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 1dbu_1_A DATA FIRST_RESID 2 DATA SEQUENCE TPAIDLLKKQ KIPFILHTYD HDPNXXXXXD EAAEKLGIDP NRSFKTLLVA DATA SEQUENCE ENGDQKKLAC FVLATANXLN LKKAAKSIGV KKVEXADKDA AQKSTGYLVG DATA SEQUENCE GISPLGQKKR VKTVINSTAL EFETIYVSGG KRGLSVEIAP QDLAKVLGAE DATA SEQUENCE FTDIVDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.737 174.700 0.061 0.000 1.109 2 T CA 0.000 62.140 62.100 0.066 0.000 1.349 2 T CB 0.000 68.919 68.868 0.086 0.000 0.612 3 P HA 0.074 nan 4.420 nan 0.000 0.218 3 P C 1.285 178.623 177.300 0.063 0.000 1.149 3 P CA 1.480 64.614 63.100 0.058 0.000 0.817 3 P CB -0.104 31.608 31.700 0.019 0.000 0.785 4 A N 0.045 122.934 122.820 0.115 0.000 1.851 4 A HA -0.212 4.087 4.320 -0.035 0.000 0.216 4 A C 2.214 179.724 177.584 -0.125 0.000 1.195 4 A CA 1.817 53.848 52.037 -0.010 0.000 0.622 4 A CB -1.666 17.288 19.000 -0.076 0.000 0.831 4 A HN 0.120 nan 8.150 nan 0.000 0.444 5 I N -0.127 120.374 120.570 -0.115 0.000 2.286 5 I HA -0.233 3.916 4.170 -0.035 0.000 0.248 5 I C 1.772 177.839 176.117 -0.085 0.000 1.115 5 I CA 1.413 62.613 61.300 -0.167 0.000 1.392 5 I CB -0.597 37.377 38.000 -0.044 0.000 1.065 5 I HN 0.260 nan 8.210 nan 0.000 0.418 6 D N 0.867 121.250 120.400 -0.028 0.000 2.117 6 D HA -0.177 4.442 4.640 -0.035 0.000 0.197 6 D C 2.035 178.325 176.300 -0.017 0.000 0.987 6 D CA 1.137 55.134 54.000 -0.005 0.000 0.829 6 D CB -0.303 40.498 40.800 0.002 0.000 0.961 6 D HN 0.198 nan 8.370 nan 0.000 0.460 7 L N 0.568 121.767 121.223 -0.040 0.000 2.056 7 L HA -0.084 4.235 4.340 -0.035 0.000 0.207 7 L C 2.153 178.995 176.870 -0.047 0.000 1.078 7 L CA 1.348 56.164 54.840 -0.039 0.000 0.749 7 L CB -0.518 41.516 42.059 -0.042 0.000 0.901 7 L HN 0.001 nan 8.230 nan 0.000 0.433 8 L N -0.789 120.367 121.223 -0.112 0.000 2.083 8 L HA -0.220 4.099 4.340 -0.035 0.000 0.209 8 L C 2.560 179.470 176.870 0.066 0.000 1.083 8 L CA 1.412 56.194 54.840 -0.096 0.000 0.752 8 L CB -0.572 41.225 42.059 -0.437 0.000 0.899 8 L HN 0.261 nan 8.230 nan 0.000 0.433 9 K N -0.015 120.438 120.400 0.088 0.000 2.103 9 K HA -0.167 4.132 4.320 -0.035 0.000 0.204 9 K C 2.153 178.795 176.600 0.070 0.000 1.052 9 K CA 0.842 57.210 56.287 0.136 0.000 0.945 9 K CB -0.040 32.540 32.500 0.133 0.000 0.722 9 K HN 0.142 nan 8.250 nan 0.000 0.443 10 K N 1.383 121.805 120.400 0.038 0.000 2.063 10 K HA -0.201 4.098 4.320 -0.035 0.000 0.208 10 K C 1.655 178.269 176.600 0.023 0.000 1.048 10 K CA 1.569 57.870 56.287 0.023 0.000 0.928 10 K CB 0.135 32.640 32.500 0.008 0.000 0.713 10 K HN 0.161 nan 8.250 nan 0.000 0.442 11 Q N -0.244 119.571 119.800 0.025 0.000 2.319 11 Q HA 0.058 4.377 4.340 -0.035 0.000 0.202 11 Q C -0.543 175.480 176.000 0.037 0.000 0.896 11 Q CA -0.066 55.751 55.803 0.023 0.000 0.942 11 Q CB 0.804 29.549 28.738 0.011 0.000 1.083 11 Q HN 0.101 nan 8.270 nan 0.000 0.510 12 K N 0.307 120.741 120.400 0.057 0.000 3.069 12 K HA -0.180 4.119 4.320 -0.035 0.000 0.267 12 K C -0.518 176.130 176.600 0.080 0.000 1.082 12 K CA 0.573 56.900 56.287 0.066 0.000 0.782 12 K CB -1.845 30.677 32.500 0.038 0.000 1.230 12 K HN 0.250 nan 8.250 nan 0.000 0.488 13 I N 2.005 122.641 120.570 0.110 0.000 2.471 13 I HA 0.106 4.255 4.170 -0.035 0.000 0.286 13 I C -1.540 174.703 176.117 0.210 0.000 1.079 13 I CA -2.544 58.828 61.300 0.122 0.000 1.398 13 I CB -0.022 38.033 38.000 0.090 0.000 1.403 13 I HN -0.105 nan 8.210 nan 0.000 0.530 14 P HA 0.182 nan 4.420 nan 0.000 0.264 14 P C -0.827 176.592 177.300 0.199 0.000 1.193 14 P CA 0.369 63.523 63.100 0.090 0.000 0.763 14 P CB 0.136 31.855 31.700 0.033 0.000 0.810 15 F N 0.724 120.657 119.950 -0.028 0.000 2.741 15 F HA 0.686 5.193 4.527 -0.034 0.000 0.311 15 F C -1.827 173.947 175.800 -0.043 0.000 1.149 15 F CA -1.414 56.564 58.000 -0.037 0.000 0.930 15 F CB 0.884 39.864 39.000 -0.032 0.000 1.312 15 F HN 0.026 nan 8.300 nan 0.000 0.450 16 I N 2.800 123.387 120.570 0.029 0.000 2.465 16 I HA 0.417 4.566 4.170 -0.035 0.000 0.291 16 I C -1.313 174.841 176.117 0.062 0.000 1.014 16 I CA -1.015 60.216 61.300 -0.115 0.000 1.093 16 I CB 1.918 39.856 38.000 -0.103 0.000 1.267 16 I HN 0.628 nan 8.210 nan 0.000 0.431 17 L N 7.191 128.402 121.223 -0.020 0.000 2.276 17 L HA 0.420 4.739 4.340 -0.035 0.000 0.286 17 L C -0.879 175.948 176.870 -0.072 0.000 1.061 17 L CA 0.212 55.123 54.840 0.118 0.000 0.807 17 L CB 0.260 42.423 42.059 0.174 0.000 1.177 17 L HN 0.458 nan 8.230 nan 0.000 0.429 18 H N 2.165 121.333 119.070 0.164 0.000 2.469 18 H HA 0.661 5.197 4.556 -0.034 0.000 0.342 18 H C -0.600 174.824 175.328 0.161 0.000 1.115 18 H CA -0.505 55.655 56.048 0.187 0.000 1.204 18 H CB 1.575 31.512 29.762 0.291 0.000 1.492 18 H HN 0.592 nan 8.280 nan 0.000 0.499 19 T N 3.276 117.965 114.554 0.226 0.000 2.863 19 T HA 0.440 4.769 4.350 -0.035 0.000 0.285 19 T C -1.209 173.599 174.700 0.180 0.000 1.009 19 T CA -0.857 61.306 62.100 0.105 0.000 0.989 19 T CB 0.644 69.536 68.868 0.040 0.000 1.004 19 T HN 0.561 nan 8.240 nan 0.000 0.455 20 Y N -1.057 119.301 120.300 0.098 0.000 2.609 20 Y HA 0.686 5.215 4.550 -0.036 0.000 0.342 20 Y C -0.977 174.988 175.900 0.108 0.000 1.058 20 Y CA -1.578 56.573 58.100 0.085 0.000 1.055 20 Y CB 0.920 39.419 38.460 0.066 0.000 1.292 20 Y HN 0.283 nan 8.280 nan 0.000 0.476 21 D N 2.676 123.207 120.400 0.219 0.000 2.374 21 D HA 0.059 4.678 4.640 -0.035 0.000 0.240 21 D C -0.161 176.277 176.300 0.230 0.000 1.229 21 D CA 0.080 54.166 54.000 0.143 0.000 0.895 21 D CB -0.013 40.832 40.800 0.076 0.000 1.046 21 D HN 0.671 nan 8.370 nan 0.000 0.498 22 H N 0.269 119.368 119.070 0.049 0.000 2.764 22 H HA 0.297 4.832 4.556 -0.035 0.000 0.341 22 H C -0.833 174.532 175.328 0.062 0.000 1.072 22 H CA -0.268 55.846 56.048 0.109 0.000 1.444 22 H CB 0.459 30.262 29.762 0.068 0.000 1.458 22 H HN 0.083 nan 8.280 nan 0.000 0.572 23 D N 6.124 126.499 120.400 -0.042 0.000 2.392 23 D HA 0.177 4.796 4.640 -0.035 0.000 0.228 23 D C -1.357 174.903 176.300 -0.067 0.000 1.074 23 D CA -1.512 52.410 54.000 -0.130 0.000 0.838 23 D CB 1.494 42.259 40.800 -0.058 0.000 1.067 23 D HN 0.333 nan 8.370 nan 0.000 0.511 24 P HA -0.248 nan 4.420 nan 0.000 0.224 24 P C -0.364 176.962 177.300 0.044 0.000 1.154 24 P CA 1.409 64.516 63.100 0.011 0.000 0.868 24 P CB 0.177 31.866 31.700 -0.018 0.000 0.782 32 E N 1.294 121.430 120.200 -0.106 0.000 2.118 32 E HA -0.213 4.116 4.350 -0.035 0.000 0.195 32 E C 1.677 178.032 176.600 -0.408 0.000 0.992 32 E CA 1.599 57.902 56.400 -0.162 0.000 0.804 32 E CB 0.280 29.963 29.700 -0.029 0.000 0.741 32 E HN 0.435 nan 8.360 nan 0.000 0.458 33 A N 1.026 123.589 122.820 -0.427 0.000 1.898 33 A HA -0.045 4.254 4.320 -0.035 0.000 0.216 33 A C 2.398 179.704 177.584 -0.464 0.000 1.181 33 A CA 1.654 53.301 52.037 -0.650 0.000 0.620 33 A CB -0.786 18.049 19.000 -0.274 0.000 0.819 33 A HN 0.415 nan 8.150 nan 0.000 0.442 34 A N 0.070 122.701 122.820 -0.316 0.000 1.858 34 A HA -0.199 4.100 4.320 -0.035 0.000 0.216 34 A C 1.913 179.341 177.584 -0.259 0.000 1.190 34 A CA 1.705 53.567 52.037 -0.291 0.000 0.617 34 A CB -0.663 18.203 19.000 -0.223 0.000 0.827 34 A HN 0.637 nan 8.150 nan 0.000 0.443 35 E N -0.183 119.883 120.200 -0.223 0.000 2.033 35 E HA -0.225 4.104 4.350 -0.035 0.000 0.199 35 E C 1.981 178.473 176.600 -0.182 0.000 1.011 35 E CA 1.581 57.877 56.400 -0.173 0.000 0.815 35 E CB -0.231 29.383 29.700 -0.143 0.000 0.755 35 E HN 0.545 nan 8.360 nan 0.000 0.451 36 K N 0.195 120.442 120.400 -0.256 0.000 2.366 36 K HA 0.027 4.326 4.320 -0.035 0.000 0.198 36 K C 1.894 178.401 176.600 -0.154 0.000 1.044 36 K CA 0.414 56.585 56.287 -0.193 0.000 0.973 36 K CB 0.216 32.582 32.500 -0.223 0.000 0.767 36 K HN 0.135 nan 8.250 nan 0.000 0.475 37 L N -0.317 120.768 121.223 -0.230 0.000 2.585 37 L HA 0.154 4.473 4.340 -0.035 0.000 0.226 37 L C 0.757 177.524 176.870 -0.170 0.000 1.113 37 L CA -0.007 54.734 54.840 -0.165 0.000 0.876 37 L CB 0.250 42.159 42.059 -0.250 0.000 1.072 37 L HN 0.258 nan 8.230 nan 0.000 0.468 38 G N 1.682 110.378 108.800 -0.174 0.000 2.314 38 G HA2 -0.247 3.692 3.960 -0.035 0.000 0.292 38 G HA3 -0.247 3.692 3.960 -0.035 0.000 0.292 38 G C -0.033 174.756 174.900 -0.185 0.000 1.059 38 G CA -0.093 44.922 45.100 -0.142 0.000 0.982 38 G HN 0.122 nan 8.290 nan 0.000 0.505 39 I N 1.051 121.453 120.570 -0.279 0.000 2.488 39 I HA 0.286 4.435 4.170 -0.035 0.000 0.299 39 I C 0.501 176.467 176.117 -0.251 0.000 0.984 39 I CA -1.767 59.320 61.300 -0.356 0.000 1.250 39 I CB 1.204 38.816 38.000 -0.647 0.000 1.389 39 I HN 0.338 nan 8.210 nan 0.000 0.488 40 D N 6.627 126.904 120.400 -0.205 0.000 2.424 40 D HA 0.063 4.682 4.640 -0.035 0.000 0.244 40 D C -2.114 174.073 176.300 -0.187 0.000 1.134 40 D CA -1.474 52.434 54.000 -0.153 0.000 0.881 40 D CB 0.449 41.189 40.800 -0.101 0.000 1.191 40 D HN 0.230 nan 8.370 nan 0.000 0.445 41 P HA -0.126 nan 4.420 nan 0.000 0.220 41 P C 0.772 177.966 177.300 -0.177 0.000 1.148 41 P CA 0.789 63.795 63.100 -0.156 0.000 0.803 41 P CB 0.198 31.828 31.700 -0.117 0.000 0.782 42 N N -0.513 118.105 118.700 -0.137 0.000 2.381 42 N HA -0.097 4.622 4.740 -0.035 0.000 0.182 42 N C 1.572 176.939 175.510 -0.239 0.000 1.025 42 N CA 0.854 53.848 53.050 -0.093 0.000 0.888 42 N CB -0.455 38.136 38.487 0.174 0.000 0.965 42 N HN 0.235 nan 8.380 nan 0.000 0.438 43 R N -0.230 120.039 120.500 -0.385 0.000 2.312 43 R HA 0.181 4.500 4.340 -0.035 0.000 0.205 43 R C 0.083 176.455 176.300 0.120 0.000 0.904 43 R CA -0.034 55.863 56.100 -0.338 0.000 1.052 43 R CB 0.361 30.366 30.300 -0.490 0.000 1.014 43 R HN -0.074 nan 8.270 nan 0.000 0.503 44 S N 0.605 116.284 115.700 -0.034 0.000 2.422 44 S HA 0.373 4.822 4.470 -0.035 0.000 0.308 44 S C -0.916 173.691 174.600 0.013 0.000 1.097 44 S CA -0.597 57.628 58.200 0.042 0.000 1.099 44 S CB 0.237 63.361 63.200 -0.125 0.000 0.976 44 S HN 0.017 nan 8.310 nan 0.000 0.471 45 F N 4.340 124.305 119.950 0.025 0.000 2.480 45 F HA 0.498 5.004 4.527 -0.034 0.000 0.329 45 F C 0.614 176.431 175.800 0.028 0.000 1.091 45 F CA -0.878 57.145 58.000 0.039 0.000 0.972 45 F CB 1.738 40.777 39.000 0.064 0.000 1.150 45 F HN 0.495 nan 8.300 nan 0.000 0.467 46 K N 0.154 120.639 120.400 0.141 0.000 2.139 46 K HA 0.776 5.076 4.320 -0.035 0.000 0.243 46 K C -1.094 175.586 176.600 0.133 0.000 0.983 46 K CA -0.792 55.556 56.287 0.101 0.000 0.890 46 K CB 1.435 33.963 32.500 0.047 0.000 1.090 46 K HN 0.488 nan 8.250 nan 0.000 0.445 47 T N 2.094 116.703 114.554 0.093 0.000 2.786 47 T HA 0.403 4.732 4.350 -0.035 0.000 0.283 47 T C -0.563 174.195 174.700 0.097 0.000 0.992 47 T CA -0.760 61.398 62.100 0.097 0.000 0.954 47 T CB 0.435 69.339 68.868 0.059 0.000 0.934 47 T HN 0.383 nan 8.240 nan 0.000 0.440 48 L N 3.608 124.911 121.223 0.133 0.000 2.346 48 L HA 0.639 4.958 4.340 -0.035 0.000 0.274 48 L C -0.579 176.396 176.870 0.175 0.000 1.007 48 L CA -1.046 53.873 54.840 0.131 0.000 0.818 48 L CB 1.837 43.965 42.059 0.114 0.000 1.284 48 L HN 0.368 nan 8.230 nan 0.000 0.424 49 L N 2.865 124.171 121.223 0.138 0.000 2.334 49 L HA 0.747 5.066 4.340 -0.035 0.000 0.272 49 L C -0.365 176.594 176.870 0.149 0.000 1.020 49 L CA -0.857 54.076 54.840 0.155 0.000 0.812 49 L CB 2.228 44.346 42.059 0.099 0.000 1.264 49 L HN 0.423 nan 8.230 nan 0.000 0.439 50 V N -0.670 119.353 119.914 0.182 0.000 3.102 50 V HA 0.918 5.017 4.120 -0.035 0.000 0.312 50 V C -0.587 175.569 176.094 0.104 0.000 1.135 50 V CA -0.808 61.565 62.300 0.121 0.000 1.022 50 V CB 1.810 33.688 31.823 0.092 0.000 1.056 50 V HN 0.784 nan 8.190 nan 0.000 0.436 51 A N 1.473 124.331 122.820 0.064 0.000 2.288 51 A HA 0.660 4.960 4.320 -0.035 0.000 0.320 51 A C -0.018 177.595 177.584 0.048 0.000 1.217 51 A CA -0.606 51.462 52.037 0.051 0.000 0.840 51 A CB 0.162 19.182 19.000 0.034 0.000 1.179 51 A HN 0.943 nan 8.150 nan 0.000 0.504 52 E N 2.655 122.887 120.200 0.053 0.000 2.366 52 E HA 0.028 4.357 4.350 -0.035 0.000 0.266 52 E C -0.174 176.444 176.600 0.030 0.000 1.015 52 E CA -0.164 56.264 56.400 0.047 0.000 0.906 52 E CB 0.152 29.881 29.700 0.049 0.000 0.979 52 E HN 0.651 nan 8.360 nan 0.000 0.443 53 N N 2.720 121.435 118.700 0.024 0.000 2.678 53 N HA -0.261 4.458 4.740 -0.035 0.000 0.249 53 N C 0.763 176.281 175.510 0.013 0.000 1.119 53 N CA 1.187 54.246 53.050 0.016 0.000 0.718 53 N CB -1.229 37.266 38.487 0.014 0.000 1.060 53 N HN 0.986 nan 8.380 nan 0.000 0.552 54 G N -0.363 108.445 108.800 0.015 0.000 2.162 54 G HA2 -0.322 3.617 3.960 -0.035 0.000 0.260 54 G HA3 -0.322 3.617 3.960 -0.035 0.000 0.260 54 G C -0.333 174.575 174.900 0.013 0.000 0.976 54 G CA 0.439 45.546 45.100 0.012 0.000 0.655 54 G HN 0.604 nan 8.290 nan 0.000 0.533 55 D N 0.424 120.834 120.400 0.016 0.000 2.339 55 D HA 0.387 5.007 4.640 -0.035 0.000 0.241 55 D C 1.465 177.776 176.300 0.018 0.000 1.183 55 D CA -0.365 53.644 54.000 0.015 0.000 0.859 55 D CB 0.679 41.487 40.800 0.014 0.000 1.067 55 D HN 0.178 nan 8.370 nan 0.000 0.484 56 Q N 2.460 122.269 119.800 0.015 0.000 2.451 56 Q HA -0.047 4.272 4.340 -0.035 0.000 0.206 56 Q C 0.973 176.982 176.000 0.014 0.000 0.947 56 Q CA 0.589 56.402 55.803 0.016 0.000 0.937 56 Q CB 0.298 29.044 28.738 0.014 0.000 1.025 56 Q HN 0.592 nan 8.270 nan 0.000 0.511 57 K N -0.050 120.357 120.400 0.011 0.000 2.397 57 K HA 0.166 4.466 4.320 -0.035 0.000 0.202 57 K C -0.101 176.505 176.600 0.010 0.000 1.022 57 K CA -0.062 56.231 56.287 0.009 0.000 1.141 57 K CB 0.405 32.908 32.500 0.004 0.000 0.857 57 K HN -0.087 nan 8.250 nan 0.000 0.514 58 K N 2.112 122.521 120.400 0.016 0.000 2.432 58 K HA 0.359 4.658 4.320 -0.035 0.000 0.226 58 K C -0.584 176.033 176.600 0.029 0.000 1.057 58 K CA -0.277 56.021 56.287 0.018 0.000 1.034 58 K CB 0.967 33.478 32.500 0.018 0.000 1.561 58 K HN 0.012 nan 8.250 nan 0.000 0.492 59 L N 1.290 122.529 121.223 0.026 0.000 2.416 59 L HA 0.724 5.043 4.340 -0.035 0.000 0.262 59 L C 0.124 177.017 176.870 0.039 0.000 1.093 59 L CA -0.829 54.036 54.840 0.043 0.000 0.801 59 L CB 1.457 43.539 42.059 0.038 0.000 1.191 59 L HN 0.503 nan 8.230 nan 0.000 0.459 60 A N 0.499 123.363 122.820 0.074 0.000 2.556 60 A HA 0.674 4.973 4.320 -0.035 0.000 0.294 60 A C -1.565 176.021 177.584 0.003 0.000 1.091 60 A CA -0.403 51.643 52.037 0.015 0.000 0.704 60 A CB 1.733 20.774 19.000 0.067 0.000 1.300 60 A HN 0.681 nan 8.150 nan 0.000 0.406 61 C N 0.697 119.848 119.300 -0.248 0.000 2.379 61 C HA 0.813 5.252 4.460 -0.035 0.000 0.323 61 C C -1.143 173.543 174.990 -0.506 0.000 1.262 61 C CA -0.384 58.520 59.018 -0.189 0.000 1.581 61 C CB -0.322 27.340 27.740 -0.130 0.000 2.221 61 C HN 0.598 nan 8.230 nan 0.000 0.497 62 F N 2.942 122.905 119.950 0.022 0.000 2.529 62 F HA 0.587 5.117 4.527 0.005 0.000 0.320 62 F C -0.064 175.772 175.800 0.060 0.000 1.118 62 F CA -0.681 57.339 58.000 0.033 0.000 0.915 62 F CB 1.586 40.607 39.000 0.035 0.000 1.161 62 F HN 0.174 nan 8.300 nan 0.000 0.445 63 V N 5.397 125.436 119.914 0.208 0.000 2.409 63 V HA 0.723 4.822 4.120 -0.035 0.000 0.291 63 V C -0.503 175.828 176.094 0.395 0.000 1.020 63 V CA -0.664 61.778 62.300 0.237 0.000 0.848 63 V CB 1.440 33.336 31.823 0.122 0.000 0.990 63 V HN 0.659 nan 8.190 nan 0.000 0.430 64 L N 2.444 123.903 121.223 0.394 0.000 2.518 64 L HA 1.017 5.336 4.340 -0.035 0.000 0.257 64 L C -0.019 176.723 176.870 -0.214 0.000 0.980 64 L CA -1.116 53.857 54.840 0.220 0.000 0.837 64 L CB 1.908 44.041 42.059 0.123 0.000 1.410 64 L HN 0.595 nan 8.230 nan 0.000 0.410 65 A N 0.706 123.092 122.820 -0.723 0.000 2.561 65 A HA 0.320 4.619 4.320 -0.035 0.000 0.234 65 A C 1.427 178.820 177.584 -0.318 0.000 1.055 65 A CA 0.557 52.126 52.037 -0.780 0.000 0.756 65 A CB 0.049 18.683 19.000 -0.610 0.000 0.986 65 A HN 1.090 nan 8.150 nan 0.000 0.505 66 T N 0.002 114.413 114.554 -0.238 0.000 2.833 66 T HA -0.079 4.250 4.350 -0.035 0.000 0.269 66 T C 1.621 176.263 174.700 -0.097 0.000 1.054 66 T CA 1.689 63.718 62.100 -0.119 0.000 1.135 66 T CB -0.370 68.441 68.868 -0.095 0.000 0.869 66 T HN 1.080 nan 8.240 nan 0.000 0.466 67 A N 1.637 124.389 122.820 -0.112 0.000 2.072 67 A HA 0.173 4.472 4.320 -0.035 0.000 0.216 67 A C 1.500 179.043 177.584 -0.069 0.000 1.156 67 A CA -0.084 51.905 52.037 -0.080 0.000 0.701 67 A CB -0.394 18.560 19.000 -0.076 0.000 0.816 67 A HN 0.468 nan 8.150 nan 0.000 0.458 71 N N 5.494 124.137 118.700 -0.095 0.000 2.437 71 N HA 0.276 4.995 4.740 -0.035 0.000 0.243 71 N C 0.813 176.242 175.510 -0.136 0.000 1.041 71 N CA -0.282 52.716 53.050 -0.087 0.000 0.940 71 N CB 0.854 39.310 38.487 -0.053 0.000 1.133 71 N HN 0.848 nan 8.380 nan 0.000 0.506 72 L N 3.110 124.255 121.223 -0.129 0.000 2.191 72 L HA -0.125 4.194 4.340 -0.035 0.000 0.212 72 L C 2.224 179.024 176.870 -0.117 0.000 1.103 72 L CA 0.958 55.704 54.840 -0.157 0.000 0.769 72 L CB -0.126 41.866 42.059 -0.112 0.000 0.908 72 L HN 0.476 nan 8.230 nan 0.000 0.438 73 K N 0.568 120.924 120.400 -0.074 0.000 2.026 73 K HA -0.162 4.137 4.320 -0.035 0.000 0.208 73 K C 2.172 178.747 176.600 -0.042 0.000 1.048 73 K CA 1.364 57.623 56.287 -0.047 0.000 0.929 73 K CB -0.040 32.443 32.500 -0.028 0.000 0.713 73 K HN 0.240 nan 8.250 nan 0.000 0.439 74 K N 0.414 120.786 120.400 -0.046 0.000 2.063 74 K HA -0.146 4.153 4.320 -0.035 0.000 0.208 74 K C 2.211 178.792 176.600 -0.031 0.000 1.048 74 K CA 1.377 57.650 56.287 -0.023 0.000 0.928 74 K CB -0.174 32.318 32.500 -0.013 0.000 0.713 74 K HN 0.134 nan 8.250 nan 0.000 0.442 75 A N 1.628 124.357 122.820 -0.152 0.000 1.877 75 A HA -0.124 4.175 4.320 -0.035 0.000 0.216 75 A C 2.414 179.972 177.584 -0.044 0.000 1.186 75 A CA 1.830 53.687 52.037 -0.300 0.000 0.620 75 A CB -0.792 17.619 19.000 -0.981 0.000 0.822 75 A HN 0.333 nan 8.150 nan 0.000 0.443 76 A N 0.049 122.833 122.820 -0.061 0.000 1.873 76 A HA -0.262 4.037 4.320 -0.035 0.000 0.218 76 A C 2.151 179.770 177.584 0.058 0.000 1.193 76 A CA 2.348 54.399 52.037 0.023 0.000 0.629 76 A CB -0.602 18.397 19.000 -0.002 0.000 0.826 76 A HN 0.574 nan 8.150 nan 0.000 0.447 77 K N 0.234 120.657 120.400 0.038 0.000 2.152 77 K HA -0.159 4.140 4.320 -0.035 0.000 0.206 77 K C 2.149 178.791 176.600 0.071 0.000 1.048 77 K CA 1.787 58.101 56.287 0.046 0.000 0.933 77 K CB -0.222 32.297 32.500 0.031 0.000 0.721 77 K HN 0.616 nan 8.250 nan 0.000 0.447 78 S N 0.628 116.393 115.700 0.108 0.000 2.447 78 S HA -0.112 4.337 4.470 -0.035 0.000 0.233 78 S C 1.643 176.318 174.600 0.125 0.000 1.006 78 S CA 1.018 59.300 58.200 0.138 0.000 0.957 78 S CB -0.566 62.764 63.200 0.217 0.000 0.773 78 S HN 0.541 nan 8.310 nan 0.000 0.507 79 I N -3.665 116.987 120.570 0.136 0.000 4.147 79 I HA 0.613 4.762 4.170 -0.035 0.000 0.329 79 I C 1.097 177.253 176.117 0.065 0.000 1.424 79 I CA -0.160 61.198 61.300 0.096 0.000 1.127 79 I CB 0.010 38.087 38.000 0.129 0.000 1.128 79 I HN 0.244 nan 8.210 nan 0.000 0.417 80 G N 1.795 110.631 108.800 0.060 0.000 2.198 80 G HA2 -0.182 3.757 3.960 -0.035 0.000 0.257 80 G HA3 -0.182 3.757 3.960 -0.035 0.000 0.257 80 G C -0.094 174.828 174.900 0.037 0.000 1.042 80 G CA 0.314 45.438 45.100 0.041 0.000 0.791 80 G HN 0.338 nan 8.290 nan 0.000 0.502 81 V N -0.623 119.318 119.914 0.045 0.000 3.019 81 V HA 0.552 4.651 4.120 -0.035 0.000 0.317 81 V C 1.575 177.685 176.094 0.028 0.000 1.094 81 V CA 0.016 62.338 62.300 0.036 0.000 1.000 81 V CB 1.826 33.676 31.823 0.046 0.000 1.060 81 V HN 0.337 nan 8.190 nan 0.000 0.443 82 K N 1.672 122.084 120.400 0.020 0.000 2.001 82 K HA 0.020 4.319 4.320 -0.035 0.000 0.208 82 K C 0.408 177.014 176.600 0.009 0.000 1.048 82 K CA 1.500 57.795 56.287 0.013 0.000 0.932 82 K CB 0.173 32.680 32.500 0.011 0.000 0.715 82 K HN 0.623 nan 8.250 nan 0.000 0.437 83 K N -0.694 119.711 120.400 0.009 0.000 2.495 83 K HA 0.449 4.748 4.320 -0.035 0.000 0.268 83 K C -1.726 174.877 176.600 0.005 0.000 1.008 83 K CA -1.051 55.237 56.287 0.000 0.000 0.882 83 K CB 2.783 35.281 32.500 -0.004 0.000 1.443 83 K HN -0.179 nan 8.250 nan 0.000 0.447 84 V N 1.255 121.163 119.914 -0.010 0.000 2.876 84 V HA 0.362 4.461 4.120 -0.035 0.000 0.312 84 V C -0.997 175.086 176.094 -0.019 0.000 1.085 84 V CA -0.604 61.691 62.300 -0.007 0.000 0.945 84 V CB 2.222 34.028 31.823 -0.028 0.000 1.017 84 V HN 0.744 nan 8.190 nan 0.000 0.428 88 D N 1.688 122.102 120.400 0.023 0.000 2.658 88 D HA -0.054 4.565 4.640 -0.035 0.000 0.230 88 D C 1.440 177.753 176.300 0.022 0.000 1.118 88 D CA 0.827 54.839 54.000 0.019 0.000 0.848 88 D CB 0.890 41.699 40.800 0.016 0.000 1.160 88 D HN 0.662 nan 8.370 nan 0.000 0.497 89 K N 3.274 123.687 120.400 0.021 0.000 2.077 89 K HA -0.286 4.013 4.320 -0.035 0.000 0.213 89 K C 1.292 177.906 176.600 0.023 0.000 1.051 89 K CA 1.824 58.125 56.287 0.024 0.000 0.929 89 K CB 0.010 32.523 32.500 0.021 0.000 0.715 89 K HN 0.394 nan 8.250 nan 0.000 0.451 90 D N -0.226 120.185 120.400 0.018 0.000 2.097 90 D HA -0.073 4.546 4.640 -0.035 0.000 0.197 90 D C 1.851 178.158 176.300 0.013 0.000 0.984 90 D CA 1.401 55.410 54.000 0.014 0.000 0.826 90 D CB -0.184 40.622 40.800 0.010 0.000 0.973 90 D HN 0.386 nan 8.370 nan 0.000 0.460 91 A N 1.043 123.872 122.820 0.014 0.000 1.883 91 A HA -0.102 4.197 4.320 -0.035 0.000 0.217 91 A C 2.412 180.006 177.584 0.017 0.000 1.186 91 A CA 2.677 54.722 52.037 0.013 0.000 0.624 91 A CB -0.983 18.027 19.000 0.016 0.000 0.822 91 A HN 0.299 nan 8.150 nan 0.000 0.444 92 A N -1.001 121.835 122.820 0.027 0.000 1.892 92 A HA -0.284 4.015 4.320 -0.035 0.000 0.218 92 A C 2.212 179.817 177.584 0.035 0.000 1.188 92 A CA 2.028 54.087 52.037 0.037 0.000 0.631 92 A CB -0.694 18.335 19.000 0.047 0.000 0.822 92 A HN 0.663 nan 8.150 nan 0.000 0.447 93 Q N -0.839 118.979 119.800 0.030 0.000 2.084 93 Q HA -0.194 4.126 4.340 -0.035 0.000 0.202 93 Q C 1.867 177.862 176.000 -0.008 0.000 0.978 93 Q CA 1.635 57.451 55.803 0.022 0.000 0.844 93 Q CB -0.028 28.723 28.738 0.022 0.000 0.898 93 Q HN 0.460 nan 8.270 nan 0.000 0.426 94 K N -0.313 120.081 120.400 -0.010 0.000 2.155 94 K HA -0.042 4.257 4.320 -0.035 0.000 0.203 94 K C 2.147 178.726 176.600 -0.034 0.000 1.052 94 K CA 0.947 57.219 56.287 -0.024 0.000 0.948 94 K CB -0.344 32.146 32.500 -0.016 0.000 0.728 94 K HN 0.078 nan 8.250 nan 0.000 0.448 95 S N 0.810 116.498 115.700 -0.020 0.000 2.357 95 S HA -0.114 4.335 4.470 -0.035 0.000 0.221 95 S C 2.097 176.671 174.600 -0.042 0.000 1.031 95 S CA 2.115 60.301 58.200 -0.023 0.000 0.982 95 S CB -0.208 62.990 63.200 -0.003 0.000 0.853 95 S HN 0.550 nan 8.310 nan 0.000 0.458 96 T N -2.575 111.961 114.554 -0.031 0.000 2.937 96 T HA 0.299 4.628 4.350 -0.035 0.000 0.260 96 T C 1.740 176.280 174.700 -0.268 0.000 1.051 96 T CA 1.392 63.460 62.100 -0.052 0.000 1.141 96 T CB -0.662 68.274 68.868 0.114 0.000 0.879 96 T HN 1.013 nan 8.240 nan 0.000 0.459 97 G N 0.295 108.964 108.800 -0.218 0.000 2.179 97 G HA2 -0.222 3.717 3.960 -0.035 0.000 0.260 97 G HA3 -0.222 3.717 3.960 -0.035 0.000 0.260 97 G C -0.029 174.656 174.900 -0.358 0.000 0.977 97 G CA 0.405 45.311 45.100 -0.323 0.000 0.641 97 G HN 0.690 nan 8.290 nan 0.000 0.533 98 Y N -0.638 119.657 120.300 -0.008 0.000 2.587 98 Y HA 0.717 5.245 4.550 -0.037 0.000 0.337 98 Y C 0.983 176.881 175.900 -0.002 0.000 1.065 98 Y CA -1.477 56.618 58.100 -0.008 0.000 1.126 98 Y CB 1.288 39.743 38.460 -0.008 0.000 1.279 98 Y HN 0.029 nan 8.280 nan 0.000 0.489 99 L N 1.942 123.278 121.223 0.188 0.000 2.357 99 L HA 0.370 4.689 4.340 -0.035 0.000 0.273 99 L C -0.420 176.500 176.870 0.083 0.000 1.080 99 L CA -1.181 53.719 54.840 0.101 0.000 0.803 99 L CB 0.986 43.086 42.059 0.068 0.000 1.174 99 L HN 0.332 nan 8.230 nan 0.000 0.443 100 V N 1.954 121.905 119.914 0.063 0.000 2.752 100 V HA 0.038 4.137 4.120 -0.035 0.000 0.306 100 V C 1.329 177.445 176.094 0.036 0.000 1.099 100 V CA 1.473 63.801 62.300 0.047 0.000 1.240 100 V CB 0.163 32.011 31.823 0.041 0.000 0.887 100 V HN 1.160 nan 8.190 nan 0.000 0.499 101 G N 3.482 112.299 108.800 0.028 0.000 2.179 101 G HA2 -0.145 3.794 3.960 -0.035 0.000 0.260 101 G HA3 -0.145 3.794 3.960 -0.035 0.000 0.260 101 G C 0.663 175.564 174.900 0.000 0.000 0.977 101 G CA 0.152 45.265 45.100 0.021 0.000 0.641 101 G HN 1.772 nan 8.290 nan 0.000 0.533 102 G N -0.391 108.399 108.800 -0.017 0.000 4.658 102 G HA2 0.513 4.452 3.960 -0.035 0.000 0.279 102 G HA3 0.513 4.452 3.960 -0.035 0.000 0.279 102 G C 0.137 174.931 174.900 -0.177 0.000 0.997 102 G CA -0.273 44.777 45.100 -0.084 0.000 0.765 102 G HN 0.534 nan 8.290 nan 0.000 0.442 103 I N 2.219 122.727 120.570 -0.104 0.000 2.363 103 I HA 0.195 4.344 4.170 -0.035 0.000 0.292 103 I C 0.613 176.572 176.117 -0.264 0.000 1.075 103 I CA -0.040 61.184 61.300 -0.126 0.000 1.333 103 I CB 1.373 39.399 38.000 0.044 0.000 1.415 103 I HN 0.075 nan 8.210 nan 0.000 0.502 104 S N 8.409 123.737 115.700 -0.621 0.000 2.584 104 S HA 0.332 4.781 4.470 -0.035 0.000 0.273 104 S C -1.127 173.419 174.600 -0.090 0.000 1.311 104 S CA -1.511 56.476 58.200 -0.354 0.000 1.034 104 S CB 1.075 63.990 63.200 -0.475 0.000 0.939 104 S HN 0.455 nan 8.310 nan 0.000 0.513 105 P HA 0.036 nan 4.420 nan 0.000 0.226 105 P C -0.176 177.126 177.300 0.003 0.000 1.153 105 P CA 0.407 63.502 63.100 -0.009 0.000 0.777 105 P CB 0.098 31.778 31.700 -0.033 0.000 0.794 106 L N -0.431 120.788 121.223 -0.007 0.000 2.322 106 L HA 0.492 4.811 4.340 -0.035 0.000 0.279 106 L C 1.608 178.536 176.870 0.098 0.000 1.036 106 L CA 0.556 55.394 54.840 -0.002 0.000 0.807 106 L CB -0.175 41.840 42.059 -0.073 0.000 1.226 106 L HN 0.263 nan 8.230 nan 0.000 0.433 107 G N 2.001 110.843 108.800 0.070 0.000 2.136 107 G HA2 -0.244 3.695 3.960 -0.035 0.000 0.242 107 G HA3 -0.244 3.695 3.960 -0.035 0.000 0.242 107 G C 0.390 175.326 174.900 0.060 0.000 0.989 107 G CA -0.136 45.014 45.100 0.084 0.000 0.682 107 G HN 0.592 nan 8.290 nan 0.000 0.522 108 Q N -0.189 119.653 119.800 0.069 0.000 2.392 108 Q HA 0.291 4.610 4.340 -0.035 0.000 0.262 108 Q C 1.510 177.461 176.000 -0.083 0.000 1.003 108 Q CA 0.089 55.881 55.803 -0.019 0.000 0.888 108 Q CB 0.719 29.479 28.738 0.036 0.000 1.260 108 Q HN 0.340 nan 8.270 nan 0.000 0.435 109 K N 1.494 121.812 120.400 -0.136 0.000 2.002 109 K HA -0.080 4.220 4.320 -0.035 0.000 0.209 109 K C 0.205 176.766 176.600 -0.065 0.000 1.048 109 K CA 1.235 57.458 56.287 -0.106 0.000 0.930 109 K CB 0.073 32.502 32.500 -0.119 0.000 0.714 109 K HN 0.389 nan 8.250 nan 0.000 0.438 110 K N 1.843 122.211 120.400 -0.054 0.000 2.211 110 K HA 0.156 4.456 4.320 -0.035 0.000 0.275 110 K C -0.334 176.247 176.600 -0.032 0.000 1.024 110 K CA -0.429 55.836 56.287 -0.037 0.000 0.887 110 K CB 1.575 34.057 32.500 -0.030 0.000 1.084 110 K HN -0.023 nan 8.250 nan 0.000 0.463 111 R N 2.600 123.081 120.500 -0.031 0.000 2.370 111 R HA 0.104 4.423 4.340 -0.035 0.000 0.309 111 R C -0.184 176.095 176.300 -0.034 0.000 1.059 111 R CA -0.197 55.883 56.100 -0.033 0.000 0.981 111 R CB 0.223 30.503 30.300 -0.032 0.000 0.972 111 R HN 0.444 nan 8.270 nan 0.000 0.437 112 V N 1.035 120.924 119.914 -0.042 0.000 3.158 112 V HA 0.543 4.642 4.120 -0.035 0.000 0.311 112 V C -0.806 175.242 176.094 -0.077 0.000 1.181 112 V CA -1.294 60.977 62.300 -0.048 0.000 1.054 112 V CB 1.812 33.611 31.823 -0.040 0.000 1.085 112 V HN 0.849 nan 8.190 nan 0.000 0.446 113 K N 0.652 120.999 120.400 -0.088 0.000 2.382 113 K HA 0.505 4.804 4.320 -0.035 0.000 0.275 113 K C -0.511 175.954 176.600 -0.225 0.000 1.009 113 K CA 0.051 56.259 56.287 -0.131 0.000 0.970 113 K CB 0.705 33.138 32.500 -0.113 0.000 0.934 113 K HN 0.753 nan 8.250 nan 0.000 0.479 114 T N 1.874 116.278 114.554 -0.250 0.000 2.881 114 T HA 0.363 4.692 4.350 -0.035 0.000 0.290 114 T C -1.062 173.420 174.700 -0.362 0.000 1.000 114 T CA -0.775 61.132 62.100 -0.322 0.000 0.978 114 T CB 1.595 70.330 68.868 -0.222 0.000 0.997 114 T HN 0.428 nan 8.240 nan 0.000 0.443 115 V N 4.367 123.993 119.914 -0.479 0.000 2.588 115 V HA 0.579 4.678 4.120 -0.035 0.000 0.304 115 V C -0.456 175.531 176.094 -0.178 0.000 1.042 115 V CA -0.852 61.259 62.300 -0.314 0.000 0.877 115 V CB 1.811 33.514 31.823 -0.199 0.000 0.996 115 V HN 0.795 nan 8.190 nan 0.000 0.425 116 I N 3.526 123.987 120.570 -0.181 0.000 2.460 116 I HA 0.367 4.517 4.170 -0.035 0.000 0.298 116 I C 0.491 176.716 176.117 0.180 0.000 0.989 116 I CA -0.352 60.918 61.300 -0.049 0.000 1.173 116 I CB 1.484 39.323 38.000 -0.268 0.000 1.338 116 I HN 0.647 nan 8.210 nan 0.000 0.456 117 N N 2.854 121.751 118.700 0.329 0.000 2.518 117 N HA 0.020 4.739 4.740 -0.035 0.000 0.266 117 N C 0.745 176.496 175.510 0.402 0.000 1.196 117 N CA 0.081 53.339 53.050 0.347 0.000 0.947 117 N CB 1.090 39.783 38.487 0.343 0.000 1.098 117 N HN 0.584 nan 8.380 nan 0.000 0.450 118 S N 1.224 117.108 115.700 0.307 0.000 2.383 118 S HA -0.167 4.282 4.470 -0.035 0.000 0.229 118 S C 1.919 176.621 174.600 0.169 0.000 1.030 118 S CA 1.921 60.269 58.200 0.247 0.000 1.002 118 S CB -0.358 62.930 63.200 0.147 0.000 0.829 118 S HN 0.891 nan 8.310 nan 0.000 0.467 119 T N 0.728 115.405 114.554 0.205 0.000 2.869 119 T HA -0.068 4.261 4.350 -0.035 0.000 0.270 119 T C 1.764 176.625 174.700 0.269 0.000 1.082 119 T CA 1.161 63.367 62.100 0.177 0.000 1.123 119 T CB -0.540 68.454 68.868 0.210 0.000 0.856 119 T HN 0.341 nan 8.240 nan 0.000 0.499 120 A N 1.666 124.746 122.820 0.433 0.000 1.948 120 A HA 0.028 4.327 4.320 -0.035 0.000 0.220 120 A C 2.185 179.841 177.584 0.119 0.000 1.177 120 A CA 1.372 53.628 52.037 0.366 0.000 0.636 120 A CB -0.856 18.232 19.000 0.146 0.000 0.815 120 A HN 0.476 nan 8.150 nan 0.000 0.449 121 L N 0.650 121.809 121.223 -0.107 0.000 2.549 121 L HA -0.091 4.228 4.340 -0.035 0.000 0.229 121 L C 2.158 178.896 176.870 -0.220 0.000 1.158 121 L CA 1.792 56.474 54.840 -0.263 0.000 0.842 121 L CB -0.919 40.888 42.059 -0.421 0.000 0.952 121 L HN 0.765 nan 8.230 nan 0.000 0.452 122 E N -1.989 118.016 120.200 -0.325 0.000 2.479 122 E HA -0.023 4.306 4.350 -0.035 0.000 0.193 122 E C -0.077 176.203 176.600 -0.532 0.000 1.049 122 E CA -0.065 56.057 56.400 -0.463 0.000 0.870 122 E CB 0.023 29.395 29.700 -0.547 0.000 0.944 122 E HN 0.261 nan 8.360 nan 0.000 0.492 123 F N 1.180 121.143 119.950 0.021 0.000 2.507 123 F HA 0.299 4.804 4.527 -0.038 0.000 0.327 123 F C 1.459 177.263 175.800 0.007 0.000 1.068 123 F CA -1.226 56.796 58.000 0.036 0.000 0.965 123 F CB 1.468 40.521 39.000 0.088 0.000 1.192 123 F HN -0.283 nan 8.300 nan 0.000 0.476 124 E N 0.172 120.498 120.200 0.210 0.000 2.072 124 E HA -0.045 4.284 4.350 -0.035 0.000 0.191 124 E C 0.664 177.318 176.600 0.090 0.000 0.985 124 E CA 1.240 57.705 56.400 0.108 0.000 0.801 124 E CB -0.289 29.463 29.700 0.087 0.000 0.750 124 E HN 0.698 nan 8.360 nan 0.000 0.452 125 T N -1.341 113.280 114.554 0.113 0.000 2.906 125 T HA 0.693 5.022 4.350 -0.035 0.000 0.295 125 T C 0.202 174.922 174.700 0.034 0.000 1.075 125 T CA -1.050 61.068 62.100 0.031 0.000 1.005 125 T CB 1.852 70.693 68.868 -0.045 0.000 1.136 125 T HN 0.102 nan 8.240 nan 0.000 0.498 126 I N -1.661 118.878 120.570 -0.052 0.000 3.108 126 I HA 0.798 4.947 4.170 -0.035 0.000 0.312 126 I C -1.738 174.338 176.117 -0.067 0.000 1.095 126 I CA -1.849 59.441 61.300 -0.016 0.000 1.000 126 I CB 1.925 39.809 38.000 -0.194 0.000 1.229 126 I HN 0.590 nan 8.210 nan 0.000 0.454 127 Y N 2.277 122.592 120.300 0.025 0.000 2.364 127 Y HA 0.691 5.219 4.550 -0.036 0.000 0.340 127 Y C 0.103 176.049 175.900 0.076 0.000 0.975 127 Y CA -0.706 57.411 58.100 0.029 0.000 1.089 127 Y CB 2.023 40.470 38.460 -0.023 0.000 1.192 127 Y HN 0.519 nan 8.280 nan 0.000 0.454 128 V N -0.777 119.231 119.914 0.156 0.000 3.126 128 V HA 0.656 4.755 4.120 -0.035 0.000 0.314 128 V C 0.063 176.206 176.094 0.083 0.000 1.138 128 V CA -1.277 61.093 62.300 0.117 0.000 1.034 128 V CB 1.650 33.493 31.823 0.034 0.000 1.075 128 V HN 0.677 nan 8.190 nan 0.000 0.442 129 S N 0.821 116.542 115.700 0.035 0.000 2.552 129 S HA 0.308 4.757 4.470 -0.035 0.000 0.289 129 S C 1.312 175.862 174.600 -0.084 0.000 1.304 129 S CA 0.359 58.550 58.200 -0.016 0.000 1.063 129 S CB 0.525 63.674 63.200 -0.086 0.000 0.848 129 S HN 1.686 nan 8.310 nan 0.000 0.499 130 G N 2.053 110.814 108.800 -0.065 0.000 3.026 130 G HA2 0.404 4.343 3.960 -0.035 0.000 0.208 130 G HA3 0.404 4.343 3.960 -0.035 0.000 0.208 130 G C 1.021 175.804 174.900 -0.196 0.000 1.169 130 G CA 0.180 45.218 45.100 -0.104 0.000 0.788 130 G HN 1.746 nan 8.290 nan 0.000 0.533 131 G N -0.123 108.476 108.800 -0.335 0.000 2.157 131 G HA2 -0.173 3.766 3.960 -0.035 0.000 0.239 131 G HA3 -0.173 3.766 3.960 -0.035 0.000 0.239 131 G C 0.106 174.857 174.900 -0.249 0.000 0.982 131 G CA 0.429 45.167 45.100 -0.602 0.000 0.650 131 G HN 1.252 nan 8.290 nan 0.000 0.527 132 K N -0.849 119.445 120.400 -0.176 0.000 2.572 132 K HA 0.629 4.928 4.320 -0.035 0.000 0.263 132 K C -0.103 176.366 176.600 -0.219 0.000 0.932 132 K CA -1.184 55.014 56.287 -0.149 0.000 0.838 132 K CB 1.297 33.729 32.500 -0.114 0.000 1.366 132 K HN 0.142 nan 8.250 nan 0.000 0.425 133 R N 0.969 121.300 120.500 -0.282 0.000 2.537 133 R HA 0.123 4.442 4.340 -0.035 0.000 0.281 133 R C 0.813 176.740 176.300 -0.622 0.000 0.988 133 R CA 1.978 57.858 56.100 -0.368 0.000 1.077 133 R CB 0.125 30.181 30.300 -0.407 0.000 0.932 133 R HN 1.081 nan 8.270 nan 0.000 0.409 134 G N 2.093 110.446 108.800 -0.745 0.000 2.175 134 G HA2 -0.246 3.693 3.960 -0.035 0.000 0.244 134 G HA3 -0.246 3.693 3.960 -0.035 0.000 0.244 134 G C -0.056 174.321 174.900 -0.873 0.000 0.982 134 G CA -0.430 43.882 45.100 -1.313 0.000 0.641 134 G HN 0.436 nan 8.290 nan 0.000 0.527 135 L N 1.088 122.072 121.223 -0.399 0.000 2.362 135 L HA 0.756 5.075 4.340 -0.035 0.000 0.275 135 L C -0.329 176.593 176.870 0.087 0.000 0.998 135 L CA -0.792 53.985 54.840 -0.105 0.000 0.820 135 L CB 2.271 44.288 42.059 -0.070 0.000 1.270 135 L HN 0.079 nan 8.230 nan 0.000 0.415 136 S N 1.578 117.416 115.700 0.230 0.000 2.557 136 S HA 0.529 4.978 4.470 -0.035 0.000 0.291 136 S C -0.451 174.314 174.600 0.276 0.000 1.116 136 S CA -0.540 57.829 58.200 0.282 0.000 0.992 136 S CB 2.460 65.902 63.200 0.404 0.000 1.028 136 S HN 0.249 nan 8.310 nan 0.000 0.484 137 V N 3.096 123.110 119.914 0.168 0.000 2.406 137 V HA 0.318 4.417 4.120 -0.035 0.000 0.272 137 V C 0.396 176.517 176.094 0.045 0.000 1.043 137 V CA -0.464 61.916 62.300 0.132 0.000 0.915 137 V CB 1.153 32.961 31.823 -0.025 0.000 0.988 137 V HN 0.866 nan 8.190 nan 0.000 0.466 138 E N 5.398 125.607 120.200 0.016 0.000 2.227 138 E HA 0.655 4.984 4.350 -0.035 0.000 0.282 138 E C -1.108 175.438 176.600 -0.089 0.000 1.015 138 E CA -0.422 55.782 56.400 -0.326 0.000 0.823 138 E CB 1.427 30.855 29.700 -0.454 0.000 1.081 138 E HN 0.689 nan 8.360 nan 0.000 0.396 139 I N 2.809 123.309 120.570 -0.117 0.000 2.775 139 I HA 0.436 4.585 4.170 -0.035 0.000 0.295 139 I C -1.151 174.947 176.117 -0.031 0.000 1.287 139 I CA -0.701 60.587 61.300 -0.021 0.000 1.029 139 I CB 1.760 39.753 38.000 -0.012 0.000 1.282 139 I HN 0.720 nan 8.210 nan 0.000 0.426 140 A N 8.518 131.341 122.820 0.004 0.000 2.520 140 A HA 0.358 4.657 4.320 -0.035 0.000 0.245 140 A C -1.915 175.686 177.584 0.028 0.000 1.072 140 A CA -0.805 51.242 52.037 0.017 0.000 0.761 140 A CB -0.332 18.683 19.000 0.025 0.000 1.004 140 A HN 0.630 nan 8.150 nan 0.000 0.499 141 P HA -0.180 nan 4.420 nan 0.000 0.217 141 P C 1.086 178.536 177.300 0.250 0.000 1.150 141 P CA 1.197 64.364 63.100 0.112 0.000 0.832 141 P CB 0.152 31.909 31.700 0.095 0.000 0.787 142 Q N -0.299 119.595 119.800 0.157 0.000 2.230 142 Q HA -0.109 4.210 4.340 -0.035 0.000 0.202 142 Q C 1.607 177.682 176.000 0.125 0.000 0.963 142 Q CA 1.150 57.070 55.803 0.195 0.000 0.866 142 Q CB -0.568 28.220 28.738 0.083 0.000 0.931 142 Q HN 0.345 nan 8.270 nan 0.000 0.452 143 D N 0.641 121.086 120.400 0.074 0.000 2.149 143 D HA -0.111 4.508 4.640 -0.035 0.000 0.201 143 D C 1.968 178.281 176.300 0.022 0.000 0.972 143 D CA 0.381 54.407 54.000 0.044 0.000 0.835 143 D CB -0.147 40.676 40.800 0.039 0.000 0.966 143 D HN 0.101 nan 8.370 nan 0.000 0.476 144 L N 1.156 122.390 121.223 0.017 0.000 2.017 144 L HA -0.098 4.221 4.340 -0.035 0.000 0.208 144 L C 2.123 178.959 176.870 -0.057 0.000 1.073 144 L CA 1.869 56.691 54.840 -0.031 0.000 0.745 144 L CB -0.807 41.220 42.059 -0.055 0.000 0.894 144 L HN -0.015 nan 8.230 nan 0.000 0.432 145 A N -0.694 122.099 122.820 -0.045 0.000 1.940 145 A HA -0.285 4.014 4.320 -0.035 0.000 0.219 145 A C 2.454 179.996 177.584 -0.070 0.000 1.176 145 A CA 2.072 54.025 52.037 -0.139 0.000 0.631 145 A CB -0.638 18.251 19.000 -0.185 0.000 0.814 145 A HN 0.535 nan 8.150 nan 0.000 0.446 146 K N -0.368 120.026 120.400 -0.009 0.000 2.057 146 K HA -0.061 4.238 4.320 -0.035 0.000 0.206 146 K C 1.740 178.327 176.600 -0.023 0.000 1.050 146 K CA 1.435 57.719 56.287 -0.005 0.000 0.935 146 K CB -0.226 32.283 32.500 0.016 0.000 0.715 146 K HN 0.217 nan 8.250 nan 0.000 0.439 147 V N 1.487 121.385 119.914 -0.028 0.000 2.343 147 V HA -0.219 3.880 4.120 -0.035 0.000 0.247 147 V C 2.015 178.080 176.094 -0.048 0.000 1.051 147 V CA 1.557 63.837 62.300 -0.034 0.000 1.036 147 V CB -0.316 31.484 31.823 -0.037 0.000 0.654 147 V HN 0.334 nan 8.190 nan 0.000 0.451 148 L N 0.115 121.297 121.223 -0.068 0.000 2.607 148 L HA 0.360 4.679 4.340 -0.035 0.000 0.228 148 L C 1.577 178.393 176.870 -0.090 0.000 1.123 148 L CA 0.606 55.397 54.840 -0.082 0.000 0.890 148 L CB -0.416 41.580 42.059 -0.105 0.000 1.103 148 L HN 0.526 nan 8.230 nan 0.000 0.468 149 G N 1.374 110.126 108.800 -0.080 0.000 2.323 149 G HA2 -0.254 3.685 3.960 -0.035 0.000 0.292 149 G HA3 -0.254 3.685 3.960 -0.035 0.000 0.292 149 G C 0.297 175.128 174.900 -0.114 0.000 1.040 149 G CA 0.324 45.378 45.100 -0.077 0.000 0.942 149 G HN 0.498 nan 8.290 nan 0.000 0.506 150 A N -0.695 122.024 122.820 -0.168 0.000 2.279 150 A HA 0.778 5.077 4.320 -0.035 0.000 0.303 150 A C 0.386 177.796 177.584 -0.289 0.000 1.108 150 A CA -0.380 51.506 52.037 -0.252 0.000 0.830 150 A CB 0.802 19.592 19.000 -0.350 0.000 1.106 150 A HN 0.514 nan 8.150 nan 0.000 0.493 151 E N -0.128 119.903 120.200 -0.281 0.000 2.222 151 E HA 0.484 4.813 4.350 -0.035 0.000 0.272 151 E C -1.645 174.759 176.600 -0.327 0.000 0.982 151 E CA -0.215 56.066 56.400 -0.199 0.000 0.842 151 E CB 1.410 31.065 29.700 -0.076 0.000 1.144 151 E HN 0.500 nan 8.360 nan 0.000 0.397 152 F N 0.991 120.949 119.950 0.013 0.000 2.385 152 F HA 0.355 4.861 4.527 -0.035 0.000 0.360 152 F C 0.240 176.068 175.800 0.047 0.000 1.122 152 F CA -0.238 57.781 58.000 0.031 0.000 1.090 152 F CB 1.652 40.666 39.000 0.024 0.000 1.150 152 F HN 0.189 nan 8.300 nan 0.000 0.472 153 T N 1.244 115.934 114.554 0.226 0.000 2.868 153 T HA 0.143 4.472 4.350 -0.035 0.000 0.306 153 T C -1.504 173.298 174.700 0.170 0.000 1.224 153 T CA -0.902 61.299 62.100 0.168 0.000 1.012 153 T CB 1.928 70.878 68.868 0.137 0.000 1.221 153 T HN 0.358 nan 8.240 nan 0.000 0.499 154 D N 1.982 122.460 120.400 0.129 0.000 2.346 154 D HA 0.191 4.810 4.640 -0.035 0.000 0.260 154 D C 0.840 177.200 176.300 0.101 0.000 1.252 154 D CA -0.363 53.703 54.000 0.110 0.000 0.895 154 D CB 0.099 40.944 40.800 0.075 0.000 1.097 154 D HN 0.597 nan 8.370 nan 0.000 0.489 155 I N 1.487 122.123 120.570 0.110 0.000 4.102 155 I HA 0.215 4.364 4.170 -0.035 0.000 0.325 155 I C -0.200 175.934 176.117 0.028 0.000 1.471 155 I CA -0.615 60.729 61.300 0.074 0.000 1.133 155 I CB 0.294 38.383 38.000 0.148 0.000 1.184 155 I HN 0.125 nan 8.210 nan 0.000 0.451 156 V N -2.425 117.512 119.914 0.039 0.000 3.096 156 V HA 0.650 4.749 4.120 -0.035 0.000 0.319 156 V C -0.460 175.637 176.094 0.004 0.000 1.103 156 V CA -0.488 61.822 62.300 0.017 0.000 1.016 156 V CB 1.955 33.794 31.823 0.027 0.000 1.090 156 V HN 0.037 nan 8.190 nan 0.000 0.449 157 D N -0.185 120.211 120.400 -0.006 0.000 2.539 157 D HA 0.373 4.992 4.640 -0.035 0.000 0.280 157 D C 0.214 176.512 176.300 -0.004 0.000 1.208 157 D CA 0.245 54.241 54.000 -0.007 0.000 1.088 157 D CB 0.680 41.471 40.800 -0.015 0.000 1.149 157 D HN 1.023 nan 8.370 nan 0.000 0.596 158 E N 0.000 120.197 120.200 -0.005 0.000 2.725 158 E HA 0.000 4.329 4.350 -0.035 0.000 0.291 158 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 158 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440