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 3gra_1_B DATA FIRST_RESID 29 DATA SEQUENCE PYRVDFILLE HFSXASFTVA XDVLVTANLL RADSFQFTPL SLDGDRVLSD DATA SEQUENCE LGLELVATEL SAAALKELDL LVVCGGLRTP LKYPELDRLL NDCAAHGXAL DATA SEQUENCE GGLWNGAWFL GRAGXXXXXX XXXXXPEQRX XXXXXXXXXX XXXSFTLDRD DATA SEQUENCE RLSAASPNGA XELXLGLVRR LYGDGLAEGV EEILS 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.360 177.300 0.101 0.000 1.155 29 P CA 0.000 63.125 63.100 0.041 0.000 0.800 29 P CB 0.000 31.704 31.700 0.006 0.000 0.726 30 Y N 2.576 122.858 120.300 -0.030 0.000 2.620 30 Y HA 0.184 4.733 4.550 -0.001 0.000 0.330 30 Y C 0.691 176.705 175.900 0.190 0.000 1.186 30 Y CA 0.619 58.758 58.100 0.066 0.000 1.467 30 Y CB 0.752 39.256 38.460 0.073 0.000 1.262 30 Y HN 0.191 nan 8.280 nan 0.000 0.550 31 R N 5.055 125.443 120.500 -0.187 0.000 2.295 31 R HA 0.532 4.871 4.340 -0.001 0.000 0.324 31 R C -1.506 174.690 176.300 -0.173 0.000 0.968 31 R CA -0.859 55.184 56.100 -0.095 0.000 0.837 31 R CB 1.685 31.928 30.300 -0.094 0.000 1.133 31 R HN 0.510 nan 8.270 nan 0.000 0.450 32 V N 3.576 123.527 119.914 0.062 0.000 2.604 32 V HA 0.423 4.542 4.120 -0.001 0.000 0.305 32 V C -1.406 174.692 176.094 0.007 0.000 1.043 32 V CA -0.575 61.715 62.300 -0.017 0.000 0.888 32 V CB 2.217 34.100 31.823 0.100 0.000 0.995 32 V HN 0.685 nan 8.190 nan 0.000 0.429 33 D N 4.857 125.130 120.400 -0.213 0.000 2.619 33 D HA 0.572 5.212 4.640 -0.001 0.000 0.241 33 D C -1.262 174.835 176.300 -0.338 0.000 1.087 33 D CA 0.246 54.199 54.000 -0.077 0.000 0.851 33 D CB 1.877 42.665 40.800 -0.021 0.000 1.474 33 D HN 0.419 nan 8.370 nan 0.000 0.478 34 F N 1.231 121.196 119.950 0.025 0.000 2.444 34 F HA 0.490 5.017 4.527 0.000 0.000 0.342 34 F C 0.372 176.044 175.800 -0.213 0.000 1.121 34 F CA -0.967 56.992 58.000 -0.069 0.000 0.997 34 F CB 1.220 40.208 39.000 -0.021 0.000 1.130 34 F HN 0.045 nan 8.300 nan 0.000 0.454 35 I N 5.091 125.603 120.570 -0.096 0.000 2.301 35 I HA 0.208 4.378 4.170 -0.001 0.000 0.292 35 I C -0.575 175.355 176.117 -0.312 0.000 1.046 35 I CA -0.369 60.817 61.300 -0.189 0.000 1.282 35 I CB 0.662 38.554 38.000 -0.181 0.000 1.409 35 I HN 0.398 nan 8.210 nan 0.000 0.484 36 L N 7.529 128.485 121.223 -0.446 0.000 2.260 36 L HA 0.467 4.807 4.340 -0.001 0.000 0.289 36 L C -0.100 176.546 176.870 -0.373 0.000 1.057 36 L CA -0.391 54.040 54.840 -0.681 0.000 0.811 36 L CB 0.386 41.785 42.059 -1.100 0.000 1.184 36 L HN 0.445 nan 8.230 nan 0.000 0.429 37 L N 2.098 123.176 121.223 -0.242 0.000 2.387 37 L HA 0.392 4.731 4.340 -0.001 0.000 0.266 37 L C 0.609 177.588 176.870 0.181 0.000 1.059 37 L CA -1.046 53.700 54.840 -0.158 0.000 0.801 37 L CB 0.912 42.754 42.059 -0.361 0.000 1.223 37 L HN 0.507 nan 8.230 nan 0.000 0.456 38 E N 0.483 120.852 120.200 0.280 0.000 2.452 38 E HA -0.033 4.317 4.350 -0.001 0.000 0.261 38 E C -0.183 176.736 176.600 0.532 0.000 0.987 38 E CA 0.405 57.053 56.400 0.412 0.000 0.926 38 E CB 0.133 30.137 29.700 0.506 0.000 0.934 38 E HN 0.568 nan 8.360 nan 0.000 0.452 39 H N -1.224 117.871 119.070 0.040 0.000 3.080 39 H HA -0.228 4.327 4.556 -0.000 0.000 0.254 39 H C 0.068 175.288 175.328 -0.180 0.000 1.179 39 H CA 0.809 56.795 56.048 -0.103 0.000 1.144 39 H CB -2.930 26.804 29.762 -0.047 0.000 1.261 39 H HN 0.497 nan 8.280 nan 0.000 0.333 40 F N -0.483 119.460 119.950 -0.013 0.000 2.589 40 F HA 0.404 4.930 4.527 -0.001 0.000 0.352 40 F C 1.120 176.829 175.800 -0.152 0.000 1.168 40 F CA -0.087 57.862 58.000 -0.085 0.000 1.353 40 F CB 0.576 39.518 39.000 -0.097 0.000 1.116 40 F HN 0.136 nan 8.300 nan 0.000 0.608 44 S N -0.691 115.109 115.700 0.167 0.000 2.353 44 S HA -0.138 4.331 4.470 -0.001 0.000 0.222 44 S C 1.792 176.514 174.600 0.203 0.000 1.035 44 S CA 2.195 60.532 58.200 0.229 0.000 1.025 44 S CB -0.527 62.889 63.200 0.360 0.000 0.902 44 S HN 0.893 nan 8.310 nan 0.000 0.440 45 F N 2.775 122.781 119.950 0.093 0.000 2.146 45 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 45 F C 2.564 178.277 175.800 -0.145 0.000 1.096 45 F CA 2.199 60.187 58.000 -0.019 0.000 1.275 45 F CB -1.275 37.754 39.000 0.047 0.000 1.008 45 F HN 0.426 nan 8.300 nan 0.000 0.480 46 T N -1.971 112.409 114.554 -0.290 0.000 2.737 46 T HA -0.192 4.158 4.350 -0.001 0.000 0.265 46 T C 2.174 176.653 174.700 -0.369 0.000 1.038 46 T CA 1.437 63.278 62.100 -0.432 0.000 1.144 46 T CB -1.420 67.334 68.868 -0.190 0.000 0.866 46 T HN 0.187 nan 8.240 nan 0.000 0.434 47 V N 2.017 121.807 119.914 -0.206 0.000 2.469 47 V HA 0.139 4.259 4.120 -0.001 0.000 0.251 47 V C 1.840 177.807 176.094 -0.211 0.000 1.064 47 V CA 1.146 63.347 62.300 -0.166 0.000 1.066 47 V CB -1.346 30.429 31.823 -0.081 0.000 0.667 47 V HN 0.829 nan 8.190 nan 0.000 0.461 51 V N 2.147 121.946 119.914 -0.190 0.000 2.407 51 V HA -0.148 3.972 4.120 -0.001 0.000 0.248 51 V C 2.680 178.694 176.094 -0.135 0.000 1.055 51 V CA 1.518 63.734 62.300 -0.140 0.000 1.049 51 V CB -0.407 31.331 31.823 -0.143 0.000 0.662 51 V HN 0.215 nan 8.190 nan 0.000 0.455 52 L N -0.863 120.230 121.223 -0.218 0.000 2.095 52 L HA -0.059 4.280 4.340 -0.001 0.000 0.204 52 L C 2.426 179.372 176.870 0.126 0.000 1.080 52 L CA 0.797 55.537 54.840 -0.166 0.000 0.759 52 L CB -0.607 41.295 42.059 -0.263 0.000 0.914 52 L HN 0.141 nan 8.230 nan 0.000 0.439 53 V N -0.534 119.382 119.914 0.004 0.000 2.427 53 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 53 V C 2.546 178.693 176.094 0.089 0.000 1.051 53 V CA 2.244 64.623 62.300 0.131 0.000 1.048 53 V CB -0.714 31.109 31.823 -0.000 0.000 0.666 53 V HN 0.468 nan 8.190 nan 0.000 0.456 54 T N 0.379 114.945 114.554 0.019 0.000 2.777 54 T HA -0.123 4.226 4.350 -0.001 0.000 0.266 54 T C 2.089 176.815 174.700 0.044 0.000 1.040 54 T CA 1.528 63.637 62.100 0.015 0.000 1.141 54 T CB -0.382 68.475 68.868 -0.018 0.000 0.868 54 T HN 0.566 nan 8.240 nan 0.000 0.444 55 A N 2.538 125.407 122.820 0.081 0.000 1.902 55 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 55 A C 2.196 179.828 177.584 0.081 0.000 1.181 55 A CA 1.452 53.551 52.037 0.104 0.000 0.623 55 A CB -0.604 18.550 19.000 0.257 0.000 0.818 55 A HN 0.402 nan 8.150 nan 0.000 0.443 56 N N 0.062 118.853 118.700 0.152 0.000 2.364 56 N HA -0.070 4.670 4.740 -0.001 0.000 0.183 56 N C 1.535 177.073 175.510 0.046 0.000 1.022 56 N CA 1.055 54.166 53.050 0.103 0.000 0.883 56 N CB -0.387 38.200 38.487 0.167 0.000 0.965 56 N HN 0.540 nan 8.380 nan 0.000 0.438 57 L N 0.135 121.385 121.223 0.045 0.000 2.179 57 L HA 0.000 4.340 4.340 -0.001 0.000 0.208 57 L C 1.994 178.866 176.870 0.003 0.000 1.096 57 L CA 0.627 55.481 54.840 0.022 0.000 0.779 57 L CB -0.173 41.898 42.059 0.020 0.000 0.922 57 L HN 0.081 nan 8.230 nan 0.000 0.443 58 L N -1.096 120.125 121.223 -0.004 0.000 2.307 58 L HA 0.038 4.378 4.340 -0.001 0.000 0.211 58 L C 1.198 178.044 176.870 -0.040 0.000 1.099 58 L CA 0.373 55.202 54.840 -0.019 0.000 0.816 58 L CB 0.133 42.181 42.059 -0.018 0.000 0.952 58 L HN 0.140 nan 8.230 nan 0.000 0.455 59 R N 0.544 121.007 120.500 -0.062 0.000 2.569 59 R HA 0.461 4.801 4.340 -0.001 0.000 0.293 59 R C -0.637 175.607 176.300 -0.094 0.000 1.186 59 R CA -0.353 55.687 56.100 -0.099 0.000 0.956 59 R CB 1.167 31.353 30.300 -0.191 0.000 1.196 59 R HN 0.002 nan 8.270 nan 0.000 0.444 60 A N 3.061 125.847 122.820 -0.057 0.000 2.536 60 A HA 0.023 4.343 4.320 -0.001 0.000 0.234 60 A C 0.408 177.957 177.584 -0.058 0.000 1.076 60 A CA 1.042 53.055 52.037 -0.040 0.000 0.769 60 A CB -0.149 18.836 19.000 -0.026 0.000 1.020 60 A HN 1.074 nan 8.150 nan 0.000 0.508 61 D N -0.307 120.069 120.400 -0.041 0.000 2.931 61 D HA -0.225 4.414 4.640 -0.001 0.000 0.228 61 D C 0.689 176.945 176.300 -0.074 0.000 1.180 61 D CA 1.620 55.593 54.000 -0.045 0.000 0.784 61 D CB -1.819 38.962 40.800 -0.031 0.000 1.093 61 D HN 0.264 nan 8.370 nan 0.000 0.421 62 S N -1.281 114.337 115.700 -0.138 0.000 2.371 62 S HA 0.163 4.633 4.470 -0.001 0.000 0.224 62 S C 0.454 174.791 174.600 -0.438 0.000 1.029 62 S CA 0.715 58.696 58.200 -0.365 0.000 0.978 62 S CB -0.048 62.791 63.200 -0.602 0.000 0.833 62 S HN 0.433 nan 8.310 nan 0.000 0.466 63 F N -0.125 119.884 119.950 0.098 0.000 2.640 63 F HA 0.627 5.153 4.527 -0.001 0.000 0.324 63 F C -0.109 175.619 175.800 -0.120 0.000 1.077 63 F CA -0.992 57.100 58.000 0.153 0.000 0.965 63 F CB 1.624 40.828 39.000 0.340 0.000 1.351 63 F HN -0.174 nan 8.300 nan 0.000 0.487 64 Q N 1.153 120.989 119.800 0.061 0.000 2.340 64 Q HA 0.656 4.996 4.340 -0.001 0.000 0.276 64 Q C -1.965 173.917 176.000 -0.196 0.000 1.048 64 Q CA -0.678 54.926 55.803 -0.332 0.000 0.832 64 Q CB 2.869 31.537 28.738 -0.116 0.000 1.373 64 Q HN 0.511 nan 8.270 nan 0.000 0.409 65 F N -1.507 118.552 119.950 0.183 0.000 2.713 65 F HA 0.810 5.336 4.527 -0.001 0.000 0.311 65 F C -1.099 174.808 175.800 0.179 0.000 1.141 65 F CA -0.889 57.244 58.000 0.222 0.000 0.939 65 F CB 1.750 40.939 39.000 0.314 0.000 1.325 65 F HN 0.267 nan 8.300 nan 0.000 0.453 66 T N 1.796 116.634 114.554 0.473 0.000 3.105 66 T HA 0.490 4.840 4.350 -0.001 0.000 0.321 66 T C -3.268 171.607 174.700 0.292 0.000 1.135 66 T CA -1.129 61.156 62.100 0.308 0.000 1.053 66 T CB 2.731 71.699 68.868 0.166 0.000 1.133 66 T HN 0.501 nan 8.240 nan 0.000 0.463 67 P HA 0.505 nan 4.420 nan 0.000 0.286 67 P C -1.037 176.259 177.300 -0.007 0.000 1.269 67 P CA -0.505 62.639 63.100 0.072 0.000 0.787 67 P CB 0.954 32.661 31.700 0.012 0.000 0.920 68 L N 1.737 122.919 121.223 -0.068 0.000 2.342 68 L HA 0.613 4.953 4.340 -0.001 0.000 0.271 68 L C 0.557 177.348 176.870 -0.132 0.000 1.008 68 L CA -0.708 54.087 54.840 -0.075 0.000 0.818 68 L CB 2.090 44.117 42.059 -0.053 0.000 1.296 68 L HN 0.358 nan 8.230 nan 0.000 0.427 69 S N 0.856 116.501 115.700 -0.092 0.000 2.526 69 S HA 0.526 4.996 4.470 -0.001 0.000 0.293 69 S C 0.675 175.242 174.600 -0.056 0.000 1.092 69 S CA -0.708 57.440 58.200 -0.087 0.000 0.980 69 S CB 1.443 64.609 63.200 -0.057 0.000 1.048 69 S HN 0.628 nan 8.310 nan 0.000 0.483 70 L N 2.146 123.341 121.223 -0.047 0.000 2.109 70 L HA 0.172 4.512 4.340 -0.001 0.000 0.207 70 L C 0.463 177.338 176.870 0.008 0.000 1.086 70 L CA 0.804 55.635 54.840 -0.014 0.000 0.760 70 L CB -0.179 41.893 42.059 0.022 0.000 0.910 70 L HN 0.723 nan 8.230 nan 0.000 0.437 71 D N -0.500 119.911 120.400 0.018 0.000 2.936 71 D HA 0.428 5.068 4.640 -0.001 0.000 0.238 71 D C -0.072 176.236 176.300 0.014 0.000 1.248 71 D CA 0.272 54.283 54.000 0.018 0.000 0.903 71 D CB 2.159 42.976 40.800 0.029 0.000 1.544 71 D HN 0.113 nan 8.370 nan 0.000 0.543 72 G N 2.771 111.576 108.800 0.007 0.000 2.758 72 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.686 72 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.686 72 G C 0.091 174.992 174.900 0.002 0.000 1.389 72 G CA -0.079 45.025 45.100 0.007 0.000 0.845 72 G HN 0.783 nan 8.290 nan 0.000 0.572 73 D N -0.022 120.380 120.400 0.003 0.000 2.395 73 D HA 0.146 4.786 4.640 -0.001 0.000 0.226 73 D C 0.786 177.089 176.300 0.005 0.000 1.146 73 D CA 0.243 54.244 54.000 0.002 0.000 0.830 73 D CB 0.353 41.156 40.800 0.005 0.000 0.958 73 D HN 0.594 nan 8.370 nan 0.000 0.501 74 R N -0.195 120.309 120.500 0.008 0.000 2.584 74 R HA 0.557 4.897 4.340 -0.001 0.000 0.276 74 R C -1.544 174.773 176.300 0.027 0.000 1.046 74 R CA -0.793 55.318 56.100 0.018 0.000 0.906 74 R CB 2.853 33.164 30.300 0.018 0.000 1.215 74 R HN -0.130 nan 8.270 nan 0.000 0.449 75 V N 3.272 123.219 119.914 0.054 0.000 2.638 75 V HA 0.328 4.447 4.120 -0.001 0.000 0.306 75 V C -0.756 175.436 176.094 0.162 0.000 1.052 75 V CA -0.955 61.408 62.300 0.104 0.000 0.885 75 V CB 2.017 33.888 31.823 0.080 0.000 0.999 75 V HN 0.538 nan 8.190 nan 0.000 0.424 76 L N 5.192 126.458 121.223 0.072 0.000 2.361 76 L HA 0.505 4.845 4.340 -0.001 0.000 0.278 76 L C 0.819 177.576 176.870 -0.188 0.000 1.113 76 L CA 0.769 55.565 54.840 -0.073 0.000 0.849 76 L CB 1.045 42.986 42.059 -0.197 0.000 1.155 76 L HN 0.928 nan 8.230 nan 0.000 0.452 77 S N 2.589 118.051 115.700 -0.397 0.000 2.661 77 S HA 0.176 4.646 4.470 -0.001 0.000 0.265 77 S C 0.877 175.102 174.600 -0.624 0.000 1.225 77 S CA 0.045 57.627 58.200 -1.030 0.000 0.986 77 S CB 0.633 63.245 63.200 -0.980 0.000 1.008 77 S HN 0.759 nan 8.310 nan 0.000 0.565 78 D N -0.140 119.886 120.400 -0.623 0.000 2.348 78 D HA -0.078 4.562 4.640 -0.001 0.000 0.216 78 D C 1.417 177.554 176.300 -0.271 0.000 0.970 78 D CA 0.668 54.451 54.000 -0.361 0.000 0.889 78 D CB -0.398 40.175 40.800 -0.378 0.000 0.912 78 D HN 0.516 nan 8.370 nan 0.000 0.524 79 L N -0.680 120.372 121.223 -0.285 0.000 2.592 79 L HA 0.279 4.619 4.340 -0.001 0.000 0.227 79 L C 1.736 178.515 176.870 -0.152 0.000 1.127 79 L CA 0.481 55.210 54.840 -0.185 0.000 0.884 79 L CB 0.085 42.049 42.059 -0.159 0.000 1.065 79 L HN 0.311 nan 8.230 nan 0.000 0.457 80 G N -0.407 108.284 108.800 -0.182 0.000 2.195 80 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.246 80 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.246 80 G C 0.170 175.000 174.900 -0.117 0.000 0.984 80 G CA -0.340 44.676 45.100 -0.140 0.000 0.633 80 G HN 0.062 nan 8.290 nan 0.000 0.525 81 L N 0.964 122.114 121.223 -0.122 0.000 2.375 81 L HA 0.636 4.976 4.340 -0.001 0.000 0.271 81 L C 0.559 177.393 176.870 -0.060 0.000 1.107 81 L CA -0.223 54.572 54.840 -0.075 0.000 0.806 81 L CB 0.972 42.998 42.059 -0.055 0.000 1.146 81 L HN 0.301 nan 8.230 nan 0.000 0.447 82 E N 1.729 121.921 120.200 -0.012 0.000 2.183 82 E HA 0.584 4.934 4.350 -0.001 0.000 0.271 82 E C -1.276 175.364 176.600 0.067 0.000 0.919 82 E CA -0.768 55.649 56.400 0.028 0.000 0.781 82 E CB 2.185 31.892 29.700 0.012 0.000 1.140 82 E HN 0.214 nan 8.360 nan 0.000 0.402 83 L N 1.925 123.220 121.223 0.118 0.000 2.334 83 L HA 0.356 4.696 4.340 -0.001 0.000 0.273 83 L C -0.573 176.333 176.870 0.060 0.000 1.013 83 L CA -0.918 53.987 54.840 0.108 0.000 0.816 83 L CB 1.649 43.809 42.059 0.168 0.000 1.278 83 L HN 0.295 nan 8.230 nan 0.000 0.431 84 V N 2.163 122.106 119.914 0.047 0.000 2.488 84 V HA 0.704 4.824 4.120 -0.001 0.000 0.277 84 V C 0.496 176.602 176.094 0.020 0.000 1.046 84 V CA -0.164 62.154 62.300 0.030 0.000 0.986 84 V CB 0.559 32.401 31.823 0.031 0.000 0.989 84 V HN 0.922 nan 8.190 nan 0.000 0.475 85 A N 4.095 126.915 122.820 -0.001 0.000 2.437 85 A HA 0.898 5.217 4.320 -0.001 0.000 0.288 85 A C -0.133 177.447 177.584 -0.006 0.000 1.201 85 A CA -0.654 51.372 52.037 -0.018 0.000 0.795 85 A CB 1.683 20.638 19.000 -0.074 0.000 1.359 85 A HN 0.635 nan 8.150 nan 0.000 0.435 86 T N 1.129 115.679 114.554 -0.006 0.000 2.794 86 T HA 0.399 4.749 4.350 -0.001 0.000 0.280 86 T C -0.179 174.512 174.700 -0.015 0.000 0.987 86 T CA -0.207 61.893 62.100 -0.001 0.000 0.993 86 T CB 1.088 69.963 68.868 0.012 0.000 0.939 86 T HN 0.644 nan 8.240 nan 0.000 0.449 87 E N 2.300 122.492 120.200 -0.013 0.000 2.415 87 E HA 0.123 4.473 4.350 -0.001 0.000 0.263 87 E C 0.042 176.629 176.600 -0.020 0.000 0.995 87 E CA -0.295 56.094 56.400 -0.017 0.000 0.915 87 E CB 0.485 30.179 29.700 -0.010 0.000 0.951 87 E HN 0.491 nan 8.360 nan 0.000 0.449 88 L N 3.584 124.790 121.223 -0.029 0.000 2.514 88 L HA 0.021 4.361 4.340 -0.001 0.000 0.280 88 L C -0.391 176.463 176.870 -0.026 0.000 1.223 88 L CA 0.653 55.473 54.840 -0.033 0.000 0.864 88 L CB 0.623 42.656 42.059 -0.043 0.000 1.118 88 L HN 0.405 nan 8.230 nan 0.000 0.494 89 S N 2.710 118.393 115.700 -0.028 0.000 2.619 89 S HA 0.622 5.091 4.470 -0.001 0.000 0.280 89 S C 0.493 175.072 174.600 -0.035 0.000 1.150 89 S CA -0.135 58.049 58.200 -0.027 0.000 0.978 89 S CB 1.720 64.907 63.200 -0.022 0.000 1.041 89 S HN 0.876 nan 8.310 nan 0.000 0.485 90 A N 4.445 127.243 122.820 -0.037 0.000 1.855 90 A HA 0.208 4.528 4.320 -0.001 0.000 0.215 90 A C 2.242 179.793 177.584 -0.055 0.000 1.191 90 A CA 1.742 53.750 52.037 -0.047 0.000 0.613 90 A CB -1.311 17.663 19.000 -0.044 0.000 0.829 90 A HN 1.380 nan 8.150 nan 0.000 0.442 91 A N -0.424 122.369 122.820 -0.044 0.000 2.076 91 A HA 0.186 4.506 4.320 -0.001 0.000 0.220 91 A C 2.303 179.861 177.584 -0.042 0.000 1.160 91 A CA 1.904 53.915 52.037 -0.044 0.000 0.653 91 A CB -0.692 18.290 19.000 -0.031 0.000 0.801 91 A HN 0.988 nan 8.150 nan 0.000 0.455 92 A N -0.262 122.535 122.820 -0.038 0.000 1.930 92 A HA 0.207 4.527 4.320 -0.001 0.000 0.215 92 A C 1.455 179.014 177.584 -0.043 0.000 1.176 92 A CA 0.565 52.582 52.037 -0.033 0.000 0.632 92 A CB -0.422 18.563 19.000 -0.025 0.000 0.819 92 A HN 0.439 nan 8.150 nan 0.000 0.445 93 L N 0.230 121.420 121.223 -0.055 0.000 3.163 93 L HA 0.046 4.386 4.340 -0.001 0.000 0.261 93 L C 2.111 178.930 176.870 -0.085 0.000 1.313 93 L CA 0.479 55.279 54.840 -0.067 0.000 1.111 93 L CB -0.820 41.195 42.059 -0.074 0.000 1.511 93 L HN 0.505 nan 8.230 nan 0.000 0.419 94 K N -0.452 119.908 120.400 -0.067 0.000 2.350 94 K HA 0.239 4.559 4.320 -0.001 0.000 0.196 94 K C 1.727 178.313 176.600 -0.023 0.000 1.084 94 K CA 0.840 57.090 56.287 -0.062 0.000 0.967 94 K CB -0.181 32.288 32.500 -0.052 0.000 0.950 94 K HN 0.402 nan 8.250 nan 0.000 0.512 95 E N 0.228 120.411 120.200 -0.027 0.000 2.463 95 E HA 0.469 4.818 4.350 -0.001 0.000 0.193 95 E C 0.224 176.797 176.600 -0.046 0.000 1.041 95 E CA -0.244 56.142 56.400 -0.024 0.000 0.879 95 E CB -0.179 29.508 29.700 -0.022 0.000 0.997 95 E HN 0.320 nan 8.360 nan 0.000 0.478 96 L N 2.143 123.334 121.223 -0.054 0.000 2.278 96 L HA 0.233 4.572 4.340 -0.001 0.000 0.287 96 L C 0.597 177.396 176.870 -0.117 0.000 1.072 96 L CA -0.060 54.726 54.840 -0.090 0.000 0.819 96 L CB 1.673 43.686 42.059 -0.078 0.000 1.176 96 L HN 0.182 nan 8.230 nan 0.000 0.435 97 D N 3.039 123.295 120.400 -0.239 0.000 2.350 97 D HA 0.140 4.780 4.640 -0.001 0.000 0.213 97 D C -0.018 176.098 176.300 -0.307 0.000 1.031 97 D CA 0.450 54.266 54.000 -0.308 0.000 0.861 97 D CB 0.927 41.385 40.800 -0.571 0.000 0.926 97 D HN 0.193 nan 8.370 nan 0.000 0.520 98 L N 0.463 121.520 121.223 -0.278 0.000 2.591 98 L HA 0.439 4.779 4.340 -0.001 0.000 0.257 98 L C -2.369 174.403 176.870 -0.162 0.000 0.935 98 L CA -0.849 53.896 54.840 -0.158 0.000 0.873 98 L CB 2.321 44.323 42.059 -0.095 0.000 1.397 98 L HN -0.256 nan 8.230 nan 0.000 0.414 99 L N 4.380 125.522 121.223 -0.134 0.000 2.431 99 L HA 0.888 5.228 4.340 -0.001 0.000 0.266 99 L C -1.379 175.389 176.870 -0.170 0.000 0.978 99 L CA -0.375 54.366 54.840 -0.165 0.000 0.822 99 L CB 2.319 44.318 42.059 -0.101 0.000 1.310 99 L HN 0.433 nan 8.230 nan 0.000 0.409 100 V N 4.206 123.966 119.914 -0.256 0.000 2.769 100 V HA 0.611 4.730 4.120 -0.001 0.000 0.312 100 V C -0.717 175.332 176.094 -0.075 0.000 1.061 100 V CA -0.904 61.295 62.300 -0.168 0.000 0.931 100 V CB 2.146 33.806 31.823 -0.272 0.000 1.010 100 V HN 0.407 nan 8.190 nan 0.000 0.433 101 V N 2.084 122.003 119.914 0.009 0.000 2.311 101 V HA 0.264 4.384 4.120 -0.001 0.000 0.275 101 V C -0.208 175.940 176.094 0.088 0.000 1.022 101 V CA -0.359 61.952 62.300 0.019 0.000 0.830 101 V CB 1.072 32.933 31.823 0.063 0.000 1.012 101 V HN 1.032 nan 8.190 nan 0.000 0.452 102 C N 4.906 124.226 119.300 0.033 0.000 2.265 102 C HA 0.826 5.285 4.460 -0.001 0.000 0.332 102 C C 1.127 176.180 174.990 0.106 0.000 1.248 102 C CA -0.467 58.603 59.018 0.086 0.000 1.727 102 C CB -0.297 27.403 27.740 -0.067 0.000 2.348 102 C HN 1.010 nan 8.230 nan 0.000 0.519 103 G N 1.630 110.572 108.800 0.235 0.000 3.175 103 G HA2 0.904 4.864 3.960 -0.001 0.000 0.255 103 G HA3 0.904 4.864 3.960 -0.001 0.000 0.255 103 G C -0.568 174.439 174.900 0.179 0.000 1.352 103 G CA -0.279 44.977 45.100 0.260 0.000 1.037 103 G HN 1.093 nan 8.290 nan 0.000 0.556 104 G N -2.074 106.769 108.800 0.071 0.000 2.649 104 G HA2 0.509 4.469 3.960 -0.001 0.000 0.290 104 G HA3 0.509 4.469 3.960 -0.001 0.000 0.290 104 G C 0.208 174.980 174.900 -0.213 0.000 1.426 104 G CA -0.261 44.611 45.100 -0.378 0.000 0.794 104 G HN 0.710 nan 8.290 nan 0.000 0.483 105 L N 0.185 121.173 121.223 -0.392 0.000 1.941 105 L HA -0.006 4.333 4.340 -0.001 0.000 0.224 105 L C 2.628 179.533 176.870 0.058 0.000 1.081 105 L CA 1.829 56.726 54.840 0.094 0.000 0.784 105 L CB -0.259 41.852 42.059 0.087 0.000 0.894 105 L HN 0.470 nan 8.230 nan 0.000 0.436 106 R N -0.026 120.469 120.500 -0.009 0.000 2.369 106 R HA 0.041 4.381 4.340 -0.001 0.000 0.200 106 R C 0.063 176.258 176.300 -0.175 0.000 1.046 106 R CA 0.159 56.220 56.100 -0.065 0.000 1.057 106 R CB -1.697 28.573 30.300 -0.049 0.000 0.888 106 R HN 0.416 nan 8.270 nan 0.000 0.474 107 T N 4.321 118.862 114.554 -0.022 0.000 2.888 107 T HA 0.093 4.443 4.350 -0.001 0.000 0.301 107 T C -2.086 172.702 174.700 0.145 0.000 1.001 107 T CA -0.725 61.420 62.100 0.076 0.000 1.147 107 T CB 1.064 70.072 68.868 0.232 0.000 0.931 107 T HN 0.150 nan 8.240 nan 0.000 0.541 108 P HA 0.175 nan 4.420 nan 0.000 0.276 108 P C -0.466 177.088 177.300 0.424 0.000 1.235 108 P CA -0.365 62.836 63.100 0.168 0.000 0.772 108 P CB 0.592 32.302 31.700 0.017 0.000 0.871 109 L N 3.708 125.122 121.223 0.318 0.000 2.391 109 L HA 0.175 4.514 4.340 -0.001 0.000 0.249 109 L C 1.172 178.292 176.870 0.416 0.000 1.308 109 L CA 0.298 55.400 54.840 0.436 0.000 1.209 109 L CB -0.846 41.280 42.059 0.112 0.000 1.401 109 L HN 0.440 nan 8.230 nan 0.000 0.416 110 K N 0.090 120.757 120.400 0.445 0.000 2.769 110 K HA 0.415 4.735 4.320 -0.001 0.000 0.313 110 K C -0.920 175.748 176.600 0.113 0.000 0.981 110 K CA -0.975 55.376 56.287 0.107 0.000 1.048 110 K CB 0.495 32.868 32.500 -0.211 0.000 3.495 110 K HN -0.056 nan 8.250 nan 0.000 1.181 111 Y N 1.880 122.142 120.300 -0.063 0.000 2.900 111 Y HA -0.172 4.377 4.550 -0.000 0.000 0.132 111 Y C -2.033 173.816 175.900 -0.086 0.000 1.815 111 Y CA -0.319 57.699 58.100 -0.137 0.000 1.009 111 Y CB -1.622 36.641 38.460 -0.330 0.000 1.622 111 Y HN 0.446 nan 8.280 nan 0.000 0.332 112 P HA -0.235 nan 4.420 nan 0.000 0.216 112 P C 1.261 178.584 177.300 0.038 0.000 1.153 112 P CA 2.202 65.326 63.100 0.040 0.000 0.848 112 P CB 0.213 31.922 31.700 0.014 0.000 0.787 113 E N 0.673 120.891 120.200 0.030 0.000 2.448 113 E HA -0.152 4.198 4.350 -0.001 0.000 0.203 113 E C 1.763 178.367 176.600 0.007 0.000 1.046 113 E CA 0.659 57.068 56.400 0.016 0.000 0.871 113 E CB -1.286 28.420 29.700 0.009 0.000 0.790 113 E HN 0.376 nan 8.360 nan 0.000 0.545 114 L N 0.735 121.965 121.223 0.011 0.000 2.650 114 L HA -0.003 4.336 4.340 -0.001 0.000 0.235 114 L C 1.168 178.060 176.870 0.037 0.000 1.149 114 L CA 0.278 55.116 54.840 -0.003 0.000 0.887 114 L CB -0.110 41.920 42.059 -0.049 0.000 1.021 114 L HN -0.029 nan 8.230 nan 0.000 0.441 115 D N -0.139 120.284 120.400 0.039 0.000 2.840 115 D HA 0.006 4.646 4.640 -0.001 0.000 0.277 115 D C 2.495 178.811 176.300 0.027 0.000 1.066 115 D CA 0.929 54.955 54.000 0.043 0.000 0.979 115 D CB 0.131 40.959 40.800 0.047 0.000 1.157 115 D HN 0.152 nan 8.370 nan 0.000 0.466 116 R N 1.460 121.972 120.500 0.019 0.000 2.073 116 R HA -0.013 4.327 4.340 -0.001 0.000 0.234 116 R C 2.623 178.926 176.300 0.005 0.000 1.134 116 R CA 1.886 57.993 56.100 0.011 0.000 0.952 116 R CB -2.049 28.255 30.300 0.007 0.000 0.850 116 R HN 0.266 nan 8.270 nan 0.000 0.433 117 L N 0.323 121.545 121.223 -0.001 0.000 2.046 117 L HA 0.208 4.547 4.340 -0.001 0.000 0.208 117 L C 2.894 179.760 176.870 -0.007 0.000 1.077 117 L CA 2.310 57.143 54.840 -0.012 0.000 0.747 117 L CB -1.267 40.779 42.059 -0.022 0.000 0.896 117 L HN 0.511 nan 8.230 nan 0.000 0.432 118 L N -0.696 120.529 121.223 0.004 0.000 2.005 118 L HA -0.233 4.106 4.340 -0.001 0.000 0.207 118 L C 2.652 179.533 176.870 0.020 0.000 1.072 118 L CA 2.102 56.950 54.840 0.013 0.000 0.744 118 L CB -0.789 41.288 42.059 0.030 0.000 0.895 118 L HN 0.607 nan 8.230 nan 0.000 0.433 119 N N -0.235 118.479 118.700 0.023 0.000 2.149 119 N HA -0.220 4.520 4.740 -0.001 0.000 0.188 119 N C 1.259 176.783 175.510 0.025 0.000 1.019 119 N CA 1.307 54.373 53.050 0.026 0.000 0.857 119 N CB -0.075 38.427 38.487 0.025 0.000 0.997 119 N HN 0.293 nan 8.380 nan 0.000 0.426 120 D N 0.104 120.513 120.400 0.015 0.000 2.144 120 D HA -0.045 4.594 4.640 -0.001 0.000 0.200 120 D C 1.792 178.105 176.300 0.020 0.000 0.978 120 D CA 0.705 54.711 54.000 0.011 0.000 0.833 120 D CB -0.065 40.729 40.800 -0.010 0.000 0.961 120 D HN 0.272 nan 8.370 nan 0.000 0.470 121 C N 0.114 119.423 119.300 0.015 0.000 2.457 121 C HA 0.098 4.557 4.460 -0.001 0.000 0.278 121 C C 2.730 177.759 174.990 0.065 0.000 1.309 121 C CA 0.682 59.718 59.018 0.029 0.000 1.735 121 C CB -0.932 26.811 27.740 0.006 0.000 1.992 121 C HN 0.362 nan 8.230 nan 0.000 0.493 122 A N 0.222 123.071 122.820 0.048 0.000 2.066 122 A HA 0.240 4.560 4.320 -0.001 0.000 0.218 122 A C 2.133 179.751 177.584 0.057 0.000 1.157 122 A CA 1.458 53.524 52.037 0.047 0.000 0.670 122 A CB -0.502 18.520 19.000 0.036 0.000 0.804 122 A HN 0.554 nan 8.150 nan 0.000 0.453 123 A N -2.145 120.716 122.820 0.068 0.000 2.252 123 A HA 0.116 4.436 4.320 -0.001 0.000 0.207 123 A C 1.335 179.006 177.584 0.144 0.000 1.194 123 A CA 1.295 53.379 52.037 0.078 0.000 0.809 123 A CB -0.567 18.471 19.000 0.064 0.000 0.814 123 A HN 0.603 nan 8.150 nan 0.000 0.482 124 H N -1.822 117.248 119.070 -0.001 0.000 3.230 124 H HA 0.404 4.960 4.556 -0.001 0.000 0.259 124 H C 0.927 176.254 175.328 -0.001 0.000 1.195 124 H CA 0.441 56.487 56.048 -0.003 0.000 1.112 124 H CB 0.389 30.145 29.762 -0.009 0.000 1.638 124 H HN 0.657 nan 8.280 nan 0.000 0.624 128 L N 1.043 122.285 121.223 0.030 0.000 2.388 128 L HA 0.918 5.257 4.340 -0.001 0.000 0.264 128 L C 0.520 177.409 176.870 0.031 0.000 0.998 128 L CA -0.592 54.257 54.840 0.015 0.000 0.817 128 L CB 2.612 44.684 42.059 0.021 0.000 1.338 128 L HN 1.149 nan 8.230 nan 0.000 0.414 129 G N -0.131 108.681 108.800 0.021 0.000 2.727 129 G HA2 0.782 4.742 3.960 -0.001 0.000 0.289 129 G HA3 0.782 4.742 3.960 -0.001 0.000 0.289 129 G C -1.553 173.388 174.900 0.068 0.000 1.418 129 G CA -0.452 44.678 45.100 0.050 0.000 0.818 129 G HN 0.831 nan 8.290 nan 0.000 0.486 130 G N -0.965 107.898 108.800 0.105 0.000 2.733 130 G HA2 0.623 4.582 3.960 -0.001 0.000 0.297 130 G HA3 0.623 4.582 3.960 -0.001 0.000 0.297 130 G C -1.244 173.762 174.900 0.177 0.000 1.422 130 G CA -0.670 44.514 45.100 0.139 0.000 0.942 130 G HN 0.644 nan 8.290 nan 0.000 0.510 131 L N 1.840 123.199 121.223 0.227 0.000 2.342 131 L HA 0.539 4.878 4.340 -0.001 0.000 0.271 131 L C 1.081 178.177 176.870 0.376 0.000 1.008 131 L CA -0.974 54.035 54.840 0.281 0.000 0.818 131 L CB 1.971 44.222 42.059 0.321 0.000 1.296 131 L HN 0.912 nan 8.230 nan 0.000 0.427 132 W N 2.827 124.197 121.300 0.117 0.000 2.207 132 W HA -0.382 4.277 4.660 -0.001 0.000 0.296 132 W C 0.491 177.052 176.519 0.069 0.000 1.856 132 W CA 2.607 60.009 57.345 0.096 0.000 2.040 132 W CB -0.609 28.919 29.460 0.113 0.000 0.938 132 W HN 0.959 nan 8.180 nan 0.000 0.450 133 N N 0.883 119.847 118.700 0.441 0.000 2.338 133 N HA 0.409 5.149 4.740 -0.001 0.000 0.251 133 N C 0.746 176.336 175.510 0.133 0.000 1.199 133 N CA 0.808 53.972 53.050 0.190 0.000 0.879 133 N CB -0.021 38.585 38.487 0.199 0.000 1.159 133 N HN 0.386 nan 8.380 nan 0.000 0.514 134 G N -1.050 107.885 108.800 0.224 0.000 2.920 134 G HA2 0.166 4.126 3.960 -0.001 0.000 0.208 134 G HA3 0.166 4.126 3.960 -0.001 0.000 0.208 134 G C 1.098 176.106 174.900 0.180 0.000 1.159 134 G CA 0.302 45.566 45.100 0.273 0.000 0.784 134 G HN 0.477 nan 8.290 nan 0.000 0.535 135 A N -0.611 122.258 122.820 0.081 0.000 2.081 135 A HA 0.338 4.657 4.320 -0.001 0.000 0.214 135 A C 2.387 179.964 177.584 -0.012 0.000 1.158 135 A CA 1.292 53.358 52.037 0.048 0.000 0.724 135 A CB -0.745 18.273 19.000 0.030 0.000 0.826 135 A HN 0.723 nan 8.150 nan 0.000 0.463 136 W N -0.691 120.535 121.300 -0.124 0.000 2.355 136 W HA 0.002 4.661 4.660 -0.001 0.000 0.309 136 W C 1.794 178.196 176.519 -0.196 0.000 1.206 136 W CA 1.364 58.571 57.345 -0.229 0.000 1.284 136 W CB -1.172 28.036 29.460 -0.420 0.000 1.145 136 W HN 0.332 nan 8.180 nan 0.000 0.502 137 F N 0.771 120.755 119.950 0.056 0.000 2.333 137 F HA 0.060 4.586 4.527 -0.001 0.000 0.300 137 F C 2.754 178.576 175.800 0.036 0.000 1.083 137 F CA 1.770 59.800 58.000 0.050 0.000 1.395 137 F CB -1.339 37.686 39.000 0.041 0.000 1.056 137 F HN 0.237 nan 8.300 nan 0.000 0.529 138 L N -0.279 121.040 121.223 0.161 0.000 2.156 138 L HA 0.224 4.564 4.340 -0.001 0.000 0.208 138 L C 2.513 179.425 176.870 0.070 0.000 1.095 138 L CA 1.893 56.796 54.840 0.105 0.000 0.770 138 L CB -1.916 40.190 42.059 0.079 0.000 0.914 138 L HN 0.274 nan 8.230 nan 0.000 0.439 139 G N -1.200 107.627 108.800 0.044 0.000 2.471 139 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.219 139 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.219 139 G C 1.567 176.491 174.900 0.040 0.000 1.125 139 G CA 0.240 45.355 45.100 0.025 0.000 0.775 139 G HN 0.597 nan 8.290 nan 0.000 0.548 140 R N 0.339 120.882 120.500 0.071 0.000 2.849 140 R HA 0.423 4.763 4.340 -0.001 0.000 0.238 140 R C 0.847 177.187 176.300 0.066 0.000 1.403 140 R CA 0.354 56.501 56.100 0.078 0.000 1.303 140 R CB -0.127 30.248 30.300 0.125 0.000 1.191 140 R HN 0.394 nan 8.270 nan 0.000 0.533 141 A N -1.376 121.476 122.820 0.052 0.000 2.079 141 A HA 0.534 4.854 4.320 -0.001 0.000 0.148 141 A C -0.222 177.382 177.584 0.034 0.000 1.548 141 A CA 0.171 52.234 52.037 0.043 0.000 2.766 141 A CB 0.136 19.165 19.000 0.048 0.000 2.916 141 A HN 0.324 nan 8.150 nan 0.000 1.242 155 E N 0.725 120.925 120.200 0.000 0.000 1.041 155 E HA -0.036 4.313 4.350 -0.001 0.000 0.169 155 E C 1.833 178.407 176.600 -0.044 0.000 0.726 155 E CA 1.125 57.514 56.400 -0.019 0.000 0.364 155 E CB -1.443 28.252 29.700 -0.008 0.000 1.058 155 E HN 0.914 nan 8.360 nan 0.000 0.234 156 Q N 0.112 119.888 119.800 -0.040 0.000 2.376 156 Q HA 0.006 4.346 4.340 -0.001 0.000 0.211 156 Q C 1.317 177.289 176.000 -0.046 0.000 0.986 156 Q CA 2.749 58.525 55.803 -0.045 0.000 0.886 156 Q CB -0.877 27.839 28.738 -0.035 0.000 0.927 156 Q HN 0.995 nan 8.270 nan 0.000 0.457 173 F N 1.082 121.027 119.950 -0.008 0.000 2.675 173 F HA 0.968 5.495 4.527 0.000 0.000 0.324 173 F C -1.239 174.565 175.800 0.007 0.000 1.106 173 F CA -0.649 57.355 58.000 0.007 0.000 0.970 173 F CB 1.489 40.501 39.000 0.019 0.000 1.385 173 F HN -0.012 nan 8.300 nan 0.000 0.489 174 T N 1.990 116.577 114.554 0.054 0.000 3.435 174 T HA 0.478 4.828 4.350 -0.001 0.000 0.344 174 T C -1.571 173.183 174.700 0.089 0.000 1.211 174 T CA -0.524 61.530 62.100 -0.077 0.000 1.104 174 T CB 1.532 70.357 68.868 -0.073 0.000 1.196 174 T HN 0.645 nan 8.240 nan 0.000 0.471 175 L N 3.054 124.327 121.223 0.082 0.000 2.337 175 L HA 0.482 4.822 4.340 -0.001 0.000 0.269 175 L C -0.187 176.716 176.870 0.055 0.000 1.018 175 L CA -0.388 54.517 54.840 0.109 0.000 0.876 175 L CB 0.957 43.107 42.059 0.152 0.000 1.236 175 L HN 0.554 nan 8.230 nan 0.000 0.436 176 D N 4.344 124.771 120.400 0.045 0.000 2.473 176 D HA 0.343 4.983 4.640 -0.001 0.000 0.226 176 D C 0.847 177.168 176.300 0.034 0.000 1.089 176 D CA -0.109 53.908 54.000 0.028 0.000 0.883 176 D CB 0.605 41.416 40.800 0.018 0.000 1.029 176 D HN 0.480 nan 8.370 nan 0.000 0.517 177 R N 2.142 122.661 120.500 0.032 0.000 3.692 177 R HA -0.254 4.086 4.340 -0.001 0.000 0.302 177 R C 0.237 176.564 176.300 0.045 0.000 0.595 177 R CA 2.319 58.439 56.100 0.032 0.000 1.154 177 R CB -1.218 29.096 30.300 0.024 0.000 0.832 177 R HN 0.564 nan 8.270 nan 0.000 0.575 178 D N 0.955 121.382 120.400 0.046 0.000 2.720 178 D HA 0.128 4.768 4.640 -0.001 0.000 0.285 178 D C -0.501 175.835 176.300 0.059 0.000 1.359 178 D CA -0.165 53.871 54.000 0.059 0.000 0.818 178 D CB 0.518 41.351 40.800 0.055 0.000 1.108 178 D HN 0.124 nan 8.370 nan 0.000 0.474 179 R N 1.097 121.630 120.500 0.056 0.000 2.545 179 R HA 0.348 4.688 4.340 -0.001 0.000 0.289 179 R C -0.778 175.561 176.300 0.065 0.000 1.327 179 R CA -0.634 55.499 56.100 0.054 0.000 1.040 179 R CB 1.215 31.541 30.300 0.043 0.000 1.176 179 R HN 0.038 nan 8.270 nan 0.000 0.518 180 L N 0.500 121.770 121.223 0.079 0.000 2.421 180 L HA 0.621 4.961 4.340 -0.001 0.000 0.263 180 L C 0.862 177.793 176.870 0.102 0.000 1.122 180 L CA -0.095 54.806 54.840 0.101 0.000 0.804 180 L CB 1.167 43.294 42.059 0.114 0.000 1.150 180 L HN 0.493 nan 8.230 nan 0.000 0.457 181 S N 0.281 116.056 115.700 0.125 0.000 2.615 181 S HA 0.955 5.424 4.470 -0.001 0.000 0.269 181 S C -1.855 172.841 174.600 0.160 0.000 1.161 181 S CA 0.100 58.373 58.200 0.120 0.000 0.817 181 S CB 1.677 64.924 63.200 0.078 0.000 1.131 181 S HN 1.099 nan 8.310 nan 0.000 0.467 182 A N 0.513 123.417 122.820 0.140 0.000 2.594 182 A HA 0.812 5.132 4.320 -0.001 0.000 0.296 182 A C -0.406 177.228 177.584 0.083 0.000 1.056 182 A CA 0.053 52.180 52.037 0.150 0.000 0.693 182 A CB 0.664 19.771 19.000 0.180 0.000 1.278 182 A HN 1.760 nan 8.150 nan 0.000 0.408 183 A N 0.584 123.410 122.820 0.010 0.000 2.589 183 A HA 0.668 4.987 4.320 -0.001 0.000 0.283 183 A C 0.404 177.814 177.584 -0.291 0.000 1.187 183 A CA 0.868 52.818 52.037 -0.146 0.000 0.957 183 A CB -0.455 18.438 19.000 -0.177 0.000 1.175 183 A HN 2.244 nan 8.150 nan 0.000 0.532 184 S N -2.480 113.169 115.700 -0.085 0.000 2.565 184 S HA 0.560 5.030 4.470 -0.001 0.000 0.269 184 S C -2.863 171.819 174.600 0.137 0.000 1.153 184 S CA -0.893 57.272 58.200 -0.059 0.000 0.835 184 S CB 1.335 64.488 63.200 -0.078 0.000 1.122 184 S HN -0.142 nan 8.310 nan 0.000 0.462 185 P HA -0.101 nan 4.420 nan 0.000 0.215 185 P C 1.344 178.699 177.300 0.092 0.000 1.153 185 P CA 1.121 64.335 63.100 0.189 0.000 0.853 185 P CB 0.002 31.818 31.700 0.194 0.000 0.788 186 N N -0.454 118.287 118.700 0.068 0.000 2.244 186 N HA -0.089 4.650 4.740 -0.001 0.000 0.183 186 N C 1.844 177.362 175.510 0.014 0.000 1.016 186 N CA 1.464 54.532 53.050 0.029 0.000 0.866 186 N CB -0.557 37.950 38.487 0.033 0.000 0.980 186 N HN 0.076 nan 8.380 nan 0.000 0.430 187 G N 0.397 109.234 108.800 0.063 0.000 2.448 187 G HA2 0.114 4.073 3.960 -0.001 0.000 0.218 187 G HA3 0.114 4.073 3.960 -0.001 0.000 0.218 187 G C 0.774 175.690 174.900 0.026 0.000 1.135 187 G CA 0.637 45.804 45.100 0.111 0.000 0.784 187 G HN 0.504 nan 8.290 nan 0.000 0.543 194 G N 0.641 109.424 108.800 -0.029 0.000 2.422 194 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.218 194 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.218 194 G C 1.272 176.209 174.900 0.062 0.000 1.140 194 G CA 1.007 46.133 45.100 0.043 0.000 0.775 194 G HN 0.125 nan 8.290 nan 0.000 0.545 195 L N 0.863 122.122 121.223 0.061 0.000 2.083 195 L HA -0.008 4.331 4.340 -0.001 0.000 0.209 195 L C 2.813 179.764 176.870 0.135 0.000 1.083 195 L CA 1.429 56.316 54.840 0.078 0.000 0.752 195 L CB -0.305 41.806 42.059 0.087 0.000 0.899 195 L HN 0.077 nan 8.230 nan 0.000 0.433 196 V N -0.278 119.752 119.914 0.194 0.000 2.453 196 V HA -0.199 3.921 4.120 -0.001 0.000 0.247 196 V C 2.694 178.922 176.094 0.223 0.000 1.048 196 V CA 1.815 64.318 62.300 0.338 0.000 1.049 196 V CB -0.785 31.204 31.823 0.277 0.000 0.672 196 V HN 0.515 nan 8.190 nan 0.000 0.457 197 R N 0.289 120.863 120.500 0.123 0.000 2.152 197 R HA -0.173 4.166 4.340 -0.001 0.000 0.232 197 R C 2.443 178.776 176.300 0.056 0.000 1.117 197 R CA 1.671 57.822 56.100 0.085 0.000 0.981 197 R CB -0.161 30.176 30.300 0.062 0.000 0.870 197 R HN 0.481 nan 8.270 nan 0.000 0.451 198 R N 0.248 120.768 120.500 0.033 0.000 2.057 198 R HA 0.019 4.359 4.340 -0.001 0.000 0.224 198 R C 2.033 178.269 176.300 -0.107 0.000 1.136 198 R CA 0.902 56.989 56.100 -0.022 0.000 0.968 198 R CB -0.114 30.174 30.300 -0.019 0.000 0.863 198 R HN 0.250 nan 8.270 nan 0.000 0.433 199 L N -0.397 120.713 121.223 -0.188 0.000 2.478 199 L HA 0.010 4.350 4.340 -0.001 0.000 0.223 199 L C 0.781 177.196 176.870 -0.758 0.000 1.140 199 L CA 0.838 55.368 54.840 -0.515 0.000 0.842 199 L CB 0.099 41.715 42.059 -0.739 0.000 0.953 199 L HN 0.285 nan 8.230 nan 0.000 0.452 200 Y N -1.087 119.181 120.300 -0.053 0.000 2.648 200 Y HA 0.442 4.992 4.550 0.000 0.000 0.270 200 Y C 1.081 176.972 175.900 -0.014 0.000 1.043 200 Y CA 0.014 58.090 58.100 -0.040 0.000 1.238 200 Y CB 0.955 39.391 38.460 -0.039 0.000 1.385 200 Y HN 0.052 nan 8.280 nan 0.000 0.569 201 G N 0.748 109.614 108.800 0.110 0.000 2.541 201 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.686 201 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.686 201 G C -0.637 174.308 174.900 0.074 0.000 1.286 201 G CA -0.202 44.942 45.100 0.074 0.000 0.894 201 G HN 0.093 nan 8.290 nan 0.000 0.575 202 D N -0.023 120.408 120.400 0.051 0.000 2.224 202 D HA 0.158 4.798 4.640 -0.001 0.000 0.205 202 D C 2.474 178.798 176.300 0.041 0.000 0.965 202 D CA 2.050 56.077 54.000 0.044 0.000 0.852 202 D CB -0.232 40.588 40.800 0.034 0.000 0.947 202 D HN 0.763 nan 8.370 nan 0.000 0.494 203 G N 1.007 109.831 108.800 0.040 0.000 2.552 203 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.216 203 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.216 203 G C 1.478 176.396 174.900 0.031 0.000 1.240 203 G CA 0.523 45.642 45.100 0.032 0.000 0.796 203 G HN 0.216 nan 8.290 nan 0.000 0.568 204 L N 1.396 122.643 121.223 0.040 0.000 2.079 204 L HA 0.086 4.426 4.340 -0.001 0.000 0.210 204 L C 3.126 180.020 176.870 0.039 0.000 1.081 204 L CA 2.070 56.928 54.840 0.029 0.000 0.752 204 L CB -0.606 41.464 42.059 0.019 0.000 0.896 204 L HN 0.283 nan 8.230 nan 0.000 0.433 205 A N -0.770 122.085 122.820 0.059 0.000 1.930 205 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 205 A C 2.323 179.923 177.584 0.026 0.000 1.175 205 A CA 1.885 53.954 52.037 0.052 0.000 0.627 205 A CB -0.965 18.072 19.000 0.061 0.000 0.815 205 A HN 0.503 nan 8.150 nan 0.000 0.443 206 E N -0.768 119.446 120.200 0.023 0.000 2.107 206 E HA 0.070 4.420 4.350 -0.001 0.000 0.191 206 E C 2.254 178.859 176.600 0.008 0.000 0.982 206 E CA 1.398 57.806 56.400 0.013 0.000 0.809 206 E CB -1.492 28.217 29.700 0.015 0.000 0.756 206 E HN 0.673 nan 8.360 nan 0.000 0.459 207 G N 0.422 109.228 108.800 0.009 0.000 2.418 207 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.217 207 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.217 207 G C 1.943 176.843 174.900 0.000 0.000 1.158 207 G CA 1.328 46.430 45.100 0.004 0.000 0.771 207 G HN 0.441 nan 8.290 nan 0.000 0.545 208 V N 0.675 120.591 119.914 0.003 0.000 2.343 208 V HA -0.179 3.941 4.120 -0.001 0.000 0.247 208 V C 2.560 178.646 176.094 -0.015 0.000 1.051 208 V CA 2.205 64.502 62.300 -0.004 0.000 1.036 208 V CB -0.423 31.401 31.823 0.002 0.000 0.654 208 V HN 0.555 nan 8.190 nan 0.000 0.451 209 E N 0.175 120.366 120.200 -0.014 0.000 2.209 209 E HA -0.243 4.106 4.350 -0.001 0.000 0.196 209 E C 2.230 178.820 176.600 -0.017 0.000 0.993 209 E CA 1.481 57.869 56.400 -0.021 0.000 0.819 209 E CB 0.008 29.697 29.700 -0.017 0.000 0.745 209 E HN 0.769 nan 8.360 nan 0.000 0.477 210 E N 0.544 120.737 120.200 -0.011 0.000 2.216 210 E HA -0.076 4.274 4.350 -0.001 0.000 0.192 210 E C 1.732 178.325 176.600 -0.012 0.000 0.988 210 E CA 0.972 57.367 56.400 -0.009 0.000 0.834 210 E CB -0.444 29.253 29.700 -0.005 0.000 0.772 210 E HN 0.363 nan 8.360 nan 0.000 0.479 211 I N -0.339 120.222 120.570 -0.014 0.000 2.235 211 I HA -0.109 4.060 4.170 -0.001 0.000 0.241 211 I C 2.214 178.317 176.117 -0.022 0.000 1.085 211 I CA 0.593 61.883 61.300 -0.016 0.000 1.378 211 I CB -0.034 37.957 38.000 -0.016 0.000 1.076 211 I HN 0.200 nan 8.210 nan 0.000 0.415 212 L N 0.211 121.416 121.223 -0.029 0.000 2.261 212 L HA -0.124 4.216 4.340 -0.001 0.000 0.216 212 L C 1.029 177.881 176.870 -0.030 0.000 1.114 212 L CA 1.386 56.204 54.840 -0.037 0.000 0.777 212 L CB -0.918 41.112 42.059 -0.048 0.000 0.910 212 L HN 0.127 nan 8.230 nan 0.000 0.440 213 S N 0.000 115.686 115.700 -0.023 0.000 2.498 213 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 213 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 213 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 213 S HN 0.000 nan 8.310 nan 0.000 0.517