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 3fjb_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT IDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.826 175.800 0.043 0.000 0.967 1 F CA 0.000 58.026 58.000 0.043 0.000 1.383 1 F CB 0.000 39.019 39.000 0.032 0.000 1.145 2 N N 3.281 121.991 118.700 0.016 0.000 2.411 2 N HA 0.460 5.199 4.740 -0.001 0.000 0.259 2 N C -0.544 174.892 175.510 -0.124 0.000 1.103 2 N CA 0.166 53.200 53.050 -0.026 0.000 0.954 2 N CB 1.456 39.959 38.487 0.026 0.000 1.085 2 N HN 0.330 nan 8.380 nan 0.000 0.485 3 L N 3.625 124.741 121.223 -0.179 0.000 2.334 3 L HA 0.583 4.923 4.340 -0.001 0.000 0.272 3 L C -1.853 174.957 176.870 -0.099 0.000 1.020 3 L CA -1.827 52.897 54.840 -0.194 0.000 0.812 3 L CB 1.448 43.339 42.059 -0.280 0.000 1.264 3 L HN 0.267 nan 8.230 nan 0.000 0.439 4 P HA 0.334 nan 4.420 nan 0.000 0.278 4 P C -2.600 174.658 177.300 -0.070 0.000 1.258 4 P CA -1.137 61.928 63.100 -0.059 0.000 0.811 4 P CB 0.262 31.932 31.700 -0.050 0.000 1.063 5 P HA 0.295 nan 4.420 nan 0.000 0.307 5 P C 0.192 177.431 177.300 -0.103 0.000 1.306 5 P CA 0.269 63.328 63.100 -0.067 0.000 0.742 5 P CB -0.205 31.469 31.700 -0.044 0.000 1.349 6 G N -0.042 108.696 108.800 -0.104 0.000 2.787 6 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.685 6 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.685 6 G C -0.540 174.207 174.900 -0.255 0.000 1.437 6 G CA -0.026 44.990 45.100 -0.140 0.000 0.872 6 G HN 1.075 nan 8.290 nan 0.000 0.566 7 N N -1.973 116.554 118.700 -0.289 0.000 3.294 7 N HA 0.720 5.459 4.740 -0.001 0.000 0.355 7 N C 0.034 175.205 175.510 -0.564 0.000 1.497 7 N CA -0.722 52.052 53.050 -0.461 0.000 0.707 7 N CB 0.568 38.947 38.487 -0.179 0.000 1.732 7 N HN 0.535 nan 8.380 nan 0.000 0.640 8 Y N -1.281 119.039 120.300 0.034 0.000 2.660 8 Y HA 0.478 5.028 4.550 -0.001 0.000 0.254 8 Y C 1.186 177.103 175.900 0.028 0.000 1.176 8 Y CA -0.640 57.482 58.100 0.037 0.000 1.195 8 Y CB 0.289 38.777 38.460 0.047 0.000 1.190 8 Y HN 0.362 nan 8.280 nan 0.000 0.535 9 K N 1.117 121.574 120.400 0.095 0.000 2.063 9 K HA -0.092 4.228 4.320 -0.001 0.000 0.208 9 K C 0.407 177.041 176.600 0.057 0.000 1.048 9 K CA 1.333 57.663 56.287 0.071 0.000 0.928 9 K CB 0.085 32.605 32.500 0.035 0.000 0.713 9 K HN 0.252 nan 8.250 nan 0.000 0.442 10 K N 0.417 120.842 120.400 0.043 0.000 2.238 10 K HA 0.294 4.614 4.320 -0.001 0.000 0.239 10 K C -2.554 174.069 176.600 0.039 0.000 0.987 10 K CA -2.247 54.059 56.287 0.031 0.000 0.857 10 K CB 1.436 33.943 32.500 0.013 0.000 1.154 10 K HN -0.119 nan 8.250 nan 0.000 0.439 11 P HA 0.141 nan 4.420 nan 0.000 0.274 11 P C -1.035 176.276 177.300 0.019 0.000 1.256 11 P CA -0.206 62.905 63.100 0.018 0.000 0.795 11 P CB 0.760 32.457 31.700 -0.005 0.000 1.038 12 K N 0.145 120.558 120.400 0.020 0.000 2.522 12 K HA 0.540 4.860 4.320 -0.001 0.000 0.275 12 K C -0.624 175.998 176.600 0.037 0.000 1.006 12 K CA -0.810 55.497 56.287 0.034 0.000 0.890 12 K CB 1.494 34.031 32.500 0.061 0.000 1.475 12 K HN 0.406 nan 8.250 nan 0.000 0.441 13 L N 1.834 123.104 121.223 0.078 0.000 2.317 13 L HA 0.511 4.850 4.340 -0.001 0.000 0.281 13 L C -0.172 176.855 176.870 0.262 0.000 1.024 13 L CA -0.912 54.012 54.840 0.141 0.000 0.810 13 L CB 1.020 43.148 42.059 0.115 0.000 1.240 13 L HN 0.269 nan 8.230 nan 0.000 0.427 14 L N 3.846 125.234 121.223 0.275 0.000 2.287 14 L HA 0.291 4.630 4.340 -0.001 0.000 0.280 14 L C -0.774 176.411 176.870 0.526 0.000 1.055 14 L CA -0.484 54.540 54.840 0.307 0.000 0.863 14 L CB 0.443 42.495 42.059 -0.011 0.000 1.245 14 L HN 0.492 nan 8.230 nan 0.000 0.432 15 Y N 3.704 124.230 120.300 0.377 0.000 2.365 15 Y HA 0.191 4.741 4.550 -0.001 0.000 0.340 15 Y C 0.084 176.044 175.900 0.101 0.000 1.016 15 Y CA -0.332 57.853 58.100 0.142 0.000 1.196 15 Y CB 1.035 39.524 38.460 0.048 0.000 1.167 15 Y HN 0.573 nan 8.280 nan 0.000 0.509 16 C N 5.961 124.913 119.300 -0.580 0.000 2.325 16 C HA 0.276 4.735 4.460 -0.001 0.000 0.347 16 C C 1.659 176.091 174.990 -0.929 0.000 1.263 16 C CA 0.017 58.551 59.018 -0.806 0.000 1.806 16 C CB -0.116 27.192 27.740 -0.720 0.000 2.405 16 C HN 1.109 nan 8.230 nan 0.000 0.537 17 S N 3.498 118.827 115.700 -0.619 0.000 2.402 17 S HA -0.127 4.342 4.470 -0.001 0.000 0.229 17 S C 1.885 176.287 174.600 -0.330 0.000 1.021 17 S CA 1.819 59.801 58.200 -0.365 0.000 0.974 17 S CB -0.412 62.697 63.200 -0.151 0.000 0.800 17 S HN 0.941 nan 8.310 nan 0.000 0.484 18 N N 1.268 119.747 118.700 -0.368 0.000 2.002 18 N HA -0.112 4.628 4.740 -0.001 0.000 0.199 18 N C 1.470 176.871 175.510 -0.183 0.000 1.060 18 N CA 2.239 55.134 53.050 -0.258 0.000 0.867 18 N CB -0.893 37.431 38.487 -0.272 0.000 1.069 18 N HN 0.374 nan 8.380 nan 0.000 0.430 19 G N -2.892 105.823 108.800 -0.142 0.000 3.126 19 G HA2 0.353 4.312 3.960 -0.001 0.000 0.224 19 G HA3 0.353 4.312 3.960 -0.001 0.000 0.224 19 G C 0.628 175.367 174.900 -0.269 0.000 1.142 19 G CA 0.364 45.433 45.100 -0.052 0.000 0.759 19 G HN 0.772 nan 8.290 nan 0.000 0.550 20 G N 0.005 108.545 108.800 -0.434 0.000 2.160 20 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.244 20 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.244 20 G C -0.039 174.432 174.900 -0.714 0.000 1.022 20 G CA 0.201 44.916 45.100 -0.641 0.000 0.741 20 G HN 0.708 nan 8.290 nan 0.000 0.508 21 H N -1.256 117.497 119.070 -0.529 0.000 2.483 21 H HA 0.667 5.222 4.556 -0.000 0.000 0.338 21 H C 0.014 175.114 175.328 -0.379 0.000 1.152 21 H CA -0.473 55.368 56.048 -0.344 0.000 1.264 21 H CB 0.711 30.383 29.762 -0.149 0.000 1.510 21 H HN 0.128 nan 8.280 nan 0.000 0.530 22 F N 1.434 121.492 119.950 0.180 0.000 2.404 22 F HA 0.150 4.676 4.527 -0.001 0.000 0.345 22 F C 0.066 175.957 175.800 0.152 0.000 1.110 22 F CA -0.924 57.185 58.000 0.181 0.000 1.130 22 F CB 0.633 39.729 39.000 0.160 0.000 1.129 22 F HN 0.291 nan 8.300 nan 0.000 0.500 23 L N 4.827 126.238 121.223 0.314 0.000 2.513 23 L HA 0.185 4.525 4.340 -0.001 0.000 0.272 23 L C 0.032 176.977 176.870 0.125 0.000 1.187 23 L CA 0.398 55.336 54.840 0.164 0.000 0.895 23 L CB -0.016 42.055 42.059 0.020 0.000 1.147 23 L HN 0.708 nan 8.230 nan 0.000 0.483 24 R N 5.565 126.120 120.500 0.092 0.000 2.534 24 R HA 0.608 4.947 4.340 -0.001 0.000 0.301 24 R C -1.395 174.927 176.300 0.036 0.000 0.961 24 R CA -0.645 55.506 56.100 0.085 0.000 0.871 24 R CB 1.004 31.374 30.300 0.117 0.000 1.170 24 R HN 0.748 nan 8.270 nan 0.000 0.446 25 I N 6.667 127.258 120.570 0.034 0.000 2.371 25 I HA 0.222 4.391 4.170 -0.001 0.000 0.282 25 I C -0.164 175.924 176.117 -0.049 0.000 1.031 25 I CA -0.642 60.654 61.300 -0.007 0.000 1.180 25 I CB 1.261 39.248 38.000 -0.022 0.000 1.336 25 I HN 0.461 nan 8.210 nan 0.000 0.467 26 L N 7.569 128.729 121.223 -0.106 0.000 2.452 26 L HA 0.197 4.536 4.340 -0.001 0.000 0.267 26 L C -1.253 175.482 176.870 -0.225 0.000 1.188 26 L CA -1.332 53.351 54.840 -0.260 0.000 0.821 26 L CB 0.343 42.304 42.059 -0.163 0.000 1.102 26 L HN 0.288 nan 8.230 nan 0.000 0.470 27 P HA -0.189 nan 4.420 nan 0.000 0.216 27 P C 0.656 177.913 177.300 -0.072 0.000 1.150 27 P CA 1.202 64.210 63.100 -0.153 0.000 0.843 27 P CB 0.022 31.636 31.700 -0.144 0.000 0.787 28 D N -2.022 118.336 120.400 -0.070 0.000 2.363 28 D HA 0.045 4.684 4.640 -0.001 0.000 0.226 28 D C 1.418 177.720 176.300 0.003 0.000 1.020 28 D CA 0.832 54.816 54.000 -0.026 0.000 0.892 28 D CB -0.901 39.884 40.800 -0.025 0.000 0.900 28 D HN 0.256 nan 8.370 nan 0.000 0.531 29 G N -0.885 107.918 108.800 0.005 0.000 2.176 29 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.232 29 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.232 29 G C 0.417 175.356 174.900 0.066 0.000 0.986 29 G CA 0.180 45.316 45.100 0.059 0.000 0.643 29 G HN 0.460 nan 8.290 nan 0.000 0.522 30 T N 2.238 116.805 114.554 0.022 0.000 2.919 30 T HA 0.549 4.899 4.350 -0.001 0.000 0.302 30 T C 0.335 175.041 174.700 0.011 0.000 1.031 30 T CA 0.316 62.427 62.100 0.020 0.000 1.127 30 T CB 1.057 69.923 68.868 -0.004 0.000 0.952 30 T HN 0.229 nan 8.240 nan 0.000 0.540 31 I N 4.337 124.919 120.570 0.019 0.000 2.465 31 I HA 0.529 4.699 4.170 -0.001 0.000 0.291 31 I C -0.083 176.033 176.117 -0.001 0.000 1.014 31 I CA -0.823 60.481 61.300 0.007 0.000 1.093 31 I CB 1.761 39.766 38.000 0.009 0.000 1.267 31 I HN 0.780 nan 8.210 nan 0.000 0.431 32 D N 3.741 124.141 120.400 -0.000 0.000 3.103 32 D HA 0.581 5.220 4.640 -0.001 0.000 0.337 32 D C -0.648 175.656 176.300 0.007 0.000 1.356 32 D CA -0.436 53.556 54.000 -0.014 0.000 0.951 32 D CB 1.301 42.089 40.800 -0.021 0.000 1.438 32 D HN 0.542 nan 8.370 nan 0.000 0.562 33 G N -1.684 107.100 108.800 -0.026 0.000 2.519 33 G HA2 0.571 4.531 3.960 -0.001 0.000 0.307 33 G HA3 0.571 4.531 3.960 -0.001 0.000 0.307 33 G C -1.323 173.675 174.900 0.164 0.000 1.266 33 G CA -0.447 44.683 45.100 0.049 0.000 0.970 33 G HN 0.568 nan 8.290 nan 0.000 0.481 34 T N -0.825 113.918 114.554 0.314 0.000 2.900 34 T HA 0.435 4.784 4.350 -0.001 0.000 0.303 34 T C 0.595 175.502 174.700 0.346 0.000 1.142 34 T CA -0.682 61.619 62.100 0.334 0.000 1.007 34 T CB 1.656 70.665 68.868 0.235 0.000 1.156 34 T HN 0.398 nan 8.240 nan 0.000 0.490 35 R N 1.017 121.645 120.500 0.214 0.000 2.300 35 R HA 0.125 4.464 4.340 -0.001 0.000 0.199 35 R C -0.153 176.331 176.300 0.305 0.000 0.920 35 R CA -0.152 56.040 56.100 0.153 0.000 1.046 35 R CB 0.102 30.375 30.300 -0.046 0.000 0.984 35 R HN 0.542 nan 8.270 nan 0.000 0.493 36 D N 1.655 122.199 120.400 0.239 0.000 2.348 36 D HA 0.002 4.641 4.640 -0.001 0.000 0.259 36 D C 0.820 177.183 176.300 0.105 0.000 1.296 36 D CA 0.113 54.206 54.000 0.155 0.000 0.931 36 D CB 0.610 41.468 40.800 0.098 0.000 1.067 36 D HN -0.027 nan 8.370 nan 0.000 0.503 37 R N 1.879 122.417 120.500 0.063 0.000 2.237 37 R HA -0.080 4.260 4.340 -0.001 0.000 0.219 37 R C 1.666 177.867 176.300 -0.165 0.000 1.080 37 R CA 1.026 57.022 56.100 -0.174 0.000 0.995 37 R CB -0.123 30.118 30.300 -0.099 0.000 0.875 37 R HN 0.446 nan 8.270 nan 0.000 0.462 38 S N 0.044 115.701 115.700 -0.073 0.000 2.593 38 S HA -0.038 4.432 4.470 -0.001 0.000 0.217 38 S C 0.553 175.107 174.600 -0.077 0.000 0.966 38 S CA -0.397 57.761 58.200 -0.071 0.000 0.914 38 S CB 0.044 63.222 63.200 -0.037 0.000 0.776 38 S HN 0.110 nan 8.310 nan 0.000 0.523 39 D N 1.739 122.099 120.400 -0.068 0.000 2.455 39 D HA 0.005 4.644 4.640 -0.001 0.000 0.241 39 D C 0.394 176.616 176.300 -0.130 0.000 1.138 39 D CA 0.190 54.158 54.000 -0.054 0.000 0.877 39 D CB 0.792 41.603 40.800 0.019 0.000 1.187 39 D HN 0.245 nan 8.370 nan 0.000 0.451 40 Q N 2.351 122.013 119.800 -0.230 0.000 2.365 40 Q HA -0.030 4.309 4.340 -0.001 0.000 0.203 40 Q C 0.200 175.898 176.000 -0.504 0.000 0.929 40 Q CA 0.471 56.057 55.803 -0.362 0.000 0.948 40 Q CB 0.015 28.507 28.738 -0.410 0.000 1.043 40 Q HN 0.579 nan 8.270 nan 0.000 0.505 41 H N -0.593 118.462 119.070 -0.025 0.000 2.581 41 H HA 0.209 4.764 4.556 -0.001 0.000 0.275 41 H C 1.427 176.743 175.328 -0.019 0.000 1.126 41 H CA -0.080 55.955 56.048 -0.022 0.000 1.097 41 H CB 0.371 30.128 29.762 -0.008 0.000 1.626 41 H HN 0.181 nan 8.280 nan 0.000 0.565 42 I N -2.252 118.331 120.570 0.021 0.000 4.018 42 I HA 0.224 4.394 4.170 -0.001 0.000 0.337 42 I C -0.354 175.749 176.117 -0.024 0.000 1.327 42 I CA -0.325 60.987 61.300 0.019 0.000 1.100 42 I CB 0.374 38.371 38.000 -0.005 0.000 1.025 42 I HN -0.120 nan 8.210 nan 0.000 0.396 43 Q N 2.912 122.682 119.800 -0.050 0.000 2.307 43 Q HA 0.604 4.943 4.340 -0.001 0.000 0.259 43 Q C -0.957 175.019 176.000 -0.041 0.000 0.998 43 Q CA 0.489 56.260 55.803 -0.054 0.000 0.923 43 Q CB 1.494 30.190 28.738 -0.069 0.000 1.196 43 Q HN 0.441 nan 8.270 nan 0.000 0.416 44 L N 1.932 123.135 121.223 -0.035 0.000 2.346 44 L HA 0.561 4.900 4.340 -0.001 0.000 0.274 44 L C -0.381 176.471 176.870 -0.029 0.000 1.007 44 L CA -1.234 53.578 54.840 -0.047 0.000 0.818 44 L CB 1.851 43.870 42.059 -0.067 0.000 1.284 44 L HN 0.421 nan 8.230 nan 0.000 0.424 45 Q N 2.490 122.267 119.800 -0.039 0.000 2.333 45 Q HA 0.590 4.930 4.340 -0.001 0.000 0.268 45 Q C -1.609 174.401 176.000 0.016 0.000 1.007 45 Q CA -0.335 55.467 55.803 -0.002 0.000 0.810 45 Q CB 1.682 30.407 28.738 -0.022 0.000 1.264 45 Q HN 0.438 nan 8.270 nan 0.000 0.452 46 L N 2.364 123.641 121.223 0.090 0.000 2.334 46 L HA 0.768 5.108 4.340 -0.001 0.000 0.275 46 L C -0.390 176.491 176.870 0.019 0.000 1.036 46 L CA -0.006 54.895 54.840 0.101 0.000 0.807 46 L CB 1.998 44.204 42.059 0.245 0.000 1.231 46 L HN 0.860 nan 8.230 nan 0.000 0.438 47 S N 0.726 116.339 115.700 -0.145 0.000 2.546 47 S HA 0.904 5.373 4.470 -0.001 0.000 0.274 47 S C -0.905 173.411 174.600 -0.473 0.000 1.121 47 S CA -0.786 57.251 58.200 -0.271 0.000 0.887 47 S CB 1.732 64.938 63.200 0.009 0.000 1.094 47 S HN 0.772 nan 8.310 nan 0.000 0.474 48 A N 1.192 123.659 122.820 -0.588 0.000 2.260 48 A HA 0.659 4.978 4.320 -0.001 0.000 0.308 48 A C 0.736 178.198 177.584 -0.203 0.000 1.254 48 A CA -0.469 51.313 52.037 -0.423 0.000 0.874 48 A CB 0.648 19.447 19.000 -0.335 0.000 1.153 48 A HN 0.936 nan 8.150 nan 0.000 0.527 49 E N 1.535 121.599 120.200 -0.227 0.000 2.122 49 E HA 0.117 4.466 4.350 -0.001 0.000 0.190 49 E C 0.168 176.706 176.600 -0.102 0.000 0.977 49 E CA 1.302 57.588 56.400 -0.191 0.000 0.820 49 E CB 0.262 29.741 29.700 -0.369 0.000 0.770 49 E HN 0.578 nan 8.360 nan 0.000 0.462 50 S N -1.327 114.323 115.700 -0.083 0.000 2.607 50 S HA 0.394 4.864 4.470 -0.001 0.000 0.273 50 S C -1.272 173.348 174.600 0.033 0.000 1.148 50 S CA -0.813 57.378 58.200 -0.014 0.000 0.833 50 S CB 1.861 65.054 63.200 -0.012 0.000 1.130 50 S HN -0.059 nan 8.310 nan 0.000 0.470 51 V N 2.450 122.422 119.914 0.097 0.000 2.539 51 V HA 0.319 4.438 4.120 -0.001 0.000 0.300 51 V C 1.537 177.744 176.094 0.188 0.000 1.019 51 V CA 1.608 64.006 62.300 0.164 0.000 1.160 51 V CB -0.467 31.510 31.823 0.257 0.000 0.901 51 V HN 1.404 nan 8.190 nan 0.000 0.481 52 G N 3.867 112.725 108.800 0.096 0.000 2.179 52 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.260 52 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.260 52 G C -0.008 174.933 174.900 0.068 0.000 0.977 52 G CA 0.217 45.339 45.100 0.037 0.000 0.641 52 G HN 0.706 nan 8.290 nan 0.000 0.533 53 E N 0.131 120.354 120.200 0.039 0.000 2.145 53 E HA 0.558 4.908 4.350 -0.001 0.000 0.270 53 E C 0.109 176.656 176.600 -0.088 0.000 0.906 53 E CA -0.432 55.961 56.400 -0.012 0.000 0.761 53 E CB 2.587 32.249 29.700 -0.063 0.000 1.116 53 E HN 0.757 nan 8.360 nan 0.000 0.408 54 V N 0.197 120.099 119.914 -0.021 0.000 3.074 54 V HA 0.572 4.692 4.120 -0.001 0.000 0.314 54 V C -1.266 174.842 176.094 0.023 0.000 1.117 54 V CA -0.850 61.413 62.300 -0.062 0.000 1.014 54 V CB 1.271 33.133 31.823 0.064 0.000 1.057 54 V HN 0.474 nan 8.190 nan 0.000 0.438 55 Y N 1.292 121.645 120.300 0.088 0.000 2.420 55 Y HA 0.768 5.318 4.550 -0.001 0.000 0.334 55 Y C 0.110 176.070 175.900 0.100 0.000 1.094 55 Y CA -1.537 56.671 58.100 0.179 0.000 1.126 55 Y CB 1.899 40.502 38.460 0.239 0.000 1.217 55 Y HN 0.580 nan 8.280 nan 0.000 0.462 56 I N 3.236 123.969 120.570 0.273 0.000 2.439 56 I HA 0.360 4.530 4.170 -0.001 0.000 0.285 56 I C -0.691 175.400 176.117 -0.043 0.000 1.021 56 I CA -0.737 60.572 61.300 0.015 0.000 1.091 56 I CB 1.591 39.478 38.000 -0.189 0.000 1.242 56 I HN 0.400 nan 8.210 nan 0.000 0.439 57 K N 4.269 124.590 120.400 -0.132 0.000 2.316 57 K HA 0.454 4.774 4.320 -0.001 0.000 0.251 57 K C -0.368 176.121 176.600 -0.185 0.000 0.934 57 K CA -0.499 55.623 56.287 -0.275 0.000 0.802 57 K CB 2.031 34.227 32.500 -0.508 0.000 1.171 57 K HN 0.513 nan 8.250 nan 0.000 0.426 58 S N 1.906 117.504 115.700 -0.169 0.000 2.488 58 S HA -0.002 4.467 4.470 -0.001 0.000 0.278 58 S C 1.141 175.683 174.600 -0.096 0.000 1.259 58 S CA 0.066 58.211 58.200 -0.092 0.000 1.061 58 S CB 0.525 63.698 63.200 -0.045 0.000 0.910 58 S HN 0.737 nan 8.310 nan 0.000 0.491 59 T N 2.118 116.630 114.554 -0.069 0.000 2.951 59 T HA -0.025 4.324 4.350 -0.001 0.000 0.268 59 T C 1.441 176.112 174.700 -0.048 0.000 1.073 59 T CA 1.031 63.092 62.100 -0.064 0.000 1.134 59 T CB -0.297 68.539 68.868 -0.053 0.000 0.884 59 T HN 0.631 nan 8.240 nan 0.000 0.479 60 E N 2.050 122.232 120.200 -0.030 0.000 2.072 60 E HA -0.065 4.284 4.350 -0.001 0.000 0.190 60 E C 2.263 178.877 176.600 0.023 0.000 0.982 60 E CA 1.825 58.219 56.400 -0.010 0.000 0.803 60 E CB -0.405 29.285 29.700 -0.016 0.000 0.755 60 E HN 0.746 nan 8.360 nan 0.000 0.453 61 T N -4.575 109.999 114.554 0.034 0.000 3.001 61 T HA 0.342 4.692 4.350 -0.001 0.000 0.251 61 T C 1.515 176.200 174.700 -0.025 0.000 1.040 61 T CA 0.537 62.649 62.100 0.021 0.000 0.985 61 T CB 0.514 69.403 68.868 0.035 0.000 1.011 61 T HN 0.291 nan 8.240 nan 0.000 0.509 62 G N 1.384 110.139 108.800 -0.075 0.000 2.184 62 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.264 62 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.264 62 G C -0.054 174.728 174.900 -0.197 0.000 0.975 62 G CA 0.224 45.242 45.100 -0.136 0.000 0.642 62 G HN 0.693 nan 8.290 nan 0.000 0.536 63 Q N -0.568 119.159 119.800 -0.123 0.000 2.373 63 Q HA 0.491 4.831 4.340 -0.001 0.000 0.255 63 Q C -0.552 175.345 176.000 -0.171 0.000 0.980 63 Q CA -0.103 55.660 55.803 -0.066 0.000 0.882 63 Q CB 0.564 29.295 28.738 -0.012 0.000 1.249 63 Q HN 0.428 nan 8.270 nan 0.000 0.438 64 Y N 1.009 121.257 120.300 -0.087 0.000 2.330 64 Y HA 0.226 4.776 4.550 -0.001 0.000 0.336 64 Y C -0.003 175.832 175.900 -0.108 0.000 1.036 64 Y CA -0.902 57.138 58.100 -0.100 0.000 1.125 64 Y CB 0.750 39.121 38.460 -0.149 0.000 1.194 64 Y HN 0.504 nan 8.280 nan 0.000 0.469 65 L N 3.462 124.726 121.223 0.069 0.000 2.453 65 L HA 0.535 4.874 4.340 -0.001 0.000 0.272 65 L C -0.191 176.755 176.870 0.127 0.000 1.182 65 L CA 0.341 55.186 54.840 0.008 0.000 0.858 65 L CB -0.242 41.765 42.059 -0.088 0.000 1.120 65 L HN 0.746 nan 8.230 nan 0.000 0.474 66 A N 6.119 128.892 122.820 -0.079 0.000 2.606 66 A HA 0.697 5.017 4.320 -0.001 0.000 0.293 66 A C -1.247 176.337 177.584 -0.001 0.000 1.082 66 A CA -0.656 51.304 52.037 -0.127 0.000 0.685 66 A CB 1.312 19.890 19.000 -0.703 0.000 1.284 66 A HN 0.779 nan 8.150 nan 0.000 0.408 67 M N 2.390 122.133 119.600 0.238 0.000 2.190 67 M HA 0.447 4.926 4.480 -0.001 0.000 0.312 67 M C -0.895 175.678 176.300 0.456 0.000 0.990 67 M CA -0.579 54.944 55.300 0.371 0.000 0.927 67 M CB 1.181 34.036 32.600 0.425 0.000 1.571 67 M HN 0.953 nan 8.290 nan 0.000 0.427 68 D N 2.045 122.727 120.400 0.471 0.000 2.414 68 D HA 0.061 4.701 4.640 -0.001 0.000 0.251 68 D C 0.781 177.276 176.300 0.325 0.000 1.252 68 D CA -0.214 54.005 54.000 0.364 0.000 0.999 68 D CB 0.329 41.216 40.800 0.144 0.000 1.093 68 D HN 0.594 nan 8.370 nan 0.000 0.515 69 T N -1.713 113.004 114.554 0.272 0.000 2.897 69 T HA -0.137 4.213 4.350 -0.001 0.000 0.271 69 T C 0.459 175.313 174.700 0.256 0.000 1.084 69 T CA 1.207 63.488 62.100 0.301 0.000 1.123 69 T CB -0.453 68.536 68.868 0.201 0.000 0.865 69 T HN 0.338 nan 8.240 nan 0.000 0.496 70 D N -0.295 120.185 120.400 0.133 0.000 2.427 70 D HA 0.304 4.944 4.640 -0.001 0.000 0.224 70 D C 1.374 177.553 176.300 -0.202 0.000 1.157 70 D CA 0.588 54.604 54.000 0.027 0.000 0.828 70 D CB 0.104 40.905 40.800 0.001 0.000 0.974 70 D HN 0.519 nan 8.370 nan 0.000 0.498 71 G N 0.934 109.587 108.800 -0.246 0.000 2.162 71 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.260 71 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.260 71 G C 0.308 175.094 174.900 -0.190 0.000 0.976 71 G CA -0.139 44.641 45.100 -0.534 0.000 0.655 71 G HN 0.350 nan 8.290 nan 0.000 0.533 72 L N 0.735 121.937 121.223 -0.034 0.000 2.305 72 L HA 0.529 4.868 4.340 -0.001 0.000 0.281 72 L C 1.129 178.097 176.870 0.163 0.000 1.085 72 L CA -0.879 53.982 54.840 0.034 0.000 0.813 72 L CB 1.111 43.188 42.059 0.031 0.000 1.157 72 L HN 0.042 nan 8.230 nan 0.000 0.436 73 L N 4.015 125.318 121.223 0.132 0.000 2.417 73 L HA 0.295 4.635 4.340 -0.001 0.000 0.268 73 L C -0.521 176.488 176.870 0.232 0.000 1.158 73 L CA -0.101 54.838 54.840 0.165 0.000 0.819 73 L CB 0.420 42.524 42.059 0.074 0.000 1.112 73 L HN 0.495 nan 8.230 nan 0.000 0.458 74 Y N -0.089 120.258 120.300 0.079 0.000 2.638 74 Y HA 0.718 5.267 4.550 -0.001 0.000 0.335 74 Y C -0.277 175.665 175.900 0.071 0.000 1.155 74 Y CA -1.511 56.623 58.100 0.057 0.000 1.046 74 Y CB 1.124 39.615 38.460 0.052 0.000 1.303 74 Y HN 0.468 nan 8.280 nan 0.000 0.460 75 G N 1.154 110.024 108.800 0.117 0.000 2.320 75 G HA2 0.443 4.402 3.960 -0.001 0.000 0.300 75 G HA3 0.443 4.402 3.960 -0.001 0.000 0.300 75 G C -1.077 173.896 174.900 0.122 0.000 1.126 75 G CA -0.526 44.586 45.100 0.021 0.000 0.896 75 G HN 0.685 nan 8.290 nan 0.000 0.436 76 S N 1.217 116.928 115.700 0.018 0.000 2.489 76 S HA 0.251 4.721 4.470 -0.001 0.000 0.291 76 S C 1.118 175.826 174.600 0.179 0.000 1.151 76 S CA -0.710 57.587 58.200 0.162 0.000 1.082 76 S CB 1.390 64.637 63.200 0.078 0.000 1.019 76 S HN 0.557 nan 8.310 nan 0.000 0.492 77 Q N 1.764 121.656 119.800 0.154 0.000 2.230 77 Q HA 0.040 4.379 4.340 -0.001 0.000 0.202 77 Q C 0.817 176.902 176.000 0.142 0.000 0.963 77 Q CA 0.873 56.755 55.803 0.132 0.000 0.866 77 Q CB -0.241 28.548 28.738 0.084 0.000 0.931 77 Q HN 0.866 nan 8.270 nan 0.000 0.452 78 T N -1.143 113.441 114.554 0.050 0.000 2.907 78 T HA 0.510 4.860 4.350 -0.001 0.000 0.292 78 T C -2.837 171.621 174.700 -0.404 0.000 1.043 78 T CA -2.242 59.795 62.100 -0.104 0.000 1.003 78 T CB 2.686 71.512 68.868 -0.071 0.000 1.084 78 T HN -0.167 nan 8.240 nan 0.000 0.483 79 P HA 0.285 nan 4.420 nan 0.000 0.276 79 P C -1.160 175.903 177.300 -0.395 0.000 1.235 79 P CA -0.201 62.273 63.100 -1.044 0.000 0.772 79 P CB 0.534 31.423 31.700 -1.350 0.000 0.871 80 N N 1.284 119.852 118.700 -0.221 0.000 3.157 80 N HA 0.139 4.879 4.740 -0.001 0.000 0.291 80 N C 0.876 176.374 175.510 -0.020 0.000 1.515 80 N CA -0.760 52.245 53.050 -0.074 0.000 0.807 80 N CB 0.161 38.630 38.487 -0.031 0.000 1.672 80 N HN 0.187 nan 8.380 nan 0.000 0.592 81 E N -0.150 120.035 120.200 -0.025 0.000 2.333 81 E HA -0.204 4.146 4.350 -0.001 0.000 0.198 81 E C 0.150 176.700 176.600 -0.083 0.000 1.007 81 E CA 1.374 57.743 56.400 -0.053 0.000 0.845 81 E CB -0.521 29.138 29.700 -0.069 0.000 0.766 81 E HN 0.828 nan 8.360 nan 0.000 0.507 82 E N -0.352 119.827 120.200 -0.034 0.000 2.502 82 E HA 0.043 4.393 4.350 -0.001 0.000 0.194 82 E C 1.026 177.543 176.600 -0.139 0.000 1.062 82 E CA 0.348 56.730 56.400 -0.029 0.000 0.867 82 E CB -0.020 29.773 29.700 0.154 0.000 0.888 82 E HN 0.286 nan 8.360 nan 0.000 0.510 83 C N 0.654 119.897 119.300 -0.094 0.000 2.799 83 C HA 0.239 4.698 4.460 -0.001 0.000 0.267 83 C C 0.920 175.910 174.990 0.000 0.000 1.257 83 C CA -0.459 58.574 59.018 0.025 0.000 1.702 83 C CB -0.601 27.197 27.740 0.096 0.000 1.934 83 C HN 0.258 nan 8.230 nan 0.000 0.594 84 L N 1.164 122.227 121.223 -0.267 0.000 2.292 84 L HA 0.476 4.816 4.340 -0.001 0.000 0.284 84 L C -0.738 175.782 176.870 -0.583 0.000 1.065 84 L CA 0.133 54.788 54.840 -0.308 0.000 0.806 84 L CB 0.651 42.556 42.059 -0.257 0.000 1.175 84 L HN 0.130 nan 8.230 nan 0.000 0.431 85 F N 2.822 122.795 119.950 0.037 0.000 2.563 85 F HA 0.475 5.001 4.527 -0.000 0.000 0.316 85 F C -0.191 175.660 175.800 0.086 0.000 1.076 85 F CA -0.717 57.342 58.000 0.097 0.000 0.921 85 F CB 1.679 40.798 39.000 0.200 0.000 1.209 85 F HN 0.141 nan 8.300 nan 0.000 0.462 86 L N 2.316 123.679 121.223 0.234 0.000 2.261 86 L HA 0.331 4.671 4.340 -0.001 0.000 0.289 86 L C 0.038 176.969 176.870 0.102 0.000 1.059 86 L CA -0.283 54.635 54.840 0.130 0.000 0.816 86 L CB 0.810 42.916 42.059 0.077 0.000 1.191 86 L HN 0.647 nan 8.230 nan 0.000 0.431 87 E N 5.227 125.462 120.200 0.059 0.000 2.152 87 E HA 0.286 4.635 4.350 -0.001 0.000 0.285 87 E C -0.778 175.736 176.600 -0.144 0.000 1.043 87 E CA -0.645 55.664 56.400 -0.152 0.000 0.839 87 E CB 0.645 30.368 29.700 0.038 0.000 1.069 87 E HN 0.438 nan 8.360 nan 0.000 0.399 88 R N 3.161 123.559 120.500 -0.170 0.000 2.837 88 R HA 0.373 4.712 4.340 -0.001 0.000 0.271 88 R C -0.681 175.597 176.300 -0.036 0.000 0.993 88 R CA -1.151 54.906 56.100 -0.071 0.000 0.931 88 R CB 1.059 31.382 30.300 0.039 0.000 1.206 88 R HN 0.532 nan 8.270 nan 0.000 0.474 89 L N 1.212 122.429 121.223 -0.009 0.000 2.452 89 L HA 0.279 4.618 4.340 -0.001 0.000 0.267 89 L C -0.231 176.703 176.870 0.105 0.000 1.188 89 L CA 0.496 55.356 54.840 0.034 0.000 0.821 89 L CB 0.473 42.544 42.059 0.020 0.000 1.102 89 L HN 0.608 nan 8.230 nan 0.000 0.470 90 E N 1.871 122.163 120.200 0.154 0.000 2.343 90 E HA 0.303 4.652 4.350 -0.001 0.000 0.278 90 E C -0.839 175.907 176.600 0.243 0.000 0.910 90 E CA -0.305 56.216 56.400 0.202 0.000 0.757 90 E CB 1.151 30.987 29.700 0.226 0.000 1.218 90 E HN 0.589 nan 8.360 nan 0.000 0.435 91 E N 2.589 122.907 120.200 0.197 0.000 2.403 91 E HA -0.337 4.013 4.350 -0.001 0.000 0.241 91 E C -0.623 176.085 176.600 0.180 0.000 1.201 91 E CA 0.833 57.353 56.400 0.199 0.000 0.721 91 E CB -1.573 28.301 29.700 0.290 0.000 1.245 91 E HN 0.787 nan 8.360 nan 0.000 0.392 92 N N -2.207 116.572 118.700 0.132 0.000 2.708 92 N HA -0.289 4.451 4.740 -0.001 0.000 0.251 92 N C 0.362 175.953 175.510 0.135 0.000 1.123 92 N CA 1.633 54.742 53.050 0.098 0.000 0.739 92 N CB -0.731 37.792 38.487 0.060 0.000 1.113 92 N HN 0.621 nan 8.380 nan 0.000 0.561 93 H N -2.634 116.430 119.070 -0.009 0.000 2.129 93 H HA 0.255 4.811 4.556 -0.001 0.000 0.165 93 H C -0.314 174.910 175.328 -0.173 0.000 0.928 93 H CA 0.270 56.224 56.048 -0.157 0.000 0.904 93 H CB 0.258 29.808 29.762 -0.354 0.000 0.940 93 H HN 0.160 nan 8.280 nan 0.000 0.394 94 Y N 0.875 121.160 120.300 -0.024 0.000 2.340 94 Y HA 0.384 4.934 4.550 -0.001 0.000 0.327 94 Y C 0.212 176.108 175.900 -0.006 0.000 1.321 94 Y CA -0.589 57.471 58.100 -0.066 0.000 1.433 94 Y CB 0.439 38.907 38.460 0.014 0.000 1.373 94 Y HN 0.155 nan 8.280 nan 0.000 0.538 95 N N -0.202 118.636 118.700 0.229 0.000 2.362 95 N HA 0.437 5.177 4.740 -0.001 0.000 0.298 95 N C -1.039 174.534 175.510 0.105 0.000 1.048 95 N CA -0.659 52.442 53.050 0.085 0.000 0.858 95 N CB 1.589 40.141 38.487 0.108 0.000 1.218 95 N HN 0.630 nan 8.380 nan 0.000 0.488 96 T N -1.440 113.058 114.554 -0.094 0.000 2.907 96 T HA 0.616 4.966 4.350 -0.001 0.000 0.292 96 T C -1.184 173.325 174.700 -0.318 0.000 1.043 96 T CA -0.620 61.523 62.100 0.072 0.000 1.003 96 T CB 0.933 69.973 68.868 0.286 0.000 1.084 96 T HN 0.271 nan 8.240 nan 0.000 0.483 97 Y N 0.738 121.206 120.300 0.279 0.000 2.332 97 Y HA 0.551 5.100 4.550 -0.001 0.000 0.326 97 Y C -0.097 175.948 175.900 0.242 0.000 0.978 97 Y CA -1.151 57.052 58.100 0.171 0.000 1.205 97 Y CB 1.210 39.604 38.460 -0.110 0.000 1.131 97 Y HN 0.573 nan 8.280 nan 0.000 0.462 98 I N 2.280 122.992 120.570 0.237 0.000 2.353 98 I HA 0.194 4.364 4.170 -0.001 0.000 0.293 98 I C 0.446 176.712 176.117 0.249 0.000 0.992 98 I CA -0.762 60.551 61.300 0.023 0.000 1.268 98 I CB 1.625 39.464 38.000 -0.269 0.000 1.387 98 I HN 0.530 nan 8.210 nan 0.000 0.478 99 S N 5.972 121.828 115.700 0.260 0.000 2.555 99 S HA -0.035 4.435 4.470 -0.001 0.000 0.293 99 S C 1.215 175.770 174.600 -0.076 0.000 1.248 99 S CA -0.061 58.188 58.200 0.082 0.000 1.096 99 S CB 0.317 63.684 63.200 0.280 0.000 0.881 99 S HN 0.755 nan 8.310 nan 0.000 0.498 100 K N 4.138 124.413 120.400 -0.208 0.000 2.057 100 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 100 K C 2.011 178.490 176.600 -0.202 0.000 1.049 100 K CA 1.639 57.826 56.287 -0.167 0.000 0.931 100 K CB -0.240 32.154 32.500 -0.178 0.000 0.714 100 K HN 0.599 nan 8.250 nan 0.000 0.440 101 K N 0.299 120.541 120.400 -0.263 0.000 2.103 101 K HA -0.151 4.169 4.320 -0.001 0.000 0.207 101 K C 0.700 176.936 176.600 -0.606 0.000 1.048 101 K CA 1.592 57.636 56.287 -0.404 0.000 0.930 101 K CB -0.001 32.242 32.500 -0.429 0.000 0.716 101 K HN 0.369 nan 8.250 nan 0.000 0.444 102 H N -1.143 117.777 119.070 -0.250 0.000 2.467 102 H HA 0.359 4.915 4.556 -0.001 0.000 0.275 102 H C 0.777 175.881 175.328 -0.374 0.000 1.131 102 H CA 0.399 56.172 56.048 -0.459 0.000 0.989 102 H CB 0.715 29.998 29.762 -0.797 0.000 1.696 102 H HN 0.263 nan 8.280 nan 0.000 0.574 103 A N 1.480 124.194 122.820 -0.178 0.000 1.972 103 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 103 A C 2.321 179.829 177.584 -0.127 0.000 1.169 103 A CA 1.431 53.386 52.037 -0.137 0.000 0.635 103 A CB -0.009 18.931 19.000 -0.100 0.000 0.810 103 A HN 0.418 nan 8.150 nan 0.000 0.446 104 E N 0.902 121.017 120.200 -0.141 0.000 2.265 104 E HA -0.186 4.163 4.350 -0.001 0.000 0.196 104 E C 1.101 177.647 176.600 -0.090 0.000 0.996 104 E CA 1.493 57.835 56.400 -0.097 0.000 0.832 104 E CB -0.351 29.289 29.700 -0.100 0.000 0.756 104 E HN 0.639 nan 8.360 nan 0.000 0.491 105 K N 0.285 120.575 120.400 -0.184 0.000 2.374 105 K HA 0.101 4.421 4.320 -0.001 0.000 0.196 105 K C -0.303 176.323 176.600 0.042 0.000 1.023 105 K CA 0.033 56.241 56.287 -0.131 0.000 1.103 105 K CB 0.189 32.440 32.500 -0.415 0.000 0.848 105 K HN -0.059 nan 8.250 nan 0.000 0.528 106 N N 0.588 119.269 118.700 -0.031 0.000 2.727 106 N HA -0.164 4.576 4.740 -0.001 0.000 0.251 106 N C -1.661 173.898 175.510 0.081 0.000 1.040 106 N CA 0.737 53.738 53.050 -0.082 0.000 0.712 106 N CB -1.218 37.326 38.487 0.095 0.000 0.912 106 N HN 0.232 nan 8.380 nan 0.000 0.545 107 W N 0.819 122.027 121.300 -0.153 0.000 2.332 107 W HA 0.476 5.136 4.660 -0.001 0.000 0.306 107 W C 0.494 176.974 176.519 -0.064 0.000 1.149 107 W CA -0.505 56.831 57.345 -0.015 0.000 1.271 107 W CB -0.273 29.202 29.460 0.026 0.000 1.243 107 W HN 0.013 nan 8.180 nan 0.000 0.459 108 F N 1.426 121.512 119.950 0.227 0.000 2.450 108 F HA 0.481 5.008 4.527 -0.001 0.000 0.328 108 F C 0.437 176.340 175.800 0.171 0.000 1.068 108 F CA -1.278 56.830 58.000 0.181 0.000 1.007 108 F CB 0.519 39.562 39.000 0.072 0.000 1.251 108 F HN -0.281 nan 8.300 nan 0.000 0.492 109 V N 1.324 121.474 119.914 0.393 0.000 2.530 109 V HA 0.642 4.761 4.120 -0.001 0.000 0.282 109 V C 0.323 176.621 176.094 0.340 0.000 1.048 109 V CA -0.019 62.399 62.300 0.197 0.000 0.997 109 V CB 0.595 32.356 31.823 -0.103 0.000 0.987 109 V HN 0.876 nan 8.190 nan 0.000 0.477 110 G N 4.530 113.472 108.800 0.237 0.000 2.742 110 G HA2 0.636 4.596 3.960 -0.001 0.000 0.296 110 G HA3 0.636 4.596 3.960 -0.001 0.000 0.296 110 G C -1.728 173.214 174.900 0.070 0.000 1.436 110 G CA -0.688 44.515 45.100 0.171 0.000 0.928 110 G HN 0.570 nan 8.290 nan 0.000 0.520 111 L N 1.210 122.414 121.223 -0.032 0.000 2.346 111 L HA 0.517 4.856 4.340 -0.001 0.000 0.276 111 L C 0.349 177.118 176.870 -0.168 0.000 1.006 111 L CA -0.941 53.840 54.840 -0.098 0.000 0.817 111 L CB 2.340 44.340 42.059 -0.098 0.000 1.272 111 L HN 0.407 nan 8.230 nan 0.000 0.421 112 K N 1.413 121.714 120.400 -0.165 0.000 2.102 112 K HA 0.239 4.558 4.320 -0.001 0.000 0.244 112 K C 0.677 177.186 176.600 -0.151 0.000 1.021 112 K CA -0.559 55.638 56.287 -0.150 0.000 0.913 112 K CB 1.067 33.493 32.500 -0.124 0.000 1.062 112 K HN 0.406 nan 8.250 nan 0.000 0.485 113 K N 0.893 121.238 120.400 -0.092 0.000 2.211 113 K HA -0.166 4.153 4.320 -0.001 0.000 0.204 113 K C 1.149 177.778 176.600 0.049 0.000 1.047 113 K CA 1.632 57.910 56.287 -0.014 0.000 0.935 113 K CB -0.178 32.308 32.500 -0.025 0.000 0.728 113 K HN 0.503 nan 8.250 nan 0.000 0.452 114 N N -0.346 118.322 118.700 -0.054 0.000 2.383 114 N HA 0.017 4.756 4.740 -0.001 0.000 0.192 114 N C 0.883 176.265 175.510 -0.214 0.000 1.141 114 N CA 0.785 53.806 53.050 -0.048 0.000 0.851 114 N CB 0.555 39.016 38.487 -0.044 0.000 0.976 114 N HN 0.203 nan 8.380 nan 0.000 0.465 115 G N -0.587 107.867 108.800 -0.577 0.000 2.176 115 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.253 115 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.253 115 G C 0.054 174.720 174.900 -0.389 0.000 0.979 115 G CA 0.448 44.979 45.100 -0.949 0.000 0.641 115 G HN 0.876 nan 8.290 nan 0.000 0.530 116 S N -0.824 114.734 115.700 -0.237 0.000 2.610 116 S HA 0.657 5.127 4.470 -0.001 0.000 0.273 116 S C 0.718 175.248 174.600 -0.117 0.000 1.274 116 S CA -0.207 57.911 58.200 -0.136 0.000 1.023 116 S CB 1.853 64.996 63.200 -0.096 0.000 0.962 116 S HN 0.780 nan 8.310 nan 0.000 0.523 117 C N 2.419 121.675 119.300 -0.074 0.000 2.657 117 C HA 0.405 4.864 4.460 -0.001 0.000 0.404 117 C C 1.004 175.960 174.990 -0.057 0.000 1.291 117 C CA -0.603 58.386 59.018 -0.048 0.000 2.218 117 C CB -0.331 27.397 27.740 -0.020 0.000 2.687 117 C HN 0.822 nan 8.230 nan 0.000 0.634 118 K N 1.210 121.579 120.400 -0.051 0.000 2.118 118 K HA 0.375 4.695 4.320 -0.001 0.000 0.267 118 K C 0.076 176.625 176.600 -0.085 0.000 0.991 118 K CA -0.389 55.854 56.287 -0.074 0.000 0.916 118 K CB 0.901 33.352 32.500 -0.082 0.000 1.041 118 K HN 0.590 nan 8.250 nan 0.000 0.455 119 R N 0.680 121.103 120.500 -0.129 0.000 2.441 119 R HA 0.061 4.401 4.340 -0.001 0.000 0.284 119 R C 1.306 177.413 176.300 -0.322 0.000 1.070 119 R CA 0.237 56.214 56.100 -0.205 0.000 1.047 119 R CB 0.756 30.930 30.300 -0.211 0.000 1.016 119 R HN 0.885 nan 8.270 nan 0.000 0.477 120 G N 4.729 113.222 108.800 -0.512 0.000 2.732 120 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.222 120 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.222 120 G C -1.035 173.314 174.900 -0.919 0.000 1.203 120 G CA 0.732 45.340 45.100 -0.820 0.000 0.780 120 G HN 0.604 nan 8.290 nan 0.000 0.621 121 P HA -0.053 nan 4.420 nan 0.000 0.223 121 P C 1.636 178.865 177.300 -0.118 0.000 1.144 121 P CA 0.851 63.710 63.100 -0.403 0.000 0.783 121 P CB 0.096 31.643 31.700 -0.255 0.000 0.771 122 R N -1.114 119.291 120.500 -0.159 0.000 2.317 122 R HA 0.134 4.473 4.340 -0.001 0.000 0.208 122 R C 1.041 177.310 176.300 -0.052 0.000 0.914 122 R CA 0.512 56.576 56.100 -0.059 0.000 1.060 122 R CB -1.351 28.896 30.300 -0.089 0.000 1.015 122 R HN 0.299 nan 8.270 nan 0.000 0.498 123 T N -0.291 114.243 114.554 -0.034 0.000 2.927 123 T HA 0.545 4.895 4.350 -0.001 0.000 0.281 123 T C -0.193 174.547 174.700 0.068 0.000 0.998 123 T CA -0.603 61.458 62.100 -0.066 0.000 1.019 123 T CB 1.449 70.379 68.868 0.102 0.000 1.061 123 T HN 0.506 nan 8.240 nan 0.000 0.518 124 H N -2.521 116.541 119.070 -0.013 0.000 3.005 124 H HA 0.375 4.931 4.556 -0.001 0.000 0.311 124 H C -1.944 173.262 175.328 -0.204 0.000 1.366 124 H CA -1.245 54.831 56.048 0.047 0.000 1.210 124 H CB -0.564 29.269 29.762 0.119 0.000 1.894 124 H HN 0.561 nan 8.280 nan 0.000 0.520 125 Y N 1.031 121.446 120.300 0.191 0.000 2.712 125 Y HA 0.291 4.840 4.550 -0.001 0.000 0.333 125 Y C 1.955 177.922 175.900 0.112 0.000 1.225 125 Y CA 2.552 60.675 58.100 0.038 0.000 1.499 125 Y CB 0.434 38.999 38.460 0.175 0.000 1.288 125 Y HN 1.195 nan 8.280 nan 0.000 0.575 126 G N 1.612 110.510 108.800 0.163 0.000 2.218 126 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.216 126 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.216 126 G C 0.043 174.939 174.900 -0.008 0.000 0.994 126 G CA -0.280 44.884 45.100 0.106 0.000 0.637 126 G HN 0.545 nan 8.290 nan 0.000 0.505 127 Q N 0.105 119.814 119.800 -0.151 0.000 2.260 127 Q HA 0.548 4.887 4.340 -0.001 0.000 0.242 127 Q C 0.850 176.686 176.000 -0.273 0.000 0.932 127 Q CA -0.699 54.958 55.803 -0.244 0.000 0.891 127 Q CB 0.942 29.428 28.738 -0.419 0.000 1.222 127 Q HN 0.022 nan 8.270 nan 0.000 0.453 128 K N 0.786 121.032 120.400 -0.256 0.000 2.305 128 K HA 0.012 4.332 4.320 -0.001 0.000 0.199 128 K C 1.684 178.059 176.600 -0.375 0.000 1.047 128 K CA 0.818 56.917 56.287 -0.314 0.000 0.976 128 K CB -0.333 32.019 32.500 -0.247 0.000 0.765 128 K HN 0.671 nan 8.250 nan 0.000 0.474 129 A N 2.047 124.670 122.820 -0.328 0.000 2.024 129 A HA -0.136 4.183 4.320 -0.001 0.000 0.220 129 A C 2.027 179.382 177.584 -0.381 0.000 1.164 129 A CA 1.484 53.322 52.037 -0.330 0.000 0.643 129 A CB -0.759 18.092 19.000 -0.249 0.000 0.806 129 A HN 0.465 nan 8.150 nan 0.000 0.451 130 I N -3.259 117.088 120.570 -0.370 0.000 3.793 130 I HA 0.298 4.468 4.170 -0.001 0.000 0.315 130 I C -0.221 175.765 176.117 -0.219 0.000 1.275 130 I CA -0.182 60.971 61.300 -0.245 0.000 1.214 130 I CB -0.070 37.654 38.000 -0.460 0.000 1.018 130 I HN -0.002 nan 8.210 nan 0.000 0.439 131 L N 2.084 123.028 121.223 -0.465 0.000 2.265 131 L HA 0.463 4.802 4.340 -0.001 0.000 0.288 131 L C -0.930 175.656 176.870 -0.473 0.000 1.058 131 L CA -0.196 54.398 54.840 -0.409 0.000 0.809 131 L CB 0.561 42.143 42.059 -0.794 0.000 1.179 131 L HN 0.015 nan 8.230 nan 0.000 0.429 132 F N 3.428 123.447 119.950 0.116 0.000 2.579 132 F HA 0.600 5.127 4.527 -0.001 0.000 0.324 132 F C -0.361 175.610 175.800 0.285 0.000 1.058 132 F CA -0.850 57.268 58.000 0.198 0.000 0.944 132 F CB 1.870 41.018 39.000 0.246 0.000 1.245 132 F HN 0.132 nan 8.300 nan 0.000 0.477 133 L N 4.273 125.787 121.223 0.484 0.000 2.376 133 L HA 0.512 4.851 4.340 -0.001 0.000 0.275 133 L C -2.523 174.532 176.870 0.309 0.000 0.987 133 L CA -2.567 52.460 54.840 0.313 0.000 0.828 133 L CB 1.999 44.228 42.059 0.284 0.000 1.249 133 L HN 0.221 nan 8.230 nan 0.000 0.409 134 P HA 0.297 nan 4.420 nan 0.000 0.286 134 P C -1.116 176.260 177.300 0.126 0.000 1.321 134 P CA -0.230 62.977 63.100 0.178 0.000 0.790 134 P CB 0.663 32.447 31.700 0.140 0.000 0.897 135 L N 5.921 127.233 121.223 0.150 0.000 2.330 135 L HA 0.572 4.911 4.340 -0.001 0.000 0.271 135 L C -2.294 174.613 176.870 0.061 0.000 1.013 135 L CA -3.055 51.844 54.840 0.098 0.000 0.816 135 L CB 1.502 43.639 42.059 0.130 0.000 1.287 135 L HN 0.098 nan 8.230 nan 0.000 0.435 136 P HA 0.061 nan 4.420 nan 0.000 0.269 136 P C -0.444 176.850 177.300 -0.010 0.000 1.215 136 P CA -0.349 62.755 63.100 0.007 0.000 0.780 136 P CB 0.744 32.443 31.700 -0.002 0.000 0.898 137 V N 0.000 119.900 119.914 -0.024 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 137 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556