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 1lis_1_A DATA FIRST_RESID 4 DATA SEQUENCE HYVEPKFLNK AFEVALKVQI IAGFDRGLVK WLRVHGRTLS TVQKKALYFV DATA SEQUENCE NRRYMQTHWA NYMLWINKKI DALGRTPVVG DYTRLGAEIG RRIDMAYFYD DATA SEQUENCE FLKDKNMIPK YLPYMEEINR MRPADVPVKY M 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.244 175.328 -0.139 0.000 0.993 4 H CA 0.000 55.997 56.048 -0.086 0.000 1.023 4 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 5 Y N 1.013 121.308 120.300 -0.007 0.000 2.480 5 Y HA 0.418 4.968 4.550 -0.000 0.000 0.338 5 Y C 0.873 176.764 175.900 -0.013 0.000 1.220 5 Y CA 0.404 58.499 58.100 -0.008 0.000 1.430 5 Y CB 1.278 39.735 38.460 -0.004 0.000 1.311 5 Y HN 0.700 nan 8.280 nan 0.000 0.575 6 V N 3.590 123.592 119.914 0.145 0.000 2.370 6 V HA 0.168 4.287 4.120 -0.000 0.000 0.279 6 V C -0.295 175.840 176.094 0.067 0.000 1.029 6 V CA -1.087 61.254 62.300 0.068 0.000 0.870 6 V CB 1.158 32.996 31.823 0.026 0.000 0.984 6 V HN 0.698 nan 8.190 nan 0.000 0.451 7 E N 6.696 126.910 120.200 0.024 0.000 2.257 7 E HA 0.253 4.603 4.350 -0.000 0.000 0.278 7 E C -2.063 174.512 176.600 -0.042 0.000 1.049 7 E CA -1.331 55.065 56.400 -0.006 0.000 0.876 7 E CB 0.749 30.422 29.700 -0.045 0.000 1.035 7 E HN 0.552 nan 8.360 nan 0.000 0.419 8 P HA 0.033 nan 4.420 nan 0.000 0.271 8 P C -0.651 176.566 177.300 -0.140 0.000 1.216 8 P CA -0.075 63.003 63.100 -0.037 0.000 0.776 8 P CB 0.829 32.547 31.700 0.030 0.000 0.881 9 K N 1.642 121.940 120.400 -0.171 0.000 2.326 9 K HA 0.098 4.418 4.320 -0.000 0.000 0.275 9 K C 0.913 177.410 176.600 -0.172 0.000 1.018 9 K CA -0.263 55.847 56.287 -0.295 0.000 0.962 9 K CB 0.238 32.612 32.500 -0.211 0.000 0.953 9 K HN 0.320 nan 8.250 nan 0.000 0.475 10 F N 1.161 120.946 119.950 -0.276 0.000 2.365 10 F HA 0.021 4.548 4.527 -0.000 0.000 0.300 10 F C 0.961 176.587 175.800 -0.290 0.000 1.090 10 F CA 0.657 58.462 58.000 -0.326 0.000 1.408 10 F CB -0.153 38.536 39.000 -0.517 0.000 1.060 10 F HN 0.270 nan 8.300 nan 0.000 0.534 11 L N 0.317 121.459 121.223 -0.136 0.000 2.493 11 L HA 0.331 4.670 4.340 -0.000 0.000 0.265 11 L C -0.987 175.860 176.870 -0.039 0.000 0.954 11 L CA -0.952 53.901 54.840 0.023 0.000 0.844 11 L CB 1.372 43.554 42.059 0.205 0.000 1.302 11 L HN -0.212 nan 8.230 nan 0.000 0.405 12 N N 3.931 122.560 118.700 -0.118 0.000 2.294 12 N HA -0.103 4.637 4.740 -0.000 0.000 0.263 12 N C 0.816 176.182 175.510 -0.239 0.000 1.281 12 N CA 0.327 53.174 53.050 -0.340 0.000 0.846 12 N CB 0.582 38.510 38.487 -0.931 0.000 1.061 12 N HN 0.529 nan 8.380 nan 0.000 0.478 13 K N 2.410 122.712 120.400 -0.163 0.000 2.089 13 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 13 K C 1.515 178.079 176.600 -0.061 0.000 1.048 13 K CA 1.614 57.857 56.287 -0.073 0.000 0.926 13 K CB -0.162 32.297 32.500 -0.069 0.000 0.714 13 K HN 0.635 nan 8.250 nan 0.000 0.448 14 A N 0.630 123.368 122.820 -0.136 0.000 1.978 14 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 14 A C 1.839 179.490 177.584 0.112 0.000 1.170 14 A CA 1.391 53.403 52.037 -0.043 0.000 0.636 14 A CB -0.586 18.363 19.000 -0.084 0.000 0.810 14 A HN 0.331 nan 8.150 nan 0.000 0.448 15 F N -0.333 119.530 119.950 -0.144 0.000 2.187 15 F HA 0.012 4.539 4.527 -0.000 0.000 0.295 15 F C 2.292 178.009 175.800 -0.139 0.000 1.091 15 F CA 0.653 58.440 58.000 -0.354 0.000 1.308 15 F CB -1.109 37.358 39.000 -0.889 0.000 1.030 15 F HN 0.465 nan 8.300 nan 0.000 0.487 16 E N 0.659 120.978 120.200 0.198 0.000 2.051 16 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 16 E C 2.277 179.027 176.600 0.250 0.000 0.991 16 E CA 1.540 58.136 56.400 0.326 0.000 0.799 16 E CB -0.103 29.781 29.700 0.307 0.000 0.748 16 E HN 0.136 nan 8.360 nan 0.000 0.449 17 V N 1.441 121.443 119.914 0.147 0.000 2.287 17 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 17 V C 2.534 178.708 176.094 0.133 0.000 1.053 17 V CA 1.930 64.295 62.300 0.108 0.000 1.027 17 V CB -0.897 30.967 31.823 0.069 0.000 0.646 17 V HN 0.483 nan 8.190 nan 0.000 0.447 18 A N -0.518 122.397 122.820 0.160 0.000 1.908 18 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 18 A C 2.150 179.840 177.584 0.176 0.000 1.181 18 A CA 1.991 54.127 52.037 0.165 0.000 0.627 18 A CB -0.587 18.537 19.000 0.207 0.000 0.818 18 A HN 0.405 nan 8.150 nan 0.000 0.445 19 L N -0.166 121.201 121.223 0.239 0.000 1.994 19 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 19 L C 2.393 179.406 176.870 0.238 0.000 1.071 19 L CA 2.123 57.123 54.840 0.267 0.000 0.745 19 L CB -0.747 41.550 42.059 0.397 0.000 0.892 19 L HN 0.378 nan 8.230 nan 0.000 0.431 20 K N -1.426 119.123 120.400 0.248 0.000 2.097 20 K HA -0.098 4.221 4.320 -0.000 0.000 0.205 20 K C 1.994 178.636 176.600 0.070 0.000 1.050 20 K CA 1.148 57.525 56.287 0.150 0.000 0.938 20 K CB -0.297 32.233 32.500 0.051 0.000 0.718 20 K HN 0.145 nan 8.250 nan 0.000 0.442 21 V N 1.883 121.840 119.914 0.071 0.000 2.295 21 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 21 V C 2.414 178.525 176.094 0.029 0.000 1.049 21 V CA 1.687 64.017 62.300 0.049 0.000 1.024 21 V CB -0.381 31.477 31.823 0.059 0.000 0.648 21 V HN 0.341 nan 8.190 nan 0.000 0.447 22 Q N -0.629 119.189 119.800 0.031 0.000 2.079 22 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 22 Q C 2.223 178.176 176.000 -0.078 0.000 0.974 22 Q CA 1.656 57.459 55.803 0.001 0.000 0.840 22 Q CB -0.357 28.393 28.738 0.021 0.000 0.898 22 Q HN 0.592 nan 8.270 nan 0.000 0.430 23 I N 0.427 120.914 120.570 -0.137 0.000 2.142 23 I HA -0.269 3.901 4.170 -0.000 0.000 0.240 23 I C 2.272 178.067 176.117 -0.537 0.000 1.078 23 I CA 1.055 62.112 61.300 -0.405 0.000 1.343 23 I CB -0.268 37.521 38.000 -0.351 0.000 1.046 23 I HN 0.099 nan 8.210 nan 0.000 0.405 24 I N 0.616 121.043 120.570 -0.239 0.000 2.315 24 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 24 I C 2.742 178.877 176.117 0.031 0.000 1.117 24 I CA 1.186 62.443 61.300 -0.071 0.000 1.404 24 I CB -0.432 37.591 38.000 0.038 0.000 1.071 24 I HN 0.187 nan 8.210 nan 0.000 0.419 25 A N 0.881 123.712 122.820 0.019 0.000 1.902 25 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 25 A C 2.438 180.071 177.584 0.081 0.000 1.181 25 A CA 1.839 53.914 52.037 0.064 0.000 0.623 25 A CB -1.366 17.662 19.000 0.047 0.000 0.818 25 A HN 0.445 nan 8.150 nan 0.000 0.443 26 G N -0.936 107.888 108.800 0.041 0.000 2.421 26 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 26 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 26 G C 1.337 176.387 174.900 0.250 0.000 1.171 26 G CA 1.083 46.242 45.100 0.098 0.000 0.775 26 G HN 0.356 nan 8.290 nan 0.000 0.543 27 F N 1.820 121.792 119.950 0.037 0.000 2.134 27 F HA -0.003 4.524 4.527 -0.000 0.000 0.299 27 F C 2.411 178.246 175.800 0.058 0.000 1.097 27 F CA 0.784 58.803 58.000 0.031 0.000 1.264 27 F CB -0.881 38.142 39.000 0.039 0.000 1.001 27 F HN 0.122 nan 8.300 nan 0.000 0.479 28 D N -0.353 120.209 120.400 0.269 0.000 2.144 28 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 28 D C 2.399 178.790 176.300 0.152 0.000 0.984 28 D CA 0.889 54.995 54.000 0.176 0.000 0.834 28 D CB -0.384 40.575 40.800 0.265 0.000 0.955 28 D HN 0.167 nan 8.370 nan 0.000 0.465 29 R N 0.397 120.991 120.500 0.158 0.000 2.083 29 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 29 R C 2.271 178.653 176.300 0.137 0.000 1.137 29 R CA 1.849 58.029 56.100 0.133 0.000 0.951 29 R CB -0.569 29.800 30.300 0.116 0.000 0.851 29 R HN 0.211 nan 8.270 nan 0.000 0.434 30 G N 1.145 110.036 108.800 0.151 0.000 2.418 30 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 30 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 30 G C 1.298 176.346 174.900 0.246 0.000 1.158 30 G CA 0.687 45.888 45.100 0.169 0.000 0.771 30 G HN 0.312 nan 8.290 nan 0.000 0.545 31 L N 0.893 122.239 121.223 0.206 0.000 2.042 31 L HA -0.030 4.310 4.340 -0.000 0.000 0.210 31 L C 2.937 179.846 176.870 0.065 0.000 1.076 31 L CA 1.390 56.232 54.840 0.003 0.000 0.749 31 L CB -0.584 41.222 42.059 -0.421 0.000 0.893 31 L HN 0.094 nan 8.230 nan 0.000 0.432 32 V N -0.280 119.690 119.914 0.094 0.000 2.343 32 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 32 V C 2.575 178.751 176.094 0.136 0.000 1.051 32 V CA 2.108 64.484 62.300 0.126 0.000 1.036 32 V CB -0.665 31.238 31.823 0.133 0.000 0.654 32 V HN 0.474 nan 8.190 nan 0.000 0.451 33 K N -1.367 119.126 120.400 0.154 0.000 2.057 33 K HA -0.259 4.061 4.320 -0.000 0.000 0.207 33 K C 1.963 178.683 176.600 0.201 0.000 1.049 33 K CA 2.106 58.482 56.287 0.149 0.000 0.931 33 K CB -0.318 32.273 32.500 0.150 0.000 0.714 33 K HN 0.626 nan 8.250 nan 0.000 0.440 34 W N 1.589 122.941 121.300 0.088 0.000 2.381 34 W HA -0.080 4.580 4.660 0.000 0.000 0.301 34 W C 1.403 177.992 176.519 0.117 0.000 1.205 34 W CA 1.029 58.461 57.345 0.145 0.000 1.285 34 W CB -0.068 29.521 29.460 0.214 0.000 1.133 34 W HN -0.091 nan 8.180 nan 0.000 0.521 35 L N 1.375 122.747 121.223 0.249 0.000 2.275 35 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 35 L C 2.710 179.551 176.870 -0.049 0.000 1.119 35 L CA 1.399 56.272 54.840 0.054 0.000 0.790 35 L CB -0.847 41.281 42.059 0.115 0.000 0.919 35 L HN 0.113 nan 8.230 nan 0.000 0.443 36 R N -0.459 120.025 120.500 -0.027 0.000 2.189 36 R HA -0.074 4.266 4.340 -0.000 0.000 0.223 36 R C 1.719 177.924 176.300 -0.158 0.000 1.092 36 R CA 1.153 57.215 56.100 -0.063 0.000 0.989 36 R CB -0.622 29.663 30.300 -0.026 0.000 0.876 36 R HN 0.181 nan 8.270 nan 0.000 0.457 37 V N 0.737 120.485 119.914 -0.277 0.000 2.426 37 V HA -0.085 4.035 4.120 -0.000 0.000 0.242 37 V C 1.831 177.543 176.094 -0.637 0.000 1.036 37 V CA 1.317 63.319 62.300 -0.496 0.000 1.044 37 V CB -0.465 30.916 31.823 -0.736 0.000 0.688 37 V HN 0.427 nan 8.190 nan 0.000 0.462 38 H N -0.126 118.636 119.070 -0.513 0.000 2.622 38 H HA 0.233 4.789 4.556 -0.000 0.000 0.269 38 H C 2.253 177.375 175.328 -0.343 0.000 0.977 38 H CA 0.771 56.487 56.048 -0.552 0.000 1.179 38 H CB 0.173 29.274 29.762 -1.102 0.000 1.458 38 H HN 0.452 nan 8.280 nan 0.000 0.531 39 G N 1.358 110.066 108.800 -0.152 0.000 2.469 39 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 39 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 39 G C 1.827 176.698 174.900 -0.049 0.000 1.150 39 G CA 0.193 45.257 45.100 -0.060 0.000 0.763 39 G HN 0.289 nan 8.290 nan 0.000 0.561 40 R N 0.044 120.504 120.500 -0.068 0.000 2.241 40 R HA -0.051 4.289 4.340 -0.000 0.000 0.224 40 R C 2.355 178.629 176.300 -0.043 0.000 1.101 40 R CA 1.449 57.518 56.100 -0.051 0.000 0.995 40 R CB -0.160 30.104 30.300 -0.060 0.000 0.870 40 R HN 0.540 nan 8.270 nan 0.000 0.463 41 T N -2.530 111.997 114.554 -0.045 0.000 3.105 41 T HA 0.216 4.566 4.350 -0.000 0.000 0.253 41 T C 0.127 174.817 174.700 -0.016 0.000 1.047 41 T CA -0.223 61.860 62.100 -0.029 0.000 0.944 41 T CB 0.231 69.084 68.868 -0.025 0.000 1.016 41 T HN -0.175 nan 8.240 nan 0.000 0.544 42 L N 2.571 123.787 121.223 -0.013 0.000 2.362 42 L HA 0.630 4.969 4.340 -0.000 0.000 0.271 42 L C 0.437 177.303 176.870 -0.006 0.000 1.002 42 L CA -0.711 54.129 54.840 0.000 0.000 0.818 42 L CB 2.141 44.215 42.059 0.024 0.000 1.298 42 L HN 0.358 nan 8.230 nan 0.000 0.420 43 S N 0.320 116.015 115.700 -0.009 0.000 2.624 43 S HA 0.235 4.705 4.470 -0.000 0.000 0.263 43 S C 1.109 175.694 174.600 -0.024 0.000 1.287 43 S CA -0.003 58.189 58.200 -0.014 0.000 0.990 43 S CB 0.642 63.835 63.200 -0.012 0.000 0.950 43 S HN 0.654 nan 8.310 nan 0.000 0.561 44 T N 1.077 115.614 114.554 -0.028 0.000 2.665 44 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 44 T C 1.898 176.538 174.700 -0.101 0.000 1.035 44 T CA 1.907 63.980 62.100 -0.045 0.000 1.151 44 T CB -0.843 68.004 68.868 -0.034 0.000 0.862 44 T HN 0.810 nan 8.240 nan 0.000 0.438 45 V N 0.020 119.875 119.914 -0.099 0.000 2.667 45 V HA -0.093 4.027 4.120 -0.000 0.000 0.252 45 V C 2.169 178.127 176.094 -0.226 0.000 1.065 45 V CA 1.224 63.404 62.300 -0.198 0.000 1.083 45 V CB -0.937 30.878 31.823 -0.015 0.000 0.692 45 V HN 0.402 nan 8.190 nan 0.000 0.468 46 Q N 0.529 120.270 119.800 -0.098 0.000 2.079 46 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 46 Q C 2.380 178.334 176.000 -0.077 0.000 0.974 46 Q CA 1.860 57.623 55.803 -0.066 0.000 0.840 46 Q CB -0.220 28.504 28.738 -0.023 0.000 0.898 46 Q HN 0.655 nan 8.270 nan 0.000 0.430 47 K N 0.773 121.139 120.400 -0.057 0.000 2.057 47 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 47 K C 2.005 178.620 176.600 0.026 0.000 1.049 47 K CA 1.138 57.424 56.287 -0.000 0.000 0.931 47 K CB -0.007 32.519 32.500 0.044 0.000 0.714 47 K HN 0.071 nan 8.250 nan 0.000 0.440 48 K N 0.391 120.698 120.400 -0.155 0.000 2.057 48 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 48 K C 2.157 178.639 176.600 -0.196 0.000 1.049 48 K CA 1.146 57.277 56.287 -0.260 0.000 0.931 48 K CB -0.111 31.934 32.500 -0.757 0.000 0.714 48 K HN 0.120 nan 8.250 nan 0.000 0.440 49 A N 0.967 123.609 122.820 -0.296 0.000 1.972 49 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 49 A C 1.939 179.620 177.584 0.162 0.000 1.169 49 A CA 1.244 53.338 52.037 0.096 0.000 0.635 49 A CB -0.344 18.710 19.000 0.091 0.000 0.810 49 A HN 0.103 nan 8.150 nan 0.000 0.446 50 L N -1.919 119.304 121.223 0.001 0.000 2.109 50 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 50 L C 2.253 179.046 176.870 -0.127 0.000 1.086 50 L CA 1.449 56.203 54.840 -0.144 0.000 0.760 50 L CB -1.449 40.392 42.059 -0.364 0.000 0.910 50 L HN 0.510 nan 8.230 nan 0.000 0.437 51 Y N -1.706 118.588 120.300 -0.009 0.000 2.181 51 Y HA -0.314 4.236 4.550 -0.000 0.000 0.288 51 Y C 2.479 178.463 175.900 0.139 0.000 1.146 51 Y CA 1.915 60.049 58.100 0.056 0.000 1.164 51 Y CB -0.584 37.910 38.460 0.058 0.000 0.982 51 Y HN 0.160 nan 8.280 nan 0.000 0.515 52 F N -0.205 119.880 119.950 0.226 0.000 2.134 52 F HA -0.221 4.305 4.527 -0.000 0.000 0.299 52 F C 2.169 178.087 175.800 0.197 0.000 1.097 52 F CA 1.196 59.318 58.000 0.203 0.000 1.264 52 F CB -0.853 38.284 39.000 0.229 0.000 1.001 52 F HN -0.192 nan 8.300 nan 0.000 0.479 53 V N 1.284 121.213 119.914 0.026 0.000 2.317 53 V HA -0.414 3.706 4.120 -0.000 0.000 0.251 53 V C 2.264 178.390 176.094 0.053 0.000 1.065 53 V CA 2.326 64.630 62.300 0.006 0.000 1.049 53 V CB -0.925 30.954 31.823 0.093 0.000 0.651 53 V HN 0.403 nan 8.190 nan 0.000 0.450 54 N N 0.066 118.824 118.700 0.097 0.000 2.069 54 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 54 N C 1.976 177.675 175.510 0.317 0.000 1.031 54 N CA 1.606 54.795 53.050 0.231 0.000 0.852 54 N CB -0.375 38.270 38.487 0.265 0.000 1.018 54 N HN 0.478 nan 8.380 nan 0.000 0.423 55 R N 0.425 121.000 120.500 0.125 0.000 2.066 55 R HA 0.071 4.410 4.340 -0.000 0.000 0.232 55 R C 2.294 178.593 176.300 -0.002 0.000 1.131 55 R CA 0.868 57.012 56.100 0.073 0.000 0.955 55 R CB -0.192 30.119 30.300 0.019 0.000 0.851 55 R HN 0.192 nan 8.270 nan 0.000 0.432 56 R N -0.250 120.093 120.500 -0.263 0.000 2.096 56 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 56 R C 1.934 178.296 176.300 0.104 0.000 1.127 56 R CA 1.502 57.495 56.100 -0.179 0.000 0.968 56 R CB -0.275 29.759 30.300 -0.443 0.000 0.861 56 R HN 0.285 nan 8.270 nan 0.000 0.440 57 Y N 0.961 121.320 120.300 0.098 0.000 2.181 57 Y HA -0.264 4.286 4.550 -0.000 0.000 0.288 57 Y C 2.464 178.581 175.900 0.362 0.000 1.146 57 Y CA 2.268 60.500 58.100 0.221 0.000 1.164 57 Y CB -0.193 38.331 38.460 0.107 0.000 0.982 57 Y HN 0.039 nan 8.280 nan 0.000 0.515 58 M N -0.162 119.793 119.600 0.592 0.000 2.117 58 M HA -0.311 4.169 4.480 -0.000 0.000 0.262 58 M C 2.016 178.520 176.300 0.341 0.000 1.065 58 M CA 2.068 57.702 55.300 0.557 0.000 1.114 58 M CB -0.176 32.683 32.600 0.432 0.000 1.361 58 M HN 0.372 nan 8.290 nan 0.000 0.408 59 Q N -0.598 119.315 119.800 0.189 0.000 2.084 59 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 59 Q C 1.891 177.926 176.000 0.058 0.000 0.978 59 Q CA 2.241 58.095 55.803 0.086 0.000 0.844 59 Q CB -0.293 28.470 28.738 0.040 0.000 0.898 59 Q HN 0.722 nan 8.270 nan 0.000 0.426 60 T N -3.131 111.428 114.554 0.009 0.000 3.067 60 T HA -0.055 4.295 4.350 -0.000 0.000 0.261 60 T C 0.893 175.390 174.700 -0.339 0.000 1.110 60 T CA 0.866 62.879 62.100 -0.145 0.000 1.113 60 T CB -0.092 68.647 68.868 -0.215 0.000 0.917 60 T HN 0.293 nan 8.240 nan 0.000 0.499 61 H N -1.411 117.460 119.070 -0.332 0.000 2.586 61 H HA 0.332 4.888 4.556 -0.000 0.000 0.273 61 H C 1.456 176.417 175.328 -0.613 0.000 0.997 61 H CA -0.708 54.977 56.048 -0.604 0.000 1.177 61 H CB -0.161 28.993 29.762 -1.014 0.000 1.471 61 H HN 0.368 nan 8.280 nan 0.000 0.538 62 W N 1.807 122.934 121.300 -0.288 0.000 2.318 62 W HA -0.290 4.370 4.660 -0.000 0.000 0.313 62 W C 2.052 178.509 176.519 -0.104 0.000 1.221 62 W CA 1.953 59.220 57.345 -0.129 0.000 1.266 62 W CB -0.193 29.204 29.460 -0.106 0.000 1.150 62 W HN 0.315 nan 8.180 nan 0.000 0.496 63 A N 0.851 123.654 122.820 -0.028 0.000 1.940 63 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 63 A C 1.642 179.166 177.584 -0.101 0.000 1.176 63 A CA 2.177 54.176 52.037 -0.064 0.000 0.631 63 A CB -1.295 17.700 19.000 -0.008 0.000 0.814 63 A HN 0.593 nan 8.150 nan 0.000 0.446 64 N N -1.379 117.233 118.700 -0.146 0.000 2.084 64 N HA -0.167 4.572 4.740 -0.000 0.000 0.190 64 N C 1.552 177.079 175.510 0.028 0.000 1.030 64 N CA 1.679 54.672 53.050 -0.094 0.000 0.849 64 N CB -0.380 38.013 38.487 -0.156 0.000 1.012 64 N HN 0.522 nan 8.380 nan 0.000 0.423 65 Y N 0.720 120.983 120.300 -0.062 0.000 2.224 65 Y HA -0.049 4.501 4.550 -0.000 0.000 0.289 65 Y C 2.181 178.033 175.900 -0.079 0.000 1.146 65 Y CA 0.593 58.658 58.100 -0.058 0.000 1.182 65 Y CB -0.459 37.909 38.460 -0.152 0.000 0.983 65 Y HN 0.121 nan 8.280 nan 0.000 0.524 66 M N -0.686 118.849 119.600 -0.108 0.000 2.132 66 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 66 M C 2.301 178.619 176.300 0.031 0.000 1.065 66 M CA 1.159 56.400 55.300 -0.097 0.000 1.122 66 M CB -1.398 31.121 32.600 -0.134 0.000 1.365 66 M HN 0.289 nan 8.290 nan 0.000 0.411 67 L N -1.845 119.408 121.223 0.051 0.000 2.013 67 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 67 L C 2.462 179.404 176.870 0.120 0.000 1.073 67 L CA 1.856 56.740 54.840 0.074 0.000 0.753 67 L CB -0.860 41.243 42.059 0.074 0.000 0.890 67 L HN 0.423 nan 8.230 nan 0.000 0.432 68 W N 0.955 122.248 121.300 -0.010 0.000 2.379 68 W HA -0.172 4.488 4.660 -0.000 0.000 0.307 68 W C 2.340 178.835 176.519 -0.040 0.000 1.200 68 W CA 1.362 58.699 57.345 -0.015 0.000 1.297 68 W CB -0.263 29.203 29.460 0.010 0.000 1.140 68 W HN -0.037 nan 8.180 nan 0.000 0.507 69 I N 1.007 121.579 120.570 0.004 0.000 2.127 69 I HA -0.417 3.753 4.170 -0.000 0.000 0.241 69 I C 2.129 178.113 176.117 -0.221 0.000 1.075 69 I CA 2.254 63.431 61.300 -0.206 0.000 1.334 69 I CB -0.876 37.126 38.000 0.003 0.000 1.040 69 I HN 0.107 nan 8.210 nan 0.000 0.405 70 N N 0.226 118.876 118.700 -0.083 0.000 2.166 70 N HA -0.218 4.522 4.740 -0.000 0.000 0.186 70 N C 1.943 177.381 175.510 -0.120 0.000 1.019 70 N CA 0.746 53.758 53.050 -0.065 0.000 0.856 70 N CB -0.042 38.443 38.487 -0.004 0.000 0.993 70 N HN 0.251 nan 8.380 nan 0.000 0.426 71 K N 1.613 121.926 120.400 -0.145 0.000 2.009 71 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 71 K C 1.609 178.063 176.600 -0.244 0.000 1.049 71 K CA 1.238 57.428 56.287 -0.160 0.000 0.929 71 K CB 0.093 32.510 32.500 -0.138 0.000 0.714 71 K HN 0.066 nan 8.250 nan 0.000 0.440 72 K N 0.621 120.776 120.400 -0.408 0.000 2.097 72 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 72 K C 2.147 178.543 176.600 -0.339 0.000 1.049 72 K CA 0.715 56.735 56.287 -0.445 0.000 0.933 72 K CB -0.160 31.901 32.500 -0.731 0.000 0.717 72 K HN 0.219 nan 8.250 nan 0.000 0.442 73 I N 1.580 121.962 120.570 -0.314 0.000 2.277 73 I HA -0.178 3.992 4.170 -0.000 0.000 0.243 73 I C 1.396 177.418 176.117 -0.160 0.000 1.094 73 I CA 1.132 62.271 61.300 -0.268 0.000 1.393 73 I CB -0.967 36.875 38.000 -0.263 0.000 1.078 73 I HN 0.070 nan 8.210 nan 0.000 0.417 74 D N 1.357 121.687 120.400 -0.118 0.000 2.271 74 D HA -0.129 4.511 4.640 -0.000 0.000 0.207 74 D C 1.941 178.191 176.300 -0.083 0.000 0.983 74 D CA 1.212 55.166 54.000 -0.077 0.000 0.878 74 D CB 0.047 40.811 40.800 -0.060 0.000 0.920 74 D HN 0.312 nan 8.370 nan 0.000 0.479 75 A N -0.283 122.469 122.820 -0.113 0.000 2.275 75 A HA 0.129 4.449 4.320 -0.000 0.000 0.212 75 A C 2.078 179.602 177.584 -0.101 0.000 1.201 75 A CA -0.111 51.866 52.037 -0.101 0.000 0.843 75 A CB -0.290 18.642 19.000 -0.114 0.000 0.873 75 A HN 0.171 nan 8.150 nan 0.000 0.492 76 L N -0.979 120.174 121.223 -0.115 0.000 2.201 76 L HA -0.021 4.319 4.340 -0.000 0.000 0.212 76 L C 1.925 178.752 176.870 -0.072 0.000 1.105 76 L CA 0.968 55.745 54.840 -0.106 0.000 0.775 76 L CB -0.425 41.560 42.059 -0.125 0.000 0.913 76 L HN 0.575 nan 8.230 nan 0.000 0.440 77 G N 0.949 109.714 108.800 -0.057 0.000 2.160 77 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.251 77 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.251 77 G C 0.242 175.124 174.900 -0.030 0.000 1.008 77 G CA 0.638 45.715 45.100 -0.039 0.000 0.724 77 G HN 0.573 nan 8.290 nan 0.000 0.514 78 R N -2.145 118.336 120.500 -0.032 0.000 2.747 78 R HA 0.714 5.054 4.340 -0.000 0.000 0.272 78 R C -0.326 175.967 176.300 -0.012 0.000 1.032 78 R CA -0.359 55.730 56.100 -0.019 0.000 0.896 78 R CB 0.226 30.513 30.300 -0.022 0.000 1.253 78 R HN 0.615 nan 8.270 nan 0.000 0.461 79 T N 0.684 115.243 114.554 0.008 0.000 2.869 79 T HA 0.402 4.752 4.350 -0.000 0.000 0.295 79 T C -2.099 172.616 174.700 0.025 0.000 0.987 79 T CA -1.452 60.666 62.100 0.031 0.000 1.109 79 T CB 0.723 69.626 68.868 0.058 0.000 0.932 79 T HN 0.390 nan 8.240 nan 0.000 0.518 80 P HA 0.309 nan 4.420 nan 0.000 0.271 80 P C -0.426 176.899 177.300 0.042 0.000 1.216 80 P CA -0.484 62.592 63.100 -0.040 0.000 0.771 80 P CB 0.577 32.237 31.700 -0.066 0.000 0.864 81 V N 0.815 120.720 119.914 -0.015 0.000 3.019 81 V HA 0.333 4.453 4.120 -0.000 0.000 0.317 81 V C 1.269 177.406 176.094 0.073 0.000 1.094 81 V CA -0.610 61.752 62.300 0.103 0.000 1.000 81 V CB 1.474 33.346 31.823 0.081 0.000 1.060 81 V HN 0.334 nan 8.190 nan 0.000 0.443 82 V N 2.467 122.551 119.914 0.283 0.000 2.469 82 V HA -0.067 4.053 4.120 -0.000 0.000 0.251 82 V C 2.312 178.509 176.094 0.172 0.000 1.064 82 V CA 2.840 65.320 62.300 0.300 0.000 1.066 82 V CB -0.665 31.373 31.823 0.359 0.000 0.667 82 V HN 1.256 nan 8.190 nan 0.000 0.461 83 G N -0.812 108.047 108.800 0.097 0.000 2.479 83 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 83 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 83 G C 1.247 176.135 174.900 -0.020 0.000 1.115 83 G CA 0.925 46.051 45.100 0.044 0.000 0.757 83 G HN 0.589 nan 8.290 nan 0.000 0.560 84 D N -0.282 120.059 120.400 -0.098 0.000 2.149 84 D HA -0.053 4.587 4.640 -0.000 0.000 0.201 84 D C 1.965 178.075 176.300 -0.316 0.000 0.972 84 D CA 0.722 54.569 54.000 -0.254 0.000 0.835 84 D CB -0.140 40.404 40.800 -0.427 0.000 0.966 84 D HN 0.441 nan 8.370 nan 0.000 0.476 85 Y N 1.302 121.499 120.300 -0.171 0.000 2.243 85 Y HA -0.100 4.450 4.550 -0.000 0.000 0.293 85 Y C 2.731 178.617 175.900 -0.023 0.000 1.124 85 Y CA 0.996 59.032 58.100 -0.107 0.000 1.159 85 Y CB -0.683 37.711 38.460 -0.110 0.000 1.008 85 Y HN -0.111 nan 8.280 nan 0.000 0.527 86 T N 0.199 114.840 114.554 0.145 0.000 2.665 86 T HA -0.286 4.063 4.350 -0.000 0.000 0.268 86 T C 1.971 176.699 174.700 0.047 0.000 1.035 86 T CA 1.972 64.129 62.100 0.094 0.000 1.151 86 T CB -0.313 68.601 68.868 0.077 0.000 0.862 86 T HN 0.298 nan 8.240 nan 0.000 0.438 87 R N 0.193 120.698 120.500 0.009 0.000 2.092 87 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 87 R C 2.118 178.421 176.300 0.005 0.000 1.119 87 R CA 1.063 57.160 56.100 -0.005 0.000 0.970 87 R CB -0.344 29.934 30.300 -0.036 0.000 0.864 87 R HN 0.207 nan 8.270 nan 0.000 0.440 88 L N 0.461 121.672 121.223 -0.020 0.000 2.056 88 L HA 0.037 4.377 4.340 -0.000 0.000 0.207 88 L C 2.439 179.380 176.870 0.118 0.000 1.078 88 L CA 2.130 56.999 54.840 0.048 0.000 0.749 88 L CB -1.334 40.672 42.059 -0.089 0.000 0.901 88 L HN 0.435 nan 8.230 nan 0.000 0.433 89 G N -1.077 107.768 108.800 0.074 0.000 2.421 89 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 89 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 89 G C 1.683 176.574 174.900 -0.014 0.000 1.171 89 G CA 0.867 45.987 45.100 0.035 0.000 0.775 89 G HN 0.495 nan 8.290 nan 0.000 0.543 90 A N 0.437 123.264 122.820 0.011 0.000 1.972 90 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 90 A C 2.134 179.718 177.584 -0.001 0.000 1.169 90 A CA 2.013 54.052 52.037 0.002 0.000 0.635 90 A CB -0.381 18.630 19.000 0.018 0.000 0.810 90 A HN 0.499 nan 8.150 nan 0.000 0.446 91 E N -0.229 119.983 120.200 0.020 0.000 2.047 91 E HA -0.144 4.205 4.350 -0.000 0.000 0.191 91 E C 1.872 178.435 176.600 -0.061 0.000 0.987 91 E CA 1.175 57.587 56.400 0.021 0.000 0.799 91 E CB -0.180 29.594 29.700 0.123 0.000 0.752 91 E HN 0.683 nan 8.360 nan 0.000 0.449 92 I N 0.523 121.016 120.570 -0.128 0.000 2.202 92 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 92 I C 2.559 178.607 176.117 -0.115 0.000 1.091 92 I CA 1.145 62.285 61.300 -0.266 0.000 1.368 92 I CB -0.511 37.185 38.000 -0.506 0.000 1.058 92 I HN 0.215 nan 8.210 nan 0.000 0.410 93 G N 0.619 109.338 108.800 -0.134 0.000 2.442 93 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 93 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 93 G C 1.845 176.810 174.900 0.107 0.000 1.141 93 G CA 0.618 45.671 45.100 -0.078 0.000 0.763 93 G HN 0.311 nan 8.290 nan 0.000 0.554 94 R N -0.456 120.068 120.500 0.040 0.000 2.100 94 R HA 0.161 4.501 4.340 -0.000 0.000 0.220 94 R C 2.788 179.098 176.300 0.016 0.000 1.091 94 R CA 0.588 56.711 56.100 0.039 0.000 0.986 94 R CB -0.131 30.180 30.300 0.018 0.000 0.888 94 R HN 0.230 nan 8.270 nan 0.000 0.444 95 R N 0.236 120.727 120.500 -0.015 0.000 2.115 95 R HA 0.054 4.394 4.340 -0.000 0.000 0.226 95 R C 0.306 176.564 176.300 -0.070 0.000 1.100 95 R CA 0.516 56.584 56.100 -0.055 0.000 0.980 95 R CB 0.069 30.306 30.300 -0.105 0.000 0.875 95 R HN 0.052 nan 8.270 nan 0.000 0.445 96 I N 2.667 123.211 120.570 -0.042 0.000 2.421 96 I HA -0.037 4.133 4.170 -0.000 0.000 0.291 96 I C -0.013 175.979 176.117 -0.208 0.000 1.089 96 I CA -0.201 61.018 61.300 -0.136 0.000 1.354 96 I CB 0.255 38.164 38.000 -0.152 0.000 1.413 96 I HN -0.050 nan 8.210 nan 0.000 0.513 97 D N 7.556 127.829 120.400 -0.212 0.000 2.551 97 D HA 0.088 4.728 4.640 -0.000 0.000 0.223 97 D C 1.280 177.401 176.300 -0.299 0.000 1.144 97 D CA -0.212 53.673 54.000 -0.191 0.000 1.025 97 D CB 0.595 41.319 40.800 -0.127 0.000 1.085 97 D HN 0.263 nan 8.370 nan 0.000 0.506 98 M N 1.228 120.537 119.600 -0.485 0.000 2.267 98 M HA -0.133 4.347 4.480 -0.000 0.000 0.263 98 M C 1.958 177.605 176.300 -1.089 0.000 1.063 98 M CA 0.596 55.391 55.300 -0.842 0.000 1.090 98 M CB -0.987 30.998 32.600 -1.025 0.000 1.392 98 M HN 0.413 nan 8.290 nan 0.000 0.422 99 A N -0.879 121.557 122.820 -0.640 0.000 2.024 99 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 99 A C 2.077 179.515 177.584 -0.244 0.000 1.164 99 A CA 1.325 53.114 52.037 -0.414 0.000 0.643 99 A CB -1.076 17.971 19.000 0.079 0.000 0.806 99 A HN 0.545 nan 8.150 nan 0.000 0.451 100 Y N -1.480 118.667 120.300 -0.256 0.000 2.242 100 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 100 Y C 1.928 177.794 175.900 -0.057 0.000 1.137 100 Y CA 1.865 59.899 58.100 -0.110 0.000 1.181 100 Y CB -0.272 38.121 38.460 -0.111 0.000 0.989 100 Y HN 0.354 nan 8.280 nan 0.000 0.527 101 F N -0.627 119.151 119.950 -0.287 0.000 2.234 101 F HA -0.125 4.402 4.527 -0.000 0.000 0.296 101 F C 1.580 177.237 175.800 -0.238 0.000 1.089 101 F CA 1.027 58.876 58.000 -0.252 0.000 1.343 101 F CB -1.024 37.758 39.000 -0.364 0.000 1.040 101 F HN 0.044 nan 8.300 nan 0.000 0.498 102 Y N 0.564 120.557 120.300 -0.513 0.000 2.224 102 Y HA -0.184 4.366 4.550 -0.000 0.000 0.289 102 Y C 2.450 178.011 175.900 -0.566 0.000 1.146 102 Y CA 1.043 58.588 58.100 -0.924 0.000 1.182 102 Y CB -1.463 35.855 38.460 -1.904 0.000 0.983 102 Y HN 0.050 nan 8.280 nan 0.000 0.524 103 D N -0.537 119.783 120.400 -0.132 0.000 2.117 103 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 103 D C 2.102 178.401 176.300 -0.002 0.000 0.987 103 D CA 1.096 55.141 54.000 0.075 0.000 0.829 103 D CB -0.704 40.136 40.800 0.066 0.000 0.961 103 D HN 0.298 nan 8.370 nan 0.000 0.460 104 F N 1.529 121.379 119.950 -0.168 0.000 2.051 104 F HA -0.157 4.370 4.527 -0.000 0.000 0.296 104 F C 2.165 177.903 175.800 -0.104 0.000 1.122 104 F CA 1.286 59.214 58.000 -0.121 0.000 1.201 104 F CB -0.560 38.407 39.000 -0.054 0.000 0.978 104 F HN -0.123 nan 8.300 nan 0.000 0.472 105 L N 0.351 121.367 121.223 -0.344 0.000 2.042 105 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 105 L C 2.662 179.354 176.870 -0.297 0.000 1.076 105 L CA 1.960 56.538 54.840 -0.436 0.000 0.749 105 L CB -0.892 40.940 42.059 -0.379 0.000 0.893 105 L HN 0.194 nan 8.230 nan 0.000 0.432 106 K N 0.234 120.536 120.400 -0.162 0.000 1.985 106 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 106 K C 1.734 178.270 176.600 -0.106 0.000 1.047 106 K CA 1.953 58.204 56.287 -0.060 0.000 0.932 106 K CB -0.040 32.519 32.500 0.099 0.000 0.716 106 K HN 0.205 nan 8.250 nan 0.000 0.439 107 D N 0.716 121.047 120.400 -0.116 0.000 2.117 107 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 107 D C 1.454 177.656 176.300 -0.163 0.000 0.987 107 D CA 1.217 55.153 54.000 -0.106 0.000 0.829 107 D CB -0.049 40.711 40.800 -0.067 0.000 0.961 107 D HN 0.029 nan 8.370 nan 0.000 0.460 108 K N 0.453 120.663 120.400 -0.317 0.000 2.522 108 K HA 0.068 4.388 4.320 -0.000 0.000 0.194 108 K C -0.208 176.239 176.600 -0.255 0.000 1.026 108 K CA -0.174 55.910 56.287 -0.338 0.000 1.119 108 K CB -0.665 31.440 32.500 -0.658 0.000 0.856 108 K HN 0.028 nan 8.250 nan 0.000 0.513 109 N N -0.089 118.493 118.700 -0.197 0.000 2.716 109 N HA -0.216 4.524 4.740 -0.000 0.000 0.250 109 N C -0.229 175.205 175.510 -0.126 0.000 1.033 109 N CA 0.712 53.684 53.050 -0.129 0.000 0.727 109 N CB -0.647 37.790 38.487 -0.082 0.000 0.950 109 N HN 0.241 nan 8.380 nan 0.000 0.541 110 M N -0.154 119.332 119.600 -0.191 0.000 2.484 110 M HA 0.242 4.722 4.480 -0.000 0.000 0.307 110 M C -0.098 176.147 176.300 -0.092 0.000 1.149 110 M CA -0.391 54.827 55.300 -0.136 0.000 0.972 110 M CB 0.371 32.861 32.600 -0.183 0.000 1.400 110 M HN 0.143 nan 8.290 nan 0.000 0.508 111 I N 3.076 123.591 120.570 -0.091 0.000 2.741 111 I HA -0.006 4.164 4.170 -0.000 0.000 0.288 111 I C -1.740 174.386 176.117 0.016 0.000 1.192 111 I CA -1.415 59.853 61.300 -0.053 0.000 1.426 111 I CB -0.051 37.920 38.000 -0.047 0.000 1.367 111 I HN -0.036 nan 8.210 nan 0.000 0.563 112 P HA 0.010 nan 4.420 nan 0.000 0.264 112 P C -0.778 176.586 177.300 0.106 0.000 1.183 112 P CA -0.142 63.028 63.100 0.115 0.000 0.763 112 P CB 0.317 32.135 31.700 0.197 0.000 0.807 113 K N 2.166 122.616 120.400 0.084 0.000 2.472 113 K HA -0.020 4.300 4.320 -0.000 0.000 0.280 113 K C -0.015 176.663 176.600 0.129 0.000 1.028 113 K CA 0.270 56.608 56.287 0.086 0.000 1.045 113 K CB -0.179 32.353 32.500 0.052 0.000 0.902 113 K HN 0.375 nan 8.250 nan 0.000 0.478 114 Y N 4.440 124.729 120.300 -0.017 0.000 2.496 114 Y HA 0.126 4.676 4.550 -0.000 0.000 0.334 114 Y C -0.306 175.561 175.900 -0.055 0.000 1.080 114 Y CA -0.191 57.882 58.100 -0.044 0.000 1.355 114 Y CB 0.176 38.623 38.460 -0.022 0.000 1.193 114 Y HN 0.374 nan 8.280 nan 0.000 0.523 115 L N 8.220 129.224 121.223 -0.364 0.000 2.319 115 L HA 0.388 4.728 4.340 -0.000 0.000 0.267 115 L C -1.486 175.128 176.870 -0.427 0.000 1.011 115 L CA -2.260 52.396 54.840 -0.308 0.000 0.818 115 L CB 1.806 43.764 42.059 -0.168 0.000 1.316 115 L HN 0.370 nan 8.230 nan 0.000 0.432 116 P HA -0.260 nan 4.420 nan 0.000 0.216 116 P C 1.337 178.532 177.300 -0.176 0.000 1.154 116 P CA 1.378 64.359 63.100 -0.200 0.000 0.865 116 P CB 0.008 31.652 31.700 -0.093 0.000 0.789 117 Y N -0.131 120.027 120.300 -0.236 0.000 2.207 117 Y HA -0.207 4.343 4.550 -0.000 0.000 0.287 117 Y C 2.161 177.912 175.900 -0.249 0.000 1.156 117 Y CA 1.598 59.587 58.100 -0.185 0.000 1.182 117 Y CB -0.931 37.439 38.460 -0.149 0.000 0.979 117 Y HN -0.137 nan 8.280 nan 0.000 0.521 118 M N -0.336 118.880 119.600 -0.640 0.000 2.117 118 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 118 M C 2.161 178.233 176.300 -0.381 0.000 1.065 118 M CA 2.138 56.914 55.300 -0.873 0.000 1.114 118 M CB -0.407 31.595 32.600 -0.997 0.000 1.361 118 M HN 0.210 nan 8.290 nan 0.000 0.408 119 E N 0.956 120.871 120.200 -0.474 0.000 2.110 119 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 119 E C 1.749 178.295 176.600 -0.089 0.000 0.988 119 E CA 1.571 57.867 56.400 -0.173 0.000 0.804 119 E CB -0.110 29.437 29.700 -0.256 0.000 0.745 119 E HN 0.489 nan 8.360 nan 0.000 0.458 120 E N -0.353 119.755 120.200 -0.154 0.000 2.077 120 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 120 E C 1.896 178.442 176.600 -0.090 0.000 0.989 120 E CA 1.246 57.587 56.400 -0.100 0.000 0.800 120 E CB -0.052 29.594 29.700 -0.089 0.000 0.746 120 E HN 0.309 nan 8.360 nan 0.000 0.452 121 I N 1.439 121.910 120.570 -0.164 0.000 2.179 121 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 121 I C 1.986 178.139 176.117 0.059 0.000 1.088 121 I CA 1.371 62.639 61.300 -0.053 0.000 1.357 121 I CB -1.336 36.657 38.000 -0.012 0.000 1.051 121 I HN 0.229 nan 8.210 nan 0.000 0.409 122 N N 0.356 119.124 118.700 0.113 0.000 2.166 122 N HA -0.159 4.580 4.740 -0.000 0.000 0.186 122 N C 1.820 177.369 175.510 0.065 0.000 1.019 122 N CA 0.706 53.839 53.050 0.138 0.000 0.856 122 N CB 0.065 38.674 38.487 0.203 0.000 0.993 122 N HN 0.257 nan 8.380 nan 0.000 0.426 123 R N 0.448 120.970 120.500 0.037 0.000 2.189 123 R HA 0.069 4.409 4.340 -0.000 0.000 0.218 123 R C 0.549 176.857 176.300 0.013 0.000 1.074 123 R CA 0.354 56.465 56.100 0.017 0.000 0.991 123 R CB -0.189 30.116 30.300 0.008 0.000 0.883 123 R HN 0.338 nan 8.270 nan 0.000 0.457 124 M N 1.744 121.354 119.600 0.016 0.000 2.252 124 M HA 0.031 4.511 4.480 -0.000 0.000 0.333 124 M C 0.492 176.803 176.300 0.019 0.000 1.111 124 M CA 0.308 55.616 55.300 0.014 0.000 1.140 124 M CB 0.396 33.003 32.600 0.012 0.000 1.538 124 M HN -0.276 nan 8.290 nan 0.000 0.448 125 R N 2.576 123.085 120.500 0.014 0.000 2.623 125 R HA 0.056 4.395 4.340 -0.000 0.000 0.271 125 R C -1.792 174.521 176.300 0.021 0.000 1.043 125 R CA -1.422 54.688 56.100 0.017 0.000 1.083 125 R CB -0.523 29.785 30.300 0.014 0.000 0.974 125 R HN 0.418 nan 8.270 nan 0.000 0.436 126 P HA -0.202 nan 4.420 nan 0.000 0.217 126 P C 0.958 178.268 177.300 0.017 0.000 1.151 126 P CA 2.057 65.176 63.100 0.031 0.000 0.849 126 P CB 0.119 31.844 31.700 0.042 0.000 0.787 127 A N -0.478 122.353 122.820 0.019 0.000 2.024 127 A HA -0.209 4.110 4.320 -0.000 0.000 0.220 127 A C 1.719 179.301 177.584 -0.004 0.000 1.164 127 A CA 1.967 54.013 52.037 0.014 0.000 0.643 127 A CB -1.023 17.988 19.000 0.019 0.000 0.806 127 A HN 0.151 nan 8.150 nan 0.000 0.451 128 D N -0.905 119.492 120.400 -0.006 0.000 2.369 128 D HA 0.168 4.808 4.640 -0.000 0.000 0.211 128 D C 0.006 176.291 176.300 -0.026 0.000 1.077 128 D CA -0.006 53.986 54.000 -0.014 0.000 0.842 128 D CB 0.301 41.099 40.800 -0.004 0.000 0.947 128 D HN 0.131 nan 8.370 nan 0.000 0.509 129 V N 4.581 124.475 119.914 -0.033 0.000 2.540 129 V HA 0.039 4.159 4.120 -0.000 0.000 0.297 129 V C -1.893 174.145 176.094 -0.095 0.000 1.024 129 V CA -0.726 61.550 62.300 -0.041 0.000 1.105 129 V CB 0.594 32.400 31.823 -0.029 0.000 0.938 129 V HN 0.022 nan 8.190 nan 0.000 0.482 130 P HA 0.269 nan 4.420 nan 0.000 0.276 130 P C -0.758 176.429 177.300 -0.189 0.000 1.235 130 P CA 0.070 63.114 63.100 -0.094 0.000 0.772 130 P CB 1.278 32.969 31.700 -0.016 0.000 0.871 131 V N 0.737 120.452 119.914 -0.332 0.000 2.769 131 V HA 0.643 4.762 4.120 -0.000 0.000 0.312 131 V C -0.369 175.505 176.094 -0.366 0.000 1.061 131 V CA -1.045 60.913 62.300 -0.572 0.000 0.931 131 V CB 2.392 33.324 31.823 -1.486 0.000 1.010 131 V HN 0.300 nan 8.190 nan 0.000 0.433 132 K N 2.545 122.811 120.400 -0.223 0.000 2.270 132 K HA 0.585 4.905 4.320 -0.000 0.000 0.255 132 K C -1.660 175.010 176.600 0.118 0.000 0.936 132 K CA -0.564 55.736 56.287 0.021 0.000 0.809 132 K CB 2.105 34.645 32.500 0.067 0.000 1.131 132 K HN 0.740 nan 8.250 nan 0.000 0.427 133 Y N 1.795 122.281 120.300 0.310 0.000 2.299 133 Y HA 0.505 5.055 4.550 -0.000 0.000 0.326 133 Y C 0.896 176.932 175.900 0.227 0.000 1.164 133 Y CA 0.178 58.509 58.100 0.384 0.000 1.234 133 Y CB 1.334 40.091 38.460 0.495 0.000 1.219 133 Y HN 0.587 nan 8.280 nan 0.000 0.497 134 M N 0.000 119.796 119.600 0.327 0.000 2.572 134 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 134 M CA 0.000 55.401 55.300 0.169 0.000 0.988 134 M CB 0.000 32.655 32.600 0.092 0.000 1.302 134 M HN 0.000 nan 8.290 nan 0.000 0.411