.211 0.000 2.149 51 D HA -0.224 4.416 4.640 0.000 0.000 0.198 51 D C 2.017 178.317 176.300 0.001 0.000 0.990 51 D CA 1.474 55.506 54.000 0.053 0.000 0.839 51 D CB -0.675 40.177 40.800 0.087 0.000 0.948 51 D HN 0.385 nan 8.370 nan 0.000 0.460 52 F N 0.810 120.733 119.950 -0.044 0.000 2.102 52 F HA -0.191 4.336 4.527 0.000 0.000 0.298 52 F C 2.109 177.856 175.800 -0.088 0.000 1.105 52 F CA 1.051 59.021 58.000 -0.051 0.000 1.239 52 F CB -0.214 38.773 39.000 -0.022 0.000 0.991 52 F HN -0.193 nan 8.300 nan 0.000 0.474 53 V N 0.536 120.459 119.914 0.015 0.000 2.270 53 V HA -0.338 3.782 4.120 0.000 0.000 0.245 53 V C 2.839 178.777 176.094 -0.260 0.000 1.043 53 V CA 2.722 64.958 62.300 -0.107 0.000 1.014 53 V CB -1.175 30.640 31.823 -0.013 0.000 0.645 53 V HN 0.505 nan 8.190 nan 0.000 0.447 54 M N -0.082 119.295 119.600 -0.371 0.000 2.394 54 M HA 0.107 4.587 4.480 0.000 0.000 0.266 54 M C 1.500 177.632 176.300 -0.279 0.000 1.098 54 M CA 2.104 57.183 55.300 -0.368 0.000 1.149 54 M CB -0.808 31.448 32.600 -0.573 0.000 1.369 54 M HN 0.448 nan 8.290 nan 0.000 0.450 55 D N 1.162 121.400 120.400 -0.271 0.000 3.072 55 D HA 0.427 5.067 4.640 0.000 0.000 0.250 55 D C -0.269 175.898 176.300 -0.221 0.000 1.304 55 D CA 1.236 55.118 54.000 -0.196 0.000 0.861 55 D CB -0.758 39.958 40.800 -0.140 0.000 1.062 55 D HN 0.652 nan 8.370 nan 0.000 0.481 56 D N -0.572 119.663 120.400 -0.274 0.000 3.706 56 D HA 0.222 4.862 4.640 0.000 0.000 0.189 56 D C 0.463 176.562 176.300 -0.335 0.000 1.335 56 D CA 0.235 54.039 54.000 -0.327 0.000 1.472 56 D CB -1.058 39.436 40.800 -0.510 0.000 1.083 56 D HN 0.273 nan 8.370 nan 0.000 0.828 57 S N -2.319 113.249 115.700 -0.220 0.000 2.518 57 S HA 0.445 4.915 4.470 0.000 0.000 0.174 57 S C 1.929 176.455 174.600 -0.123 0.000 0.802 57 S CA 1.410 59.509 58.200 -0.170 0.000 1.700 57 S CB -0.350 62.745 63.200 -0.176 0.000 1.216 57 S HN 2.210 nan 8.310 nan 0.000 0.574 58 G N 0.970 109.695 108.800 -0.125 0.000 2.157 58 G HA2 -0.214 3.746 3.960 0.000 0.000 0.239 58 G HA3 -0.214 3.746 3.960 0.000 0.000 0.239 58 G C 0.092 174.940 174.900 -0.088 0.000 0.982 58 G CA -0.034 45.009 45.100 -0.094 0.000 0.650 58 G HN 1.323 nan 8.290 nan 0.000 0.527 59 V N 1.025 120.873 119.914 -0.109 0.000 2.056 59 V HA 0.605 4.725 4.120 0.000 0.000 0.267 59 V C 0.951 176.982 176.094 -0.104 0.000 1.535 59 V CA 1.619 63.860 62.300 -0.099 0.000 1.475 59 V CB 0.320 32.076 31.823 -0.112 0.000 1.441 59 V HN 0.637 nan 8.190 nan 0.000 0.500 60 K N 1.768 122.122 120.400 -0.077 0.000 2.163 60 K HA -0.070 4.250 4.320 0.000 0.000 0.139 60 K C 1.434 178.007 176.600 -0.044 0.000 2.374 60 K CA 0.705 56.956 56.287 -0.059 0.000 1.245 60 K CB -0.437 32.016 32.500 -0.078 0.000 2.645 60 K HN 0.374 nan 8.250 nan 0.000 0.442 61 N N 1.483 120.151 118.700 -0.054 0.000 2.120 61 N HA -0.155 4.586 4.740 0.000 0.000 0.188 61 N C 1.607 177.097 175.510 -0.034 0.000 1.024 61 N CA 2.047 55.071 53.050 -0.043 0.000 0.852 61 N CB -0.095 38.362 38.487 -0.050 0.000 1.003 61 N HN 0.279 nan 8.380 nan 0.000 0.424 62 N N 0.147 118.824 118.700 -0.038 0.000 2.080 62 N HA -0.027 4.713 4.740 0.000 0.000 0.189 62 N C -0.993 174.504 175.510 -0.022 0.000 1.036 62 N CA 1.337 54.369 53.050 -0.030 0.000 0.846 62 N CB -1.117 37.349 38.487 -0.034 0.000 1.015 62 N HN 0.228 nan 8.380 nan 0.000 0.423 63 P HA -0.077 nan 4.420 nan 0.000 0.215 63 P C 1.654 178.950 177.300 -0.007 0.000 1.157 63 P CA 0.902 63.996 63.100 -0.011 0.000 0.868 63 P CB 0.041 31.737 31.700 -0.007 0.000 0.788 64 I N -0.689 119.875 120.570 -0.009 0.000 2.226 64 I HA -0.149 4.021 4.170 0.000 0.000 0.245 64 I C 2.409 178.522 176.117 -0.007 0.000 1.100 64 I CA 2.104 63.400 61.300 -0.006 0.000 1.374 64 I CB -2.128 35.867 38.000 -0.009 0.000 1.057 64 I HN 0.029 nan 8.210 nan 0.000 0.413 65 G N 1.229 110.022 108.800 -0.012 0.000 2.446 65 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 65 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 65 G C 1.802 176.697 174.900 -0.008 0.000 1.168 65 G CA 0.651 45.745 45.100 -0.011 0.000 0.771 65 G HN 0.365 nan 8.290 nan 0.000 0.551 66 K N 0.661 121.056 120.400 -0.008 0.000 2.026 66 K HA 0.024 4.344 4.320 0.000 0.000 0.208 66 K C 2.957 179.555 176.600 -0.003 0.000 1.048 66 K CA 1.056 57.339 56.287 -0.005 0.000 0.929 66 K CB -0.290 32.207 32.500 -0.005 0.000 0.713 66 K HN 0.268 nan 8.250 nan 0.000 0.439 67 A N 1.502 124.321 122.820 -0.002 0.000 1.940 67 A HA -0.150 4.170 4.320 0.000 0.000 0.219 67 A C 2.115 179.699 177.584 0.000 0.000 1.176 67 A CA 1.334 53.371 52.037 0.001 0.000 0.631 67 A CB -0.603 18.399 19.000 0.003 0.000 0.814 67 A HN 0.200 nan 8.150 nan 0.000 0.446 68 I N -0.855 119.714 120.570 -0.002 0.000 2.439 68 I HA -0.171 3.999 4.170 0.000 0.000 0.251 68 I C 2.443 178.558 176.117 -0.002 0.000 1.139 68 I CA 1.468 62.766 61.300 -0.002 0.000 1.438 68 I CB -0.408 37.590 38.000 -0.003 0.000 1.085 68 I HN 0.226 nan 8.210 nan 0.000 0.427 69 T N 1.065 115.618 114.554 -0.003 0.000 2.821 69 T HA -0.071 4.279 4.350 0.000 0.000 0.267 69 T C 1.901 176.600 174.700 -0.002 0.000 1.046 69 T CA 1.270 63.368 62.100 -0.003 0.000 1.139 69 T CB -0.119 68.746 68.868 -0.004 0.000 0.871 69 T HN 0.236 nan 8.240 nan 0.000 0.454 70 I N 0.930 121.500 120.570 -0.001 0.000 2.286 70 I HA -0.129 4.041 4.170 0.000 0.000 0.245 70 I C 2.346 178.463 176.117 0.000 0.000 1.104 70 I CA 1.049 62.349 61.300 -0.000 0.000 1.397 70 I CB -0.283 37.718 38.000 0.001 0.000 1.072 70 I HN 0.120 nan 8.210 nan 0.000 0.417 71 D N 0.614 121.015 120.400 0.001 0.000 2.149 71 D HA -0.193 4.447 4.640 0.000 0.000 0.198 71 D C 2.241 178.541 176.300 0.000 0.000 0.990 71 D CA 1.208 55.209 54.000 0.001 0.000 0.839 71 D CB -0.151 40.650 40.800 0.001 0.000 0.948 71 D HN 0.456 nan 8.370 nan 0.000 0.460 72 Q N 0.307 120.107 119.800 -0.000 0.000 2.020 72 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 72 Q C 2.311 178.310 176.000 -0.001 0.000 0.982 72 Q CA 1.324 57.127 55.803 -0.001 0.000 0.838 72 Q CB -0.156 28.581 28.738 -0.001 0.000 0.899 72 Q HN 0.198 nan 8.270 nan 0.000 0.423 73 A N 1.250 124.070 122.820 -0.001 0.000 1.883 73 A HA -0.193 4.127 4.320 0.000 0.000 0.217 73 A C 2.143 179.727 177.584 -0.000 0.000 1.186 73 A CA 1.315 53.352 52.037 -0.000 0.000 0.624 73 A CB -0.855 18.145 19.000 -0.001 0.000 0.822 73 A HN 0.286 nan 8.150 nan 0.000 0.444 74 L N -0.359 120.865 121.223 0.000 0.000 2.046 74 L HA -0.146 4.194 4.340 0.000 0.000 0.208 74 L C 0.987 177.857 176.870 0.001 0.000 1.077 74 L CA 0.528 55.368 54.840 0.001 0.000 0.747 74 L CB -0.807 41.253 42.059 0.001 0.000 0.896 74 L HN 0.381 nan 8.230 nan 0.000 0.432 91 T N -1.111 113.446 114.554 0.005 0.000 2.971 91 T HA 0.145 4.495 4.350 0.000 0.000 0.252 91 T C 1.659 176.364 174.700 0.008 0.000 1.022 91 T CA 0.772 62.876 62.100 0.006 0.000 0.980 91 T CB -0.144 68.728 68.868 0.006 0.000 1.044 91 T HN 0.496 nan 8.240 nan 0.000 0.501 92 S N 2.914 118.619 115.700 0.008 0.000 2.359 92 S HA -0.236 4.234 4.470 0.000 0.000 0.222 92 S C 2.069 176.675 174.600 0.011 0.000 1.038 92 S CA 1.037 59.243 58.200 0.010 0.000 1.051 92 S CB -0.503 62.703 63.200 0.009 0.000 0.944 92 S HN 0.427 nan 8.310 nan 0.000 0.433 93 R N 2.607 123.112 120.500 0.009 0.000 2.097 93 R HA -0.062 4.278 4.340 0.000 0.000 0.236 93 R C -1.486 174.819 176.300 0.010 0.000 1.135 93 R CA 1.424 57.530 56.100 0.010 0.000 0.934 93 R CB -1.574 28.730 30.300 0.007 0.000 0.846 93 R HN 0.389 nan 8.270 nan 0.000 0.431 94 P HA 0.164 nan 4.420 nan 0.000 0.268 94 P C -1.203 176.103 177.300 0.010 0.000 1.541 94 P CA 0.612 63.717 63.100 0.008 0.000 1.093 94 P CB 1.390 33.094 31.700 0.006 0.000 1.551 95 A N 4.302 127.129 122.820 0.013 0.000 3.134 95 A HA -0.043 4.277 4.320 0.000 0.000 0.200 95 A C 1.724 179.320 177.584 0.020 0.000 1.506 95 A CA -0.052 51.995 52.037 0.016 0.000 1.391 95 A CB -0.489 18.520 19.000 0.016 0.000 1.156 95 A HN 0.197 nan 8.150 nan 0.000 0.432 96 K N 1.047 121.460 120.400 0.021 0.000 2.057 96 K HA 0.068 4.388 4.320 0.000 0.000 0.207 96 K C 1.840 178.454 176.600 0.024 0.000 1.049 96 K CA 1.614 57.916 56.287 0.026 0.000 0.931 96 K CB -0.573 31.941 32.500 0.024 0.000 0.714 96 K HN 0.596 nan 8.250 nan 0.000 0.440 97 L N 0.978 122.211 121.223 0.018 0.000 2.131 97 L HA -0.198 4.142 4.340 0.000 0.000 0.210 97 L C 2.251 179.130 176.870 0.014 0.000 1.092 97 L CA 1.233 56.081 54.840 0.014 0.000 0.759 97 L CB -0.494 41.571 42.059 0.010 0.000 0.903 97 L HN 0.160 nan 8.230 nan 0.000 0.435 98 D N 0.358 120.767 120.400 0.015 0.000 2.097 98 D HA -0.199 4.441 4.640 0.000 0.000 0.197 98 D C 2.063 178.374 176.300 0.018 0.000 0.984 98 D CA 1.320 55.328 54.000 0.014 0.000 0.826 98 D CB 0.151 40.959 40.800 0.015 0.000 0.973 98 D HN 0.263 nan 8.370 nan 0.000 0.460 99 E N -0.257 119.958 120.200 0.024 0.000 2.110 99 E HA -0.147 4.203 4.350 0.000 0.000 0.193 99 E C 1.547 178.165 176.600 0.030 0.000 0.988 99 E CA 1.083 57.502 56.400 0.031 0.000 0.804 99 E CB 0.025 29.750 29.700 0.041 0.000 0.745 99 E HN 0.397 nan 8.360 nan 0.000 0.458 100 D N 0.190 120.607 120.400 0.028 0.000 2.178 100 D HA -0.108 4.532 4.640 0.000 0.000 0.202 100 D C 2.032 178.342 176.300 0.017 0.000 0.974 100 D CA 0.594 54.609 54.000 0.025 0.000 0.841 100 D CB -0.073 40.740 40.800 0.022 0.000 0.953 100 D HN 0.038 nan 8.370 nan 0.000 0.478 101 V N 1.693 121.615 119.914 0.013 0.000 2.343 101 V HA -0.232 3.888 4.120 0.000 0.000 0.247 101 V C 2.062 178.161 176.094 0.008 0.000 1.051 101 V CA 1.443 63.748 62.300 0.008 0.000 1.036 101 V CB -0.437 31.390 31.823 0.006 0.000 0.654 101 V HN 0.120 nan 8.190 nan 0.000 0.451 102 N N 0.213 118.919 118.700 0.011 0.000 2.084 102 N HA -0.176 4.565 4.740 0.000 0.000 0.190 102 N C 1.826 177.339 175.510 0.005 0.000 1.030 102 N CA 1.520 54.575 53.050 0.008 0.000 0.849 102 N CB -0.363 38.131 38.487 0.012 0.000 1.012 102 N HN 0.498 nan 8.380 nan 0.000 0.423 103 K N 0.864 121.270 120.400 0.011 0.000 2.026 103 K HA -0.020 4.300 4.320 0.000 0.000 0.208 103 K C 1.980 178.584 176.600 0.007 0.000 1.048 103 K CA 0.841 57.133 56.287 0.010 0.000 0.929 103 K CB -0.145 32.370 32.500 0.027 0.000 0.713 103 K HN 0.085 nan 8.250 nan 0.000 0.439 104 L N 0.466 121.694 121.223 0.009 0.000 2.083 104 L HA -0.165 4.175 4.340 0.000 0.000 0.209 104 L C 2.655 179.527 176.870 0.003 0.000 1.083 104 L CA 1.205 56.048 54.840 0.006 0.000 0.752 104 L CB -0.383 41.679 42.059 0.005 0.000 0.899 104 L HN 0.198 nan 8.230 nan 0.000 0.433 105 R N -0.365 120.137 120.500 0.002 0.000 2.081 105 R HA -0.123 4.217 4.340 0.000 0.000 0.235 105 R C 2.333 178.632 176.300 -0.001 0.000 1.131 105 R CA 1.384 57.485 56.100 0.001 0.000 0.960 105 R CB -0.276 30.025 30.300 0.001 0.000 0.856 105 R HN 0.356 nan 8.270 nan 0.000 0.436 106 M N -0.182 119.415 119.600 -0.005 0.000 2.132 106 M HA -0.146 4.334 4.480 0.000 0.000 0.263 106 M C 2.334 178.629 176.300 -0.008 0.000 1.065 106 M CA 1.697 56.991 55.300 -0.011 0.000 1.122 106 M CB -0.206 32.381 32.600 -0.022 0.000 1.365 106 M HN 0.164 nan 8.290 nan 0.000 0.411 107 M N 0.161 119.759 119.600 -0.002 0.000 2.086 107 M HA -0.201 4.280 4.480 0.000 0.000 0.261 107 M C 2.128 178.432 176.300 0.006 0.000 1.067 107 M CA 1.653 56.956 55.300 0.005 0.000 1.116 107 M CB -0.442 32.164 32.600 0.009 0.000 1.348 107 M HN 0.245 nan 8.290 nan 0.000 0.407 108 L N -1.106 120.119 121.223 0.004 0.000 2.017 108 L HA -0.218 4.123 4.340 0.000 0.000 0.208 108 L C 2.750 179.623 176.870 0.005 0.000 1.073 108 L CA 1.336 56.179 54.840 0.005 0.000 0.745 108 L CB -0.813 41.249 42.059 0.005 0.000 0.894 108 L HN 0.334 nan 8.230 nan 0.000 0.432 109 S N -0.101 115.601 115.700 0.002 0.000 2.374 109 S HA -0.243 4.227 4.470 0.000 0.000 0.227 109 S C 2.252 176.852 174.600 0.001 0.000 1.037 109 S CA 1.928 60.129 58.200 0.001 0.000 1.024 109 S CB -0.326 62.873 63.200 -0.002 0.000 0.861 109 S HN 0.618 nan 8.310 nan 0.000 0.456 110 S N 0.692 116.391 115.700 -0.001 0.000 2.419 110 S HA -0.006 4.465 4.470 0.000 0.000 0.233 110 S C 1.843 176.448 174.600 0.007 0.000 1.016 110 S CA 1.375 59.575 58.200 -0.000 0.000 0.974 110 S CB -0.823 62.376 63.200 -0.002 0.000 0.786 110 S HN 0.743 nan 8.310 nan 0.000 0.492 111 K N 0.799 121.205 120.400 0.010 0.000 2.444 111 K HA 0.520 4.840 4.320 0.000 0.000 0.193 111 K C 1.478 178.085 176.600 0.011 0.000 1.024 111 K CA 0.698 56.993 56.287 0.013 0.000 1.077 111 K CB -1.339 31.169 32.500 0.014 0.000 0.833 111 K HN 1.371 nan 8.250 nan 0.000 0.517 112 G N -0.103 108.702 108.800 0.008 0.000 2.159 112 G HA2 -0.137 3.823 3.960 0.000 0.000 0.227 112 G HA3 -0.137 3.823 3.960 0.000 0.000 0.227 112 G C 0.146 175.051 174.900 0.008 0.000 0.986 112 G CA 0.042 45.146 45.100 0.008 0.000 0.651 112 G HN 0.489 nan 8.290 nan 0.000 0.523 113 I N 3.111 123.686 120.570 0.008 0.000 2.316 113 I HA 0.267 4.437 4.170 0.000 0.000 0.286 113 I C 0.534 176.656 176.117 0.009 0.000 1.107 113 I CA -0.868 60.437 61.300 0.009 0.000 1.219 113 I CB 0.305 38.311 38.000 0.009 0.000 1.455 113 I HN 0.282 nan 8.210 nan 0.000 0.498 114 D N 4.203 124.608 120.400 0.009 0.000 2.380 114 D HA -0.035 4.606 4.640 0.000 0.000 0.254 114 D C 1.207 177.514 176.300 0.011 0.000 1.288 114 D CA -0.380 53.626 54.000 0.009 0.000 1.008 114 D CB 0.560 41.365 40.800 0.009 0.000 1.099 114 D HN 0.576 nan 8.370 nan 0.000 0.537 115 Q N -1.185 118.621 119.800 0.011 0.000 2.061 115 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 115 Q C 2.197 178.208 176.000 0.020 0.000 0.984 115 Q CA 2.033 57.844 55.803 0.013 0.000 0.846 115 Q CB -0.905 27.840 28.738 0.012 0.000 0.902 115 Q HN 0.521 nan 8.270 nan 0.000 0.421 116 K N 1.585 121.998 120.400 0.021 0.000 2.044 116 K HA -0.158 4.162 4.320 0.000 0.000 0.210 116 K C 1.949 178.570 176.600 0.034 0.000 1.049 116 K CA 2.087 58.390 56.287 0.028 0.000 0.927 116 K CB -1.148 31.365 32.500 0.022 0.000 0.713 116 K HN 0.409 nan 8.250 nan 0.000 0.443 117 M N -0.146 119.470 119.600 0.027 0.000 2.086 117 M HA -0.146 4.334 4.480 0.000 0.000 0.261 117 M C 2.635 178.955 176.300 0.032 0.000 1.067 117 M CA 1.933 57.251 55.300 0.029 0.000 1.116 117 M CB -0.228 32.384 32.600 0.021 0.000 1.348 117 M HN 0.347 nan 8.290 nan 0.000 0.407 118 R N -0.383 120.131 120.500 0.024 0.000 2.073 118 R HA -0.096 4.244 4.340 0.000 0.000 0.234 118 R C 2.181 178.494 176.300 0.022 0.000 1.134 118 R CA 1.380 57.492 56.100 0.020 0.000 0.952 118 R CB -0.892 29.415 30.300 0.012 0.000 0.850 118 R HN 0.239 nan 8.270 nan 0.000 0.433 119 V N 1.941 121.871 119.914 0.026 0.000 2.295 119 V HA -0.237 3.883 4.120 0.000 0.000 0.246 119 V C 2.416 178.540 176.094 0.050 0.000 1.049 119 V CA 1.753 64.069 62.300 0.026 0.000 1.024 119 V CB -0.443 31.399 31.823 0.032 0.000 0.648 119 V HN 0.268 nan 8.190 nan 0.000 0.447 120 L N 0.208 121.489 121.223 0.097 0.000 2.056 120 L HA -0.174 4.166 4.340 0.000 0.000 0.207 120 L C 2.526 179.504 176.870 0.180 0.000 1.078 120 L CA 1.909 56.866 54.840 0.196 0.000 0.749 120 L CB -0.840 41.319 42.059 0.167 0.000 0.901 120 L HN 0.452 nan 8.230 nan 0.000 0.433 121 N N 0.651 119.410 118.700 0.098 0.000 2.223 121 N HA -0.159 4.581 4.740 0.000 0.000 0.185 121 N C 1.655 177.190 175.510 0.043 0.000 1.016 121 N CA 1.416 54.511 53.050 0.075 0.000 0.863 121 N CB 0.245 38.759 38.487 0.046 0.000 0.983 121 N HN 0.322 nan 8.380 nan 0.000 0.429 122 A N -0.471 122.355 122.820 0.011 0.000 2.081 122 A HA 0.052 4.372 4.320 0.000 0.000 0.214 122 A C 2.334 179.860 177.584 -0.097 0.000 1.158 122 A CA 0.343 52.362 52.037 -0.030 0.000 0.724 122 A CB -0.323 18.660 19.000 -0.029 0.000 0.826 122 A HN 0.514 nan 8.150 nan 0.000 0.463 123 C N -1.677 117.529 119.300 -0.157 0.000 2.780 123 C HA 0.462 4.922 4.460 0.000 0.000 0.267 123 C C 0.052 174.562 174.990 -0.800 0.000 1.266 123 C CA -0.204 58.532 59.018 -0.469 0.000 1.709 123 C CB -1.439 25.958 27.740 -0.572 0.000 1.975 123 C HN 0.433 nan 8.230 nan 0.000 0.582 124 F N 0.263 120.214 119.950 0.001 0.000 2.601 124 F HA 0.439 4.966 4.527 0.000 0.000 0.309 124 F C 0.144 175.945 175.800 0.000 0.000 1.089 124 F CA -0.558 57.443 58.000 0.001 0.000 0.940 124 F CB 1.199 40.199 39.000 0.001 0.000 1.273 124 F HN -0.146 nan 8.300 nan 0.000 0.450 125 S N 1.196 117.016 115.700 0.201 0.000 2.472 125 S HA 0.912 5.382 4.470 0.000 0.000 0.303 125 S C -1.232 173.433 174.600 0.109 0.000 1.099 125 S CA -0.668 57.598 58.200 0.111 0.000 1.077 125 S CB 1.719 64.960 63.200 0.069 0.000 1.031 125 S HN 0.415 nan 8.310 nan 0.000 0.487 126 V N 1.520 121.475 119.914 0.069 0.000 2.656 126 V HA 0.922 5.042 4.120 0.000 0.000 0.307 126 V C 0.178 176.288 176.094 0.026 0.000 1.051 126 V CA -0.638 61.686 62.300 0.040 0.000 0.893 126 V CB 1.440 33.278 31.823 0.024 0.000 0.999 126 V HN 1.246 nan 8.190 nan 0.000 0.426 127 K N 2.554 122.965 120.400 0.017 0.000 2.385 127 K HA 0.620 4.940 4.320 0.000 0.000 0.248 127 K C 0.810 177.413 176.600 0.005 0.000 0.955 127 K CA -0.168 56.126 56.287 0.012 0.000 0.816 127 K CB 1.461 33.970 32.500 0.014 0.000 1.250 127 K HN 0.840 nan 8.250 nan 0.000 0.434 128 R N 0.622 121.125 120.500 0.004 0.000 2.082 128 R HA 0.018 4.358 4.340 0.000 0.000 0.234 128 R C 0.139 176.439 176.300 0.000 0.000 1.136 128 R CA 1.497 57.598 56.100 0.001 0.000 0.935 128 R CB -0.797 29.504 30.300 0.002 0.000 0.842 128 R HN 0.831 nan 8.270 nan 0.000 0.430 129 I N 0.783 121.354 120.570 0.002 0.000 6.958 129 I HA -0.162 4.009 4.170 0.000 0.000 0.126 129 I C -1.831 174.286 176.117 0.000 0.000 1.833 129 I CA -0.623 60.678 61.300 0.001 0.000 2.037 129 I CB -0.802 37.197 38.000 -0.001 0.000 3.572 129 I HN 0.237 nan 8.210 nan 0.000 0.169 130 P HA -0.250 nan 4.420 nan 0.000 0.236 130 P C 1.197 178.497 177.300 -0.000 0.000 0.829 130 P CA 2.013 65.113 63.100 0.000 0.000 1.112 130 P CB 0.043 31.743 31.700 0.001 0.000 0.704 131 G N 0.025 108.825 108.800 -0.000 0.000 3.325 131 G HA2 0.109 4.069 3.960 0.000 0.000 0.242 131 G HA3 0.109 4.069 3.960 0.000 0.000 0.242 131 G C -0.049 174.850 174.900 -0.001 0.000 1.120 131 G CA 0.182 45.282 45.100 -0.001 0.000 1.778 131 G HN 0.273 nan 8.290 nan 0.000 0.610 132 K N -0.663 119.736 120.400 -0.002 0.000 2.556 132 K HA 0.342 4.662 4.320 0.000 0.000 0.274 132 K C -0.373 176.225 176.600 -0.004 0.000 0.966 132 K CA -0.786 55.500 56.287 -0.003 0.000 0.865 132 K CB 1.736 34.235 32.500 -0.003 0.000 1.444 132 K HN 0.043 nan 8.250 nan 0.000 0.433 133 S N -0.025 115.672 115.700 -0.005 0.000 2.694 133 S HA 0.300 4.770 4.470 0.000 0.000 0.211 133 S C -0.264 174.331 174.600 -0.008 0.000 1.328 133 S CA -0.468 57.728 58.200 -0.006 0.000 1.236 133 S CB -0.550 62.646 63.200 -0.006 0.000 1.121 133 S HN 0.573 nan 8.310 nan 0.000 0.517 134 S N -0.125 115.571 115.700 -0.008 0.000 2.672 134 S HA 0.832 5.302 4.470 0.000 0.000 0.271 134 S C -0.820 173.774 174.600 -0.010 0.000 1.171 134 S CA -0.745 57.449 58.200 -0.011 0.000 0.817 134 S CB 1.324 64.518 63.200 -0.011 0.000 1.150 134 S HN 0.252 nan 8.310 nan 0.000 0.478 135 S N -0.508 115.184 115.700 -0.014 0.000 2.599 135 S HA 0.869 5.339 4.470 0.000 0.000 0.287 135 S C -0.386 174.207 174.600 -0.012 0.000 1.105 135 S CA -0.198 57.995 58.200 -0.012 0.000 0.899 135 S CB 1.401 64.591 63.200 -0.016 0.000 1.100 135 S HN 1.552 nan 8.310 nan 0.000 0.482 136 I N 1.920 122.487 120.570 -0.004 0.000 2.339 136 I HA 0.735 4.905 4.170 0.000 0.000 0.290 136 I C -0.508 175.615 176.117 0.009 0.000 0.994 136 I CA -0.667 60.634 61.300 0.002 0.000 1.191 136 I CB 0.103 38.108 38.000 0.009 0.000 1.343 136 I HN 0.682 nan 8.210 nan 0.000 0.458 137 I N 5.202 125.774 120.570 0.003 0.000 2.377 137 I HA 0.691 4.861 4.170 0.000 0.000 0.293 137 I C 0.400 176.569 176.117 0.086 0.000 0.987 137 I CA -0.714 60.598 61.300 0.019 0.000 1.185 137 I CB 1.493 39.440 38.000 -0.088 0.000 1.341 137 I HN 0.817 nan 8.210 nan 0.000 0.455 138 K N 4.458 124.959 120.400 0.168 0.000 2.468 138 K HA 0.548 4.868 4.320 0.000 0.000 0.252 138 K C -1.024 175.717 176.600 0.236 0.000 0.932 138 K CA -0.520 55.868 56.287 0.168 0.000 0.794 138 K CB 1.152 33.705 32.500 0.090 0.000 1.241 138 K HN 0.720 nan 8.250 nan 0.000 0.428 139 C N 2.978 122.381 119.300 0.172 0.000 2.653 139 C HA 0.550 5.010 4.460 0.000 0.000 0.421 139 C C 1.661 176.614 174.990 -0.062 0.000 1.334 139 C CA 0.139 59.153 59.018 -0.008 0.000 1.885 139 C CB -0.293 27.441 27.740 -0.010 0.000 2.645 139 C HN 0.945 nan 8.230 nan 0.000 0.601 140 T N 0.705 115.165 114.554 -0.156 0.000 2.852 140 T HA 0.290 4.641 4.350 0.000 0.000 0.281 140 T C 0.960 175.600 174.700 -0.099 0.000 0.993 140 T CA -0.599 61.441 62.100 -0.101 0.000 0.933 140 T CB 0.685 69.488 68.868 -0.109 0.000 1.187 140 T HN 0.671 nan 8.240 nan 0.000 0.559 141 K N -0.281 120.077 120.400 -0.070 0.000 2.148 141 K HA 0.079 4.399 4.320 0.000 0.000 0.204 141 K C 2.195 178.751 176.600 -0.073 0.000 1.050 141 K CA 0.889 57.141 56.287 -0.058 0.000 0.942 141 K CB -0.498 31.979 32.500 -0.039 0.000 0.724 141 K HN 0.430 nan 8.250 nan 0.000 0.446 142 L N 0.229 121.398 121.223 -0.091 0.000 2.093 142 L HA -0.167 4.173 4.340 0.000 0.000 0.208 142 L C 2.570 179.365 176.870 -0.125 0.000 1.085 142 L CA 0.784 55.567 54.840 -0.095 0.000 0.755 142 L CB -0.243 41.759 42.059 -0.096 0.000 0.904 142 L HN 0.240 nan 8.230 nan 0.000 0.435 143 M N -0.532 118.950 119.600 -0.196 0.000 2.132 143 M HA -0.125 4.355 4.480 0.000 0.000 0.263 143 M C 2.335 178.558 176.300 -0.129 0.000 1.065 143 M CA 1.641 56.797 55.300 -0.239 0.000 1.122 143 M CB -0.350 31.968 32.600 -0.471 0.000 1.365 143 M HN -0.057 nan 8.290 nan 0.000 0.411 144 R N 0.713 121.153 120.500 -0.101 0.000 2.091 144 R HA -0.140 4.200 4.340 0.000 0.000 0.238 144 R C 1.746 178.022 176.300 -0.041 0.000 1.136 144 R CA 1.688 57.756 56.100 -0.053 0.000 0.959 144 R CB -1.391 28.884 30.300 -0.041 0.000 0.856 144 R HN 0.494 nan 8.270 nan 0.000 0.437 145 D N 0.417 120.789 120.400 -0.047 0.000 2.178 145 D HA -0.094 4.546 4.640 0.000 0.000 0.202 145 D C 1.737 178.019 176.300 -0.030 0.000 0.974 145 D CA 0.940 54.919 54.000 -0.034 0.000 0.841 145 D CB 0.046 40.826 40.800 -0.034 0.000 0.953 145 D HN 0.272 nan 8.370 nan 0.000 0.478 146 K N 0.242 120.618 120.400 -0.041 0.000 2.103 146 K HA 0.004 4.324 4.320 0.000 0.000 0.204 146 K C 2.320 178.910 176.600 -0.016 0.000 1.052 146 K CA 0.387 56.656 56.287 -0.030 0.000 0.945 146 K CB -0.017 32.458 32.500 -0.041 0.000 0.722 146 K HN 0.119 nan 8.250 nan 0.000 0.443 147 L N 1.277 122.490 121.223 -0.017 0.000 2.046 147 L HA -0.201 4.139 4.340 0.000 0.000 0.208 147 L C 2.869 179.738 176.870 -0.002 0.000 1.077 147 L CA 1.813 56.651 54.840 -0.003 0.000 0.747 147 L CB -0.800 41.259 42.059 0.000 0.000 0.896 147 L HN 0.354 nan 8.230 nan 0.000 0.432 148 E N 0.326 120.521 120.200 -0.008 0.000 2.401 148 E HA -0.164 4.186 4.350 0.000 0.000 0.199 148 E C 1.959 178.557 176.600 -0.004 0.000 1.023 148 E CA 1.124 57.521 56.400 -0.005 0.000 0.859 148 E CB -0.265 29.430 29.700 -0.008 0.000 0.780 148 E HN 0.552 nan 8.360 nan 0.000 0.523 149 R N -1.990 118.507 120.500 -0.005 0.000 1.889 149 R HA 0.486 4.827 4.340 0.000 0.000 0.134 149 R C 0.674 176.974 176.300 0.001 0.000 2.065 149 R CA 0.415 56.513 56.100 -0.003 0.000 1.705 149 R CB 0.815 31.112 30.300 -0.005 0.000 1.387 149 R HN 0.293 nan 8.270 nan 0.000 0.484 150 G N 0.067 108.868 108.800 0.002 0.000 2.739 150 G HA2 0.496 4.456 3.960 0.000 0.000 0.292 150 G HA3 0.496 4.456 3.960 0.000 0.000 0.292 150 G C -1.698 173.209 174.900 0.011 0.000 1.444 150 G CA -0.193 44.911 45.100 0.007 0.000 1.144 150 G HN 0.373 nan 8.290 nan 0.000 0.550 151 E N 0.107 120.318 120.200 0.018 0.000 2.278 151 E HA 0.812 5.162 4.350 0.000 0.000 0.272 151 E C -0.266 176.350 176.600 0.028 0.000 0.890 151 E CA -0.397 56.020 56.400 0.029 0.000 0.770 151 E CB 1.190 30.915 29.700 0.040 0.000 1.212 151 E HN 2.150 nan 8.360 nan 0.000 0.415 152 V N 0.784 120.714 119.914 0.028 0.000 2.585 152 V HA 0.668 4.788 4.120 0.000 0.000 0.296 152 V C 0.648 176.756 176.094 0.023 0.000 1.035 152 V CA 0.602 62.916 62.300 0.022 0.000 1.084 152 V CB 0.195 32.029 31.823 0.020 0.000 0.953 152 V HN 1.173 nan 8.190 nan 0.000 0.483 153 E N 0.000 120.211 120.200 0.018 0.000 2.725 153 E HA 0.000 4.350 4.350 0.000 0.000 0.291 153 E CA 0.000 56.410 56.400 0.016 0.000 0.976 153 E CB 0.000 29.708 29.700 0.014 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440