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 2glp_1_C DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER DATA SEQUENCE E 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.841 176.000 -0.265 0.000 1.003 9 Q CA 0.000 55.607 55.803 -0.327 0.000 1.022 9 Q CB 0.000 28.227 28.738 -0.852 0.000 1.108 10 S N -1.218 114.266 115.700 -0.361 0.000 2.619 10 S HA 0.160 4.630 4.470 -0.000 0.000 0.238 10 S C -0.630 173.828 174.600 -0.236 0.000 1.068 10 S CA 0.253 58.362 58.200 -0.151 0.000 0.926 10 S CB 0.592 63.746 63.200 -0.076 0.000 0.864 10 S HN 0.356 nan 8.310 nan 0.000 0.493 11 Q N 0.936 120.438 119.800 -0.495 0.000 2.363 11 Q HA 0.400 4.740 4.340 -0.000 0.000 0.265 11 Q C -1.927 173.603 176.000 -0.783 0.000 1.032 11 Q CA -0.355 55.151 55.803 -0.494 0.000 0.746 11 Q CB 1.061 29.566 28.738 -0.389 0.000 1.237 11 Q HN 0.326 nan 8.270 nan 0.000 0.475 12 F N 2.250 121.921 119.950 -0.464 0.000 2.443 12 F HA 0.486 5.013 4.527 0.000 0.000 0.335 12 F C -0.016 175.558 175.800 -0.376 0.000 1.104 12 F CA -0.603 57.172 58.000 -0.374 0.000 1.013 12 F CB 0.733 39.619 39.000 -0.190 0.000 1.136 12 F HN 0.381 nan 8.300 nan 0.000 0.470 13 F N 1.810 122.038 119.950 0.463 0.000 2.403 13 F HA 0.314 4.841 4.527 0.000 0.000 0.326 13 F C 1.601 177.462 175.800 0.101 0.000 1.099 13 F CA -0.616 57.498 58.000 0.190 0.000 1.036 13 F CB 0.282 39.355 39.000 0.122 0.000 1.336 13 F HN 0.373 nan 8.300 nan 0.000 0.497 14 I N 1.087 121.782 120.570 0.208 0.000 2.315 14 I HA -0.275 3.895 4.170 -0.000 0.000 0.251 14 I C 1.807 177.969 176.117 0.075 0.000 1.125 14 I CA 1.765 63.118 61.300 0.089 0.000 1.392 14 I CB -0.587 37.447 38.000 0.058 0.000 1.065 14 I HN 0.592 nan 8.210 nan 0.000 0.424 15 E N -0.757 119.457 120.200 0.023 0.000 2.150 15 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 15 E C 2.088 178.686 176.600 -0.002 0.000 0.985 15 E CA 1.330 57.698 56.400 -0.054 0.000 0.814 15 E CB -0.455 29.143 29.700 -0.170 0.000 0.752 15 E HN 0.609 nan 8.360 nan 0.000 0.466 16 H N -0.004 119.226 119.070 0.267 0.000 2.403 16 H HA 0.099 4.655 4.556 -0.000 0.000 0.298 16 H C 2.182 177.775 175.328 0.443 0.000 1.059 16 H CA 0.933 57.224 56.048 0.406 0.000 1.363 16 H CB -0.081 29.830 29.762 0.248 0.000 1.410 16 H HN 0.171 nan 8.280 nan 0.000 0.528 17 I N 0.902 121.680 120.570 0.346 0.000 2.226 17 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 17 I C 2.397 178.631 176.117 0.194 0.000 1.100 17 I CA 0.913 62.347 61.300 0.223 0.000 1.374 17 I CB -0.274 37.732 38.000 0.010 0.000 1.057 17 I HN 0.106 nan 8.210 nan 0.000 0.413 18 L N 0.106 121.418 121.223 0.149 0.000 2.131 18 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 18 L C 2.402 179.329 176.870 0.095 0.000 1.092 18 L CA 1.379 56.279 54.840 0.101 0.000 0.759 18 L CB -0.418 41.684 42.059 0.073 0.000 0.903 18 L HN 0.362 nan 8.230 nan 0.000 0.435 19 Q N -0.921 118.972 119.800 0.156 0.000 2.432 19 Q HA -0.019 4.321 4.340 -0.000 0.000 0.205 19 Q C 1.689 177.672 176.000 -0.029 0.000 0.945 19 Q CA 0.540 56.391 55.803 0.080 0.000 0.924 19 Q CB 0.519 29.346 28.738 0.148 0.000 1.016 19 Q HN 0.472 nan 8.270 nan 0.000 0.503 20 I N -0.266 120.324 120.570 0.032 0.000 3.194 20 I HA 0.072 4.242 4.170 -0.000 0.000 0.271 20 I C 0.932 176.923 176.117 -0.211 0.000 1.150 20 I CA 0.507 61.696 61.300 -0.185 0.000 1.440 20 I CB -0.310 37.626 38.000 -0.107 0.000 1.276 20 I HN 0.085 nan 8.210 nan 0.000 0.457 21 L N 3.300 124.523 121.223 -0.002 0.000 2.375 21 L HA 0.187 4.527 4.340 -0.000 0.000 0.271 21 L C -1.087 175.819 176.870 0.060 0.000 1.107 21 L CA -1.120 53.761 54.840 0.067 0.000 0.806 21 L CB 0.722 42.875 42.059 0.157 0.000 1.146 21 L HN -0.034 nan 8.230 nan 0.000 0.447 22 P HA -0.046 nan 4.420 nan 0.000 0.230 22 P C 0.103 177.379 177.300 -0.040 0.000 1.168 22 P CA 0.468 63.535 63.100 -0.054 0.000 0.793 22 P CB 0.126 31.740 31.700 -0.144 0.000 0.851 23 H N 0.732 119.782 119.070 -0.032 0.000 3.038 23 H HA 0.181 4.737 4.556 -0.000 0.000 0.338 23 H C 1.142 176.463 175.328 -0.012 0.000 1.041 23 H CA 0.867 56.898 56.048 -0.029 0.000 1.394 23 H CB 0.214 29.953 29.762 -0.037 0.000 1.357 23 H HN -0.022 nan 8.280 nan 0.000 0.600 24 R N 0.899 121.459 120.500 0.100 0.000 2.947 24 R HA 0.205 4.545 4.340 -0.000 0.000 0.253 24 R C -0.937 175.421 176.300 0.096 0.000 1.208 24 R CA -1.281 54.874 56.100 0.092 0.000 1.012 24 R CB 0.680 31.021 30.300 0.068 0.000 1.267 24 R HN 0.637 nan 8.270 nan 0.000 0.473 25 Y N 3.836 124.141 120.300 0.009 0.000 2.610 25 Y HA 0.100 4.650 4.550 0.000 0.000 0.332 25 Y C -1.186 174.708 175.900 -0.010 0.000 1.201 25 Y CA -0.531 57.569 58.100 0.000 0.000 1.465 25 Y CB 0.609 39.068 38.460 -0.003 0.000 1.283 25 Y HN 0.267 nan 8.280 nan 0.000 0.563 26 P HA 0.182 nan 4.420 nan 0.000 0.240 26 P C -0.515 176.544 177.300 -0.401 0.000 1.854 26 P CA 0.127 62.628 63.100 -0.998 0.000 1.081 26 P CB 0.342 31.272 31.700 -1.284 0.000 1.646 27 M N -0.058 119.430 119.600 -0.186 0.000 2.414 27 M HA 0.189 4.669 4.480 -0.000 0.000 0.357 27 M C -0.049 176.250 176.300 -0.002 0.000 1.059 27 M CA -0.443 54.808 55.300 -0.081 0.000 0.959 27 M CB 0.664 33.244 32.600 -0.033 0.000 1.522 27 M HN 0.021 nan 8.290 nan 0.000 0.551 28 L N 2.045 123.268 121.223 0.001 0.000 2.282 28 L HA 0.334 4.674 4.340 -0.000 0.000 0.287 28 L C 0.042 176.893 176.870 -0.032 0.000 1.075 28 L CA 0.421 55.261 54.840 -0.000 0.000 0.839 28 L CB 0.107 42.194 42.059 0.048 0.000 1.219 28 L HN 0.239 nan 8.230 nan 0.000 0.434 29 L N 5.910 127.083 121.223 -0.083 0.000 2.848 29 L HA 0.341 4.681 4.340 -0.000 0.000 0.240 29 L C -0.613 176.254 176.870 -0.006 0.000 1.232 29 L CA -0.239 54.592 54.840 -0.014 0.000 1.031 29 L CB 0.091 42.162 42.059 0.020 0.000 1.338 29 L HN 0.355 nan 8.230 nan 0.000 0.509 30 V N -1.485 118.386 119.914 -0.071 0.000 2.524 30 V HA 0.246 4.366 4.120 -0.000 0.000 0.297 30 V C -0.101 175.914 176.094 -0.132 0.000 1.035 30 V CA -0.558 61.692 62.300 -0.083 0.000 0.867 30 V CB 2.101 33.807 31.823 -0.195 0.000 1.004 30 V HN 0.050 nan 8.190 nan 0.000 0.426 31 D N 2.565 122.848 120.400 -0.196 0.000 2.240 31 D HA 0.136 4.776 4.640 -0.000 0.000 0.206 31 D C 0.853 176.972 176.300 -0.301 0.000 0.963 31 D CA 0.767 54.628 54.000 -0.232 0.000 0.863 31 D CB 0.794 41.440 40.800 -0.258 0.000 0.973 31 D HN 0.498 nan 8.370 nan 0.000 0.501 32 R N 0.043 120.257 120.500 -0.477 0.000 2.634 32 R HA 0.278 4.618 4.340 -0.000 0.000 0.263 32 R C -1.839 174.241 176.300 -0.367 0.000 1.060 32 R CA -0.551 55.297 56.100 -0.420 0.000 0.898 32 R CB 1.458 31.495 30.300 -0.438 0.000 1.253 32 R HN -0.227 nan 8.270 nan 0.000 0.461 33 I N 3.541 123.933 120.570 -0.295 0.000 2.354 33 I HA 0.198 4.368 4.170 -0.000 0.000 0.292 33 I C 1.419 177.465 176.117 -0.119 0.000 0.989 33 I CA -0.333 60.853 61.300 -0.191 0.000 1.188 33 I CB 1.399 39.307 38.000 -0.153 0.000 1.342 33 I HN 0.900 nan 8.210 nan 0.000 0.457 34 T N 1.624 116.156 114.554 -0.037 0.000 3.034 34 T HA 0.278 4.628 4.350 -0.000 0.000 0.248 34 T C 0.533 175.223 174.700 -0.016 0.000 1.040 34 T CA 0.124 62.209 62.100 -0.025 0.000 1.107 34 T CB 0.492 69.378 68.868 0.030 0.000 0.932 34 T HN 0.570 nan 8.240 nan 0.000 0.474 35 E N 0.116 120.322 120.200 0.009 0.000 2.331 35 E HA 0.665 5.015 4.350 -0.000 0.000 0.275 35 E C -2.164 174.489 176.600 0.088 0.000 0.895 35 E CA -0.880 55.542 56.400 0.037 0.000 0.753 35 E CB 2.744 32.460 29.700 0.027 0.000 1.216 35 E HN 0.106 nan 8.360 nan 0.000 0.434 36 L N 2.265 123.562 121.223 0.123 0.000 2.611 36 L HA 0.216 4.556 4.340 -0.000 0.000 0.263 36 L C -1.683 175.274 176.870 0.144 0.000 0.969 36 L CA 0.051 54.996 54.840 0.176 0.000 0.894 36 L CB 1.615 43.873 42.059 0.332 0.000 1.229 36 L HN 0.476 nan 8.230 nan 0.000 0.416 37 Q N 4.089 123.960 119.800 0.118 0.000 2.394 37 Q HA 0.674 5.014 4.340 -0.000 0.000 0.259 37 Q C 0.021 176.082 176.000 0.102 0.000 1.021 37 Q CA -0.720 55.142 55.803 0.098 0.000 0.805 37 Q CB 1.906 30.693 28.738 0.081 0.000 1.226 37 Q HN 0.812 nan 8.270 nan 0.000 0.476 38 A N 3.148 126.027 122.820 0.097 0.000 2.591 38 A HA -0.104 4.216 4.320 -0.000 0.000 0.244 38 A C 0.434 178.081 177.584 0.105 0.000 1.031 38 A CA 0.749 52.839 52.037 0.089 0.000 0.767 38 A CB -0.382 18.658 19.000 0.067 0.000 0.942 38 A HN 1.067 nan 8.150 nan 0.000 0.514 39 N N 0.297 119.089 118.700 0.153 0.000 2.863 39 N HA -0.248 4.492 4.740 -0.000 0.000 0.245 39 N C 0.689 176.299 175.510 0.167 0.000 1.001 39 N CA 2.056 55.231 53.050 0.210 0.000 0.901 39 N CB -0.949 37.626 38.487 0.146 0.000 1.124 39 N HN 0.857 nan 8.380 nan 0.000 0.582 40 Q N -0.966 118.918 119.800 0.140 0.000 2.474 40 Q HA 0.244 4.584 4.340 -0.000 0.000 0.191 40 Q C -0.427 175.645 176.000 0.119 0.000 0.700 40 Q CA 0.428 56.301 55.803 0.116 0.000 0.849 40 Q CB 0.620 29.411 28.738 0.088 0.000 1.232 40 Q HN 0.372 nan 8.270 nan 0.000 0.563 41 K N -0.164 120.303 120.400 0.111 0.000 2.536 41 K HA 0.673 4.993 4.320 -0.000 0.000 0.269 41 K C -1.505 175.158 176.600 0.105 0.000 0.965 41 K CA -0.664 55.690 56.287 0.110 0.000 0.860 41 K CB 2.299 34.863 32.500 0.106 0.000 1.423 41 K HN 0.140 nan 8.250 nan 0.000 0.438 42 I N 1.234 121.862 120.570 0.096 0.000 2.686 42 I HA 0.557 4.727 4.170 -0.000 0.000 0.295 42 I C -1.679 174.452 176.117 0.024 0.000 1.114 42 I CA -1.158 60.189 61.300 0.078 0.000 1.038 42 I CB 2.095 40.151 38.000 0.093 0.000 1.238 42 I HN 0.511 nan 8.210 nan 0.000 0.420 43 V N 6.895 126.796 119.914 -0.021 0.000 2.531 43 V HA 0.948 5.068 4.120 -0.000 0.000 0.301 43 V C -0.156 175.898 176.094 -0.066 0.000 1.034 43 V CA -0.204 62.012 62.300 -0.139 0.000 0.865 43 V CB 1.071 32.775 31.823 -0.198 0.000 0.995 43 V HN 0.912 nan 8.190 nan 0.000 0.424 44 A N 4.306 127.113 122.820 -0.022 0.000 2.568 44 A HA 1.062 5.382 4.320 -0.000 0.000 0.291 44 A C -1.672 176.026 177.584 0.191 0.000 1.159 44 A CA -0.575 51.492 52.037 0.050 0.000 0.679 44 A CB 2.150 21.122 19.000 -0.046 0.000 1.285 44 A HN 1.651 nan 8.150 nan 0.000 0.428 45 Y N -1.433 118.869 120.300 0.004 0.000 2.689 45 Y HA 0.810 5.360 4.550 -0.000 0.000 0.333 45 Y C -1.078 174.814 175.900 -0.013 0.000 1.208 45 Y CA -1.007 57.043 58.100 -0.083 0.000 1.055 45 Y CB 1.271 39.642 38.460 -0.148 0.000 1.304 45 Y HN 0.780 nan 8.280 nan 0.000 0.455 46 K N 2.310 122.689 120.400 -0.034 0.000 2.482 46 K HA 0.435 4.755 4.320 -0.000 0.000 0.251 46 K C -1.595 175.004 176.600 -0.002 0.000 0.936 46 K CA -0.747 55.505 56.287 -0.058 0.000 0.791 46 K CB 1.447 33.965 32.500 0.031 0.000 1.213 46 K HN 0.879 nan 8.250 nan 0.000 0.428 47 N N 3.124 121.846 118.700 0.037 0.000 2.530 47 N HA 0.268 5.008 4.740 -0.000 0.000 0.277 47 N C -0.484 174.998 175.510 -0.046 0.000 1.168 47 N CA -0.139 52.940 53.050 0.049 0.000 0.979 47 N CB 0.648 39.197 38.487 0.102 0.000 1.141 47 N HN 0.444 nan 8.380 nan 0.000 0.459 48 I N 0.926 121.463 120.570 -0.056 0.000 2.355 48 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 48 I C 0.750 176.914 176.117 0.078 0.000 0.999 48 I CA -0.338 60.939 61.300 -0.039 0.000 1.163 48 I CB 0.626 38.558 38.000 -0.113 0.000 1.316 48 I HN 0.305 nan 8.210 nan 0.000 0.454 49 T N 4.052 118.712 114.554 0.177 0.000 2.916 49 T HA 0.403 4.753 4.350 -0.000 0.000 0.292 49 T C 0.544 175.363 174.700 0.197 0.000 1.064 49 T CA -0.379 61.814 62.100 0.156 0.000 1.011 49 T CB 1.226 70.179 68.868 0.142 0.000 1.152 49 T HN 0.349 nan 8.240 nan 0.000 0.510 50 F N 2.683 122.615 119.950 -0.032 0.000 2.325 50 F HA 0.240 4.767 4.527 -0.000 0.000 0.299 50 F C 1.810 177.700 175.800 0.150 0.000 1.090 50 F CA 1.086 59.028 58.000 -0.096 0.000 1.392 50 F CB -0.078 38.846 39.000 -0.126 0.000 1.053 50 F HN 0.678 nan 8.300 nan 0.000 0.521 51 N N 1.241 120.041 118.700 0.167 0.000 2.626 51 N HA -0.066 4.674 4.740 -0.000 0.000 0.226 51 N C -0.778 174.794 175.510 0.103 0.000 1.376 51 N CA 0.068 53.188 53.050 0.115 0.000 0.894 51 N CB -0.257 38.313 38.487 0.139 0.000 1.218 51 N HN 0.474 nan 8.380 nan 0.000 0.492 52 E N -0.422 119.852 120.200 0.123 0.000 2.212 52 E HA 0.031 4.381 4.350 -0.000 0.000 0.268 52 E C -0.156 176.446 176.600 0.004 0.000 0.902 52 E CA -0.698 55.771 56.400 0.115 0.000 0.779 52 E CB 1.716 31.504 29.700 0.146 0.000 1.172 52 E HN 0.075 nan 8.360 nan 0.000 0.409 53 D N 1.559 121.951 120.400 -0.013 0.000 2.123 53 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 53 D C 1.829 178.038 176.300 -0.151 0.000 0.992 53 D CA 1.563 55.529 54.000 -0.056 0.000 0.833 53 D CB 0.142 40.931 40.800 -0.018 0.000 0.954 53 D HN 0.348 nan 8.370 nan 0.000 0.455 54 V N -1.325 118.420 119.914 -0.282 0.000 2.453 54 V HA -0.251 3.869 4.120 -0.000 0.000 0.252 54 V C 2.218 178.093 176.094 -0.366 0.000 1.068 54 V CA 1.508 63.566 62.300 -0.403 0.000 1.070 54 V CB -1.484 29.958 31.823 -0.635 0.000 0.664 54 V HN 0.128 nan 8.190 nan 0.000 0.461 55 F N 0.927 120.778 119.950 -0.166 0.000 2.546 55 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 55 F C 2.442 178.157 175.800 -0.141 0.000 1.120 55 F CA 0.990 58.889 58.000 -0.167 0.000 1.456 55 F CB -0.508 38.306 39.000 -0.310 0.000 1.088 55 F HN 0.189 nan 8.300 nan 0.000 0.572 56 N N 0.202 118.903 118.700 0.001 0.000 2.289 56 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 56 N C 1.871 177.406 175.510 0.041 0.000 1.016 56 N CA 1.427 54.489 53.050 0.021 0.000 0.872 56 N CB -0.252 38.233 38.487 -0.004 0.000 0.973 56 N HN 0.344 nan 8.380 nan 0.000 0.433 57 G N -2.109 106.692 108.800 0.001 0.000 3.829 57 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.279 57 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.279 57 G C -0.166 174.677 174.900 -0.094 0.000 1.008 57 G CA -0.116 44.980 45.100 -0.007 0.000 0.840 57 G HN 0.271 nan 8.290 nan 0.000 0.474 58 H N -0.013 118.892 119.070 -0.275 0.000 2.429 58 H HA 0.474 5.030 4.556 -0.000 0.000 0.231 58 H C -1.528 173.585 175.328 -0.358 0.000 1.416 58 H CA -0.479 55.110 56.048 -0.765 0.000 1.443 58 H CB -0.130 29.190 29.762 -0.735 0.000 1.591 58 H HN 0.043 nan 8.280 nan 0.000 0.507 59 F N 1.818 121.841 119.950 0.122 0.000 2.603 59 F HA 0.411 4.938 4.527 -0.000 0.000 0.317 59 F C -2.035 173.818 175.800 0.090 0.000 1.066 59 F CA -2.560 55.453 58.000 0.022 0.000 0.941 59 F CB 1.361 40.311 39.000 -0.084 0.000 1.291 59 F HN 0.182 nan 8.300 nan 0.000 0.472 60 P HA -0.029 nan 4.420 nan 0.000 0.261 60 P C -0.111 177.294 177.300 0.176 0.000 1.183 60 P CA 0.727 63.943 63.100 0.193 0.000 0.761 60 P CB 0.514 32.298 31.700 0.139 0.000 0.785 61 N N 0.222 119.025 118.700 0.171 0.000 2.951 61 N HA -0.151 4.589 4.740 -0.000 0.000 0.213 61 N C 0.069 175.652 175.510 0.121 0.000 0.877 61 N CA 1.372 54.493 53.050 0.118 0.000 1.042 61 N CB -0.860 37.671 38.487 0.073 0.000 1.005 61 N HN 0.513 nan 8.380 nan 0.000 0.604 62 K N 0.909 121.419 120.400 0.183 0.000 2.753 62 K HA 0.294 4.614 4.320 -0.000 0.000 0.185 62 K C -2.704 174.073 176.600 0.295 0.000 1.071 62 K CA -1.367 55.035 56.287 0.192 0.000 0.999 62 K CB 1.485 34.075 32.500 0.150 0.000 1.244 62 K HN 0.064 nan 8.250 nan 0.000 0.594 63 P HA 0.172 nan 4.420 nan 0.000 0.269 63 P C -0.390 177.101 177.300 0.318 0.000 1.252 63 P CA 0.042 63.293 63.100 0.252 0.000 0.780 63 P CB 0.417 32.094 31.700 -0.038 0.000 0.829 64 I N 4.542 125.464 120.570 0.586 0.000 2.500 64 I HA 0.227 4.397 4.170 -0.000 0.000 0.286 64 I C 0.141 176.618 176.117 0.599 0.000 1.063 64 I CA -1.147 60.484 61.300 0.551 0.000 1.062 64 I CB 1.652 39.930 38.000 0.463 0.000 1.223 64 I HN 0.140 nan 8.210 nan 0.000 0.435 65 F N 8.857 129.039 119.950 0.388 0.000 2.571 65 F HA 0.221 4.748 4.527 -0.000 0.000 0.384 65 F C -1.865 173.838 175.800 -0.163 0.000 1.058 65 F CA -1.611 56.412 58.000 0.039 0.000 1.200 65 F CB 0.296 39.360 39.000 0.106 0.000 1.077 65 F HN 0.242 nan 8.300 nan 0.000 0.558 66 P HA -0.005 nan 4.420 nan 0.000 0.261 66 P C 0.680 177.658 177.300 -0.537 0.000 1.173 66 P CA 0.679 63.235 63.100 -0.906 0.000 0.760 66 P CB 0.691 31.707 31.700 -1.139 0.000 0.783 67 G N 2.793 111.312 108.800 -0.469 0.000 2.440 67 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 67 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 67 G C 1.362 176.160 174.900 -0.170 0.000 1.154 67 G CA 1.097 45.812 45.100 -0.641 0.000 0.767 67 G HN 0.499 nan 8.290 nan 0.000 0.552 68 V N -0.849 118.955 119.914 -0.184 0.000 2.594 68 V HA -0.003 4.117 4.120 -0.000 0.000 0.253 68 V C 2.585 178.613 176.094 -0.109 0.000 1.069 68 V CA 1.443 63.705 62.300 -0.063 0.000 1.082 68 V CB -0.488 31.267 31.823 -0.113 0.000 0.680 68 V HN 0.334 nan 8.190 nan 0.000 0.469 69 L N -0.718 120.353 121.223 -0.254 0.000 2.313 69 L HA 0.099 4.439 4.340 -0.000 0.000 0.214 69 L C 2.512 179.424 176.870 0.070 0.000 1.119 69 L CA 1.069 55.755 54.840 -0.256 0.000 0.809 69 L CB -0.307 41.327 42.059 -0.710 0.000 0.933 69 L HN 0.286 nan 8.230 nan 0.000 0.449 70 I N -0.919 119.777 120.570 0.209 0.000 2.286 70 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 70 I C 2.389 178.686 176.117 0.300 0.000 1.104 70 I CA 0.833 62.395 61.300 0.436 0.000 1.397 70 I CB -0.162 38.116 38.000 0.463 0.000 1.072 70 I HN -0.005 nan 8.210 nan 0.000 0.417 71 V N 0.831 120.855 119.914 0.183 0.000 2.407 71 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 71 V C 2.508 178.537 176.094 -0.109 0.000 1.055 71 V CA 2.063 64.391 62.300 0.048 0.000 1.049 71 V CB -0.619 31.230 31.823 0.044 0.000 0.662 71 V HN 0.427 nan 8.190 nan 0.000 0.455 72 E N 1.280 121.410 120.200 -0.118 0.000 2.077 72 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 72 E C 2.197 178.617 176.600 -0.299 0.000 0.989 72 E CA 1.677 57.942 56.400 -0.224 0.000 0.800 72 E CB -0.789 28.810 29.700 -0.169 0.000 0.746 72 E HN 0.453 nan 8.360 nan 0.000 0.452 73 G N -0.097 108.562 108.800 -0.234 0.000 2.443 73 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 73 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 73 G C 1.575 175.802 174.900 -1.122 0.000 1.131 73 G CA 0.836 45.588 45.100 -0.580 0.000 0.775 73 G HN 0.244 nan 8.290 nan 0.000 0.547 74 M N 0.571 119.799 119.600 -0.620 0.000 2.156 74 M HA 0.109 4.589 4.480 -0.000 0.000 0.264 74 M C 3.041 179.150 176.300 -0.319 0.000 1.067 74 M CA 1.196 56.260 55.300 -0.394 0.000 1.131 74 M CB -0.089 32.485 32.600 -0.044 0.000 1.368 74 M HN 0.286 nan 8.290 nan 0.000 0.416 75 A N 0.005 122.587 122.820 -0.396 0.000 1.933 75 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 75 A C 1.964 179.368 177.584 -0.299 0.000 1.175 75 A CA 1.489 53.181 52.037 -0.575 0.000 0.628 75 A CB -0.657 17.572 19.000 -1.284 0.000 0.814 75 A HN 0.539 nan 8.150 nan 0.000 0.444 76 Q N -0.312 119.269 119.800 -0.364 0.000 2.119 76 Q HA -0.106 4.234 4.340 -0.000 0.000 0.201 76 Q C 2.406 178.308 176.000 -0.164 0.000 0.972 76 Q CA 1.652 57.282 55.803 -0.288 0.000 0.847 76 Q CB -0.129 28.333 28.738 -0.459 0.000 0.903 76 Q HN 0.681 nan 8.270 nan 0.000 0.433 77 S N 0.172 115.727 115.700 -0.242 0.000 2.368 77 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 77 S C 1.929 176.544 174.600 0.025 0.000 1.029 77 S CA 1.028 59.151 58.200 -0.129 0.000 0.988 77 S CB -0.564 62.527 63.200 -0.182 0.000 0.838 77 S HN 0.624 nan 8.310 nan 0.000 0.462 78 G N 1.587 110.413 108.800 0.043 0.000 2.446 78 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 78 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 78 G C 1.489 176.429 174.900 0.067 0.000 1.168 78 G CA 1.017 46.183 45.100 0.110 0.000 0.771 78 G HN 0.562 nan 8.290 nan 0.000 0.551 79 G N 0.227 109.120 108.800 0.155 0.000 2.469 79 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 79 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 79 G C 1.650 176.561 174.900 0.018 0.000 1.150 79 G CA 0.963 46.102 45.100 0.066 0.000 0.763 79 G HN 0.374 nan 8.290 nan 0.000 0.561 80 F N 0.578 120.485 119.950 -0.073 0.000 2.102 80 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 80 F C 2.342 178.090 175.800 -0.087 0.000 1.105 80 F CA 1.287 59.240 58.000 -0.079 0.000 1.239 80 F CB -0.198 38.723 39.000 -0.131 0.000 0.991 80 F HN 0.130 nan 8.300 nan 0.000 0.474 81 L N 0.888 122.168 121.223 0.096 0.000 1.970 81 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 81 L C 2.508 179.214 176.870 -0.272 0.000 1.071 81 L CA 2.285 57.117 54.840 -0.013 0.000 0.751 81 L CB -1.599 40.477 42.059 0.029 0.000 0.889 81 L HN 0.161 nan 8.230 nan 0.000 0.432 82 A N -0.798 121.710 122.820 -0.521 0.000 1.859 82 A HA -0.327 3.993 4.320 -0.000 0.000 0.217 82 A C 2.346 179.463 177.584 -0.778 0.000 1.198 82 A CA 2.274 53.564 52.037 -1.244 0.000 0.629 82 A CB -1.480 16.575 19.000 -1.574 0.000 0.830 82 A HN 0.589 nan 8.150 nan 0.000 0.446 83 F N 1.836 121.478 119.950 -0.514 0.000 2.095 83 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 83 F C 2.797 178.472 175.800 -0.208 0.000 1.104 83 F CA 2.771 60.624 58.000 -0.245 0.000 1.232 83 F CB -0.628 38.251 39.000 -0.201 0.000 0.987 83 F HN 0.365 nan 8.300 nan 0.000 0.475 84 T N -2.899 111.500 114.554 -0.259 0.000 2.833 84 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 84 T C 2.126 176.696 174.700 -0.216 0.000 1.054 84 T CA 1.395 63.344 62.100 -0.251 0.000 1.135 84 T CB -0.833 67.844 68.868 -0.317 0.000 0.869 84 T HN 0.254 nan 8.240 nan 0.000 0.466 85 S N 1.496 117.057 115.700 -0.232 0.000 2.382 85 S HA 0.123 4.593 4.470 -0.000 0.000 0.228 85 S C 1.896 176.369 174.600 -0.211 0.000 1.027 85 S CA 1.016 59.140 58.200 -0.126 0.000 0.991 85 S CB -0.426 62.776 63.200 0.002 0.000 0.823 85 S HN 0.467 nan 8.310 nan 0.000 0.469 86 L N -1.198 119.755 121.223 -0.450 0.000 2.127 86 L HA 0.082 4.422 4.340 -0.000 0.000 0.203 86 L C 1.741 178.011 176.870 -1.000 0.000 1.080 86 L CA 0.759 55.098 54.840 -0.836 0.000 0.768 86 L CB -0.156 41.046 42.059 -1.427 0.000 0.924 86 L HN 0.427 nan 8.230 nan 0.000 0.444 87 W N -0.363 120.654 121.300 -0.470 0.000 2.534 87 W HA 0.428 5.088 4.660 -0.000 0.000 0.339 87 W C 0.962 177.336 176.519 -0.241 0.000 0.961 87 W CA 0.491 57.608 57.345 -0.380 0.000 1.545 87 W CB -0.131 29.008 29.460 -0.534 0.000 1.104 87 W HN 0.196 nan 8.180 nan 0.000 0.538 88 G N 2.081 110.851 108.800 -0.050 0.000 2.642 88 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.231 88 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.231 88 G C -0.902 174.128 174.900 0.216 0.000 1.338 88 G CA -0.376 44.780 45.100 0.094 0.000 0.883 88 G HN 0.070 nan 8.290 nan 0.000 0.570 89 F N 2.823 122.877 119.950 0.173 0.000 2.600 89 F HA 0.517 5.044 4.527 -0.000 0.000 0.345 89 F C 0.216 176.148 175.800 0.220 0.000 1.271 89 F CA -0.540 57.594 58.000 0.224 0.000 1.138 89 F CB 0.258 39.466 39.000 0.346 0.000 1.449 89 F HN 0.350 nan 8.300 nan 0.000 0.645 90 D N 7.747 128.121 120.400 -0.044 0.000 2.408 90 D HA 0.278 4.918 4.640 -0.000 0.000 0.261 90 D C -2.180 174.023 176.300 -0.161 0.000 1.190 90 D CA -1.939 52.008 54.000 -0.090 0.000 0.910 90 D CB 1.904 42.750 40.800 0.076 0.000 1.097 90 D HN 0.185 nan 8.370 nan 0.000 0.522 91 P HA -0.084 nan 4.420 nan 0.000 0.218 91 P C 1.156 178.346 177.300 -0.184 0.000 1.149 91 P CA 0.741 63.664 63.100 -0.296 0.000 0.817 91 P CB 0.621 32.150 31.700 -0.286 0.000 0.785 92 E N -0.405 119.712 120.200 -0.138 0.000 2.072 92 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 92 E C 1.838 178.363 176.600 -0.124 0.000 0.985 92 E CA 0.915 57.250 56.400 -0.108 0.000 0.801 92 E CB -0.376 29.276 29.700 -0.080 0.000 0.750 92 E HN 0.164 nan 8.360 nan 0.000 0.452 93 I N 0.581 121.078 120.570 -0.122 0.000 2.500 93 I HA -0.145 4.025 4.170 -0.000 0.000 0.252 93 I C 2.446 178.470 176.117 -0.154 0.000 1.142 93 I CA 0.585 61.765 61.300 -0.199 0.000 1.451 93 I CB -0.187 37.603 38.000 -0.349 0.000 1.093 93 I HN 0.142 nan 8.210 nan 0.000 0.430 94 A N 1.289 124.037 122.820 -0.120 0.000 1.940 94 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 94 A C 2.209 179.602 177.584 -0.319 0.000 1.176 94 A CA 1.711 53.468 52.037 -0.466 0.000 0.631 94 A CB -0.472 18.129 19.000 -0.666 0.000 0.814 94 A HN 0.357 nan 8.150 nan 0.000 0.446 95 K N -0.484 119.787 120.400 -0.215 0.000 2.442 95 K HA -0.065 4.255 4.320 -0.000 0.000 0.198 95 K C 1.492 178.011 176.600 -0.136 0.000 1.042 95 K CA 1.421 57.613 56.287 -0.158 0.000 0.958 95 K CB -0.197 32.230 32.500 -0.121 0.000 0.766 95 K HN 0.723 nan 8.250 nan 0.000 0.474 96 T N -1.816 112.647 114.554 -0.151 0.000 3.069 96 T HA 0.166 4.516 4.350 -0.000 0.000 0.252 96 T C 0.324 174.952 174.700 -0.119 0.000 1.053 96 T CA -0.455 61.567 62.100 -0.130 0.000 0.964 96 T CB 0.282 69.062 68.868 -0.146 0.000 1.005 96 T HN -0.210 nan 8.240 nan 0.000 0.532 97 K N 1.061 121.389 120.400 -0.120 0.000 2.208 97 K HA 0.678 4.998 4.320 -0.000 0.000 0.247 97 K C -0.800 175.782 176.600 -0.029 0.000 0.953 97 K CA -0.897 55.357 56.287 -0.055 0.000 0.837 97 K CB 2.317 34.824 32.500 0.012 0.000 1.131 97 K HN 0.242 nan 8.250 nan 0.000 0.431 98 I N 1.113 121.697 120.570 0.024 0.000 2.498 98 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 98 I C -0.697 175.462 176.117 0.071 0.000 1.032 98 I CA -1.156 60.168 61.300 0.040 0.000 1.073 98 I CB 2.332 40.367 38.000 0.058 0.000 1.251 98 I HN 0.044 nan 8.210 nan 0.000 0.426 99 V N 6.620 126.572 119.914 0.064 0.000 2.257 99 V HA 0.174 4.294 4.120 -0.000 0.000 0.269 99 V C -0.726 175.387 176.094 0.031 0.000 1.040 99 V CA -0.591 61.713 62.300 0.006 0.000 0.813 99 V CB 0.582 32.383 31.823 -0.036 0.000 1.065 99 V HN 0.464 nan 8.190 nan 0.000 0.457 100 Y N 4.933 125.190 120.300 -0.073 0.000 2.393 100 Y HA 0.489 5.039 4.550 -0.000 0.000 0.338 100 Y C -0.287 175.555 175.900 -0.097 0.000 1.029 100 Y CA -0.786 57.306 58.100 -0.013 0.000 1.239 100 Y CB 0.596 39.058 38.460 0.004 0.000 1.170 100 Y HN 0.506 nan 8.280 nan 0.000 0.515 101 F N 7.445 127.258 119.950 -0.228 0.000 2.424 101 F HA 0.176 4.703 4.527 -0.000 0.000 0.356 101 F C 1.010 176.741 175.800 -0.115 0.000 1.110 101 F CA 0.056 57.989 58.000 -0.112 0.000 1.161 101 F CB 1.072 40.002 39.000 -0.118 0.000 1.115 101 F HN 0.638 nan 8.300 nan 0.000 0.507 102 M N 1.002 120.714 119.600 0.187 0.000 2.299 102 M HA 0.058 4.538 4.480 -0.000 0.000 0.264 102 M C 0.558 176.958 176.300 0.167 0.000 1.095 102 M CA 0.810 56.245 55.300 0.225 0.000 1.165 102 M CB 0.049 32.776 32.600 0.211 0.000 1.349 102 M HN 0.616 nan 8.290 nan 0.000 0.446 103 T N -1.390 113.266 114.554 0.170 0.000 2.864 103 T HA 0.745 5.095 4.350 -0.000 0.000 0.299 103 T C -0.781 174.001 174.700 0.137 0.000 1.166 103 T CA -0.863 61.315 62.100 0.131 0.000 1.007 103 T CB 2.344 71.275 68.868 0.105 0.000 1.219 103 T HN 0.090 nan 8.240 nan 0.000 0.506 104 I N 1.149 121.771 120.570 0.087 0.000 2.571 104 I HA 0.468 4.638 4.170 -0.000 0.000 0.289 104 I C -1.231 174.913 176.117 0.044 0.000 1.115 104 I CA -0.717 60.620 61.300 0.061 0.000 1.045 104 I CB 2.118 40.135 38.000 0.028 0.000 1.238 104 I HN 0.709 nan 8.210 nan 0.000 0.424 105 D N 5.320 125.741 120.400 0.036 0.000 2.552 105 D HA 0.298 4.938 4.640 -0.000 0.000 0.239 105 D C -0.807 175.494 176.300 0.002 0.000 1.139 105 D CA -0.722 53.292 54.000 0.023 0.000 0.914 105 D CB 2.351 43.170 40.800 0.032 0.000 1.461 105 D HN 0.371 nan 8.370 nan 0.000 0.462 106 K N 0.216 120.613 120.400 -0.005 0.000 4.075 106 K HA -0.142 4.178 4.320 -0.000 0.000 0.278 106 K C -0.792 175.770 176.600 -0.064 0.000 0.862 106 K CA 0.102 56.375 56.287 -0.024 0.000 0.762 106 K CB -1.058 31.436 32.500 -0.011 0.000 1.660 106 K HN 0.144 nan 8.250 nan 0.000 0.437 107 V N 1.938 121.793 119.914 -0.099 0.000 2.394 107 V HA 0.289 4.409 4.120 -0.000 0.000 0.282 107 V C 0.299 176.212 176.094 -0.302 0.000 1.031 107 V CA -0.380 61.784 62.300 -0.226 0.000 0.881 107 V CB 1.602 33.283 31.823 -0.236 0.000 0.982 107 V HN 0.282 nan 8.190 nan 0.000 0.451 108 K N 4.547 124.710 120.400 -0.395 0.000 2.427 108 K HA 0.607 4.927 4.320 -0.000 0.000 0.252 108 K C -1.583 174.753 176.600 -0.439 0.000 0.931 108 K CA -0.441 55.666 56.287 -0.300 0.000 0.793 108 K CB 2.474 34.903 32.500 -0.118 0.000 1.211 108 K HN 0.462 nan 8.250 nan 0.000 0.426 109 F N 2.247 122.225 119.950 0.047 0.000 2.402 109 F HA 0.389 4.916 4.527 -0.000 0.000 0.355 109 F C 1.366 177.197 175.800 0.051 0.000 1.123 109 F CA -0.598 57.436 58.000 0.057 0.000 1.021 109 F CB 1.427 40.467 39.000 0.067 0.000 1.160 109 F HN 0.405 nan 8.300 nan 0.000 0.451 110 R N 2.403 123.016 120.500 0.189 0.000 2.123 110 R HA 0.389 4.729 4.340 -0.000 0.000 0.209 110 R C -0.169 176.205 176.300 0.123 0.000 1.078 110 R CA 0.584 56.758 56.100 0.123 0.000 1.028 110 R CB 0.544 30.887 30.300 0.071 0.000 0.939 110 R HN 0.454 nan 8.270 nan 0.000 0.463 111 I N 2.456 123.110 120.570 0.140 0.000 2.582 111 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 111 I C -2.397 173.803 176.117 0.139 0.000 1.066 111 I CA -2.691 58.678 61.300 0.115 0.000 1.053 111 I CB 2.541 40.590 38.000 0.082 0.000 1.241 111 I HN -0.115 nan 8.210 nan 0.000 0.421 112 P HA 0.143 nan 4.420 nan 0.000 0.271 112 P C -0.749 176.637 177.300 0.142 0.000 1.216 112 P CA -0.150 63.034 63.100 0.139 0.000 0.776 112 P CB 1.290 33.068 31.700 0.130 0.000 0.881 113 V N 3.253 123.277 119.914 0.184 0.000 2.427 113 V HA 0.475 4.595 4.120 -0.000 0.000 0.286 113 V C 0.886 177.114 176.094 0.224 0.000 1.034 113 V CA -0.044 62.359 62.300 0.172 0.000 0.893 113 V CB 1.216 33.150 31.823 0.185 0.000 0.982 113 V HN 0.879 nan 8.190 nan 0.000 0.452 114 T N 3.100 117.739 114.554 0.142 0.000 2.887 114 T HA 0.622 4.972 4.350 -0.000 0.000 0.292 114 T C -3.133 171.586 174.700 0.032 0.000 1.087 114 T CA -2.628 59.542 62.100 0.118 0.000 1.009 114 T CB 2.102 71.009 68.868 0.066 0.000 1.203 114 T HN 0.321 nan 8.240 nan 0.000 0.518 115 P HA 0.278 nan 4.420 nan 0.000 0.260 115 P C 1.069 178.354 177.300 -0.026 0.000 1.172 115 P CA 1.734 64.780 63.100 -0.091 0.000 0.760 115 P CB 0.069 31.668 31.700 -0.167 0.000 0.773 116 G N 1.898 110.697 108.800 -0.003 0.000 2.218 116 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 116 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 116 G C -0.084 174.809 174.900 -0.012 0.000 0.994 116 G CA -0.411 44.686 45.100 -0.005 0.000 0.637 116 G HN 0.482 nan 8.290 nan 0.000 0.505 117 D N 0.069 120.459 120.400 -0.017 0.000 2.264 117 D HA 0.529 5.169 4.640 -0.000 0.000 0.249 117 D C 0.540 176.807 176.300 -0.055 0.000 1.070 117 D CA -0.247 53.733 54.000 -0.034 0.000 0.912 117 D CB 1.111 41.893 40.800 -0.030 0.000 1.193 117 D HN 0.329 nan 8.370 nan 0.000 0.427 118 R N 2.213 122.671 120.500 -0.070 0.000 2.247 118 R HA 0.265 4.605 4.340 -0.000 0.000 0.329 118 R C -0.964 175.269 176.300 -0.112 0.000 1.014 118 R CA -0.789 55.263 56.100 -0.080 0.000 0.907 118 R CB 0.123 30.332 30.300 -0.152 0.000 1.146 118 R HN 0.178 nan 8.270 nan 0.000 0.499 119 L N 3.989 125.120 121.223 -0.155 0.000 2.363 119 L HA 0.212 4.552 4.340 -0.000 0.000 0.286 119 L C -0.333 176.302 176.870 -0.391 0.000 1.106 119 L CA 0.541 55.210 54.840 -0.286 0.000 0.859 119 L CB 0.753 42.563 42.059 -0.414 0.000 1.223 119 L HN 0.593 nan 8.230 nan 0.000 0.446 120 E N 4.297 124.350 120.200 -0.245 0.000 2.146 120 E HA 0.195 4.545 4.350 -0.000 0.000 0.282 120 E C -1.369 175.150 176.600 -0.134 0.000 0.989 120 E CA -0.565 55.743 56.400 -0.154 0.000 0.799 120 E CB 0.542 30.244 29.700 0.005 0.000 1.088 120 E HN 0.551 nan 8.360 nan 0.000 0.397 121 Y N 2.834 123.151 120.300 0.028 0.000 2.313 121 Y HA 0.229 4.779 4.550 -0.000 0.000 0.332 121 Y C 0.228 176.085 175.900 -0.072 0.000 1.071 121 Y CA -0.579 57.540 58.100 0.032 0.000 1.169 121 Y CB 1.007 39.465 38.460 -0.004 0.000 1.192 121 Y HN 0.418 nan 8.280 nan 0.000 0.487 122 H N 5.335 124.512 119.070 0.179 0.000 2.792 122 H HA 0.408 4.964 4.556 0.000 0.000 0.298 122 H C -1.237 174.156 175.328 0.108 0.000 1.042 122 H CA -0.523 55.596 56.048 0.117 0.000 1.300 122 H CB 1.248 31.056 29.762 0.076 0.000 1.431 122 H HN 0.545 nan 8.280 nan 0.000 0.496 123 L N 2.924 124.251 121.223 0.173 0.000 2.341 123 L HA 0.359 4.699 4.340 -0.000 0.000 0.267 123 L C 0.053 177.002 176.870 0.131 0.000 1.009 123 L CA -0.603 54.322 54.840 0.142 0.000 0.819 123 L CB 2.355 44.483 42.059 0.114 0.000 1.323 123 L HN 0.648 nan 8.230 nan 0.000 0.425 124 E N 0.715 120.991 120.200 0.127 0.000 2.393 124 E HA 0.572 4.922 4.350 -0.000 0.000 0.273 124 E C -1.587 175.095 176.600 0.137 0.000 0.918 124 E CA -0.983 55.492 56.400 0.124 0.000 0.773 124 E CB 2.148 31.912 29.700 0.106 0.000 1.275 124 E HN 0.172 nan 8.360 nan 0.000 0.451 125 V N 3.403 123.408 119.914 0.151 0.000 2.427 125 V HA 0.041 4.161 4.120 -0.000 0.000 0.268 125 V C 1.087 177.252 176.094 0.118 0.000 1.046 125 V CA -0.020 62.387 62.300 0.178 0.000 0.970 125 V CB 0.398 32.351 31.823 0.217 0.000 1.001 125 V HN 0.713 nan 8.190 nan 0.000 0.476 126 L N 3.582 124.871 121.223 0.110 0.000 2.307 126 L HA 0.287 4.627 4.340 -0.000 0.000 0.211 126 L C 0.979 177.878 176.870 0.049 0.000 1.099 126 L CA 0.779 55.663 54.840 0.073 0.000 0.816 126 L CB 0.087 42.190 42.059 0.073 0.000 0.952 126 L HN 0.601 nan 8.230 nan 0.000 0.455 127 K N -0.532 119.898 120.400 0.050 0.000 2.600 127 K HA 0.191 4.511 4.320 -0.000 0.000 0.262 127 K C -1.694 174.886 176.600 -0.032 0.000 0.935 127 K CA -0.569 55.720 56.287 0.002 0.000 0.866 127 K CB 1.518 34.020 32.500 0.004 0.000 1.354 127 K HN -0.030 nan 8.250 nan 0.000 0.419 128 H N 3.846 122.741 119.070 -0.292 0.000 2.924 128 H HA 0.364 4.920 4.556 0.000 0.000 0.333 128 H C -1.393 173.668 175.328 -0.445 0.000 0.979 128 H CA -0.856 54.839 56.048 -0.588 0.000 1.326 128 H CB 1.062 30.222 29.762 -1.004 0.000 1.600 128 H HN 0.272 nan 8.280 nan 0.000 0.520 129 K N 4.364 124.622 120.400 -0.236 0.000 2.656 129 K HA 0.278 4.598 4.320 -0.000 0.000 0.241 129 K C 0.569 177.063 176.600 -0.178 0.000 0.967 129 K CA 0.243 56.368 56.287 -0.269 0.000 0.946 129 K CB 1.468 33.880 32.500 -0.147 0.000 1.164 129 K HN 1.069 nan 8.250 nan 0.000 0.459 130 G N 3.111 111.754 108.800 -0.262 0.000 2.543 130 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.286 130 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.286 130 G C 0.682 175.631 174.900 0.082 0.000 1.153 130 G CA 0.146 45.194 45.100 -0.085 0.000 0.968 130 G HN 0.426 nan 8.290 nan 0.000 0.544 131 M N 0.189 119.855 119.600 0.110 0.000 2.502 131 M HA 0.373 4.853 4.480 -0.000 0.000 0.243 131 M C 0.794 177.246 176.300 0.255 0.000 1.130 131 M CA 0.518 55.943 55.300 0.209 0.000 1.055 131 M CB -0.411 32.279 32.600 0.150 0.000 1.457 131 M HN 0.315 nan 8.290 nan 0.000 0.488 132 I N -0.170 120.489 120.570 0.148 0.000 2.331 132 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 132 I C -0.963 175.216 176.117 0.104 0.000 0.998 132 I CA -0.092 61.296 61.300 0.147 0.000 1.267 132 I CB 0.617 38.660 38.000 0.072 0.000 1.386 132 I HN 0.066 nan 8.210 nan 0.000 0.476 133 W N 5.119 126.395 121.300 -0.040 0.000 2.656 133 W HA 0.629 5.289 4.660 0.000 0.000 0.327 133 W C -0.681 175.821 176.519 -0.029 0.000 1.041 133 W CA -0.539 56.767 57.345 -0.066 0.000 1.229 133 W CB 1.160 30.516 29.460 -0.172 0.000 1.397 133 W HN 0.325 nan 8.180 nan 0.000 0.479 134 Q N 3.008 122.937 119.800 0.215 0.000 2.339 134 Q HA 0.534 4.874 4.340 -0.000 0.000 0.268 134 Q C -0.374 175.734 176.000 0.180 0.000 1.027 134 Q CA -0.903 55.000 55.803 0.166 0.000 0.759 134 Q CB 2.115 30.918 28.738 0.107 0.000 1.244 134 Q HN 0.426 nan 8.270 nan 0.000 0.464 135 V N -1.034 118.996 119.914 0.192 0.000 2.994 135 V HA 1.048 5.168 4.120 -0.000 0.000 0.318 135 V C 0.027 176.205 176.094 0.140 0.000 1.085 135 V CA -0.608 61.797 62.300 0.175 0.000 0.998 135 V CB 1.815 33.752 31.823 0.190 0.000 1.063 135 V HN 0.749 nan 8.190 nan 0.000 0.447 136 G N -0.721 108.150 108.800 0.118 0.000 2.673 136 G HA2 0.885 4.845 3.960 -0.000 0.000 0.292 136 G HA3 0.885 4.845 3.960 -0.000 0.000 0.292 136 G C -0.469 174.487 174.900 0.093 0.000 1.450 136 G CA 0.132 45.287 45.100 0.092 0.000 0.837 136 G HN 1.794 nan 8.290 nan 0.000 0.505 137 G N -1.127 107.721 108.800 0.080 0.000 2.452 137 G HA2 0.769 4.729 3.960 -0.000 0.000 0.224 137 G HA3 0.769 4.729 3.960 -0.000 0.000 0.224 137 G C -0.357 174.592 174.900 0.081 0.000 1.208 137 G CA 1.195 46.351 45.100 0.093 0.000 0.946 137 G HN 1.946 nan 8.290 nan 0.000 0.481 138 T N -2.412 112.214 114.554 0.119 0.000 2.812 138 T HA 0.881 5.231 4.350 -0.000 0.000 0.294 138 T C -0.514 174.291 174.700 0.174 0.000 1.159 138 T CA 0.219 62.377 62.100 0.096 0.000 1.008 138 T CB 1.673 70.556 68.868 0.025 0.000 1.289 138 T HN 2.171 nan 8.240 nan 0.000 0.514 139 A N 0.803 123.702 122.820 0.133 0.000 2.342 139 A HA 0.775 5.095 4.320 -0.000 0.000 0.323 139 A C -0.666 176.963 177.584 0.074 0.000 1.125 139 A CA -0.783 51.332 52.037 0.129 0.000 0.785 139 A CB 1.213 20.295 19.000 0.137 0.000 1.221 139 A HN 0.799 nan 8.150 nan 0.000 0.463 140 Q N 0.629 120.466 119.800 0.062 0.000 2.347 140 Q HA 0.603 4.943 4.340 -0.000 0.000 0.271 140 Q C -1.493 174.504 176.000 -0.006 0.000 1.064 140 Q CA -0.786 55.032 55.803 0.027 0.000 0.800 140 Q CB 2.969 31.715 28.738 0.013 0.000 1.304 140 Q HN 0.487 nan 8.270 nan 0.000 0.438 141 V N 2.081 121.988 119.914 -0.012 0.000 2.444 141 V HA 0.163 4.283 4.120 -0.000 0.000 0.294 141 V C -0.319 175.761 176.094 -0.023 0.000 1.022 141 V CA -0.490 61.794 62.300 -0.027 0.000 0.850 141 V CB 1.499 33.313 31.823 -0.015 0.000 0.992 141 V HN 0.937 nan 8.190 nan 0.000 0.426 142 D N 4.400 124.778 120.400 -0.035 0.000 2.697 142 D HA -0.172 4.468 4.640 -0.000 0.000 0.235 142 D C 1.330 177.615 176.300 -0.024 0.000 1.167 142 D CA 2.035 56.016 54.000 -0.032 0.000 0.656 142 D CB -0.967 39.816 40.800 -0.028 0.000 1.025 142 D HN 1.425 nan 8.370 nan 0.000 0.419 143 G N -0.259 108.527 108.800 -0.023 0.000 2.284 143 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.261 143 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.261 143 G C 0.430 175.308 174.900 -0.038 0.000 0.997 143 G CA 0.814 45.896 45.100 -0.030 0.000 0.621 143 G HN 0.591 nan 8.290 nan 0.000 0.534 144 K N 0.567 120.952 120.400 -0.024 0.000 2.183 144 K HA 0.612 4.932 4.320 -0.000 0.000 0.274 144 K C 0.419 177.010 176.600 -0.014 0.000 1.009 144 K CA -0.548 55.728 56.287 -0.018 0.000 0.888 144 K CB 2.208 34.706 32.500 -0.004 0.000 1.078 144 K HN 0.099 nan 8.250 nan 0.000 0.459 145 V N 4.425 124.329 119.914 -0.018 0.000 2.485 145 V HA -0.035 4.085 4.120 -0.000 0.000 0.287 145 V C 1.140 177.249 176.094 0.025 0.000 1.022 145 V CA 0.146 62.441 62.300 -0.007 0.000 1.067 145 V CB 0.637 32.449 31.823 -0.017 0.000 0.967 145 V HN 0.757 nan 8.190 nan 0.000 0.479 146 V N 2.122 122.066 119.914 0.050 0.000 3.621 146 V HA 0.781 4.901 4.120 -0.000 0.000 0.263 146 V C 0.566 176.740 176.094 0.134 0.000 1.272 146 V CA 0.764 63.121 62.300 0.094 0.000 1.080 146 V CB 0.183 32.069 31.823 0.105 0.000 0.816 146 V HN 0.972 nan 8.190 nan 0.000 0.451 147 A N 0.748 123.618 122.820 0.084 0.000 2.608 147 A HA 0.785 5.105 4.320 -0.000 0.000 0.292 147 A C -1.040 176.523 177.584 -0.035 0.000 1.066 147 A CA -0.162 51.881 52.037 0.010 0.000 0.676 147 A CB 1.454 20.517 19.000 0.106 0.000 1.277 147 A HN 0.675 nan 8.150 nan 0.000 0.413 148 E N 0.013 120.134 120.200 -0.130 0.000 2.413 148 E HA 0.831 5.181 4.350 -0.000 0.000 0.277 148 E C -0.722 175.808 176.600 -0.117 0.000 0.958 148 E CA -0.638 55.716 56.400 -0.076 0.000 0.779 148 E CB 2.117 31.784 29.700 -0.054 0.000 1.278 148 E HN 2.151 nan 8.360 nan 0.000 0.456 149 A N 1.367 124.158 122.820 -0.049 0.000 2.522 149 A HA 0.517 4.837 4.320 -0.000 0.000 0.291 149 A C -1.704 175.885 177.584 0.008 0.000 1.039 149 A CA -0.841 51.170 52.037 -0.044 0.000 0.643 149 A CB 1.602 20.565 19.000 -0.062 0.000 1.310 149 A HN 0.627 nan 8.150 nan 0.000 0.436 150 E N -0.177 120.035 120.200 0.020 0.000 2.266 150 E HA 0.723 5.073 4.350 -0.000 0.000 0.268 150 E C -1.550 175.099 176.600 0.082 0.000 0.879 150 E CA -0.574 55.859 56.400 0.056 0.000 0.762 150 E CB 2.369 32.099 29.700 0.050 0.000 1.199 150 E HN 0.524 nan 8.360 nan 0.000 0.422 151 L N 1.800 123.104 121.223 0.136 0.000 2.434 151 L HA 0.566 4.906 4.340 -0.000 0.000 0.260 151 L C -0.766 176.255 176.870 0.252 0.000 0.983 151 L CA -0.917 54.057 54.840 0.224 0.000 0.820 151 L CB 2.212 44.449 42.059 0.295 0.000 1.361 151 L HN 0.309 nan 8.230 nan 0.000 0.410 152 K N 1.669 122.221 120.400 0.252 0.000 2.397 152 K HA 0.892 5.212 4.320 -0.000 0.000 0.253 152 K C -1.419 175.208 176.600 0.046 0.000 0.932 152 K CA -0.294 56.084 56.287 0.152 0.000 0.795 152 K CB 2.182 34.757 32.500 0.123 0.000 1.159 152 K HN 0.749 nan 8.250 nan 0.000 0.424 153 A N 4.118 126.868 122.820 -0.117 0.000 2.469 153 A HA 0.700 5.020 4.320 -0.000 0.000 0.299 153 A C -1.437 176.098 177.584 -0.083 0.000 1.098 153 A CA -0.949 50.846 52.037 -0.404 0.000 0.737 153 A CB 1.610 19.941 19.000 -1.114 0.000 1.312 153 A HN 0.806 nan 8.150 nan 0.000 0.414 154 M N 2.308 121.886 119.600 -0.037 0.000 2.383 154 M HA 0.540 5.020 4.480 -0.000 0.000 0.325 154 M C -1.623 174.723 176.300 0.076 0.000 1.092 154 M CA -0.741 54.608 55.300 0.083 0.000 0.961 154 M CB 0.905 33.563 32.600 0.097 0.000 1.672 154 M HN 0.554 nan 8.290 nan 0.000 0.438 155 I N 3.707 124.363 120.570 0.143 0.000 2.440 155 I HA 0.762 4.932 4.170 -0.000 0.000 0.294 155 I C 0.156 176.364 176.117 0.151 0.000 0.995 155 I CA -0.181 61.211 61.300 0.153 0.000 1.306 155 I CB 0.859 39.006 38.000 0.245 0.000 1.407 155 I HN 0.900 nan 8.210 nan 0.000 0.501 156 A N 5.869 128.767 122.820 0.131 0.000 2.493 156 A HA 0.579 4.899 4.320 -0.000 0.000 0.300 156 A C -1.017 176.606 177.584 0.064 0.000 1.152 156 A CA -0.638 51.454 52.037 0.092 0.000 0.643 156 A CB 1.350 20.377 19.000 0.045 0.000 1.316 156 A HN 0.544 nan 8.150 nan 0.000 0.469 157 E N 1.169 121.389 120.200 0.032 0.000 2.200 157 E HA 0.293 4.643 4.350 -0.000 0.000 0.283 157 E C -0.038 176.556 176.600 -0.010 0.000 1.015 157 E CA -0.419 55.981 56.400 0.000 0.000 0.819 157 E CB 1.625 31.323 29.700 -0.004 0.000 1.081 157 E HN 0.559 nan 8.360 nan 0.000 0.397 158 R N 1.996 122.480 120.500 -0.026 0.000 2.840 158 R HA 0.053 4.393 4.340 -0.000 0.000 0.282 158 R C 0.358 176.641 176.300 -0.027 0.000 1.133 158 R CA 0.381 56.464 56.100 -0.027 0.000 1.208 158 R CB 0.588 30.861 30.300 -0.046 0.000 1.160 158 R HN 0.763 nan 8.270 nan 0.000 0.576 159 E N 0.000 120.185 120.200 -0.026 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 159 E CB 0.000 29.688 29.700 -0.019 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440