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 2ntd_1_C DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSVKRG PRTHYGQKAI LFLCLPV 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 0.000 175.827 175.800 0.046 0.000 0.967 1 F CA 0.000 58.027 58.000 0.045 0.000 1.383 1 F CB 0.000 39.020 39.000 0.033 0.000 1.145 2 N N 2.403 121.111 118.700 0.013 0.000 2.422 2 N HA 0.665 5.405 4.740 -0.000 0.000 0.264 2 N C -0.995 174.447 175.510 -0.113 0.000 1.063 2 N CA 0.045 53.083 53.050 -0.020 0.000 0.959 2 N CB 1.179 39.681 38.487 0.025 0.000 1.087 2 N HN 0.203 nan 8.380 nan 0.000 0.483 3 L N 2.846 123.980 121.223 -0.148 0.000 2.354 3 L HA 0.674 5.013 4.340 -0.000 0.000 0.269 3 L C -2.055 174.770 176.870 -0.075 0.000 1.005 3 L CA -2.067 52.675 54.840 -0.163 0.000 0.819 3 L CB 1.785 43.683 42.059 -0.269 0.000 1.311 3 L HN 0.357 nan 8.230 nan 0.000 0.423 4 P HA 0.304 nan 4.420 nan 0.000 0.276 4 P C -2.605 174.653 177.300 -0.069 0.000 1.244 4 P CA -1.190 61.886 63.100 -0.041 0.000 0.801 4 P CB 0.017 31.701 31.700 -0.027 0.000 1.006 5 P HA 0.065 nan 4.420 nan 0.000 0.272 5 P C 0.400 177.605 177.300 -0.158 0.000 1.254 5 P CA 0.018 63.069 63.100 -0.082 0.000 0.795 5 P CB 0.000 31.664 31.700 -0.060 0.000 1.022 6 G N 0.562 109.267 108.800 -0.159 0.000 2.305 6 G HA2 0.051 4.011 3.960 -0.000 0.000 0.243 6 G HA3 0.051 4.011 3.960 -0.000 0.000 0.243 6 G C 0.252 174.958 174.900 -0.324 0.000 1.288 6 G CA 0.048 44.981 45.100 -0.278 0.000 0.901 6 G HN 0.603 nan 8.290 nan 0.000 0.516 7 N N 0.798 119.144 118.700 -0.590 0.000 2.550 7 N HA 0.125 4.865 4.740 -0.000 0.000 0.277 7 N C -0.390 174.962 175.510 -0.264 0.000 1.595 7 N CA -0.428 52.421 53.050 -0.335 0.000 0.888 7 N CB 0.344 38.701 38.487 -0.218 0.000 1.424 7 N HN 0.476 nan 8.380 nan 0.000 0.501 8 Y N -0.300 120.023 120.300 0.039 0.000 2.444 8 Y HA 0.361 4.911 4.550 -0.001 0.000 0.249 8 Y C 1.853 177.770 175.900 0.028 0.000 1.134 8 Y CA -0.392 57.731 58.100 0.039 0.000 1.261 8 Y CB 0.397 38.885 38.460 0.047 0.000 1.143 8 Y HN -0.086 nan 8.280 nan 0.000 0.523 9 K N 1.911 122.384 120.400 0.122 0.000 2.059 9 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 9 K C 0.519 177.159 176.600 0.067 0.000 1.050 9 K CA 1.530 57.865 56.287 0.080 0.000 0.927 9 K CB -0.286 32.236 32.500 0.036 0.000 0.714 9 K HN 0.462 nan 8.250 nan 0.000 0.447 10 K N 0.369 120.802 120.400 0.056 0.000 2.444 10 K HA 0.396 4.716 4.320 -0.000 0.000 0.252 10 K C -2.865 173.761 176.600 0.043 0.000 0.993 10 K CA -2.118 54.193 56.287 0.039 0.000 0.847 10 K CB 1.725 34.235 32.500 0.018 0.000 1.340 10 K HN -0.244 nan 8.250 nan 0.000 0.446 11 P HA -0.027 nan 4.420 nan 0.000 0.265 11 P C -1.006 176.304 177.300 0.017 0.000 1.187 11 P CA 0.124 63.233 63.100 0.015 0.000 0.766 11 P CB 0.566 32.260 31.700 -0.010 0.000 0.820 12 K N 1.880 122.295 120.400 0.025 0.000 2.378 12 K HA 0.628 4.948 4.320 -0.000 0.000 0.244 12 K C -0.295 176.323 176.600 0.030 0.000 1.039 12 K CA -1.030 55.279 56.287 0.037 0.000 0.863 12 K CB 1.424 33.967 32.500 0.072 0.000 1.326 12 K HN 0.440 nan 8.250 nan 0.000 0.460 13 L N 1.814 123.077 121.223 0.066 0.000 2.356 13 L HA 0.387 4.727 4.340 -0.000 0.000 0.277 13 L C -0.870 176.152 176.870 0.254 0.000 0.996 13 L CA -1.158 53.744 54.840 0.102 0.000 0.822 13 L CB 1.367 43.428 42.059 0.004 0.000 1.256 13 L HN 0.201 nan 8.230 nan 0.000 0.413 14 L N 3.939 125.328 121.223 0.277 0.000 2.268 14 L HA 0.285 4.625 4.340 -0.000 0.000 0.289 14 L C -0.496 176.741 176.870 0.613 0.000 1.064 14 L CA 0.094 55.156 54.840 0.369 0.000 0.824 14 L CB 0.228 42.333 42.059 0.077 0.000 1.202 14 L HN 0.312 nan 8.230 nan 0.000 0.433 15 Y N 3.687 124.257 120.300 0.449 0.000 2.313 15 Y HA 0.336 4.885 4.550 -0.001 0.000 0.332 15 Y C -0.133 175.752 175.900 -0.025 0.000 1.071 15 Y CA -0.724 57.494 58.100 0.196 0.000 1.169 15 Y CB 1.221 39.768 38.460 0.144 0.000 1.192 15 Y HN 0.593 nan 8.280 nan 0.000 0.487 16 C N 7.168 125.914 119.300 -0.923 0.000 2.239 16 C HA 0.294 4.754 4.460 -0.000 0.000 0.323 16 C C 1.551 175.857 174.990 -1.141 0.000 1.205 16 C CA 0.223 58.540 59.018 -1.169 0.000 1.584 16 C CB -1.375 25.755 27.740 -1.016 0.000 2.201 16 C HN 1.071 nan 8.230 nan 0.000 0.475 17 S N 4.749 119.961 115.700 -0.814 0.000 2.400 17 S HA -0.210 4.260 4.470 -0.000 0.000 0.232 17 S C 1.743 176.111 174.600 -0.386 0.000 1.025 17 S CA 1.990 59.915 58.200 -0.459 0.000 0.993 17 S CB -0.535 62.540 63.200 -0.209 0.000 0.808 17 S HN 0.893 nan 8.310 nan 0.000 0.478 18 N N 2.798 121.238 118.700 -0.434 0.000 2.053 18 N HA -0.113 4.626 4.740 -0.000 0.000 0.200 18 N C 1.528 176.915 175.510 -0.205 0.000 1.041 18 N CA 2.473 55.344 53.050 -0.298 0.000 0.882 18 N CB -1.220 37.077 38.487 -0.317 0.000 1.080 18 N HN 0.547 nan 8.380 nan 0.000 0.481 19 G N -3.004 105.690 108.800 -0.177 0.000 3.324 19 G HA2 0.377 4.337 3.960 -0.000 0.000 0.251 19 G HA3 0.377 4.337 3.960 -0.000 0.000 0.251 19 G C 0.473 175.265 174.900 -0.179 0.000 1.072 19 G CA 0.297 45.369 45.100 -0.047 0.000 0.787 19 G HN 0.771 nan 8.290 nan 0.000 0.537 20 G N 0.316 108.890 108.800 -0.377 0.000 2.298 20 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.287 20 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.287 20 G C -0.157 174.359 174.900 -0.640 0.000 1.075 20 G CA 0.218 45.004 45.100 -0.523 0.000 0.960 20 G HN 0.715 nan 8.290 nan 0.000 0.502 21 H N -1.606 117.100 119.070 -0.605 0.000 2.651 21 H HA 0.749 5.305 4.556 -0.001 0.000 0.353 21 H C -0.395 174.646 175.328 -0.478 0.000 1.178 21 H CA -0.827 54.969 56.048 -0.421 0.000 1.224 21 H CB 0.984 30.623 29.762 -0.204 0.000 1.702 21 H HN 0.119 nan 8.280 nan 0.000 0.550 22 F N 1.194 121.270 119.950 0.210 0.000 2.427 22 F HA 0.208 4.735 4.527 -0.001 0.000 0.346 22 F C -0.182 175.717 175.800 0.166 0.000 1.120 22 F CA -0.939 57.183 58.000 0.203 0.000 1.033 22 F CB 0.818 39.923 39.000 0.176 0.000 1.126 22 F HN 0.251 nan 8.300 nan 0.000 0.462 23 L N 4.933 126.359 121.223 0.338 0.000 2.540 23 L HA 0.180 4.519 4.340 -0.000 0.000 0.276 23 L C 0.065 177.021 176.870 0.144 0.000 1.212 23 L CA 0.570 55.521 54.840 0.185 0.000 0.893 23 L CB 0.034 42.129 42.059 0.060 0.000 1.138 23 L HN 0.727 nan 8.230 nan 0.000 0.491 24 R N 5.288 125.849 120.500 0.100 0.000 2.621 24 R HA 0.632 4.971 4.340 -0.000 0.000 0.292 24 R C -1.465 174.858 176.300 0.038 0.000 0.969 24 R CA -0.681 55.473 56.100 0.091 0.000 0.887 24 R CB 1.106 31.478 30.300 0.120 0.000 1.180 24 R HN 0.733 nan 8.270 nan 0.000 0.450 25 I N 6.593 127.183 120.570 0.033 0.000 2.464 25 I HA 0.227 4.397 4.170 -0.000 0.000 0.277 25 I C -0.096 175.979 176.117 -0.070 0.000 1.040 25 I CA -0.657 60.638 61.300 -0.008 0.000 1.153 25 I CB 1.304 39.297 38.000 -0.011 0.000 1.274 25 I HN 0.437 nan 8.210 nan 0.000 0.469 26 L N 6.905 128.043 121.223 -0.142 0.000 2.473 26 L HA 0.159 4.498 4.340 -0.000 0.000 0.268 26 L C -1.237 175.469 176.870 -0.272 0.000 1.215 26 L CA -1.302 53.334 54.840 -0.340 0.000 0.823 26 L CB 0.026 41.961 42.059 -0.206 0.000 1.099 26 L HN 0.278 nan 8.230 nan 0.000 0.483 27 P HA -0.189 nan 4.420 nan 0.000 0.217 27 P C 0.617 177.882 177.300 -0.057 0.000 1.148 27 P CA 1.268 64.289 63.100 -0.131 0.000 0.828 27 P CB -0.016 31.631 31.700 -0.089 0.000 0.783 28 D N -1.918 118.445 120.400 -0.062 0.000 2.336 28 D HA 0.063 4.703 4.640 -0.000 0.000 0.229 28 D C 1.345 177.650 176.300 0.008 0.000 1.061 28 D CA 0.613 54.601 54.000 -0.020 0.000 0.875 28 D CB -1.038 39.749 40.800 -0.021 0.000 0.904 28 D HN 0.224 nan 8.370 nan 0.000 0.525 29 G N -0.790 108.017 108.800 0.012 0.000 2.157 29 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.248 29 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.248 29 G C 0.355 175.299 174.900 0.073 0.000 0.979 29 G CA 0.281 45.421 45.100 0.067 0.000 0.650 29 G HN 0.469 nan 8.290 nan 0.000 0.529 30 T N 0.530 115.098 114.554 0.023 0.000 2.897 30 T HA 0.534 4.884 4.350 -0.000 0.000 0.294 30 T C 0.277 174.985 174.700 0.014 0.000 1.004 30 T CA 0.092 62.205 62.100 0.022 0.000 1.106 30 T CB 2.214 71.080 68.868 -0.004 0.000 0.949 30 T HN 0.519 nan 8.240 nan 0.000 0.520 31 V N 4.569 124.498 119.914 0.025 0.000 2.540 31 V HA 0.651 4.770 4.120 -0.000 0.000 0.302 31 V C -0.434 175.663 176.094 0.005 0.000 1.035 31 V CA -0.760 61.548 62.300 0.012 0.000 0.873 31 V CB 1.882 33.714 31.823 0.015 0.000 0.992 31 V HN 1.101 nan 8.190 nan 0.000 0.428 32 D N 2.790 123.193 120.400 0.006 0.000 2.970 32 D HA 0.504 5.143 4.640 -0.000 0.000 0.344 32 D C -0.366 175.941 176.300 0.012 0.000 1.365 32 D CA -0.194 53.801 54.000 -0.007 0.000 0.910 32 D CB 1.557 42.351 40.800 -0.011 0.000 1.445 32 D HN 0.746 nan 8.370 nan 0.000 0.532 33 G N -1.535 107.250 108.800 -0.025 0.000 2.482 33 G HA2 0.563 4.522 3.960 -0.000 0.000 0.317 33 G HA3 0.563 4.522 3.960 -0.000 0.000 0.317 33 G C -1.290 173.715 174.900 0.175 0.000 1.241 33 G CA -0.469 44.649 45.100 0.030 0.000 0.967 33 G HN 0.551 nan 8.290 nan 0.000 0.482 34 T N -0.364 114.379 114.554 0.314 0.000 2.956 34 T HA 0.392 4.742 4.350 -0.000 0.000 0.312 34 T C 0.663 175.534 174.700 0.285 0.000 1.151 34 T CA -0.683 61.606 62.100 0.315 0.000 1.024 34 T CB 1.485 70.493 68.868 0.234 0.000 1.140 34 T HN 0.425 nan 8.240 nan 0.000 0.473 35 R N 1.472 122.057 120.500 0.142 0.000 2.297 35 R HA 0.116 4.456 4.340 -0.000 0.000 0.197 35 R C 0.150 176.622 176.300 0.287 0.000 0.943 35 R CA -0.191 55.948 56.100 0.066 0.000 1.038 35 R CB 0.171 30.408 30.300 -0.105 0.000 0.957 35 R HN 0.528 nan 8.270 nan 0.000 0.484 36 D N 2.008 122.563 120.400 0.260 0.000 2.398 36 D HA -0.033 4.607 4.640 -0.000 0.000 0.250 36 D C 0.840 177.243 176.300 0.172 0.000 1.287 36 D CA 0.145 54.257 54.000 0.188 0.000 0.992 36 D CB 0.430 41.304 40.800 0.123 0.000 1.071 36 D HN 0.010 nan 8.370 nan 0.000 0.514 37 R N 1.684 122.266 120.500 0.136 0.000 2.293 37 R HA -0.112 4.227 4.340 -0.000 0.000 0.219 37 R C 1.734 177.925 176.300 -0.182 0.000 1.091 37 R CA 1.235 57.217 56.100 -0.197 0.000 1.004 37 R CB 0.204 30.430 30.300 -0.123 0.000 0.865 37 R HN 0.345 nan 8.270 nan 0.000 0.469 38 S N -0.854 114.807 115.700 -0.065 0.000 2.524 38 S HA -0.026 4.443 4.470 -0.000 0.000 0.216 38 S C 0.481 175.047 174.600 -0.055 0.000 0.987 38 S CA -0.363 57.800 58.200 -0.062 0.000 0.909 38 S CB 0.078 63.260 63.200 -0.029 0.000 0.781 38 S HN 0.194 nan 8.310 nan 0.000 0.521 39 D N 1.993 122.375 120.400 -0.029 0.000 2.533 39 D HA -0.025 4.615 4.640 -0.000 0.000 0.236 39 D C 0.397 176.663 176.300 -0.056 0.000 1.137 39 D CA 0.502 54.502 54.000 -0.000 0.000 0.867 39 D CB 0.660 41.499 40.800 0.066 0.000 1.170 39 D HN 0.435 nan 8.370 nan 0.000 0.474 40 Q N 1.816 121.554 119.800 -0.104 0.000 2.415 40 Q HA -0.048 4.291 4.340 -0.000 0.000 0.206 40 Q C 0.292 176.065 176.000 -0.379 0.000 0.946 40 Q CA 0.435 56.094 55.803 -0.239 0.000 0.951 40 Q CB 0.228 28.791 28.738 -0.292 0.000 1.026 40 Q HN 0.546 nan 8.270 nan 0.000 0.510 41 H N -1.081 117.981 119.070 -0.014 0.000 2.674 41 H HA 0.148 4.704 4.556 -0.001 0.000 0.274 41 H C 1.191 176.516 175.328 -0.006 0.000 1.121 41 H CA -0.097 55.945 56.048 -0.010 0.000 1.132 41 H CB 0.581 30.345 29.762 0.003 0.000 1.606 41 H HN 0.255 nan 8.280 nan 0.000 0.558 42 I N -2.424 118.180 120.570 0.057 0.000 4.018 42 I HA 0.157 4.327 4.170 -0.000 0.000 0.337 42 I C 0.531 176.642 176.117 -0.011 0.000 1.327 42 I CA -0.086 61.242 61.300 0.048 0.000 1.100 42 I CB 0.332 38.363 38.000 0.052 0.000 1.025 42 I HN -0.021 nan 8.210 nan 0.000 0.396 43 Q N 3.102 122.876 119.800 -0.044 0.000 2.296 43 Q HA 0.464 4.804 4.340 -0.000 0.000 0.263 43 Q C -1.142 174.833 176.000 -0.042 0.000 1.026 43 Q CA -0.104 55.665 55.803 -0.057 0.000 0.912 43 Q CB 0.843 29.536 28.738 -0.075 0.000 1.198 43 Q HN 0.528 nan 8.270 nan 0.000 0.407 44 L N 2.718 123.920 121.223 -0.036 0.000 2.341 44 L HA 0.515 4.855 4.340 -0.000 0.000 0.267 44 L C -0.677 176.172 176.870 -0.034 0.000 1.009 44 L CA -1.111 53.700 54.840 -0.048 0.000 0.819 44 L CB 1.971 43.992 42.059 -0.064 0.000 1.323 44 L HN 0.514 nan 8.230 nan 0.000 0.425 45 Q N 1.921 121.692 119.800 -0.049 0.000 2.325 45 Q HA 0.592 4.931 4.340 -0.000 0.000 0.270 45 Q C -1.746 174.250 176.000 -0.006 0.000 1.020 45 Q CA -0.365 55.428 55.803 -0.017 0.000 0.785 45 Q CB 1.816 30.532 28.738 -0.036 0.000 1.259 45 Q HN 0.423 nan 8.270 nan 0.000 0.452 46 L N 2.549 123.810 121.223 0.064 0.000 2.309 46 L HA 0.714 5.054 4.340 -0.000 0.000 0.282 46 L C -0.286 176.532 176.870 -0.087 0.000 1.036 46 L CA 0.060 54.932 54.840 0.053 0.000 0.806 46 L CB 1.848 44.038 42.059 0.217 0.000 1.220 46 L HN 0.846 nan 8.230 nan 0.000 0.429 47 S N 1.316 116.901 115.700 -0.192 0.000 2.634 47 S HA 0.957 5.427 4.470 -0.000 0.000 0.296 47 S C -0.690 173.626 174.600 -0.472 0.000 1.104 47 S CA -0.802 57.225 58.200 -0.289 0.000 0.920 47 S CB 1.956 65.156 63.200 0.000 0.000 1.111 47 S HN 0.727 nan 8.310 nan 0.000 0.493 48 A N 0.557 123.113 122.820 -0.441 0.000 2.303 48 A HA 0.705 5.024 4.320 -0.000 0.000 0.320 48 A C 0.512 178.007 177.584 -0.148 0.000 1.192 48 A CA -0.549 51.295 52.037 -0.321 0.000 0.821 48 A CB 1.094 19.952 19.000 -0.236 0.000 1.188 48 A HN 0.913 nan 8.150 nan 0.000 0.492 49 E N 1.752 121.847 120.200 -0.175 0.000 2.035 49 E HA 0.153 4.503 4.350 -0.000 0.000 0.191 49 E C 0.444 177.004 176.600 -0.067 0.000 0.966 49 E CA 1.453 57.767 56.400 -0.142 0.000 0.823 49 E CB 0.210 29.744 29.700 -0.278 0.000 0.791 49 E HN 0.586 nan 8.360 nan 0.000 0.459 50 S N -0.777 114.889 115.700 -0.057 0.000 2.677 50 S HA 0.464 4.934 4.470 -0.000 0.000 0.304 50 S C -0.994 173.637 174.600 0.051 0.000 1.108 50 S CA -0.834 57.369 58.200 0.005 0.000 0.944 50 S CB 1.941 65.145 63.200 0.007 0.000 1.127 50 S HN 0.081 nan 8.310 nan 0.000 0.511 51 V N 2.261 122.241 119.914 0.110 0.000 2.509 51 V HA 0.327 4.447 4.120 -0.000 0.000 0.297 51 V C 1.485 177.697 176.094 0.196 0.000 1.014 51 V CA 1.628 64.032 62.300 0.173 0.000 1.127 51 V CB -0.403 31.574 31.823 0.256 0.000 0.925 51 V HN 1.315 nan 8.190 nan 0.000 0.480 52 G N 3.956 112.801 108.800 0.076 0.000 2.217 52 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.246 52 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.246 52 G C 0.037 174.962 174.900 0.041 0.000 0.990 52 G CA 0.183 45.269 45.100 -0.024 0.000 0.627 52 G HN 0.653 nan 8.290 nan 0.000 0.522 53 E N -0.078 120.148 120.200 0.043 0.000 2.191 53 E HA 0.628 4.977 4.350 -0.000 0.000 0.274 53 E C 0.160 176.731 176.600 -0.048 0.000 0.948 53 E CA -0.267 56.130 56.400 -0.004 0.000 0.802 53 E CB 2.591 32.254 29.700 -0.062 0.000 1.137 53 E HN 0.846 nan 8.360 nan 0.000 0.397 54 V N -0.481 119.418 119.914 -0.025 0.000 3.206 54 V HA 0.543 4.663 4.120 -0.000 0.000 0.305 54 V C -1.607 174.482 176.094 -0.008 0.000 1.257 54 V CA -0.980 61.288 62.300 -0.053 0.000 1.057 54 V CB 1.315 33.191 31.823 0.090 0.000 1.075 54 V HN 0.523 nan 8.190 nan 0.000 0.443 55 Y N 0.803 121.150 120.300 0.077 0.000 2.429 55 Y HA 0.775 5.324 4.550 -0.000 0.000 0.342 55 Y C -0.042 175.893 175.900 0.058 0.000 1.004 55 Y CA -1.652 56.540 58.100 0.153 0.000 1.075 55 Y CB 2.093 40.676 38.460 0.206 0.000 1.214 55 Y HN 0.597 nan 8.280 nan 0.000 0.455 56 I N 4.029 124.739 120.570 0.234 0.000 2.464 56 I HA 0.297 4.467 4.170 -0.000 0.000 0.277 56 I C -0.389 175.678 176.117 -0.083 0.000 1.040 56 I CA -0.588 60.704 61.300 -0.014 0.000 1.153 56 I CB 0.808 38.693 38.000 -0.192 0.000 1.274 56 I HN 0.336 nan 8.210 nan 0.000 0.469 57 K N 4.054 124.350 120.400 -0.172 0.000 2.159 57 K HA 0.395 4.715 4.320 -0.000 0.000 0.266 57 K C -0.035 176.442 176.600 -0.204 0.000 0.975 57 K CA -0.361 55.728 56.287 -0.330 0.000 0.865 57 K CB 1.810 33.978 32.500 -0.552 0.000 1.087 57 K HN 0.499 nan 8.250 nan 0.000 0.446 58 S N 2.090 117.684 115.700 -0.177 0.000 2.510 58 S HA -0.005 4.465 4.470 -0.000 0.000 0.279 58 S C 1.305 175.848 174.600 -0.096 0.000 1.284 58 S CA -0.039 58.107 58.200 -0.091 0.000 1.059 58 S CB 0.744 63.924 63.200 -0.034 0.000 0.901 58 S HN 0.736 nan 8.310 nan 0.000 0.491 59 T N 2.105 116.615 114.554 -0.073 0.000 2.904 59 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 59 T C 1.445 176.111 174.700 -0.058 0.000 1.059 59 T CA 1.135 63.193 62.100 -0.070 0.000 1.137 59 T CB -0.359 68.473 68.868 -0.060 0.000 0.879 59 T HN 0.657 nan 8.240 nan 0.000 0.467 60 E N 2.173 122.343 120.200 -0.050 0.000 2.008 60 E HA -0.092 4.257 4.350 -0.000 0.000 0.191 60 E C 2.393 178.995 176.600 0.003 0.000 0.986 60 E CA 2.226 58.596 56.400 -0.050 0.000 0.807 60 E CB -0.696 28.930 29.700 -0.122 0.000 0.766 60 E HN 0.705 nan 8.360 nan 0.000 0.450 61 T N -3.831 110.754 114.554 0.051 0.000 3.057 61 T HA 0.276 4.626 4.350 -0.000 0.000 0.254 61 T C 1.546 176.245 174.700 -0.002 0.000 1.094 61 T CA 0.686 62.817 62.100 0.050 0.000 1.088 61 T CB 0.165 69.082 68.868 0.081 0.000 0.934 61 T HN 0.413 nan 8.240 nan 0.000 0.497 62 G N 1.269 110.040 108.800 -0.049 0.000 2.179 62 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.260 62 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.260 62 G C -0.099 174.710 174.900 -0.152 0.000 0.977 62 G CA 0.143 45.178 45.100 -0.109 0.000 0.641 62 G HN 0.698 nan 8.290 nan 0.000 0.533 63 Q N -0.716 119.029 119.800 -0.090 0.000 2.394 63 Q HA 0.506 4.846 4.340 -0.000 0.000 0.248 63 Q C -0.535 175.385 176.000 -0.135 0.000 0.992 63 Q CA -0.142 55.638 55.803 -0.038 0.000 0.888 63 Q CB 0.694 29.439 28.738 0.011 0.000 1.257 63 Q HN 0.402 nan 8.270 nan 0.000 0.462 64 Y N 0.801 121.053 120.300 -0.080 0.000 2.320 64 Y HA 0.226 4.775 4.550 -0.000 0.000 0.334 64 Y C 0.074 175.916 175.900 -0.098 0.000 1.055 64 Y CA -0.807 57.236 58.100 -0.094 0.000 1.143 64 Y CB 0.759 39.133 38.460 -0.143 0.000 1.193 64 Y HN 0.511 nan 8.280 nan 0.000 0.477 65 L N 3.163 124.427 121.223 0.067 0.000 2.461 65 L HA 0.588 4.927 4.340 -0.000 0.000 0.272 65 L C -0.222 176.718 176.870 0.116 0.000 1.197 65 L CA 0.281 55.121 54.840 0.001 0.000 0.836 65 L CB 0.092 42.089 42.059 -0.103 0.000 1.105 65 L HN 0.756 nan 8.230 nan 0.000 0.477 66 A N 5.726 128.511 122.820 -0.057 0.000 2.605 66 A HA 0.622 4.941 4.320 -0.000 0.000 0.294 66 A C -1.326 176.247 177.584 -0.019 0.000 1.062 66 A CA -0.598 51.383 52.037 -0.092 0.000 0.682 66 A CB 1.113 19.778 19.000 -0.558 0.000 1.278 66 A HN 0.772 nan 8.150 nan 0.000 0.410 67 M N 2.558 122.292 119.600 0.223 0.000 2.190 67 M HA 0.447 4.927 4.480 -0.000 0.000 0.312 67 M C -0.738 175.837 176.300 0.458 0.000 0.990 67 M CA -0.562 54.961 55.300 0.372 0.000 0.927 67 M CB 1.022 33.884 32.600 0.436 0.000 1.571 67 M HN 0.951 nan 8.290 nan 0.000 0.427 68 D N 2.534 123.234 120.400 0.500 0.000 2.393 68 D HA 0.103 4.742 4.640 -0.000 0.000 0.246 68 D C 1.011 177.517 176.300 0.344 0.000 1.275 68 D CA 0.163 54.389 54.000 0.377 0.000 0.979 68 D CB 0.318 41.219 40.800 0.168 0.000 1.101 68 D HN 0.712 nan 8.370 nan 0.000 0.505 69 T N -3.444 111.276 114.554 0.277 0.000 2.929 69 T HA -0.140 4.209 4.350 -0.000 0.000 0.271 69 T C 0.826 175.665 174.700 0.231 0.000 1.085 69 T CA 0.977 63.247 62.100 0.283 0.000 1.125 69 T CB -0.276 68.718 68.868 0.210 0.000 0.874 69 T HN 0.377 nan 8.240 nan 0.000 0.494 70 D N 1.181 121.653 120.400 0.119 0.000 2.328 70 D HA 0.243 4.883 4.640 -0.000 0.000 0.226 70 D C 1.613 177.804 176.300 -0.183 0.000 1.066 70 D CA 0.706 54.715 54.000 0.014 0.000 0.861 70 D CB 0.041 40.839 40.800 -0.004 0.000 0.912 70 D HN 0.632 nan 8.370 nan 0.000 0.521 71 G N 0.785 109.468 108.800 -0.196 0.000 2.141 71 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.242 71 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.242 71 G C 0.042 174.850 174.900 -0.153 0.000 0.982 71 G CA -0.259 44.559 45.100 -0.470 0.000 0.662 71 G HN 0.208 nan 8.290 nan 0.000 0.527 72 L N 0.627 121.851 121.223 0.001 0.000 2.334 72 L HA 0.663 5.002 4.340 -0.000 0.000 0.277 72 L C 0.915 177.913 176.870 0.215 0.000 1.075 72 L CA -0.514 54.368 54.840 0.069 0.000 0.804 72 L CB 1.354 43.444 42.059 0.051 0.000 1.174 72 L HN 0.169 nan 8.230 nan 0.000 0.438 73 L N 4.239 125.567 121.223 0.175 0.000 2.375 73 L HA 0.468 4.808 4.340 -0.000 0.000 0.271 73 L C -0.766 176.265 176.870 0.268 0.000 1.107 73 L CA -0.509 54.446 54.840 0.191 0.000 0.806 73 L CB 0.933 43.042 42.059 0.082 0.000 1.146 73 L HN 0.652 nan 8.230 nan 0.000 0.447 74 Y N -0.218 120.129 120.300 0.079 0.000 2.750 74 Y HA 0.678 5.228 4.550 -0.001 0.000 0.335 74 Y C -0.439 175.504 175.900 0.070 0.000 1.252 74 Y CA -1.519 56.615 58.100 0.057 0.000 1.064 74 Y CB 1.042 39.534 38.460 0.053 0.000 1.321 74 Y HN 0.452 nan 8.280 nan 0.000 0.451 75 G N 1.030 109.908 108.800 0.129 0.000 2.335 75 G HA2 0.459 4.419 3.960 -0.000 0.000 0.314 75 G HA3 0.459 4.419 3.960 -0.000 0.000 0.314 75 G C -1.107 173.883 174.900 0.150 0.000 1.129 75 G CA -0.508 44.618 45.100 0.042 0.000 0.912 75 G HN 0.687 nan 8.290 nan 0.000 0.443 76 S N 1.178 116.911 115.700 0.055 0.000 2.541 76 S HA 0.254 4.724 4.470 -0.000 0.000 0.283 76 S C 1.030 175.735 174.600 0.175 0.000 1.196 76 S CA -0.659 57.645 58.200 0.173 0.000 1.062 76 S CB 1.419 64.667 63.200 0.080 0.000 1.009 76 S HN 0.538 nan 8.310 nan 0.000 0.502 77 Q N 1.578 121.467 119.800 0.148 0.000 2.389 77 Q HA 0.094 4.434 4.340 -0.000 0.000 0.204 77 Q C 0.522 176.593 176.000 0.119 0.000 0.944 77 Q CA 0.616 56.495 55.803 0.126 0.000 0.908 77 Q CB 0.157 28.945 28.738 0.083 0.000 1.002 77 Q HN 0.867 nan 8.270 nan 0.000 0.493 78 T N -1.261 113.315 114.554 0.037 0.000 2.909 78 T HA 0.499 4.849 4.350 -0.000 0.000 0.299 78 T C -2.897 171.572 174.700 -0.386 0.000 1.073 78 T CA -2.096 59.930 62.100 -0.122 0.000 0.999 78 T CB 2.807 71.629 68.868 -0.076 0.000 1.098 78 T HN -0.182 nan 8.240 nan 0.000 0.477 79 P HA 0.309 nan 4.420 nan 0.000 0.276 79 P C -1.164 175.922 177.300 -0.357 0.000 1.230 79 P CA -0.213 62.311 63.100 -0.959 0.000 0.776 79 P CB 0.568 31.467 31.700 -1.335 0.000 0.888 80 N N 0.145 118.733 118.700 -0.187 0.000 2.853 80 N HA 0.073 4.813 4.740 -0.000 0.000 0.258 80 N C 0.745 176.246 175.510 -0.016 0.000 1.444 80 N CA -0.876 52.135 53.050 -0.064 0.000 0.837 80 N CB 0.233 38.704 38.487 -0.027 0.000 1.489 80 N HN 0.355 nan 8.380 nan 0.000 0.529 81 E N -0.299 119.886 120.200 -0.026 0.000 2.396 81 E HA -0.231 4.118 4.350 -0.000 0.000 0.200 81 E C -0.197 176.348 176.600 -0.092 0.000 1.023 81 E CA 1.287 57.651 56.400 -0.058 0.000 0.857 81 E CB -0.170 29.484 29.700 -0.076 0.000 0.775 81 E HN 0.748 nan 8.360 nan 0.000 0.525 82 E N -0.590 119.584 120.200 -0.043 0.000 2.479 82 E HA 0.040 4.389 4.350 -0.000 0.000 0.193 82 E C 1.377 177.905 176.600 -0.120 0.000 1.049 82 E CA 0.190 56.560 56.400 -0.049 0.000 0.870 82 E CB 0.216 29.986 29.700 0.117 0.000 0.944 82 E HN 0.326 nan 8.360 nan 0.000 0.492 83 C N 0.672 119.946 119.300 -0.044 0.000 2.780 83 C HA 0.228 4.688 4.460 -0.000 0.000 0.267 83 C C 1.092 176.172 174.990 0.150 0.000 1.266 83 C CA -0.468 58.620 59.018 0.116 0.000 1.709 83 C CB -0.515 27.333 27.740 0.181 0.000 1.975 83 C HN 0.267 nan 8.230 nan 0.000 0.582 84 L N 0.997 122.150 121.223 -0.116 0.000 2.371 84 L HA 0.400 4.739 4.340 -0.000 0.000 0.272 84 L C -0.668 175.942 176.870 -0.433 0.000 1.124 84 L CA 0.329 55.041 54.840 -0.213 0.000 0.816 84 L CB 0.505 42.414 42.059 -0.250 0.000 1.129 84 L HN 0.135 nan 8.230 nan 0.000 0.448 85 F N 2.335 122.291 119.950 0.010 0.000 2.565 85 F HA 0.437 4.964 4.527 -0.000 0.000 0.313 85 F C -0.329 175.508 175.800 0.061 0.000 1.091 85 F CA -0.610 57.433 58.000 0.073 0.000 0.915 85 F CB 1.706 40.809 39.000 0.171 0.000 1.208 85 F HN 0.133 nan 8.300 nan 0.000 0.453 86 L N 2.625 123.967 121.223 0.197 0.000 2.283 86 L HA 0.292 4.632 4.340 -0.000 0.000 0.287 86 L C 0.159 177.079 176.870 0.083 0.000 1.073 86 L CA -0.176 54.725 54.840 0.103 0.000 0.822 86 L CB 0.708 42.797 42.059 0.051 0.000 1.186 86 L HN 0.616 nan 8.230 nan 0.000 0.436 87 E N 5.431 125.656 120.200 0.041 0.000 2.052 87 E HA 0.221 4.570 4.350 -0.000 0.000 0.283 87 E C -0.741 175.765 176.600 -0.158 0.000 1.071 87 E CA -0.644 55.662 56.400 -0.156 0.000 0.851 87 E CB 0.484 30.198 29.700 0.023 0.000 1.066 87 E HN 0.425 nan 8.360 nan 0.000 0.396 88 R N 3.325 123.724 120.500 -0.169 0.000 2.803 88 R HA 0.393 4.733 4.340 -0.000 0.000 0.276 88 R C -0.639 175.647 176.300 -0.024 0.000 0.978 88 R CA -1.186 54.877 56.100 -0.062 0.000 0.939 88 R CB 1.210 31.546 30.300 0.059 0.000 1.179 88 R HN 0.493 nan 8.270 nan 0.000 0.472 89 L N 1.422 122.654 121.223 0.014 0.000 2.371 89 L HA 0.271 4.611 4.340 -0.000 0.000 0.272 89 L C -0.209 176.737 176.870 0.127 0.000 1.124 89 L CA 0.294 55.173 54.840 0.065 0.000 0.816 89 L CB 0.704 42.790 42.059 0.045 0.000 1.129 89 L HN 0.595 nan 8.230 nan 0.000 0.448 90 E N 2.605 122.910 120.200 0.175 0.000 2.292 90 E HA 0.345 4.695 4.350 -0.000 0.000 0.272 90 E C -0.769 175.956 176.600 0.209 0.000 0.881 90 E CA -0.262 56.258 56.400 0.200 0.000 0.754 90 E CB 1.062 30.899 29.700 0.228 0.000 1.201 90 E HN 0.592 nan 8.360 nan 0.000 0.425 91 E N 2.913 123.199 120.200 0.143 0.000 2.791 91 E HA -0.362 3.987 4.350 -0.000 0.000 0.271 91 E C -0.177 176.435 176.600 0.019 0.000 1.044 91 E CA 0.781 57.245 56.400 0.105 0.000 0.814 91 E CB -1.544 28.285 29.700 0.214 0.000 1.400 91 E HN 0.835 nan 8.360 nan 0.000 0.423 92 N N -2.405 116.303 118.700 0.014 0.000 2.927 92 N HA -0.264 4.476 4.740 -0.000 0.000 0.215 92 N C 0.610 176.142 175.510 0.037 0.000 0.868 92 N CA 2.234 55.252 53.050 -0.054 0.000 1.075 92 N CB -0.968 37.388 38.487 -0.220 0.000 0.989 92 N HN 0.637 nan 8.380 nan 0.000 0.609 93 H N -3.174 115.852 119.070 -0.073 0.000 3.535 93 H HA 0.237 4.793 4.556 -0.001 0.000 0.260 93 H C -0.367 174.862 175.328 -0.166 0.000 1.173 93 H CA -0.314 55.647 56.048 -0.145 0.000 1.168 93 H CB 0.729 30.356 29.762 -0.225 0.000 1.568 93 H HN 0.122 nan 8.280 nan 0.000 0.602 94 Y N 0.991 121.386 120.300 0.159 0.000 2.392 94 Y HA 0.190 4.740 4.550 -0.001 0.000 0.323 94 Y C 0.234 176.201 175.900 0.110 0.000 1.291 94 Y CA -0.957 57.219 58.100 0.127 0.000 1.345 94 Y CB 0.846 39.365 38.460 0.099 0.000 1.320 94 Y HN 0.043 nan 8.280 nan 0.000 0.518 95 N N -0.021 118.898 118.700 0.366 0.000 2.321 95 N HA 0.382 5.122 4.740 -0.000 0.000 0.299 95 N C -1.165 174.431 175.510 0.142 0.000 1.048 95 N CA -0.645 52.508 53.050 0.171 0.000 0.836 95 N CB 1.782 40.394 38.487 0.209 0.000 1.269 95 N HN 0.572 nan 8.380 nan 0.000 0.486 96 T N -1.425 113.080 114.554 -0.082 0.000 2.908 96 T HA 0.634 4.984 4.350 -0.000 0.000 0.290 96 T C -1.200 173.296 174.700 -0.340 0.000 1.034 96 T CA -0.579 61.548 62.100 0.045 0.000 1.010 96 T CB 0.967 69.987 68.868 0.253 0.000 1.068 96 T HN 0.276 nan 8.240 nan 0.000 0.481 97 Y N 0.869 121.312 120.300 0.237 0.000 2.327 97 Y HA 0.549 5.099 4.550 -0.001 0.000 0.325 97 Y C -0.110 175.944 175.900 0.257 0.000 0.999 97 Y CA -1.171 57.016 58.100 0.145 0.000 1.195 97 Y CB 1.180 39.545 38.460 -0.159 0.000 1.132 97 Y HN 0.589 nan 8.280 nan 0.000 0.455 98 I N 1.923 122.658 120.570 0.276 0.000 2.385 98 I HA 0.259 4.429 4.170 -0.000 0.000 0.294 98 I C 0.472 176.731 176.117 0.237 0.000 0.988 98 I CA -0.865 60.466 61.300 0.052 0.000 1.265 98 I CB 1.674 39.528 38.000 -0.243 0.000 1.388 98 I HN 0.490 nan 8.210 nan 0.000 0.480 99 S N 5.244 121.045 115.700 0.168 0.000 2.498 99 S HA 0.008 4.477 4.470 -0.000 0.000 0.281 99 S C 1.126 175.619 174.600 -0.177 0.000 1.265 99 S CA -0.184 57.971 58.200 -0.074 0.000 1.071 99 S CB 0.433 63.749 63.200 0.193 0.000 0.894 99 S HN 0.766 nan 8.310 nan 0.000 0.491 100 K N 4.407 124.626 120.400 -0.302 0.000 2.057 100 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 100 K C 2.069 178.514 176.600 -0.259 0.000 1.050 100 K CA 1.345 57.499 56.287 -0.221 0.000 0.935 100 K CB -0.215 32.159 32.500 -0.210 0.000 0.715 100 K HN 0.723 nan 8.250 nan 0.000 0.439 101 K N -0.341 119.846 120.400 -0.355 0.000 2.147 101 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 101 K C 0.668 176.862 176.600 -0.675 0.000 1.049 101 K CA 1.311 57.298 56.287 -0.500 0.000 0.936 101 K CB 0.069 32.208 32.500 -0.603 0.000 0.722 101 K HN 0.351 nan 8.250 nan 0.000 0.446 102 H N -1.165 117.743 119.070 -0.268 0.000 2.475 102 H HA 0.253 4.808 4.556 -0.000 0.000 0.276 102 H C 1.057 176.155 175.328 -0.383 0.000 1.126 102 H CA 0.376 56.147 56.048 -0.462 0.000 1.023 102 H CB 0.836 30.115 29.762 -0.805 0.000 1.669 102 H HN 0.238 nan 8.280 nan 0.000 0.573 103 A N 1.112 123.813 122.820 -0.197 0.000 2.032 103 A HA -0.240 4.079 4.320 -0.000 0.000 0.221 103 A C 2.263 179.766 177.584 -0.136 0.000 1.165 103 A CA 1.952 53.894 52.037 -0.157 0.000 0.645 103 A CB -0.222 18.709 19.000 -0.116 0.000 0.807 103 A HN 0.479 nan 8.150 nan 0.000 0.453 104 E N -0.051 120.062 120.200 -0.145 0.000 2.208 104 E HA -0.110 4.239 4.350 -0.000 0.000 0.193 104 E C 1.536 178.075 176.600 -0.102 0.000 0.988 104 E CA 1.061 57.402 56.400 -0.099 0.000 0.828 104 E CB -0.052 29.590 29.700 -0.097 0.000 0.763 104 E HN 0.620 nan 8.360 nan 0.000 0.478 105 K N 0.247 120.516 120.400 -0.219 0.000 2.444 105 K HA 0.066 4.386 4.320 -0.000 0.000 0.193 105 K C -0.139 176.452 176.600 -0.015 0.000 1.024 105 K CA 0.280 56.434 56.287 -0.222 0.000 1.077 105 K CB 0.148 32.227 32.500 -0.700 0.000 0.833 105 K HN 0.041 nan 8.250 nan 0.000 0.517 106 N N 0.648 119.316 118.700 -0.053 0.000 2.708 106 N HA -0.150 4.589 4.740 -0.000 0.000 0.255 106 N C -1.705 173.906 175.510 0.167 0.000 1.046 106 N CA 0.700 53.720 53.050 -0.050 0.000 0.715 106 N CB -1.166 37.418 38.487 0.161 0.000 0.895 106 N HN 0.240 nan 8.380 nan 0.000 0.545 107 W N 1.087 122.280 121.300 -0.179 0.000 2.316 107 W HA 0.523 5.182 4.660 -0.000 0.000 0.308 107 W C 0.313 176.782 176.519 -0.084 0.000 1.106 107 W CA -0.614 56.723 57.345 -0.013 0.000 1.262 107 W CB -0.144 29.339 29.460 0.037 0.000 1.233 107 W HN 0.021 nan 8.180 nan 0.000 0.447 108 F N 1.068 121.158 119.950 0.233 0.000 2.509 108 F HA 0.556 5.083 4.527 -0.000 0.000 0.334 108 F C 0.304 176.206 175.800 0.169 0.000 1.060 108 F CA -1.542 56.568 58.000 0.183 0.000 0.997 108 F CB 0.377 39.419 39.000 0.070 0.000 1.271 108 F HN -0.296 nan 8.300 nan 0.000 0.488 109 V N 1.257 121.392 119.914 0.368 0.000 2.432 109 V HA 0.666 4.786 4.120 -0.000 0.000 0.271 109 V C 0.293 176.548 176.094 0.269 0.000 1.046 109 V CA -0.219 62.167 62.300 0.144 0.000 0.945 109 V CB 0.405 32.118 31.823 -0.183 0.000 0.992 109 V HN 0.864 nan 8.190 nan 0.000 0.471 110 G N 4.456 113.378 108.800 0.203 0.000 2.659 110 G HA2 0.739 4.699 3.960 -0.000 0.000 0.296 110 G HA3 0.739 4.699 3.960 -0.000 0.000 0.296 110 G C -1.641 173.320 174.900 0.102 0.000 1.369 110 G CA -0.697 44.520 45.100 0.194 0.000 0.937 110 G HN 0.555 nan 8.290 nan 0.000 0.485 111 L N 1.131 122.361 121.223 0.012 0.000 2.381 111 L HA 0.453 4.792 4.340 -0.000 0.000 0.274 111 L C 0.214 176.983 176.870 -0.167 0.000 0.988 111 L CA -0.922 53.868 54.840 -0.083 0.000 0.824 111 L CB 2.387 44.388 42.059 -0.097 0.000 1.263 111 L HN 0.451 nan 8.230 nan 0.000 0.410 112 K N 1.732 122.031 120.400 -0.167 0.000 2.120 112 K HA 0.211 4.531 4.320 -0.000 0.000 0.245 112 K C 0.641 177.135 176.600 -0.177 0.000 1.024 112 K CA -0.546 55.647 56.287 -0.157 0.000 0.906 112 K CB 0.943 33.367 32.500 -0.127 0.000 1.051 112 K HN 0.426 nan 8.250 nan 0.000 0.491 113 K N 1.077 121.409 120.400 -0.114 0.000 2.360 113 K HA -0.144 4.175 4.320 -0.000 0.000 0.201 113 K C 1.181 177.785 176.600 0.007 0.000 1.046 113 K CA 1.327 57.586 56.287 -0.046 0.000 0.945 113 K CB -0.146 32.332 32.500 -0.038 0.000 0.750 113 K HN 0.513 nan 8.250 nan 0.000 0.464 114 N N -0.504 118.139 118.700 -0.094 0.000 2.336 114 N HA 0.004 4.744 4.740 -0.000 0.000 0.189 114 N C 0.998 176.350 175.510 -0.263 0.000 1.113 114 N CA 0.888 53.889 53.050 -0.082 0.000 0.858 114 N CB 0.703 39.152 38.487 -0.063 0.000 0.970 114 N HN 0.195 nan 8.380 nan 0.000 0.471 115 G N -0.212 108.183 108.800 -0.674 0.000 2.195 115 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.246 115 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.246 115 G C 0.031 174.709 174.900 -0.371 0.000 0.984 115 G CA 0.392 44.936 45.100 -0.926 0.000 0.633 115 G HN 0.878 nan 8.290 nan 0.000 0.525 116 S N -0.145 115.414 115.700 -0.235 0.000 2.586 116 S HA 0.694 5.164 4.470 -0.000 0.000 0.274 116 S C 0.459 174.990 174.600 -0.115 0.000 1.281 116 S CA -0.187 57.934 58.200 -0.132 0.000 1.035 116 S CB 2.281 65.425 63.200 -0.093 0.000 0.962 116 S HN 1.046 nan 8.310 nan 0.000 0.512 117 V N 3.427 123.299 119.914 -0.070 0.000 2.637 117 V HA 0.180 4.300 4.120 -0.000 0.000 0.296 117 V C 0.775 176.839 176.094 -0.049 0.000 1.046 117 V CA -0.146 62.128 62.300 -0.043 0.000 1.066 117 V CB 0.326 32.139 31.823 -0.016 0.000 0.968 117 V HN 0.853 nan 8.190 nan 0.000 0.483 118 K N 3.483 123.856 120.400 -0.044 0.000 2.144 118 K HA 0.391 4.711 4.320 -0.000 0.000 0.270 118 K C 0.123 176.679 176.600 -0.072 0.000 1.005 118 K CA -0.624 55.626 56.287 -0.061 0.000 0.932 118 K CB 1.057 33.519 32.500 -0.064 0.000 1.021 118 K HN 0.539 nan 8.250 nan 0.000 0.462 119 R N 0.868 121.299 120.500 -0.114 0.000 2.438 119 R HA 0.033 4.372 4.340 -0.000 0.000 0.287 119 R C 1.317 177.431 176.300 -0.310 0.000 1.077 119 R CA 0.294 56.279 56.100 -0.193 0.000 1.034 119 R CB 0.670 30.851 30.300 -0.199 0.000 0.993 119 R HN 0.888 nan 8.270 nan 0.000 0.459 120 G N 4.950 113.451 108.800 -0.498 0.000 2.681 120 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.220 120 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.220 120 G C -1.035 173.273 174.900 -0.987 0.000 1.210 120 G CA 0.720 45.327 45.100 -0.822 0.000 0.783 120 G HN 0.606 nan 8.290 nan 0.000 0.609 121 P HA -0.064 nan 4.420 nan 0.000 0.221 121 P C 1.707 178.947 177.300 -0.099 0.000 1.145 121 P CA 0.875 63.735 63.100 -0.401 0.000 0.795 121 P CB 0.070 31.620 31.700 -0.249 0.000 0.775 122 R N -0.780 119.635 120.500 -0.141 0.000 2.310 122 R HA 0.112 4.452 4.340 -0.000 0.000 0.202 122 R C 1.013 177.314 176.300 0.001 0.000 0.933 122 R CA 0.607 56.688 56.100 -0.032 0.000 1.054 122 R CB -1.002 29.256 30.300 -0.071 0.000 0.985 122 R HN 0.324 nan 8.270 nan 0.000 0.489 123 T N -0.672 113.894 114.554 0.019 0.000 2.944 123 T HA 0.547 4.897 4.350 -0.000 0.000 0.284 123 T C -0.298 174.516 174.700 0.190 0.000 1.010 123 T CA -0.653 61.456 62.100 0.015 0.000 1.025 123 T CB 1.720 70.667 68.868 0.131 0.000 1.079 123 T HN 0.509 nan 8.240 nan 0.000 0.516 124 H N -2.377 116.712 119.070 0.032 0.000 2.951 124 H HA 0.386 4.942 4.556 -0.001 0.000 0.292 124 H C -2.010 173.206 175.328 -0.187 0.000 1.412 124 H CA -1.212 54.890 56.048 0.090 0.000 1.206 124 H CB -0.481 29.363 29.762 0.137 0.000 1.862 124 H HN 0.568 nan 8.280 nan 0.000 0.502 125 Y N 0.939 121.350 120.300 0.185 0.000 2.712 125 Y HA 0.317 4.867 4.550 -0.001 0.000 0.333 125 Y C 1.920 177.865 175.900 0.075 0.000 1.225 125 Y CA 2.346 60.455 58.100 0.015 0.000 1.499 125 Y CB 0.602 39.162 38.460 0.166 0.000 1.288 125 Y HN 1.206 nan 8.280 nan 0.000 0.575 126 G N 1.818 110.704 108.800 0.144 0.000 2.176 126 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.232 126 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.232 126 G C 0.002 174.885 174.900 -0.028 0.000 0.986 126 G CA -0.313 44.840 45.100 0.087 0.000 0.643 126 G HN 0.547 nan 8.290 nan 0.000 0.522 127 Q N -0.352 119.335 119.800 -0.188 0.000 2.227 127 Q HA 0.543 4.883 4.340 -0.000 0.000 0.245 127 Q C 0.950 176.802 176.000 -0.247 0.000 0.926 127 Q CA -0.545 55.099 55.803 -0.265 0.000 0.895 127 Q CB 1.132 29.605 28.738 -0.441 0.000 1.230 127 Q HN 0.248 nan 8.270 nan 0.000 0.450 128 K N 0.562 120.825 120.400 -0.228 0.000 2.361 128 K HA 0.029 4.349 4.320 -0.000 0.000 0.196 128 K C 1.599 178.000 176.600 -0.332 0.000 1.039 128 K CA 0.660 56.785 56.287 -0.271 0.000 1.001 128 K CB 0.197 32.566 32.500 -0.218 0.000 0.795 128 K HN 0.621 nan 8.250 nan 0.000 0.495 129 A N 1.918 124.565 122.820 -0.288 0.000 2.015 129 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 129 A C 2.029 179.459 177.584 -0.258 0.000 1.163 129 A CA 1.071 52.943 52.037 -0.274 0.000 0.646 129 A CB -0.621 18.255 19.000 -0.206 0.000 0.806 129 A HN 0.462 nan 8.150 nan 0.000 0.448 130 I N -3.175 117.244 120.570 -0.251 0.000 3.728 130 I HA 0.277 4.446 4.170 -0.000 0.000 0.307 130 I C -0.195 175.898 176.117 -0.040 0.000 1.276 130 I CA -0.149 61.090 61.300 -0.100 0.000 1.285 130 I CB -0.077 37.699 38.000 -0.373 0.000 1.038 130 I HN -0.014 nan 8.210 nan 0.000 0.445 131 L N 2.265 123.291 121.223 -0.327 0.000 2.315 131 L HA 0.384 4.724 4.340 -0.000 0.000 0.283 131 L C -0.778 175.799 176.870 -0.488 0.000 1.089 131 L CA 0.029 54.618 54.840 -0.419 0.000 0.833 131 L CB 0.153 41.676 42.059 -0.893 0.000 1.170 131 L HN 0.057 nan 8.230 nan 0.000 0.442 132 F N 3.547 123.505 119.950 0.013 0.000 2.618 132 F HA 0.679 5.206 4.527 -0.000 0.000 0.332 132 F C -0.326 175.674 175.800 0.333 0.000 1.061 132 F CA -0.825 57.272 58.000 0.162 0.000 0.974 132 F CB 1.893 41.050 39.000 0.261 0.000 1.310 132 F HN 0.138 nan 8.300 nan 0.000 0.491 133 L N 1.507 123.061 121.223 0.550 0.000 2.476 133 L HA 0.461 4.801 4.340 -0.000 0.000 0.269 133 L C -1.403 175.698 176.870 0.386 0.000 0.965 133 L CA -0.470 54.636 54.840 0.442 0.000 0.845 133 L CB 1.470 43.792 42.059 0.438 0.000 1.259 133 L HN 0.628 nan 8.230 nan 0.000 0.403 134 C N 5.541 125.011 119.300 0.283 0.000 2.442 134 C HA 0.510 4.970 4.460 -0.000 0.000 0.362 134 C C 0.441 175.524 174.990 0.156 0.000 1.242 134 C CA -0.780 58.369 59.018 0.218 0.000 1.741 134 C CB -1.278 26.563 27.740 0.169 0.000 2.378 134 C HN 0.545 nan 8.230 nan 0.000 0.549 135 L N 5.240 126.563 121.223 0.165 0.000 2.352 135 L HA 0.497 4.837 4.340 -0.000 0.000 0.269 135 L C -2.248 174.651 176.870 0.049 0.000 1.034 135 L CA -1.848 53.054 54.840 0.102 0.000 0.806 135 L CB 1.017 43.157 42.059 0.134 0.000 1.244 135 L HN 0.264 nan 8.230 nan 0.000 0.447 136 P HA 0.152 nan 4.420 nan 0.000 0.275 136 P C -0.441 176.838 177.300 -0.035 0.000 1.228 136 P CA -0.329 62.765 63.100 -0.009 0.000 0.786 136 P CB 0.973 32.664 31.700 -0.015 0.000 0.927 137 V N 0.000 119.888 119.914 -0.044 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.255 62.300 -0.075 0.000 1.235 137 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556