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 3hyy_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVE 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.613 176.600 0.022 0.000 1.382 16 E CA 0.000 56.409 56.400 0.014 0.000 0.976 16 E CB 0.000 29.707 29.700 0.011 0.000 0.812 17 V N 3.469 123.380 119.914 -0.005 0.000 2.384 17 V HA 0.367 4.511 4.120 0.040 0.000 0.287 17 V C -0.155 175.895 176.094 -0.074 0.000 1.020 17 V CA -0.596 61.697 62.300 -0.010 0.000 0.850 17 V CB 1.399 33.209 31.823 -0.021 0.000 0.987 17 V HN 0.553 nan 8.190 nan 0.000 0.436 18 E N 2.461 122.616 120.200 -0.076 0.000 2.216 18 E HA 0.530 4.904 4.350 0.040 0.000 0.279 18 E C -0.640 175.683 176.600 -0.461 0.000 0.997 18 E CA -0.443 55.782 56.400 -0.292 0.000 0.817 18 E CB 1.706 31.246 29.700 -0.266 0.000 1.096 18 E HN 0.623 nan 8.360 nan 0.000 0.393 19 T N 2.831 116.978 114.554 -0.678 0.000 2.829 19 T HA 0.523 4.897 4.350 0.040 0.000 0.280 19 T C -0.925 173.206 174.700 -0.949 0.000 0.999 19 T CA -0.536 61.207 62.100 -0.594 0.000 0.983 19 T CB 0.386 69.038 68.868 -0.359 0.000 0.968 19 T HN 0.213 nan 8.240 nan 0.000 0.446 20 F N 0.976 120.486 119.950 -0.733 0.000 2.577 20 F HA 0.694 5.245 4.527 0.041 0.000 0.318 20 F C 0.321 175.667 175.800 -0.756 0.000 1.065 20 F CA -1.282 56.226 58.000 -0.820 0.000 0.929 20 F CB 1.466 39.612 39.000 -1.423 0.000 1.237 20 F HN 0.609 nan 8.300 nan 0.000 0.468 21 A N 2.180 124.871 122.820 -0.216 0.000 2.328 21 A HA 0.611 4.955 4.320 0.040 0.000 0.284 21 A C -0.833 176.800 177.584 0.082 0.000 1.160 21 A CA -0.348 51.646 52.037 -0.072 0.000 0.818 21 A CB -0.152 18.853 19.000 0.007 0.000 1.087 21 A HN 0.535 nan 8.150 nan 0.000 0.504 22 F N 0.957 121.059 119.950 0.253 0.000 2.496 22 F HA 0.119 4.671 4.527 0.042 0.000 0.344 22 F C 1.460 177.356 175.800 0.161 0.000 1.155 22 F CA 0.743 58.932 58.000 0.314 0.000 1.302 22 F CB 0.571 39.713 39.000 0.237 0.000 1.159 22 F HN 0.617 nan 8.300 nan 0.000 0.595 23 Q N 1.314 121.326 119.800 0.355 0.000 2.333 23 Q HA 0.065 4.429 4.340 0.040 0.000 0.299 23 Q C 1.240 177.325 176.000 0.141 0.000 1.067 23 Q CA 0.271 56.190 55.803 0.194 0.000 0.943 23 Q CB 0.526 29.355 28.738 0.151 0.000 1.233 23 Q HN 0.858 nan 8.270 nan 0.000 0.401 24 A N 3.216 126.088 122.820 0.087 0.000 1.927 24 A HA -0.310 4.034 4.320 0.040 0.000 0.220 24 A C 1.670 179.256 177.584 0.004 0.000 1.185 24 A CA 2.185 54.249 52.037 0.044 0.000 0.639 24 A CB -0.352 18.665 19.000 0.028 0.000 0.820 24 A HN 0.830 nan 8.150 nan 0.000 0.451 25 E N -0.543 119.657 120.200 -0.001 0.000 2.106 25 E HA -0.095 4.279 4.350 0.040 0.000 0.192 25 E C 1.691 178.234 176.600 -0.095 0.000 0.984 25 E CA 1.100 57.478 56.400 -0.036 0.000 0.806 25 E CB -0.309 29.380 29.700 -0.018 0.000 0.750 25 E HN 0.630 nan 8.360 nan 0.000 0.458 26 I N 0.671 121.176 120.570 -0.108 0.000 2.286 26 I HA -0.126 4.068 4.170 0.040 0.000 0.245 26 I C 2.139 178.013 176.117 -0.405 0.000 1.104 26 I CA 1.043 62.164 61.300 -0.298 0.000 1.397 26 I CB -0.834 37.010 38.000 -0.260 0.000 1.072 26 I HN 0.053 nan 8.210 nan 0.000 0.417 27 A N -0.255 122.429 122.820 -0.226 0.000 1.883 27 A HA -0.308 4.036 4.320 0.040 0.000 0.217 27 A C 2.356 179.832 177.584 -0.180 0.000 1.186 27 A CA 2.054 53.971 52.037 -0.199 0.000 0.624 27 A CB -0.832 18.166 19.000 -0.002 0.000 0.822 27 A HN 0.525 nan 8.150 nan 0.000 0.444 28 Q N -0.948 118.776 119.800 -0.127 0.000 2.061 28 Q HA -0.212 4.152 4.340 0.040 0.000 0.204 28 Q C 2.041 177.957 176.000 -0.139 0.000 0.984 28 Q CA 1.827 57.565 55.803 -0.109 0.000 0.846 28 Q CB -0.282 28.406 28.738 -0.083 0.000 0.902 28 Q HN 0.550 nan 8.270 nan 0.000 0.421 29 L N 0.593 121.710 121.223 -0.175 0.000 2.013 29 L HA -0.228 4.136 4.340 0.040 0.000 0.212 29 L C 2.220 178.979 176.870 -0.184 0.000 1.073 29 L CA 1.998 56.740 54.840 -0.164 0.000 0.753 29 L CB -0.502 41.441 42.059 -0.194 0.000 0.890 29 L HN 0.346 nan 8.230 nan 0.000 0.432 30 M N -1.357 118.054 119.600 -0.314 0.000 2.108 30 M HA -0.208 4.297 4.480 0.040 0.000 0.261 30 M C 2.202 178.393 176.300 -0.183 0.000 1.066 30 M CA 1.965 57.080 55.300 -0.308 0.000 1.107 30 M CB -0.499 31.784 32.600 -0.528 0.000 1.356 30 M HN 0.257 nan 8.290 nan 0.000 0.406 31 S N 1.016 116.626 115.700 -0.151 0.000 2.368 31 S HA -0.105 4.389 4.470 0.040 0.000 0.224 31 S C 1.834 176.402 174.600 -0.054 0.000 1.029 31 S CA 1.099 59.249 58.200 -0.084 0.000 0.988 31 S CB -0.465 62.695 63.200 -0.068 0.000 0.838 31 S HN 0.461 nan 8.310 nan 0.000 0.462 32 L N 1.381 122.564 121.223 -0.066 0.000 2.012 32 L HA -0.100 4.264 4.340 0.040 0.000 0.210 32 L C 2.042 178.902 176.870 -0.017 0.000 1.073 32 L CA 1.504 56.314 54.840 -0.050 0.000 0.748 32 L CB -0.297 41.711 42.059 -0.085 0.000 0.891 32 L HN 0.263 nan 8.230 nan 0.000 0.431 33 I N -0.160 120.409 120.570 -0.002 0.000 2.226 33 I HA -0.345 3.850 4.170 0.040 0.000 0.245 33 I C 2.385 178.536 176.117 0.057 0.000 1.100 33 I CA 1.588 62.913 61.300 0.042 0.000 1.374 33 I CB -0.242 37.806 38.000 0.080 0.000 1.057 33 I HN 0.271 nan 8.210 nan 0.000 0.413 34 I N 0.625 121.221 120.570 0.043 0.000 2.226 34 I HA -0.292 3.902 4.170 0.040 0.000 0.245 34 I C 1.772 177.923 176.117 0.057 0.000 1.100 34 I CA 1.869 63.204 61.300 0.058 0.000 1.374 34 I CB -0.460 37.562 38.000 0.036 0.000 1.057 34 I HN 0.337 nan 8.210 nan 0.000 0.413 35 N N -0.831 117.894 118.700 0.041 0.000 2.409 35 N HA 0.007 4.771 4.740 0.040 0.000 0.174 35 N C 0.273 175.833 175.510 0.083 0.000 1.037 35 N CA 0.109 53.192 53.050 0.054 0.000 0.898 35 N CB 0.279 38.784 38.487 0.029 0.000 1.010 35 N HN 0.161 nan 8.380 nan 0.000 0.445 36 T N 1.134 115.734 114.554 0.076 0.000 2.916 36 T HA 0.008 4.382 4.350 0.040 0.000 0.303 36 T C -0.310 174.503 174.700 0.188 0.000 1.025 36 T CA -0.191 61.976 62.100 0.112 0.000 1.142 36 T CB 0.454 69.359 68.868 0.062 0.000 0.947 36 T HN 0.011 nan 8.240 nan 0.000 0.544 37 F N 4.656 124.659 119.950 0.089 0.000 2.502 37 F HA 0.380 4.932 4.527 0.042 0.000 0.371 37 F C -0.513 175.401 175.800 0.191 0.000 1.083 37 F CA -0.773 57.291 58.000 0.106 0.000 1.174 37 F CB -0.103 38.937 39.000 0.067 0.000 1.096 37 F HN 0.548 nan 8.300 nan 0.000 0.545 38 Y N 4.567 124.516 120.300 -0.585 0.000 2.287 38 Y HA 0.219 4.788 4.550 0.032 0.000 0.321 38 Y C -0.038 175.607 175.900 -0.424 0.000 1.173 38 Y CA -0.605 57.267 58.100 -0.382 0.000 1.124 38 Y CB 1.182 39.567 38.460 -0.124 0.000 1.201 38 Y HN 0.482 nan 8.280 nan 0.000 0.421 39 S N 2.937 118.094 115.700 -0.905 0.000 2.470 39 S HA -0.081 4.413 4.470 0.040 0.000 0.225 39 S C 0.887 175.220 174.600 -0.445 0.000 1.006 39 S CA 0.582 58.433 58.200 -0.582 0.000 0.934 39 S CB -0.133 62.832 63.200 -0.391 0.000 0.778 39 S HN 0.641 nan 8.310 nan 0.000 0.517 40 N N 2.144 120.384 118.700 -0.767 0.000 3.115 40 N HA 0.103 4.867 4.740 0.040 0.000 0.305 40 N C 0.731 176.227 175.510 -0.022 0.000 1.305 40 N CA 0.042 52.879 53.050 -0.356 0.000 1.154 40 N CB -0.242 38.027 38.487 -0.364 0.000 1.454 40 N HN 0.244 nan 8.380 nan 0.000 0.551 41 K N -0.054 120.374 120.400 0.046 0.000 2.280 41 K HA -0.178 4.166 4.320 0.040 0.000 0.202 41 K C 1.438 178.157 176.600 0.199 0.000 1.047 41 K CA 1.180 57.566 56.287 0.166 0.000 0.942 41 K CB 0.106 32.683 32.500 0.128 0.000 0.739 41 K HN 0.610 nan 8.250 nan 0.000 0.457 42 E N 1.570 121.878 120.200 0.180 0.000 2.331 42 E HA -0.206 4.168 4.350 0.040 0.000 0.199 42 E C 1.701 178.188 176.600 -0.188 0.000 1.008 42 E CA 1.136 57.583 56.400 0.079 0.000 0.843 42 E CB -0.636 29.201 29.700 0.228 0.000 0.761 42 E HN 0.472 nan 8.360 nan 0.000 0.507 43 I N -0.046 120.455 120.570 -0.115 0.000 2.700 43 I HA -0.125 4.070 4.170 0.040 0.000 0.261 43 I C 2.223 178.184 176.117 -0.260 0.000 1.219 43 I CA 0.723 61.862 61.300 -0.267 0.000 1.463 43 I CB -1.006 36.910 38.000 -0.140 0.000 1.092 43 I HN 0.173 nan 8.210 nan 0.000 0.452 44 F N 0.642 120.481 119.950 -0.185 0.000 2.161 44 F HA -0.151 4.402 4.527 0.043 0.000 0.300 44 F C 1.959 177.648 175.800 -0.184 0.000 1.089 44 F CA 1.391 59.272 58.000 -0.198 0.000 1.282 44 F CB -1.107 37.743 39.000 -0.250 0.000 1.010 44 F HN 0.188 nan 8.300 nan 0.000 0.485 45 L N 1.240 121.548 121.223 -1.525 0.000 2.056 45 L HA -0.032 4.332 4.340 0.040 0.000 0.207 45 L C 2.803 179.394 176.870 -0.465 0.000 1.078 45 L CA 1.723 55.898 54.840 -1.109 0.000 0.749 45 L CB -0.965 40.442 42.059 -1.087 0.000 0.901 45 L HN 0.309 nan 8.230 nan 0.000 0.433 46 R N -0.698 119.569 120.500 -0.389 0.000 2.091 46 R HA -0.171 4.193 4.340 0.040 0.000 0.238 46 R C 1.967 178.169 176.300 -0.163 0.000 1.136 46 R CA 1.578 57.548 56.100 -0.217 0.000 0.959 46 R CB -0.152 29.994 30.300 -0.257 0.000 0.856 46 R HN 0.384 nan 8.270 nan 0.000 0.437 47 E N 0.810 120.904 120.200 -0.177 0.000 2.072 47 E HA -0.156 4.218 4.350 0.040 0.000 0.191 47 E C 2.138 178.692 176.600 -0.076 0.000 0.985 47 E CA 1.028 57.363 56.400 -0.109 0.000 0.801 47 E CB -0.192 29.453 29.700 -0.093 0.000 0.750 47 E HN 0.433 nan 8.360 nan 0.000 0.452 48 L N 0.325 121.498 121.223 -0.083 0.000 2.109 48 L HA -0.062 4.302 4.340 0.040 0.000 0.207 48 L C 2.509 179.352 176.870 -0.045 0.000 1.086 48 L CA 0.637 55.457 54.840 -0.033 0.000 0.760 48 L CB -0.317 41.740 42.059 -0.004 0.000 0.910 48 L HN 0.070 nan 8.230 nan 0.000 0.437 49 I N -0.872 119.657 120.570 -0.068 0.000 2.252 49 I HA -0.282 3.912 4.170 0.040 0.000 0.245 49 I C 2.849 178.952 176.117 -0.024 0.000 1.102 49 I CA 1.203 62.478 61.300 -0.042 0.000 1.385 49 I CB -0.253 37.720 38.000 -0.045 0.000 1.064 49 I HN 0.222 nan 8.210 nan 0.000 0.414 50 S N 1.170 116.851 115.700 -0.032 0.000 2.370 50 S HA -0.251 4.243 4.470 0.040 0.000 0.226 50 S C 1.719 176.302 174.600 -0.027 0.000 1.033 50 S CA 2.203 60.392 58.200 -0.019 0.000 1.011 50 S CB -0.583 62.599 63.200 -0.030 0.000 0.852 50 S HN 0.491 nan 8.310 nan 0.000 0.457 51 N N 0.233 118.908 118.700 -0.041 0.000 2.104 51 N HA -0.071 4.693 4.740 0.040 0.000 0.190 51 N C 1.954 177.422 175.510 -0.070 0.000 1.024 51 N CA 1.474 54.491 53.050 -0.055 0.000 0.853 51 N CB -0.237 38.220 38.487 -0.050 0.000 1.008 51 N HN 0.320 nan 8.380 nan 0.000 0.424 52 S N 0.113 115.772 115.700 -0.068 0.000 2.368 52 S HA -0.145 4.349 4.470 0.040 0.000 0.225 52 S C 2.065 176.581 174.600 -0.139 0.000 1.030 52 S CA 0.911 59.051 58.200 -0.100 0.000 0.999 52 S CB -0.315 62.838 63.200 -0.079 0.000 0.844 52 S HN 0.318 nan 8.310 nan 0.000 0.459 53 S N 1.392 117.052 115.700 -0.067 0.000 2.368 53 S HA -0.172 4.322 4.470 0.040 0.000 0.225 53 S C 1.464 176.053 174.600 -0.018 0.000 1.030 53 S CA 1.502 59.696 58.200 -0.010 0.000 0.999 53 S CB -0.571 62.715 63.200 0.143 0.000 0.844 53 S HN 0.393 nan 8.310 nan 0.000 0.459 54 D N 1.452 121.838 120.400 -0.023 0.000 2.117 54 D HA -0.009 4.655 4.640 0.040 0.000 0.197 54 D C 2.206 178.470 176.300 -0.060 0.000 0.987 54 D CA 1.342 55.326 54.000 -0.027 0.000 0.829 54 D CB -0.691 40.086 40.800 -0.039 0.000 0.961 54 D HN 0.505 nan 8.370 nan 0.000 0.460 55 A N 0.325 123.085 122.820 -0.100 0.000 1.930 55 A HA -0.091 4.253 4.320 0.040 0.000 0.217 55 A C 2.343 179.837 177.584 -0.150 0.000 1.175 55 A CA 0.829 52.798 52.037 -0.113 0.000 0.627 55 A CB -0.654 18.269 19.000 -0.127 0.000 0.815 55 A HN 0.197 nan 8.150 nan 0.000 0.443 56 L N -0.586 120.482 121.223 -0.258 0.000 2.072 56 L HA -0.146 4.218 4.340 0.040 0.000 0.205 56 L C 2.024 178.798 176.870 -0.160 0.000 1.079 56 L CA 1.234 55.829 54.840 -0.409 0.000 0.752 56 L CB -0.528 40.872 42.059 -1.099 0.000 0.906 56 L HN 0.264 nan 8.230 nan 0.000 0.436 57 D N 0.101 120.495 120.400 -0.010 0.000 2.149 57 D HA -0.230 4.435 4.640 0.040 0.000 0.198 57 D C 2.073 178.432 176.300 0.098 0.000 0.990 57 D CA 1.248 55.335 54.000 0.145 0.000 0.839 57 D CB -0.010 40.865 40.800 0.124 0.000 0.948 57 D HN 0.247 nan 8.370 nan 0.000 0.460 58 K N 0.132 120.553 120.400 0.035 0.000 2.025 58 K HA -0.115 4.230 4.320 0.040 0.000 0.207 58 K C 2.141 178.785 176.600 0.072 0.000 1.049 58 K CA 0.552 56.873 56.287 0.057 0.000 0.933 58 K CB -0.189 32.318 32.500 0.013 0.000 0.714 58 K HN -0.033 nan 8.250 nan 0.000 0.438 59 I N 1.658 122.227 120.570 -0.001 0.000 2.286 59 I HA -0.235 3.959 4.170 0.040 0.000 0.248 59 I C 2.360 178.484 176.117 0.011 0.000 1.115 59 I CA 1.385 62.669 61.300 -0.026 0.000 1.392 59 I CB -0.270 37.675 38.000 -0.093 0.000 1.065 59 I HN 0.164 nan 8.210 nan 0.000 0.418 60 R N -0.979 119.552 120.500 0.051 0.000 2.073 60 R HA -0.257 4.107 4.340 0.040 0.000 0.234 60 R C 2.516 178.869 176.300 0.087 0.000 1.134 60 R CA 1.938 58.085 56.100 0.080 0.000 0.952 60 R CB -0.705 29.687 30.300 0.153 0.000 0.850 60 R HN 0.476 nan 8.270 nan 0.000 0.433 61 Y N 1.603 121.913 120.300 0.016 0.000 2.128 61 Y HA -0.206 4.369 4.550 0.041 0.000 0.284 61 Y C 1.883 177.783 175.900 -0.000 0.000 1.154 61 Y CA 2.103 60.208 58.100 0.009 0.000 1.149 61 Y CB -0.110 38.355 38.460 0.009 0.000 0.976 61 Y HN 0.175 nan 8.280 nan 0.000 0.505 62 E N -0.425 119.780 120.200 0.009 0.000 2.153 62 E HA -0.193 4.181 4.350 0.040 0.000 0.194 62 E C 2.266 178.783 176.600 -0.137 0.000 0.988 62 E CA 1.365 57.714 56.400 -0.085 0.000 0.811 62 E CB -0.228 29.482 29.700 0.017 0.000 0.746 62 E HN 0.627 nan 8.360 nan 0.000 0.466 63 S N 0.675 116.319 115.700 -0.093 0.000 2.442 63 S HA -0.090 4.404 4.470 0.040 0.000 0.236 63 S C 1.975 176.513 174.600 -0.103 0.000 1.007 63 S CA 0.548 58.700 58.200 -0.080 0.000 0.965 63 S CB -0.329 62.843 63.200 -0.046 0.000 0.773 63 S HN 0.193 nan 8.310 nan 0.000 0.504 64 L N 1.685 122.810 121.223 -0.164 0.000 2.156 64 L HA -0.033 4.332 4.340 0.040 0.000 0.208 64 L C 3.017 179.793 176.870 -0.157 0.000 1.095 64 L CA 1.585 56.330 54.840 -0.159 0.000 0.770 64 L CB -1.078 40.848 42.059 -0.222 0.000 0.914 64 L HN 0.612 nan 8.230 nan 0.000 0.439 65 T N -5.203 109.232 114.554 -0.198 0.000 3.051 65 T HA -0.012 4.362 4.350 0.040 0.000 0.255 65 T C 0.557 175.204 174.700 -0.089 0.000 1.085 65 T CA 0.068 62.084 62.100 -0.140 0.000 1.109 65 T CB 0.189 68.963 68.868 -0.156 0.000 0.921 65 T HN 0.022 nan 8.240 nan 0.000 0.488 66 D N 1.668 122.017 120.400 -0.085 0.000 2.363 66 D HA 0.378 5.042 4.640 0.040 0.000 0.258 66 D C -2.316 173.953 176.300 -0.052 0.000 1.259 66 D CA -2.456 51.511 54.000 -0.056 0.000 0.921 66 D CB 1.843 42.617 40.800 -0.043 0.000 1.201 66 D HN -0.085 nan 8.370 nan 0.000 0.524 67 P HA -0.149 nan 4.420 nan 0.000 0.218 67 P C 1.374 178.655 177.300 -0.032 0.000 1.148 67 P CA 1.002 64.080 63.100 -0.038 0.000 0.822 67 P CB 0.154 31.836 31.700 -0.031 0.000 0.784 68 S N -0.741 114.942 115.700 -0.029 0.000 2.537 68 S HA -0.101 4.393 4.470 0.040 0.000 0.240 68 S C 1.681 176.262 174.600 -0.031 0.000 0.981 68 S CA 0.778 58.963 58.200 -0.025 0.000 0.948 68 S CB -0.920 62.269 63.200 -0.019 0.000 0.759 68 S HN 0.153 nan 8.310 nan 0.000 0.531 69 K N 0.520 120.896 120.400 -0.039 0.000 2.362 69 K HA 0.177 4.522 4.320 0.040 0.000 0.200 69 K C 1.146 177.712 176.600 -0.058 0.000 1.046 69 K CA 0.757 57.012 56.287 -0.053 0.000 0.952 69 K CB -0.236 32.228 32.500 -0.060 0.000 0.753 69 K HN 0.461 nan 8.250 nan 0.000 0.466 70 L N 0.500 121.696 121.223 -0.045 0.000 2.628 70 L HA 0.021 4.385 4.340 0.040 0.000 0.229 70 L C 0.611 177.461 176.870 -0.033 0.000 1.137 70 L CA -0.103 54.712 54.840 -0.042 0.000 0.909 70 L CB 0.102 42.142 42.059 -0.033 0.000 1.137 70 L HN 0.015 nan 8.230 nan 0.000 0.470 71 D N 0.141 120.523 120.400 -0.030 0.000 2.263 71 D HA -0.127 4.537 4.640 0.040 0.000 0.208 71 D C 2.041 178.327 176.300 -0.023 0.000 0.971 71 D CA 1.280 55.267 54.000 -0.022 0.000 0.867 71 D CB 0.173 40.962 40.800 -0.018 0.000 0.929 71 D HN 0.311 nan 8.370 nan 0.000 0.492 72 S N -0.905 114.775 115.700 -0.034 0.000 2.605 72 S HA 0.422 4.916 4.470 0.040 0.000 0.217 72 S C 0.933 175.511 174.600 -0.037 0.000 0.958 72 S CA 0.044 58.223 58.200 -0.035 0.000 0.919 72 S CB 0.679 63.851 63.200 -0.047 0.000 0.780 72 S HN 0.232 nan 8.310 nan 0.000 0.507 73 G N 0.663 109.442 108.800 -0.035 0.000 2.350 73 G HA2 0.117 4.101 3.960 0.040 0.000 0.274 73 G HA3 0.117 4.101 3.960 0.040 0.000 0.274 73 G C -0.246 174.632 174.900 -0.037 0.000 1.621 73 G CA -0.862 44.220 45.100 -0.030 0.000 0.935 73 G HN 0.061 nan 8.290 nan 0.000 0.694 74 K N -0.097 120.294 120.400 -0.015 0.000 2.243 74 K HA 0.027 4.371 4.320 0.040 0.000 0.201 74 K C 1.098 177.695 176.600 -0.004 0.000 1.051 74 K CA 0.882 57.164 56.287 -0.008 0.000 0.970 74 K CB 0.104 32.609 32.500 0.007 0.000 0.755 74 K HN 0.691 nan 8.250 nan 0.000 0.465 75 E N 1.764 121.966 120.200 0.003 0.000 2.338 75 E HA 0.063 4.437 4.350 0.040 0.000 0.272 75 E C -0.438 176.098 176.600 -0.106 0.000 1.029 75 E CA 0.094 56.513 56.400 0.031 0.000 0.872 75 E CB 0.894 30.701 29.700 0.179 0.000 1.015 75 E HN 0.102 nan 8.360 nan 0.000 0.417 76 L N 4.666 125.879 121.223 -0.016 0.000 2.318 76 L HA 0.402 4.766 4.340 0.040 0.000 0.277 76 L C 0.173 177.078 176.870 0.059 0.000 1.008 76 L CA -0.487 54.309 54.840 -0.072 0.000 0.846 76 L CB 0.270 42.379 42.059 0.083 0.000 1.220 76 L HN 0.658 nan 8.230 nan 0.000 0.423 77 H N 2.667 121.742 119.070 0.008 0.000 2.948 77 H HA 0.647 5.227 4.556 0.040 0.000 0.315 77 H C -1.557 173.768 175.328 -0.004 0.000 1.360 77 H CA -1.066 55.017 56.048 0.058 0.000 1.125 77 H CB 2.351 32.161 29.762 0.080 0.000 1.844 77 H HN 0.324 nan 8.280 nan 0.000 0.529 78 I N 1.990 122.731 120.570 0.285 0.000 2.499 78 I HA 0.224 4.418 4.170 0.040 0.000 0.288 78 I C -1.021 175.179 176.117 0.139 0.000 1.048 78 I CA -0.778 60.616 61.300 0.157 0.000 1.062 78 I CB 1.909 39.957 38.000 0.080 0.000 1.238 78 I HN 0.417 nan 8.210 nan 0.000 0.426 79 N N 7.116 125.861 118.700 0.075 0.000 2.361 79 N HA 0.624 5.388 4.740 0.040 0.000 0.302 79 N C -1.123 174.312 175.510 -0.125 0.000 1.074 79 N CA -0.496 52.531 53.050 -0.039 0.000 0.850 79 N CB 2.671 41.025 38.487 -0.221 0.000 1.228 79 N HN 0.421 nan 8.380 nan 0.000 0.491 80 L N 2.642 123.807 121.223 -0.097 0.000 2.325 80 L HA 0.588 4.952 4.340 0.040 0.000 0.281 80 L C -0.382 176.412 176.870 -0.128 0.000 1.004 80 L CA -0.507 54.286 54.840 -0.078 0.000 0.823 80 L CB 1.227 43.292 42.059 0.010 0.000 1.236 80 L HN 0.350 nan 8.230 nan 0.000 0.415 81 I N 5.393 125.861 120.570 -0.170 0.000 2.466 81 I HA 0.325 4.519 4.170 0.040 0.000 0.279 81 I C -2.375 173.713 176.117 -0.047 0.000 1.033 81 I CA -1.740 59.452 61.300 -0.181 0.000 1.123 81 I CB 2.159 39.936 38.000 -0.370 0.000 1.237 81 I HN 0.309 nan 8.210 nan 0.000 0.460 82 P HA 0.218 nan 4.420 nan 0.000 0.286 82 P C -1.051 176.272 177.300 0.037 0.000 1.261 82 P CA -0.491 62.632 63.100 0.039 0.000 0.821 82 P CB 1.374 33.113 31.700 0.065 0.000 1.013 83 N N 2.406 121.121 118.700 0.026 0.000 2.607 83 N HA 0.099 4.864 4.740 0.040 0.000 0.271 83 N C 0.569 176.096 175.510 0.028 0.000 1.142 83 N CA -0.309 52.758 53.050 0.028 0.000 0.810 83 N CB 1.035 39.533 38.487 0.018 0.000 1.306 83 N HN 0.168 nan 8.380 nan 0.000 0.536 84 K N 1.494 121.913 120.400 0.032 0.000 2.147 84 K HA -0.135 4.209 4.320 0.040 0.000 0.205 84 K C 1.081 177.699 176.600 0.030 0.000 1.049 84 K CA 1.345 57.650 56.287 0.030 0.000 0.936 84 K CB 0.349 32.865 32.500 0.027 0.000 0.722 84 K HN 0.427 nan 8.250 nan 0.000 0.446 85 Q N 0.967 120.785 119.800 0.031 0.000 2.046 85 Q HA -0.132 4.233 4.340 0.040 0.000 0.200 85 Q C 1.347 177.369 176.000 0.038 0.000 0.975 85 Q CA 1.580 57.402 55.803 0.032 0.000 0.836 85 Q CB 0.031 28.788 28.738 0.031 0.000 0.896 85 Q HN 0.255 nan 8.270 nan 0.000 0.428 86 D N -0.645 119.780 120.400 0.040 0.000 2.347 86 D HA 0.010 4.674 4.640 0.040 0.000 0.213 86 D C -0.109 176.228 176.300 0.061 0.000 0.985 86 D CA 0.136 54.169 54.000 0.055 0.000 0.879 86 D CB 0.092 40.922 40.800 0.051 0.000 0.919 86 D HN 0.117 nan 8.370 nan 0.000 0.526 87 R N 0.809 121.335 120.500 0.042 0.000 3.333 87 R HA -0.161 4.203 4.340 0.040 0.000 0.256 87 R C -0.879 175.430 176.300 0.015 0.000 1.010 87 R CA 0.913 57.036 56.100 0.038 0.000 0.680 87 R CB -2.120 28.210 30.300 0.051 0.000 1.102 87 R HN 0.341 nan 8.270 nan 0.000 0.440 88 T N -1.897 112.646 114.554 -0.018 0.000 2.887 88 T HA 0.635 5.009 4.350 0.040 0.000 0.288 88 T C -0.427 174.242 174.700 -0.052 0.000 1.021 88 T CA -1.131 60.914 62.100 -0.091 0.000 1.000 88 T CB 2.287 71.052 68.868 -0.172 0.000 1.034 88 T HN 0.170 nan 8.240 nan 0.000 0.467 89 L N 1.980 123.166 121.223 -0.060 0.000 2.333 89 L HA 0.710 5.075 4.340 0.040 0.000 0.280 89 L C -0.576 176.268 176.870 -0.043 0.000 1.004 89 L CA -0.038 54.796 54.840 -0.010 0.000 0.820 89 L CB 1.895 43.998 42.059 0.072 0.000 1.247 89 L HN 0.928 nan 8.230 nan 0.000 0.416 90 T N 6.148 120.669 114.554 -0.056 0.000 2.797 90 T HA 0.640 5.015 4.350 0.040 0.000 0.279 90 T C -0.490 174.169 174.700 -0.067 0.000 0.991 90 T CA -0.046 62.010 62.100 -0.073 0.000 0.979 90 T CB 1.016 69.824 68.868 -0.101 0.000 0.943 90 T HN 0.366 nan 8.240 nan 0.000 0.444 91 I N 3.467 124.012 120.570 -0.041 0.000 2.354 91 I HA 0.373 4.567 4.170 0.040 0.000 0.286 91 I C -0.391 175.699 176.117 -0.045 0.000 1.007 91 I CA -0.503 60.775 61.300 -0.037 0.000 1.167 91 I CB 1.418 39.413 38.000 -0.008 0.000 1.320 91 I HN 0.314 nan 8.210 nan 0.000 0.458 92 V N 5.524 125.403 119.914 -0.060 0.000 2.459 92 V HA 0.606 4.751 4.120 0.040 0.000 0.295 92 V C -0.555 175.529 176.094 -0.017 0.000 1.029 92 V CA -0.606 61.667 62.300 -0.045 0.000 0.874 92 V CB 1.749 33.536 31.823 -0.059 0.000 0.985 92 V HN 0.852 nan 8.190 nan 0.000 0.438 93 D N 1.102 121.474 120.400 -0.046 0.000 2.477 93 D HA 0.509 5.173 4.640 0.040 0.000 0.234 93 D C 0.151 176.365 176.300 -0.143 0.000 1.048 93 D CA -0.491 53.456 54.000 -0.088 0.000 0.959 93 D CB 1.893 42.617 40.800 -0.127 0.000 1.408 93 D HN 0.503 nan 8.370 nan 0.000 0.496 94 T N -1.670 112.731 114.554 -0.256 0.000 3.240 94 T HA 0.513 4.888 4.350 0.040 0.000 0.248 94 T C 0.897 175.459 174.700 -0.231 0.000 0.929 94 T CA -0.568 61.374 62.100 -0.263 0.000 0.939 94 T CB -0.302 68.326 68.868 -0.400 0.000 1.114 94 T HN 0.532 nan 8.240 nan 0.000 0.558 95 G N 0.914 109.589 108.800 -0.208 0.000 2.489 95 G HA2 0.441 4.425 3.960 0.040 0.000 0.271 95 G HA3 0.441 4.425 3.960 0.040 0.000 0.271 95 G C 0.806 175.613 174.900 -0.155 0.000 1.427 95 G CA -0.761 44.220 45.100 -0.198 0.000 1.057 95 G HN 0.419 nan 8.290 nan 0.000 0.532 96 I N -0.138 120.352 120.570 -0.134 0.000 2.614 96 I HA 0.168 4.362 4.170 0.040 0.000 0.258 96 I C 1.404 177.441 176.117 -0.133 0.000 1.189 96 I CA 1.550 62.760 61.300 -0.151 0.000 1.462 96 I CB -0.530 37.414 38.000 -0.093 0.000 1.092 96 I HN 0.962 nan 8.210 nan 0.000 0.442 97 G N 0.785 109.548 108.800 -0.060 0.000 2.828 97 G HA2 -0.263 3.721 3.960 0.040 0.000 0.463 97 G HA3 -0.263 3.721 3.960 0.040 0.000 0.463 97 G C -0.485 174.479 174.900 0.108 0.000 1.394 97 G CA -0.226 44.880 45.100 0.010 0.000 0.862 97 G HN 0.219 nan 8.290 nan 0.000 0.540 98 M N 1.102 120.756 119.600 0.090 0.000 2.395 98 M HA 0.470 4.974 4.480 0.040 0.000 0.307 98 M C 0.842 177.169 176.300 0.046 0.000 1.091 98 M CA -0.388 54.926 55.300 0.023 0.000 0.919 98 M CB 2.476 35.013 32.600 -0.104 0.000 1.662 98 M HN 1.066 nan 8.290 nan 0.000 0.440 99 T N -1.497 113.002 114.554 -0.093 0.000 2.788 99 T HA 0.236 4.610 4.350 0.040 0.000 0.287 99 T C 0.974 175.571 174.700 -0.171 0.000 1.007 99 T CA -0.549 61.493 62.100 -0.097 0.000 1.005 99 T CB 1.218 69.946 68.868 -0.233 0.000 1.012 99 T HN 0.806 nan 8.240 nan 0.000 0.530 100 K N 0.365 120.592 120.400 -0.287 0.000 2.063 100 K HA -0.129 4.215 4.320 0.040 0.000 0.208 100 K C 2.464 178.878 176.600 -0.310 0.000 1.048 100 K CA 1.334 57.272 56.287 -0.582 0.000 0.928 100 K CB -0.837 31.254 32.500 -0.681 0.000 0.713 100 K HN 0.748 nan 8.250 nan 0.000 0.442 101 A N 1.427 124.125 122.820 -0.203 0.000 1.933 101 A HA -0.191 4.153 4.320 0.040 0.000 0.218 101 A C 1.642 179.133 177.584 -0.155 0.000 1.175 101 A CA 1.898 53.844 52.037 -0.151 0.000 0.628 101 A CB -0.433 18.501 19.000 -0.111 0.000 0.814 101 A HN 0.353 nan 8.150 nan 0.000 0.444 102 D N 0.158 120.454 120.400 -0.173 0.000 2.097 102 D HA -0.119 4.545 4.640 0.040 0.000 0.195 102 D C 1.977 178.154 176.300 -0.205 0.000 0.989 102 D CA 1.152 55.049 54.000 -0.172 0.000 0.827 102 D CB -0.341 40.354 40.800 -0.176 0.000 0.966 102 D HN 0.454 nan 8.370 nan 0.000 0.456 103 L N 0.196 121.281 121.223 -0.230 0.000 2.083 103 L HA -0.117 4.247 4.340 0.040 0.000 0.209 103 L C 2.396 179.152 176.870 -0.190 0.000 1.083 103 L CA 0.833 55.529 54.840 -0.240 0.000 0.752 103 L CB -0.158 41.809 42.059 -0.153 0.000 0.899 103 L HN 0.016 nan 8.230 nan 0.000 0.433 104 I N -1.491 118.958 120.570 -0.200 0.000 3.081 104 I HA -0.065 4.129 4.170 0.040 0.000 0.274 104 I C 1.870 177.927 176.117 -0.101 0.000 1.178 104 I CA 0.478 61.641 61.300 -0.229 0.000 1.460 104 I CB 0.063 37.794 38.000 -0.449 0.000 1.137 104 I HN 0.238 nan 8.210 nan 0.000 0.443 105 N N 0.070 118.713 118.700 -0.094 0.000 2.782 105 N HA 0.089 4.853 4.740 0.040 0.000 0.244 105 N C 1.326 176.814 175.510 -0.036 0.000 1.029 105 N CA 0.561 53.587 53.050 -0.041 0.000 0.999 105 N CB -0.144 38.317 38.487 -0.043 0.000 1.634 105 N HN 0.191 nan 8.380 nan 0.000 0.478 106 N N 1.316 119.977 118.700 -0.066 0.000 2.106 106 N HA 0.019 4.783 4.740 0.040 0.000 0.188 106 N C 1.772 177.251 175.510 -0.052 0.000 1.029 106 N CA 0.813 53.830 53.050 -0.056 0.000 0.848 106 N CB 0.012 38.455 38.487 -0.074 0.000 1.007 106 N HN 0.061 nan 8.380 nan 0.000 0.423 107 L N 0.553 121.725 121.223 -0.086 0.000 2.083 107 L HA -0.079 4.286 4.340 0.040 0.000 0.209 107 L C 2.608 179.480 176.870 0.003 0.000 1.083 107 L CA 1.146 55.937 54.840 -0.083 0.000 0.752 107 L CB -0.764 41.180 42.059 -0.191 0.000 0.899 107 L HN 0.305 nan 8.230 nan 0.000 0.433 108 G N -0.673 108.144 108.800 0.029 0.000 2.422 108 G HA2 -0.295 3.689 3.960 0.040 0.000 0.218 108 G HA3 -0.295 3.689 3.960 0.040 0.000 0.218 108 G C 1.752 176.697 174.900 0.076 0.000 1.146 108 G CA 1.313 46.474 45.100 0.102 0.000 0.769 108 G HN 0.440 nan 8.290 nan 0.000 0.547 109 T N -1.034 113.546 114.554 0.043 0.000 2.857 109 T HA 0.085 4.459 4.350 0.040 0.000 0.266 109 T C 2.366 177.087 174.700 0.034 0.000 1.048 109 T CA 0.885 63.008 62.100 0.037 0.000 1.139 109 T CB -0.165 68.717 68.868 0.023 0.000 0.874 109 T HN 0.186 nan 8.240 nan 0.000 0.455 110 I N 1.327 121.912 120.570 0.025 0.000 2.226 110 I HA -0.095 4.099 4.170 0.040 0.000 0.245 110 I C 2.932 179.083 176.117 0.056 0.000 1.100 110 I CA 1.344 62.661 61.300 0.028 0.000 1.374 110 I CB -0.515 37.489 38.000 0.006 0.000 1.057 110 I HN 0.428 nan 8.210 nan 0.000 0.413 111 A N 0.203 123.070 122.820 0.079 0.000 2.070 111 A HA -0.261 4.083 4.320 0.040 0.000 0.220 111 A C 2.295 179.924 177.584 0.075 0.000 1.159 111 A CA 1.703 53.809 52.037 0.114 0.000 0.656 111 A CB -0.474 18.645 19.000 0.199 0.000 0.800 111 A HN 0.432 nan 8.150 nan 0.000 0.453 112 K N 0.517 120.954 120.400 0.061 0.000 2.002 112 K HA -0.163 4.181 4.320 0.040 0.000 0.209 112 K C 2.264 178.892 176.600 0.046 0.000 1.048 112 K CA 1.950 58.264 56.287 0.045 0.000 0.930 112 K CB -0.210 32.317 32.500 0.045 0.000 0.714 112 K HN 0.589 nan 8.250 nan 0.000 0.438 113 S N -0.649 115.084 115.700 0.054 0.000 2.414 113 S HA 0.000 4.495 4.470 0.040 0.000 0.227 113 S C 2.165 176.822 174.600 0.094 0.000 1.022 113 S CA 0.656 58.892 58.200 0.061 0.000 0.958 113 S CB -0.366 62.867 63.200 0.055 0.000 0.797 113 S HN 0.464 nan 8.310 nan 0.000 0.493 114 G N 1.571 110.437 108.800 0.111 0.000 2.418 114 G HA2 -0.135 3.849 3.960 0.040 0.000 0.217 114 G HA3 -0.135 3.849 3.960 0.040 0.000 0.217 114 G C 1.453 176.447 174.900 0.156 0.000 1.158 114 G CA 1.402 46.606 45.100 0.173 0.000 0.771 114 G HN 0.527 nan 8.290 nan 0.000 0.545 115 T N 0.270 114.882 114.554 0.097 0.000 2.708 115 T HA -0.080 4.295 4.350 0.040 0.000 0.266 115 T C 2.252 176.969 174.700 0.028 0.000 1.037 115 T CA 1.432 63.574 62.100 0.070 0.000 1.146 115 T CB -0.142 68.730 68.868 0.007 0.000 0.865 115 T HN 0.248 nan 8.240 nan 0.000 0.435 116 K N 0.752 121.163 120.400 0.018 0.000 2.026 116 K HA -0.031 4.314 4.320 0.040 0.000 0.208 116 K C 2.558 179.144 176.600 -0.022 0.000 1.048 116 K CA 1.252 57.533 56.287 -0.009 0.000 0.929 116 K CB -0.324 32.183 32.500 0.012 0.000 0.713 116 K HN 0.288 nan 8.250 nan 0.000 0.439 117 A N 0.906 123.746 122.820 0.033 0.000 1.902 117 A HA -0.188 4.156 4.320 0.040 0.000 0.217 117 A C 1.973 179.405 177.584 -0.254 0.000 1.181 117 A CA 1.332 53.401 52.037 0.054 0.000 0.623 117 A CB -0.764 18.434 19.000 0.329 0.000 0.818 117 A HN 0.457 nan 8.150 nan 0.000 0.443 118 F N 0.487 120.024 119.950 -0.688 0.000 2.102 118 F HA -0.181 4.367 4.527 0.035 0.000 0.298 118 F C 2.250 177.701 175.800 -0.582 0.000 1.105 118 F CA 1.724 59.017 58.000 -1.178 0.000 1.239 118 F CB -0.380 38.169 39.000 -0.751 0.000 0.991 118 F HN 0.098 nan 8.300 nan 0.000 0.474 119 M N 0.332 119.690 119.600 -0.404 0.000 2.080 119 M HA -0.233 4.271 4.480 0.040 0.000 0.260 119 M C 2.077 178.198 176.300 -0.298 0.000 1.068 119 M CA 1.726 56.797 55.300 -0.383 0.000 1.109 119 M CB -1.567 30.905 32.600 -0.214 0.000 1.342 119 M HN 0.261 nan 8.290 nan 0.000 0.405 120 E N 0.437 120.516 120.200 -0.203 0.000 2.038 120 E HA -0.164 4.210 4.350 0.040 0.000 0.195 120 E C 2.143 178.664 176.600 -0.131 0.000 1.000 120 E CA 1.498 57.822 56.400 -0.127 0.000 0.803 120 E CB -0.236 29.430 29.700 -0.056 0.000 0.750 120 E HN 0.542 nan 8.360 nan 0.000 0.448 121 A N 1.218 123.941 122.820 -0.163 0.000 1.883 121 A HA -0.201 4.143 4.320 0.040 0.000 0.217 121 A C 2.225 179.720 177.584 -0.147 0.000 1.186 121 A CA 1.293 53.279 52.037 -0.085 0.000 0.624 121 A CB -0.766 18.239 19.000 0.008 0.000 0.822 121 A HN 0.152 nan 8.150 nan 0.000 0.444 122 L N -0.880 120.145 121.223 -0.330 0.000 2.083 122 L HA -0.271 4.093 4.340 0.040 0.000 0.209 122 L C 2.891 179.648 176.870 -0.188 0.000 1.083 122 L CA 1.632 56.279 54.840 -0.323 0.000 0.752 122 L CB -0.643 41.086 42.059 -0.551 0.000 0.899 122 L HN 0.514 nan 8.230 nan 0.000 0.433 123 Q N -0.151 119.549 119.800 -0.167 0.000 2.124 123 Q HA -0.147 4.218 4.340 0.040 0.000 0.202 123 Q C 2.034 177.996 176.000 -0.064 0.000 0.977 123 Q CA 1.498 57.239 55.803 -0.103 0.000 0.850 123 Q CB -0.231 28.453 28.738 -0.089 0.000 0.901 123 Q HN 0.540 nan 8.270 nan 0.000 0.429 124 A N 0.017 122.804 122.820 -0.055 0.000 2.276 124 A HA 0.359 4.703 4.320 0.040 0.000 0.212 124 A C 1.272 178.853 177.584 -0.006 0.000 1.230 124 A CA 0.631 52.656 52.037 -0.020 0.000 0.844 124 A CB -0.292 18.706 19.000 -0.003 0.000 0.860 124 A HN 0.450 nan 8.150 nan 0.000 0.486 125 G N -2.070 106.719 108.800 -0.018 0.000 2.131 125 G HA2 0.118 4.103 3.960 0.040 0.000 0.223 125 G HA3 0.118 4.103 3.960 0.040 0.000 0.223 125 G C 0.429 175.342 174.900 0.022 0.000 0.990 125 G CA 0.243 45.344 45.100 0.003 0.000 0.671 125 G HN 1.494 nan 8.290 nan 0.000 0.521 126 A N -0.466 122.363 122.820 0.015 0.000 2.296 126 A HA 0.631 4.975 4.320 0.040 0.000 0.264 126 A C 0.341 177.950 177.584 0.042 0.000 1.097 126 A CA 0.409 52.486 52.037 0.067 0.000 0.811 126 A CB 0.596 19.676 19.000 0.133 0.000 1.072 126 A HN 0.502 nan 8.150 nan 0.000 0.495 127 D N -0.317 120.144 120.400 0.102 0.000 2.269 127 D HA 0.342 5.006 4.640 0.040 0.000 0.244 127 D C 0.896 177.237 176.300 0.068 0.000 0.992 127 D CA -0.552 53.491 54.000 0.071 0.000 0.894 127 D CB 1.354 42.235 40.800 0.135 0.000 1.248 127 D HN 0.356 nan 8.370 nan 0.000 0.468 128 I N 1.704 122.174 120.570 -0.166 0.000 2.315 128 I HA -0.327 3.867 4.170 0.040 0.000 0.251 128 I C 2.424 178.517 176.117 -0.039 0.000 1.125 128 I CA 1.424 62.644 61.300 -0.134 0.000 1.392 128 I CB -0.180 37.398 38.000 -0.703 0.000 1.065 128 I HN 0.425 nan 8.210 nan 0.000 0.424 129 S N 0.354 116.033 115.700 -0.036 0.000 2.469 129 S HA -0.137 4.357 4.470 0.040 0.000 0.238 129 S C 1.767 176.402 174.600 0.057 0.000 0.998 129 S CA 0.845 59.080 58.200 0.059 0.000 0.957 129 S CB -0.436 62.855 63.200 0.152 0.000 0.764 129 S HN 0.463 nan 8.310 nan 0.000 0.514 130 M N 0.629 120.312 119.600 0.138 0.000 2.618 130 M HA 0.322 4.826 4.480 0.040 0.000 0.240 130 M C 1.787 178.173 176.300 0.144 0.000 1.123 130 M CA 0.175 55.584 55.300 0.183 0.000 1.060 130 M CB -0.391 32.408 32.600 0.331 0.000 1.535 130 M HN 0.367 nan 8.290 nan 0.000 0.507 131 I N 0.648 121.142 120.570 -0.127 0.000 2.236 131 I HA -0.261 3.933 4.170 0.040 0.000 0.249 131 I C 2.125 178.099 176.117 -0.238 0.000 1.102 131 I CA 1.730 62.639 61.300 -0.651 0.000 1.365 131 I CB -0.160 37.431 38.000 -0.682 0.000 1.051 131 I HN 0.350 nan 8.210 nan 0.000 0.420 132 G N -0.386 108.333 108.800 -0.135 0.000 2.448 132 G HA2 -0.250 3.734 3.960 0.040 0.000 0.219 132 G HA3 -0.250 3.734 3.960 0.040 0.000 0.219 132 G C 1.428 176.249 174.900 -0.131 0.000 1.127 132 G CA 0.459 45.495 45.100 -0.106 0.000 0.766 132 G HN 0.545 nan 8.290 nan 0.000 0.552 133 Q N -0.837 118.843 119.800 -0.200 0.000 2.439 133 Q HA 0.018 4.382 4.340 0.040 0.000 0.211 133 Q C 0.860 176.486 176.000 -0.624 0.000 0.978 133 Q CA 0.576 56.114 55.803 -0.442 0.000 0.897 133 Q CB -0.066 28.300 28.738 -0.621 0.000 0.956 133 Q HN 0.636 nan 8.270 nan 0.000 0.483 134 F N -1.265 118.618 119.950 -0.111 0.000 2.654 134 F HA 0.331 4.881 4.527 0.038 0.000 0.303 134 F C 1.261 177.021 175.800 -0.066 0.000 1.099 134 F CA 0.075 58.032 58.000 -0.071 0.000 1.270 134 F CB 0.913 39.869 39.000 -0.073 0.000 1.024 134 F HN 0.014 nan 8.300 nan 0.000 0.548 135 G N 1.063 109.877 108.800 0.023 0.000 2.168 135 G HA2 -0.285 3.700 3.960 0.040 0.000 0.257 135 G HA3 -0.285 3.700 3.960 0.040 0.000 0.257 135 G C 0.555 175.481 174.900 0.042 0.000 0.997 135 G CA 0.670 45.777 45.100 0.012 0.000 0.708 135 G HN 0.686 nan 8.290 nan 0.000 0.520 136 V N -3.124 116.821 119.914 0.051 0.000 3.078 136 V HA 0.684 4.828 4.120 0.040 0.000 0.344 136 V C 1.912 178.056 176.094 0.084 0.000 1.409 136 V CA 0.941 63.327 62.300 0.143 0.000 1.146 136 V CB 0.041 31.997 31.823 0.222 0.000 1.126 136 V HN 0.791 nan 8.190 nan 0.000 0.513 137 G N 0.856 109.645 108.800 -0.018 0.000 2.485 137 G HA2 -0.319 3.665 3.960 0.040 0.000 0.221 137 G HA3 -0.319 3.665 3.960 0.040 0.000 0.221 137 G C 1.138 176.018 174.900 -0.033 0.000 1.115 137 G CA 1.347 46.417 45.100 -0.051 0.000 0.751 137 G HN 0.622 nan 8.290 nan 0.000 0.567 138 F N 1.021 120.849 119.950 -0.204 0.000 2.115 138 F HA -0.213 4.338 4.527 0.040 0.000 0.300 138 F C 2.193 177.820 175.800 -0.289 0.000 1.092 138 F CA 1.370 59.176 58.000 -0.323 0.000 1.245 138 F CB -0.279 38.394 39.000 -0.545 0.000 0.995 138 F HN 0.237 nan 8.300 nan 0.000 0.481 139 Y N 0.323 120.577 120.300 -0.076 0.000 2.571 139 Y HA -0.077 4.496 4.550 0.039 0.000 0.294 139 Y C 2.759 178.628 175.900 -0.051 0.000 1.141 139 Y CA 0.861 58.915 58.100 -0.077 0.000 1.308 139 Y CB -1.184 37.295 38.460 0.031 0.000 1.002 139 Y HN 0.237 nan 8.280 nan 0.000 0.551 140 S N -0.422 115.276 115.700 -0.004 0.000 2.507 140 S HA -0.134 4.360 4.470 0.040 0.000 0.235 140 S C 2.196 176.761 174.600 -0.059 0.000 0.988 140 S CA 0.544 58.747 58.200 0.005 0.000 0.944 140 S CB -0.490 62.710 63.200 0.001 0.000 0.762 140 S HN 0.364 nan 8.310 nan 0.000 0.526 141 A N 0.759 123.426 122.820 -0.255 0.000 2.024 141 A HA -0.023 4.321 4.320 0.040 0.000 0.220 141 A C 1.721 178.999 177.584 -0.511 0.000 1.164 141 A CA 1.235 53.007 52.037 -0.442 0.000 0.643 141 A CB -1.074 17.479 19.000 -0.745 0.000 0.806 141 A HN 0.686 nan 8.150 nan 0.000 0.451 142 Y N -0.053 120.142 120.300 -0.175 0.000 2.616 142 Y HA 0.059 4.633 4.550 0.039 0.000 0.296 142 Y C 1.860 177.711 175.900 -0.081 0.000 1.154 142 Y CA 0.415 58.458 58.100 -0.095 0.000 1.325 142 Y CB -0.458 37.987 38.460 -0.024 0.000 1.007 142 Y HN 0.214 nan 8.280 nan 0.000 0.542 143 L N -0.657 120.560 121.223 -0.011 0.000 2.079 143 L HA -0.196 4.168 4.340 0.040 0.000 0.210 143 L C 2.056 178.857 176.870 -0.114 0.000 1.081 143 L CA 1.587 56.413 54.840 -0.024 0.000 0.752 143 L CB -0.536 41.529 42.059 0.010 0.000 0.896 143 L HN 0.302 nan 8.230 nan 0.000 0.433 144 V N -5.005 114.722 119.914 -0.312 0.000 3.612 144 V HA 0.485 4.630 4.120 0.040 0.000 0.268 144 V C 0.704 176.631 176.094 -0.278 0.000 1.365 144 V CA 0.043 62.123 62.300 -0.367 0.000 1.044 144 V CB 0.043 31.377 31.823 -0.814 0.000 0.820 144 V HN 0.123 nan 8.190 nan 0.000 0.444 145 A N 1.452 124.097 122.820 -0.291 0.000 2.318 145 A HA 0.671 5.015 4.320 0.040 0.000 0.324 145 A C 0.867 178.413 177.584 -0.063 0.000 1.170 145 A CA 0.074 51.982 52.037 -0.215 0.000 0.810 145 A CB 1.119 19.910 19.000 -0.348 0.000 1.198 145 A HN 0.535 nan 8.150 nan 0.000 0.484 146 E N 1.626 121.847 120.200 0.034 0.000 2.299 146 E HA 0.058 4.432 4.350 0.040 0.000 0.193 146 E C 0.426 177.131 176.600 0.174 0.000 0.998 146 E CA 0.655 57.124 56.400 0.114 0.000 0.851 146 E CB 0.217 29.966 29.700 0.083 0.000 0.795 146 E HN 0.473 nan 8.360 nan 0.000 0.492 147 K N 0.588 121.076 120.400 0.146 0.000 2.523 147 K HA 0.415 4.759 4.320 0.040 0.000 0.257 147 K C -1.938 174.805 176.600 0.239 0.000 0.932 147 K CA -0.719 55.688 56.287 0.201 0.000 0.812 147 K CB 2.722 35.251 32.500 0.048 0.000 1.326 147 K HN -0.053 nan 8.250 nan 0.000 0.433 148 V N 2.468 122.554 119.914 0.287 0.000 2.531 148 V HA 0.441 4.585 4.120 0.040 0.000 0.301 148 V C -0.761 175.633 176.094 0.499 0.000 1.034 148 V CA -0.690 61.787 62.300 0.295 0.000 0.865 148 V CB 1.935 33.847 31.823 0.149 0.000 0.995 148 V HN 0.864 nan 8.190 nan 0.000 0.424 149 T N 4.000 118.812 114.554 0.430 0.000 2.823 149 T HA 0.685 5.059 4.350 0.040 0.000 0.279 149 T C -0.565 174.365 174.700 0.384 0.000 0.998 149 T CA -0.489 61.873 62.100 0.436 0.000 0.994 149 T CB 1.847 70.949 68.868 0.389 0.000 0.960 149 T HN 0.353 nan 8.240 nan 0.000 0.448 150 V N 4.583 124.765 119.914 0.447 0.000 2.483 150 V HA 0.458 4.602 4.120 0.040 0.000 0.297 150 V C -0.710 175.508 176.094 0.207 0.000 1.027 150 V CA -0.916 61.534 62.300 0.249 0.000 0.855 150 V CB 1.630 33.516 31.823 0.103 0.000 0.995 150 V HN 0.736 nan 8.190 nan 0.000 0.424 151 I N 3.804 124.451 120.570 0.128 0.000 2.377 151 I HA 0.646 4.840 4.170 0.040 0.000 0.293 151 I C 0.187 176.348 176.117 0.074 0.000 0.987 151 I CA 0.092 61.461 61.300 0.116 0.000 1.185 151 I CB 1.553 39.603 38.000 0.084 0.000 1.341 151 I HN 0.679 nan 8.210 nan 0.000 0.455 152 T N 5.212 119.823 114.554 0.095 0.000 2.894 152 T HA 0.607 4.981 4.350 0.040 0.000 0.309 152 T C -1.350 173.402 174.700 0.086 0.000 1.208 152 T CA -0.640 61.498 62.100 0.063 0.000 1.016 152 T CB 1.842 70.733 68.868 0.037 0.000 1.192 152 T HN 0.579 nan 8.240 nan 0.000 0.491 153 K N 2.445 122.881 120.400 0.060 0.000 2.615 153 K HA 0.406 4.750 4.320 0.040 0.000 0.249 153 K C -1.682 174.965 176.600 0.078 0.000 0.977 153 K CA -0.708 55.615 56.287 0.059 0.000 0.833 153 K CB 0.742 33.246 32.500 0.006 0.000 1.208 153 K HN 0.706 nan 8.250 nan 0.000 0.443 154 H N 3.653 122.736 119.070 0.023 0.000 2.479 154 H HA 0.346 4.926 4.556 0.040 0.000 0.335 154 H C 0.164 175.496 175.328 0.007 0.000 1.142 154 H CA -0.228 55.826 56.048 0.010 0.000 1.234 154 H CB 1.545 31.321 29.762 0.023 0.000 1.503 154 H HN 0.678 nan 8.280 nan 0.000 0.510 155 N N 2.231 120.852 118.700 -0.131 0.000 2.137 155 N HA -0.157 4.607 4.740 0.040 0.000 0.190 155 N C 0.318 175.927 175.510 0.165 0.000 1.017 155 N CA 1.208 54.252 53.050 -0.011 0.000 0.859 155 N CB 0.085 38.507 38.487 -0.110 0.000 1.002 155 N HN 0.615 nan 8.380 nan 0.000 0.428 156 D N -0.044 120.622 120.400 0.442 0.000 2.319 156 D HA 0.077 4.741 4.640 0.040 0.000 0.230 156 D C -0.108 176.275 176.300 0.139 0.000 1.094 156 D CA 0.438 54.570 54.000 0.219 0.000 0.856 156 D CB 0.275 41.178 40.800 0.172 0.000 0.915 156 D HN 0.190 nan 8.370 nan 0.000 0.517 157 D N -0.469 120.022 120.400 0.152 0.000 2.643 157 D HA 0.173 4.838 4.640 0.040 0.000 0.283 157 D C -0.803 175.533 176.300 0.059 0.000 1.242 157 D CA -0.523 53.558 54.000 0.134 0.000 0.863 157 D CB 1.641 42.562 40.800 0.203 0.000 1.382 157 D HN -0.309 nan 8.370 nan 0.000 0.444 158 E N -0.027 120.146 120.200 -0.045 0.000 2.342 158 E HA 0.224 4.598 4.350 0.040 0.000 0.257 158 E C -0.544 175.794 176.600 -0.436 0.000 1.150 158 E CA -0.160 56.071 56.400 -0.282 0.000 0.926 158 E CB 0.672 30.070 29.700 -0.503 0.000 1.074 158 E HN 0.235 nan 8.360 nan 0.000 0.449 159 Q N 1.282 120.871 119.800 -0.352 0.000 2.304 159 Q HA 0.165 4.529 4.340 0.040 0.000 0.260 159 Q C -1.410 174.340 176.000 -0.418 0.000 0.965 159 Q CA 0.040 55.697 55.803 -0.243 0.000 0.898 159 Q CB 0.342 29.014 28.738 -0.110 0.000 1.196 159 Q HN 0.431 nan 8.270 nan 0.000 0.402 160 Y N 0.911 121.249 120.300 0.065 0.000 2.524 160 Y HA 0.669 5.243 4.550 0.040 0.000 0.344 160 Y C -0.288 175.682 175.900 0.116 0.000 1.012 160 Y CA -0.987 57.168 58.100 0.092 0.000 1.068 160 Y CB 2.179 40.700 38.460 0.102 0.000 1.249 160 Y HN 0.662 nan 8.280 nan 0.000 0.468 161 A N 2.019 125.038 122.820 0.332 0.000 2.318 161 A HA 0.542 4.886 4.320 0.040 0.000 0.317 161 A C -1.768 176.034 177.584 0.362 0.000 1.159 161 A CA -0.561 51.649 52.037 0.289 0.000 0.799 161 A CB 0.317 19.440 19.000 0.205 0.000 1.194 161 A HN 0.855 nan 8.150 nan 0.000 0.479 162 W N 2.025 123.424 121.300 0.164 0.000 2.570 162 W HA 0.677 5.362 4.660 0.041 0.000 0.337 162 W C -0.252 176.392 176.519 0.208 0.000 1.067 162 W CA -0.238 57.214 57.345 0.178 0.000 1.229 162 W CB 1.046 30.553 29.460 0.079 0.000 1.355 162 W HN 0.763 nan 8.180 nan 0.000 0.555 163 E N 3.179 123.231 120.200 -0.247 0.000 2.372 163 E HA 0.478 4.852 4.350 0.040 0.000 0.279 163 E C -1.855 174.398 176.600 -0.578 0.000 0.946 163 E CA -0.661 55.613 56.400 -0.209 0.000 0.769 163 E CB 2.120 31.824 29.700 0.006 0.000 1.230 163 E HN 0.266 nan 8.360 nan 0.000 0.442 164 S N 1.362 116.928 115.700 -0.224 0.000 2.543 164 S HA 0.324 4.818 4.470 0.040 0.000 0.273 164 S C -1.014 173.760 174.600 0.289 0.000 1.152 164 S CA -0.538 57.660 58.200 -0.003 0.000 0.910 164 S CB 1.561 64.827 63.200 0.109 0.000 1.105 164 S HN 0.348 nan 8.310 nan 0.000 0.465 165 S N 3.005 118.830 115.700 0.208 0.000 2.573 165 S HA 0.625 5.120 4.470 0.040 0.000 0.244 165 S C 0.902 175.607 174.600 0.174 0.000 0.984 165 S CA 0.185 58.530 58.200 0.242 0.000 1.001 165 S CB -0.313 62.962 63.200 0.126 0.000 0.788 165 S HN 1.578 nan 8.310 nan 0.000 0.456 166 A N 1.370 124.267 122.820 0.128 0.000 5.699 166 A HA 0.080 4.424 4.320 0.040 0.000 0.280 166 A C 1.457 179.094 177.584 0.089 0.000 2.071 166 A CA 0.603 52.635 52.037 -0.009 0.000 0.714 166 A CB -1.884 16.975 19.000 -0.235 0.000 1.162 166 A HN 1.806 nan 8.150 nan 0.000 0.363 167 G N -1.865 106.956 108.800 0.036 0.000 2.180 167 G HA2 0.297 4.281 3.960 0.040 0.000 0.263 167 G HA3 0.297 4.281 3.960 0.040 0.000 0.263 167 G C 1.397 176.357 174.900 0.101 0.000 0.989 167 G CA 1.176 46.309 45.100 0.055 0.000 0.692 167 G HN 3.179 nan 8.290 nan 0.000 0.526 168 G N -2.251 106.667 108.800 0.197 0.000 2.176 168 G HA2 0.172 4.156 3.960 0.040 0.000 0.232 168 G HA3 0.172 4.156 3.960 0.040 0.000 0.232 168 G C 0.550 175.661 174.900 0.352 0.000 0.986 168 G CA 1.344 46.617 45.100 0.287 0.000 0.643 168 G HN 2.515 nan 8.290 nan 0.000 0.522 169 S N -0.539 115.313 115.700 0.254 0.000 2.667 169 S HA 0.940 5.434 4.470 0.040 0.000 0.292 169 S C -0.601 173.951 174.600 -0.079 0.000 1.126 169 S CA -0.295 57.888 58.200 -0.029 0.000 0.881 169 S CB 2.642 65.778 63.200 -0.106 0.000 1.132 169 S HN 1.684 nan 8.310 nan 0.000 0.492 170 F N -1.207 118.475 119.950 -0.446 0.000 2.643 170 F HA 0.884 5.436 4.527 0.042 0.000 0.314 170 F C -0.558 175.056 175.800 -0.310 0.000 1.096 170 F CA -0.730 56.947 58.000 -0.537 0.000 0.953 170 F CB 1.335 39.773 39.000 -0.936 0.000 1.345 170 F HN 0.816 nan 8.300 nan 0.000 0.468 171 T N -0.462 113.992 114.554 -0.166 0.000 2.908 171 T HA 0.838 5.212 4.350 0.040 0.000 0.290 171 T C -1.378 173.398 174.700 0.128 0.000 1.034 171 T CA -0.812 61.261 62.100 -0.047 0.000 1.010 171 T CB 1.704 70.533 68.868 -0.066 0.000 1.068 171 T HN 0.761 nan 8.240 nan 0.000 0.481 172 V N 2.142 122.216 119.914 0.267 0.000 2.709 172 V HA 0.797 4.941 4.120 0.040 0.000 0.308 172 V C -0.380 175.865 176.094 0.252 0.000 1.062 172 V CA -1.116 61.367 62.300 0.306 0.000 0.901 172 V CB 2.018 34.052 31.823 0.351 0.000 1.003 172 V HN 1.203 nan 8.190 nan 0.000 0.425 173 R N 0.992 121.651 120.500 0.265 0.000 2.771 173 R HA 0.697 5.061 4.340 0.040 0.000 0.274 173 R C -0.820 175.669 176.300 0.314 0.000 0.987 173 R CA -0.645 55.596 56.100 0.236 0.000 0.908 173 R CB 1.538 31.924 30.300 0.143 0.000 1.213 173 R HN 0.471 nan 8.270 nan 0.000 0.468 174 T N 1.745 116.442 114.554 0.238 0.000 2.902 174 T HA -0.009 4.365 4.350 0.040 0.000 0.301 174 T C -0.490 174.231 174.700 0.034 0.000 1.012 174 T CA 0.478 62.620 62.100 0.069 0.000 1.151 174 T CB 0.413 69.287 68.868 0.010 0.000 0.946 174 T HN 0.521 nan 8.240 nan 0.000 0.542 175 D N 1.555 121.945 120.400 -0.017 0.000 2.225 175 D HA 0.281 4.945 4.640 0.040 0.000 0.248 175 D C 1.146 177.440 176.300 -0.010 0.000 1.096 175 D CA -0.475 53.535 54.000 0.018 0.000 0.863 175 D CB 0.996 41.815 40.800 0.033 0.000 1.156 175 D HN 0.521 nan 8.370 nan 0.000 0.450 176 T N 0.253 114.812 114.554 0.009 0.000 3.054 176 T HA 0.347 4.722 4.350 0.040 0.000 0.255 176 T C 1.216 175.922 174.700 0.010 0.000 1.035 176 T CA -0.145 61.956 62.100 0.002 0.000 0.941 176 T CB 0.088 68.961 68.868 0.007 0.000 1.026 176 T HN 0.306 nan 8.240 nan 0.000 0.533 177 G N 1.350 110.162 108.800 0.019 0.000 2.518 177 G HA2 0.154 4.138 3.960 0.040 0.000 0.284 177 G HA3 0.154 4.138 3.960 0.040 0.000 0.284 177 G C -0.219 174.691 174.900 0.017 0.000 1.362 177 G CA -0.654 44.460 45.100 0.023 0.000 1.065 177 G HN 0.586 nan 8.290 nan 0.000 0.561 178 E N 0.569 120.781 120.200 0.020 0.000 2.493 178 E HA 0.065 4.439 4.350 0.040 0.000 0.255 178 E C -2.015 174.593 176.600 0.013 0.000 0.999 178 E CA -1.150 55.261 56.400 0.018 0.000 0.934 178 E CB 0.216 29.930 29.700 0.023 0.000 0.940 178 E HN -0.013 nan 8.360 nan 0.000 0.473 179 P HA -0.076 nan 4.420 nan 0.000 0.264 179 P C 0.262 177.565 177.300 0.004 0.000 1.193 179 P CA 0.403 63.503 63.100 -0.000 0.000 0.763 179 P CB 0.443 32.142 31.700 -0.003 0.000 0.810 180 M N 1.392 120.992 119.600 -0.000 0.000 2.441 180 M HA 0.236 4.741 4.480 0.040 0.000 0.244 180 M C 1.175 177.471 176.300 -0.007 0.000 1.122 180 M CA 1.084 56.386 55.300 0.002 0.000 1.041 180 M CB -0.171 32.429 32.600 0.001 0.000 1.438 180 M HN 0.489 nan 8.290 nan 0.000 0.484 181 G N 2.144 110.937 108.800 -0.012 0.000 4.526 181 G HA2 -0.301 3.683 3.960 0.040 0.000 0.217 181 G HA3 -0.301 3.683 3.960 0.040 0.000 0.217 181 G C 0.217 175.096 174.900 -0.034 0.000 1.428 181 G CA 0.353 45.441 45.100 -0.020 0.000 0.928 181 G HN 0.682 nan 8.290 nan 0.000 0.639 182 R N 0.055 120.527 120.500 -0.046 0.000 2.633 182 R HA 0.549 4.913 4.340 0.040 0.000 0.255 182 R C 0.016 176.269 176.300 -0.078 0.000 1.106 182 R CA 0.714 56.774 56.100 -0.066 0.000 0.959 182 R CB 0.770 31.013 30.300 -0.095 0.000 1.259 182 R HN 2.298 nan 8.270 nan 0.000 0.453 183 G N 0.903 109.662 108.800 -0.069 0.000 2.278 183 G HA2 0.058 4.042 3.960 0.040 0.000 0.265 183 G HA3 0.058 4.042 3.960 0.040 0.000 0.265 183 G C -1.544 173.325 174.900 -0.052 0.000 1.329 183 G CA -0.377 44.675 45.100 -0.081 0.000 1.017 183 G HN 0.560 nan 8.290 nan 0.000 0.472 184 T N 0.332 114.850 114.554 -0.061 0.000 2.952 184 T HA 0.614 4.988 4.350 0.040 0.000 0.305 184 T C -0.734 173.943 174.700 -0.039 0.000 1.064 184 T CA -0.522 61.547 62.100 -0.051 0.000 1.008 184 T CB 1.924 70.741 68.868 -0.085 0.000 1.078 184 T HN 0.758 nan 8.240 nan 0.000 0.459 185 K N 2.565 122.956 120.400 -0.015 0.000 2.413 185 K HA 0.680 5.024 4.320 0.040 0.000 0.257 185 K C -1.383 175.228 176.600 0.018 0.000 0.946 185 K CA -0.638 55.645 56.287 -0.008 0.000 0.823 185 K CB 1.164 33.662 32.500 -0.003 0.000 1.109 185 K HN 0.356 nan 8.250 nan 0.000 0.427 186 V N 6.521 126.445 119.914 0.017 0.000 2.347 186 V HA 0.380 4.525 4.120 0.040 0.000 0.280 186 V C -0.184 175.919 176.094 0.016 0.000 1.021 186 V CA -0.674 61.661 62.300 0.058 0.000 0.847 186 V CB 1.013 32.891 31.823 0.091 0.000 0.990 186 V HN 0.718 nan 8.190 nan 0.000 0.444 187 I N 6.260 126.840 120.570 0.015 0.000 2.328 187 I HA 0.373 4.567 4.170 0.040 0.000 0.287 187 I C -0.403 175.610 176.117 -0.173 0.000 1.012 187 I CA -0.331 60.909 61.300 -0.101 0.000 1.195 187 I CB 1.288 39.214 38.000 -0.123 0.000 1.350 187 I HN 0.370 nan 8.210 nan 0.000 0.464 188 L N 6.823 127.928 121.223 -0.197 0.000 2.268 188 L HA 0.294 4.658 4.340 0.040 0.000 0.289 188 L C -0.307 176.419 176.870 -0.241 0.000 1.064 188 L CA -0.599 54.118 54.840 -0.206 0.000 0.824 188 L CB -0.120 41.813 42.059 -0.211 0.000 1.202 188 L HN 0.534 nan 8.230 nan 0.000 0.433 189 H N 4.026 123.063 119.070 -0.054 0.000 3.089 189 H HA 0.255 4.835 4.556 0.040 0.000 0.262 189 H C -0.122 175.174 175.328 -0.052 0.000 1.160 189 H CA -0.186 55.846 56.048 -0.026 0.000 1.482 189 H CB 0.185 29.951 29.762 0.006 0.000 1.511 189 H HN 0.421 nan 8.280 nan 0.000 0.483 190 L N 3.241 124.477 121.223 0.022 0.000 2.426 190 L HA 0.122 4.486 4.340 0.040 0.000 0.271 190 L C 0.632 177.513 176.870 0.019 0.000 1.169 190 L CA -0.331 54.498 54.840 -0.018 0.000 0.836 190 L CB 0.549 42.604 42.059 -0.007 0.000 1.112 190 L HN 0.550 nan 8.230 nan 0.000 0.465 191 K N 1.831 122.232 120.400 0.002 0.000 2.414 191 K HA -0.059 4.286 4.320 0.040 0.000 0.272 191 K C 1.132 177.752 176.600 0.033 0.000 0.993 191 K CA 0.008 56.311 56.287 0.026 0.000 0.964 191 K CB 0.610 33.125 32.500 0.025 0.000 0.925 191 K HN 0.650 nan 8.250 nan 0.000 0.487 192 E N 1.877 122.098 120.200 0.036 0.000 2.204 192 E HA -0.230 4.144 4.350 0.040 0.000 0.195 192 E C 0.453 177.070 176.600 0.030 0.000 0.990 192 E CA 1.656 58.075 56.400 0.032 0.000 0.821 192 E CB 0.034 29.752 29.700 0.030 0.000 0.750 192 E HN 0.636 nan 8.360 nan 0.000 0.477 193 D N 0.064 120.484 120.400 0.034 0.000 2.325 193 D HA -0.056 4.608 4.640 0.040 0.000 0.225 193 D C 0.638 176.960 176.300 0.038 0.000 1.096 193 D CA 0.046 54.066 54.000 0.032 0.000 0.844 193 D CB 0.233 41.057 40.800 0.039 0.000 0.925 193 D HN 0.120 nan 8.370 nan 0.000 0.513 194 Q N 0.188 120.020 119.800 0.052 0.000 2.165 194 Q HA 0.104 4.468 4.340 0.040 0.000 0.245 194 Q C 0.936 176.991 176.000 0.092 0.000 0.841 194 Q CA 0.168 56.036 55.803 0.109 0.000 1.078 194 Q CB 0.743 29.568 28.738 0.146 0.000 1.169 194 Q HN 0.444 nan 8.270 nan 0.000 0.475 195 T N -2.960 111.603 114.554 0.015 0.000 3.148 195 T HA -0.069 4.305 4.350 0.040 0.000 0.253 195 T C 1.436 176.104 174.700 -0.053 0.000 1.134 195 T CA 0.572 62.677 62.100 0.009 0.000 1.051 195 T CB 0.047 68.919 68.868 0.007 0.000 0.959 195 T HN 0.460 nan 8.240 nan 0.000 0.525 196 E N 0.579 120.671 120.200 -0.180 0.000 2.209 196 E HA -0.240 4.134 4.350 0.040 0.000 0.196 196 E C 0.905 177.315 176.600 -0.316 0.000 0.993 196 E CA 1.094 57.316 56.400 -0.296 0.000 0.819 196 E CB -0.817 28.608 29.700 -0.458 0.000 0.745 196 E HN 0.656 nan 8.360 nan 0.000 0.477 197 Y N 0.802 121.141 120.300 0.065 0.000 2.632 197 Y HA 0.128 4.700 4.550 0.038 0.000 0.301 197 Y C 1.682 177.632 175.900 0.084 0.000 1.172 197 Y CA 0.388 58.557 58.100 0.115 0.000 1.328 197 Y CB -0.012 38.565 38.460 0.194 0.000 1.016 197 Y HN 0.052 nan 8.280 nan 0.000 0.529 198 L N -0.772 120.519 121.223 0.113 0.000 2.585 198 L HA 0.115 4.480 4.340 0.040 0.000 0.226 198 L C 0.388 177.291 176.870 0.055 0.000 1.113 198 L CA 0.136 55.024 54.840 0.081 0.000 0.876 198 L CB 0.168 42.258 42.059 0.051 0.000 1.072 198 L HN -0.038 nan 8.230 nan 0.000 0.468 199 E N 0.553 120.772 120.200 0.033 0.000 2.259 199 E HA -0.010 4.364 4.350 0.040 0.000 0.281 199 E C 0.884 177.502 176.600 0.031 0.000 1.027 199 E CA -0.017 56.392 56.400 0.015 0.000 0.838 199 E CB 1.300 30.987 29.700 -0.021 0.000 1.066 199 E HN 0.060 nan 8.360 nan 0.000 0.401 200 E N 4.000 124.217 120.200 0.030 0.000 2.049 200 E HA -0.307 4.067 4.350 0.040 0.000 0.198 200 E C 1.720 178.335 176.600 0.024 0.000 1.007 200 E CA 1.723 58.143 56.400 0.033 0.000 0.809 200 E CB 0.120 29.836 29.700 0.027 0.000 0.749 200 E HN 0.541 nan 8.360 nan 0.000 0.450 201 R N 0.106 120.612 120.500 0.011 0.000 2.148 201 R HA -0.090 4.274 4.340 0.040 0.000 0.223 201 R C 2.218 178.522 176.300 0.007 0.000 1.088 201 R CA 1.299 57.401 56.100 0.005 0.000 0.985 201 R CB -0.305 29.993 30.300 -0.004 0.000 0.880 201 R HN -0.006 nan 8.270 nan 0.000 0.451 202 R N 1.636 122.141 120.500 0.008 0.000 2.073 202 R HA 0.103 4.468 4.340 0.040 0.000 0.229 202 R C 2.133 178.471 176.300 0.063 0.000 1.120 202 R CA 1.279 57.386 56.100 0.012 0.000 0.967 202 R CB -0.467 29.809 30.300 -0.039 0.000 0.862 202 R HN 0.328 nan 8.270 nan 0.000 0.436 203 I N 0.510 121.126 120.570 0.077 0.000 2.226 203 I HA -0.246 3.948 4.170 0.040 0.000 0.245 203 I C 2.191 178.334 176.117 0.044 0.000 1.100 203 I CA 1.379 62.733 61.300 0.089 0.000 1.374 203 I CB -0.243 37.814 38.000 0.095 0.000 1.057 203 I HN 0.149 nan 8.210 nan 0.000 0.413 204 K N 0.528 120.945 120.400 0.028 0.000 2.057 204 K HA -0.234 4.110 4.320 0.040 0.000 0.206 204 K C 2.092 178.686 176.600 -0.010 0.000 1.050 204 K CA 1.502 57.793 56.287 0.006 0.000 0.935 204 K CB -0.172 32.330 32.500 0.002 0.000 0.715 204 K HN 0.319 nan 8.250 nan 0.000 0.439 205 E N 1.058 121.256 120.200 -0.004 0.000 2.049 205 E HA -0.231 4.143 4.350 0.040 0.000 0.198 205 E C 1.939 178.524 176.600 -0.025 0.000 1.007 205 E CA 1.457 57.846 56.400 -0.017 0.000 0.809 205 E CB -0.068 29.630 29.700 -0.002 0.000 0.749 205 E HN 0.242 nan 8.360 nan 0.000 0.450 206 I N 0.238 120.820 120.570 0.019 0.000 2.252 206 I HA -0.232 3.962 4.170 0.040 0.000 0.245 206 I C 2.401 178.525 176.117 0.012 0.000 1.102 206 I CA 0.539 61.868 61.300 0.049 0.000 1.385 206 I CB -0.107 37.945 38.000 0.087 0.000 1.064 206 I HN 0.064 nan 8.210 nan 0.000 0.414 207 V N 1.100 121.004 119.914 -0.016 0.000 2.343 207 V HA -0.326 3.819 4.120 0.040 0.000 0.247 207 V C 2.545 178.590 176.094 -0.081 0.000 1.051 207 V CA 2.061 64.338 62.300 -0.037 0.000 1.036 207 V CB -0.696 31.109 31.823 -0.030 0.000 0.654 207 V HN 0.427 nan 8.190 nan 0.000 0.451 208 K N 0.427 120.771 120.400 -0.095 0.000 2.026 208 K HA -0.259 4.086 4.320 0.040 0.000 0.208 208 K C 2.317 178.803 176.600 -0.191 0.000 1.048 208 K CA 2.008 58.212 56.287 -0.138 0.000 0.929 208 K CB -0.207 32.230 32.500 -0.106 0.000 0.713 208 K HN 0.380 nan 8.250 nan 0.000 0.439 209 K N -0.689 119.581 120.400 -0.216 0.000 2.057 209 K HA -0.180 4.164 4.320 0.040 0.000 0.207 209 K C 1.476 177.819 176.600 -0.428 0.000 1.049 209 K CA 1.643 57.709 56.287 -0.367 0.000 0.931 209 K CB 0.034 32.223 32.500 -0.519 0.000 0.714 209 K HN 0.381 nan 8.250 nan 0.000 0.440 210 H N -2.065 116.954 119.070 -0.084 0.000 3.046 210 H HA 0.246 4.819 4.556 0.028 0.000 0.262 210 H C 0.374 175.654 175.328 -0.079 0.000 1.044 210 H CA 0.186 56.191 56.048 -0.071 0.000 1.209 210 H CB 1.348 31.065 29.762 -0.075 0.000 1.507 210 H HN 0.034 nan 8.280 nan 0.000 0.507 211 S N 0.503 116.193 115.700 -0.017 0.000 2.952 211 S HA 0.027 4.521 4.470 0.040 0.000 0.251 211 S C 1.588 176.120 174.600 -0.114 0.000 1.021 211 S CA -0.247 57.934 58.200 -0.031 0.000 1.067 211 S CB 1.359 64.548 63.200 -0.018 0.000 1.002 211 S HN 0.339 nan 8.310 nan 0.000 0.574 212 Q N 0.590 120.226 119.800 -0.275 0.000 2.167 212 Q HA -0.019 4.345 4.340 0.040 0.000 0.202 212 Q C 0.068 175.732 176.000 -0.560 0.000 0.970 212 Q CA 1.570 57.062 55.803 -0.519 0.000 0.855 212 Q CB -0.027 28.189 28.738 -0.871 0.000 0.911 212 Q HN 0.534 nan 8.270 nan 0.000 0.438 213 F N 0.412 120.363 119.950 0.001 0.000 2.684 213 F HA 0.305 4.849 4.527 0.028 0.000 0.298 213 F C 0.184 175.980 175.800 -0.007 0.000 1.120 213 F CA -0.760 57.236 58.000 -0.008 0.000 1.332 213 F CB 0.333 39.326 39.000 -0.011 0.000 0.986 213 F HN -0.049 nan 8.300 nan 0.000 0.524 214 I N 0.947 121.585 120.570 0.114 0.000 2.683 214 I HA -0.029 4.166 4.170 0.040 0.000 0.286 214 I C 1.576 177.730 176.117 0.062 0.000 1.175 214 I CA 0.486 61.849 61.300 0.106 0.000 1.429 214 I CB 0.328 38.391 38.000 0.104 0.000 1.371 214 I HN 0.281 nan 8.210 nan 0.000 0.569 215 G N 6.763 115.545 108.800 -0.030 0.000 3.424 215 G HA2 0.136 4.120 3.960 0.040 0.000 0.263 215 G HA3 0.136 4.120 3.960 0.040 0.000 0.263 215 G C -0.283 174.252 174.900 -0.608 0.000 1.310 215 G CA 0.083 45.020 45.100 -0.271 0.000 1.089 215 G HN 0.510 nan 8.290 nan 0.000 0.534 216 Y N -0.734 119.594 120.300 0.047 0.000 2.534 216 Y HA 0.409 4.983 4.550 0.039 0.000 0.345 216 Y C -2.226 173.710 175.900 0.060 0.000 1.031 216 Y CA -2.720 55.412 58.100 0.053 0.000 1.022 216 Y CB 2.070 40.558 38.460 0.048 0.000 1.292 216 Y HN -0.080 nan 8.280 nan 0.000 0.459 217 P HA 0.223 nan 4.420 nan 0.000 0.267 217 P C -0.681 176.710 177.300 0.151 0.000 1.205 217 P CA 0.378 63.564 63.100 0.142 0.000 0.765 217 P CB 0.645 32.418 31.700 0.123 0.000 0.828 218 I N 2.722 123.353 120.570 0.102 0.000 2.354 218 I HA 0.193 4.387 4.170 0.040 0.000 0.286 218 I C 0.169 176.334 176.117 0.079 0.000 1.007 218 I CA -0.280 61.074 61.300 0.090 0.000 1.167 218 I CB 1.336 39.374 38.000 0.063 0.000 1.320 218 I HN 0.151 nan 8.210 nan 0.000 0.458 219 T N 7.164 121.781 114.554 0.105 0.000 2.743 219 T HA 0.310 4.685 4.350 0.040 0.000 0.292 219 T C -0.296 174.533 174.700 0.215 0.000 0.972 219 T CA -0.375 61.807 62.100 0.137 0.000 0.967 219 T CB 1.062 70.029 68.868 0.165 0.000 0.926 219 T HN 0.225 nan 8.240 nan 0.000 0.459 220 L N 5.592 126.909 121.223 0.157 0.000 2.325 220 L HA 0.460 4.824 4.340 0.040 0.000 0.284 220 L C -0.816 176.213 176.870 0.265 0.000 1.089 220 L CA -0.437 54.510 54.840 0.179 0.000 0.836 220 L CB -0.702 41.413 42.059 0.094 0.000 1.184 220 L HN 0.387 nan 8.230 nan 0.000 0.444 221 F N 4.434 124.382 119.950 -0.003 0.000 2.459 221 F HA 0.266 4.817 4.527 0.040 0.000 0.346 221 F C 0.594 176.395 175.800 0.002 0.000 1.128 221 F CA -0.304 57.693 58.000 -0.004 0.000 1.268 221 F CB 0.664 39.663 39.000 -0.002 0.000 1.161 221 F HN 0.166 nan 8.300 nan 0.000 0.583 222 V N 2.991 122.975 119.914 0.117 0.000 2.567 222 V HA 0.209 4.353 4.120 0.040 0.000 0.289 222 V C 0.376 176.519 176.094 0.082 0.000 1.049 222 V CA -1.044 61.297 62.300 0.069 0.000 0.969 222 V CB 1.236 33.065 31.823 0.010 0.000 0.995 222 V HN 0.663 nan 8.190 nan 0.000 0.471 223 E N 0.000 120.240 120.200 0.067 0.000 2.725 223 E HA 0.000 4.374 4.350 0.040 0.000 0.291 223 E CA 0.000 56.435 56.400 0.058 0.000 0.976 223 E CB 0.000 29.730 29.700 0.050 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440