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 3bag_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LNKAGSCKRG 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 0.044 0.000 0.967 1 F CA 0.000 58.027 58.000 0.044 0.000 1.383 1 F CB 0.000 39.020 39.000 0.032 0.000 1.145 2 N N 3.082 121.792 118.700 0.018 0.000 2.430 2 N HA 0.444 5.184 4.740 0.000 0.000 0.265 2 N C -0.532 174.903 175.510 -0.126 0.000 1.100 2 N CA 0.183 53.218 53.050 -0.026 0.000 0.961 2 N CB 1.464 39.967 38.487 0.027 0.000 1.075 2 N HN 0.300 nan 8.380 nan 0.000 0.478 3 L N 3.805 124.923 121.223 -0.175 0.000 2.331 3 L HA 0.543 4.883 4.340 0.000 0.000 0.275 3 L C -1.873 174.937 176.870 -0.101 0.000 1.022 3 L CA -1.851 52.872 54.840 -0.195 0.000 0.812 3 L CB 1.503 43.396 42.059 -0.278 0.000 1.257 3 L HN 0.261 nan 8.230 nan 0.000 0.435 4 P HA 0.302 nan 4.420 nan 0.000 0.276 4 P C -2.614 174.646 177.300 -0.066 0.000 1.252 4 P CA -1.176 61.891 63.100 -0.055 0.000 0.802 4 P CB -0.115 31.563 31.700 -0.037 0.000 1.035 5 P HA 0.433 nan 4.420 nan 0.000 0.279 5 P C -0.035 177.214 177.300 -0.085 0.000 1.276 5 P CA 0.171 63.233 63.100 -0.063 0.000 0.801 5 P CB 0.363 32.038 31.700 -0.042 0.000 1.127 6 G N 0.413 109.153 108.800 -0.100 0.000 2.629 6 G HA2 0.055 4.015 3.960 0.000 0.000 0.686 6 G HA3 0.055 4.015 3.960 0.000 0.000 0.686 6 G C -0.933 173.820 174.900 -0.244 0.000 1.232 6 G CA -0.280 44.745 45.100 -0.124 0.000 0.803 6 G HN 1.026 nan 8.290 nan 0.000 0.638 7 N N -1.869 116.671 118.700 -0.268 0.000 3.283 7 N HA 0.735 5.475 4.740 0.000 0.000 0.338 7 N C -0.126 175.122 175.510 -0.436 0.000 1.517 7 N CA -0.915 51.853 53.050 -0.471 0.000 0.733 7 N CB 0.591 38.936 38.487 -0.235 0.000 1.797 7 N HN 0.516 nan 8.380 nan 0.000 0.637 8 Y N -1.125 119.200 120.300 0.042 0.000 2.696 8 Y HA 0.479 5.030 4.550 0.000 0.000 0.260 8 Y C 1.084 177.006 175.900 0.036 0.000 1.165 8 Y CA -0.696 57.432 58.100 0.046 0.000 1.189 8 Y CB 0.098 38.595 38.460 0.061 0.000 1.180 8 Y HN 0.421 nan 8.280 nan 0.000 0.538 9 K N 0.970 121.430 120.400 0.100 0.000 2.097 9 K HA -0.072 4.248 4.320 0.000 0.000 0.206 9 K C 0.363 177.004 176.600 0.067 0.000 1.049 9 K CA 1.282 57.613 56.287 0.073 0.000 0.933 9 K CB 0.138 32.658 32.500 0.032 0.000 0.717 9 K HN 0.244 nan 8.250 nan 0.000 0.442 10 K N 0.244 120.682 120.400 0.062 0.000 2.350 10 K HA 0.322 4.642 4.320 0.000 0.000 0.241 10 K C -2.661 173.972 176.600 0.056 0.000 0.994 10 K CA -2.233 54.082 56.287 0.046 0.000 0.839 10 K CB 1.724 34.240 32.500 0.025 0.000 1.244 10 K HN -0.157 nan 8.250 nan 0.000 0.443 11 P HA 0.089 nan 4.420 nan 0.000 0.274 11 P C -1.223 176.092 177.300 0.026 0.000 1.246 11 P CA -0.128 62.987 63.100 0.026 0.000 0.795 11 P CB 0.747 32.446 31.700 -0.002 0.000 1.006 12 K N 0.188 120.605 120.400 0.028 0.000 2.507 12 K HA 0.501 4.821 4.320 0.000 0.000 0.284 12 K C -1.362 175.260 176.600 0.036 0.000 1.038 12 K CA -0.933 55.376 56.287 0.037 0.000 0.903 12 K CB 0.768 33.312 32.500 0.073 0.000 1.531 12 K HN 0.309 nan 8.250 nan 0.000 0.430 13 L N 1.206 122.471 121.223 0.070 0.000 2.325 13 L HA 0.504 4.844 4.340 0.000 0.000 0.278 13 L C -0.242 176.789 176.870 0.267 0.000 1.023 13 L CA -1.165 53.754 54.840 0.131 0.000 0.811 13 L CB 1.299 43.397 42.059 0.065 0.000 1.249 13 L HN 0.374 nan 8.230 nan 0.000 0.431 14 L N 3.348 124.753 121.223 0.303 0.000 2.283 14 L HA 0.320 4.660 4.340 0.000 0.000 0.281 14 L C -0.938 176.275 176.870 0.571 0.000 1.033 14 L CA -0.504 54.547 54.840 0.350 0.000 0.848 14 L CB 0.754 42.838 42.059 0.042 0.000 1.226 14 L HN 0.478 nan 8.230 nan 0.000 0.429 15 Y N 3.843 124.392 120.300 0.414 0.000 2.350 15 Y HA 0.214 4.764 4.550 0.000 0.000 0.340 15 Y C 0.037 175.959 175.900 0.038 0.000 1.006 15 Y CA -0.510 57.683 58.100 0.155 0.000 1.166 15 Y CB 1.117 39.620 38.460 0.072 0.000 1.168 15 Y HN 0.564 nan 8.280 nan 0.000 0.502 16 C N 7.090 125.958 119.300 -0.720 0.000 2.349 16 C HA 0.220 4.680 4.460 0.000 0.000 0.348 16 C C 1.583 175.883 174.990 -1.151 0.000 1.223 16 C CA 0.290 58.696 59.018 -1.020 0.000 1.746 16 C CB -1.503 25.736 27.740 -0.835 0.000 2.360 16 C HN 1.049 nan 8.230 nan 0.000 0.533 17 S N 4.282 119.485 115.700 -0.828 0.000 2.500 17 S HA -0.161 4.309 4.470 0.000 0.000 0.239 17 S C 1.618 175.970 174.600 -0.412 0.000 0.989 17 S CA 1.437 59.336 58.200 -0.501 0.000 0.951 17 S CB -0.416 62.719 63.200 -0.109 0.000 0.759 17 S HN 0.886 nan 8.310 nan 0.000 0.523 18 N N 2.810 121.230 118.700 -0.467 0.000 2.022 18 N HA -0.014 4.726 4.740 0.000 0.000 0.194 18 N C 1.640 177.007 175.510 -0.237 0.000 1.057 18 N CA 2.108 54.968 53.050 -0.316 0.000 0.849 18 N CB -1.053 37.249 38.487 -0.309 0.000 1.044 18 N HN 0.475 nan 8.380 nan 0.000 0.424 19 G N -2.813 105.852 108.800 -0.225 0.000 3.159 19 G HA2 0.355 4.315 3.960 0.000 0.000 0.232 19 G HA3 0.355 4.315 3.960 0.000 0.000 0.232 19 G C 0.613 175.213 174.900 -0.499 0.000 1.116 19 G CA 0.296 45.278 45.100 -0.197 0.000 0.767 19 G HN 0.724 nan 8.290 nan 0.000 0.547 20 G N -0.097 108.362 108.800 -0.568 0.000 2.132 20 G HA2 -0.220 3.741 3.960 0.000 0.000 0.228 20 G HA3 -0.220 3.741 3.960 0.000 0.000 0.228 20 G C -0.087 174.405 174.900 -0.680 0.000 1.000 20 G CA 0.100 44.866 45.100 -0.556 0.000 0.693 20 G HN 0.727 nan 8.290 nan 0.000 0.515 21 H N -1.110 117.661 119.070 -0.497 0.000 2.479 21 H HA 0.663 5.219 4.556 0.000 0.000 0.335 21 H C -0.051 175.048 175.328 -0.382 0.000 1.142 21 H CA -0.597 55.241 56.048 -0.350 0.000 1.234 21 H CB 0.784 30.448 29.762 -0.163 0.000 1.503 21 H HN 0.117 nan 8.280 nan 0.000 0.510 22 F N 1.523 121.614 119.950 0.236 0.000 2.394 22 F HA 0.145 4.673 4.527 0.000 0.000 0.340 22 F C 0.177 176.080 175.800 0.171 0.000 1.105 22 F CA -0.896 57.235 58.000 0.218 0.000 1.124 22 F CB 0.567 39.677 39.000 0.184 0.000 1.145 22 F HN 0.312 nan 8.300 nan 0.000 0.505 23 L N 4.594 126.011 121.223 0.323 0.000 2.455 23 L HA 0.268 4.608 4.340 0.000 0.000 0.272 23 L C -0.048 176.900 176.870 0.130 0.000 1.174 23 L CA 0.319 55.263 54.840 0.173 0.000 0.869 23 L CB 0.149 42.232 42.059 0.040 0.000 1.130 23 L HN 0.719 nan 8.230 nan 0.000 0.474 24 R N 5.389 125.941 120.500 0.087 0.000 2.628 24 R HA 0.613 4.953 4.340 0.000 0.000 0.288 24 R C -1.531 174.789 176.300 0.034 0.000 0.980 24 R CA -0.645 55.505 56.100 0.083 0.000 0.891 24 R CB 1.105 31.472 30.300 0.112 0.000 1.188 24 R HN 0.752 nan 8.270 nan 0.000 0.450 25 I N 6.393 126.982 120.570 0.031 0.000 2.390 25 I HA 0.236 4.406 4.170 0.000 0.000 0.283 25 I C -0.111 175.976 176.117 -0.051 0.000 1.016 25 I CA -0.667 60.627 61.300 -0.010 0.000 1.151 25 I CB 1.404 39.389 38.000 -0.024 0.000 1.293 25 I HN 0.465 nan 8.210 nan 0.000 0.458 26 L N 7.605 128.764 121.223 -0.106 0.000 2.464 26 L HA 0.201 4.542 4.340 0.000 0.000 0.264 26 L C -1.240 175.478 176.870 -0.253 0.000 1.199 26 L CA -1.290 53.391 54.840 -0.264 0.000 0.818 26 L CB 0.419 42.383 42.059 -0.159 0.000 1.102 26 L HN 0.310 nan 8.230 nan 0.000 0.473 27 P HA -0.182 nan 4.420 nan 0.000 0.217 27 P C 0.581 177.831 177.300 -0.083 0.000 1.148 27 P CA 1.145 64.133 63.100 -0.187 0.000 0.828 27 P CB 0.019 31.613 31.700 -0.175 0.000 0.783 28 D N -1.950 118.404 120.400 -0.076 0.000 2.349 28 D HA 0.052 4.692 4.640 0.000 0.000 0.224 28 D C 1.409 177.708 176.300 -0.002 0.000 1.029 28 D CA 0.741 54.723 54.000 -0.030 0.000 0.879 28 D CB -0.903 39.879 40.800 -0.029 0.000 0.906 28 D HN 0.240 nan 8.370 nan 0.000 0.528 29 G N -0.684 108.114 108.800 -0.002 0.000 2.175 29 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 29 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 29 G C 0.422 175.357 174.900 0.058 0.000 0.982 29 G CA 0.244 45.375 45.100 0.052 0.000 0.641 29 G HN 0.467 nan 8.290 nan 0.000 0.527 30 T N 0.660 115.222 114.554 0.014 0.000 2.918 30 T HA 0.501 4.851 4.350 0.000 0.000 0.302 30 T C 0.265 174.969 174.700 0.007 0.000 1.045 30 T CA 0.294 62.403 62.100 0.015 0.000 1.114 30 T CB 2.121 70.983 68.868 -0.009 0.000 0.965 30 T HN 0.526 nan 8.240 nan 0.000 0.540 31 V N 4.431 124.355 119.914 0.016 0.000 2.540 31 V HA 0.613 4.733 4.120 0.000 0.000 0.302 31 V C -0.441 175.650 176.094 -0.006 0.000 1.035 31 V CA -0.720 61.582 62.300 0.003 0.000 0.873 31 V CB 1.890 33.716 31.823 0.004 0.000 0.992 31 V HN 1.110 nan 8.190 nan 0.000 0.428 32 D N 2.943 123.339 120.400 -0.007 0.000 3.376 32 D HA 0.588 5.228 4.640 0.000 0.000 0.344 32 D C -0.280 176.013 176.300 -0.011 0.000 1.428 32 D CA -0.137 53.847 54.000 -0.027 0.000 0.949 32 D CB 1.435 42.213 40.800 -0.037 0.000 1.451 32 D HN 0.755 nan 8.370 nan 0.000 0.578 33 G N -1.652 107.113 108.800 -0.059 0.000 2.563 33 G HA2 0.559 4.520 3.960 0.000 0.000 0.302 33 G HA3 0.559 4.520 3.960 0.000 0.000 0.302 33 G C -1.375 173.558 174.900 0.056 0.000 1.301 33 G CA -0.465 44.635 45.100 0.001 0.000 0.965 33 G HN 0.540 nan 8.290 nan 0.000 0.480 34 T N -0.673 114.019 114.554 0.231 0.000 2.903 34 T HA 0.424 4.774 4.350 0.000 0.000 0.299 34 T C 0.748 175.665 174.700 0.362 0.000 1.093 34 T CA -0.706 61.565 62.100 0.286 0.000 1.002 34 T CB 1.589 70.592 68.868 0.225 0.000 1.127 34 T HN 0.380 nan 8.240 nan 0.000 0.488 35 R N 1.231 121.903 120.500 0.287 0.000 2.297 35 R HA 0.088 4.428 4.340 0.000 0.000 0.197 35 R C -0.094 176.396 176.300 0.316 0.000 0.943 35 R CA -0.072 56.145 56.100 0.194 0.000 1.038 35 R CB 0.043 30.374 30.300 0.052 0.000 0.957 35 R HN 0.544 nan 8.270 nan 0.000 0.484 36 D N 1.800 122.364 120.400 0.273 0.000 2.348 36 D HA -0.027 4.613 4.640 0.000 0.000 0.259 36 D C 0.914 177.318 176.300 0.174 0.000 1.296 36 D CA 0.172 54.290 54.000 0.196 0.000 0.931 36 D CB 0.494 41.370 40.800 0.127 0.000 1.067 36 D HN -0.082 nan 8.370 nan 0.000 0.503 37 R N 2.019 122.593 120.500 0.122 0.000 2.285 37 R HA -0.088 4.252 4.340 0.000 0.000 0.213 37 R C 1.394 177.603 176.300 -0.152 0.000 1.068 37 R CA 0.968 56.975 56.100 -0.155 0.000 1.004 37 R CB 0.167 30.392 30.300 -0.125 0.000 0.873 37 R HN 0.441 nan 8.270 nan 0.000 0.467 38 S N -0.730 114.937 115.700 -0.054 0.000 2.575 38 S HA -0.016 4.455 4.470 0.000 0.000 0.215 38 S C 0.432 174.997 174.600 -0.058 0.000 0.966 38 S CA -0.456 57.709 58.200 -0.059 0.000 0.911 38 S CB 0.092 63.275 63.200 -0.028 0.000 0.780 38 S HN 0.162 nan 8.310 nan 0.000 0.514 39 D N 1.714 122.092 120.400 -0.036 0.000 2.488 39 D HA -0.011 4.629 4.640 0.000 0.000 0.238 39 D C 0.451 176.692 176.300 -0.098 0.000 1.138 39 D CA 0.257 54.245 54.000 -0.021 0.000 0.873 39 D CB 0.775 41.607 40.800 0.054 0.000 1.183 39 D HN 0.221 nan 8.370 nan 0.000 0.458 40 Q N 2.198 121.882 119.800 -0.193 0.000 2.403 40 Q HA -0.048 4.292 4.340 0.000 0.000 0.203 40 Q C 0.298 176.010 176.000 -0.481 0.000 0.932 40 Q CA 0.596 56.192 55.803 -0.344 0.000 0.945 40 Q CB 0.025 28.518 28.738 -0.408 0.000 1.045 40 Q HN 0.575 nan 8.270 nan 0.000 0.511 41 H N -0.512 118.548 119.070 -0.016 0.000 2.486 41 H HA 0.204 4.760 4.556 0.000 0.000 0.284 41 H C 1.412 176.734 175.328 -0.010 0.000 1.103 41 H CA -0.081 55.958 56.048 -0.015 0.000 1.089 41 H CB 0.245 30.004 29.762 -0.005 0.000 1.603 41 H HN 0.180 nan 8.280 nan 0.000 0.557 42 I N -2.591 118.000 120.570 0.035 0.000 4.139 42 I HA 0.224 4.394 4.170 0.000 0.000 0.335 42 I C -0.320 175.791 176.117 -0.011 0.000 1.327 42 I CA -0.361 60.963 61.300 0.039 0.000 1.112 42 I CB 0.385 38.412 38.000 0.045 0.000 1.058 42 I HN -0.123 nan 8.210 nan 0.000 0.396 43 Q N 3.027 122.800 119.800 -0.046 0.000 2.296 43 Q HA 0.578 4.918 4.340 0.000 0.000 0.263 43 Q C -0.935 175.040 176.000 -0.042 0.000 1.026 43 Q CA 0.626 56.397 55.803 -0.053 0.000 0.912 43 Q CB 1.348 30.044 28.738 -0.069 0.000 1.198 43 Q HN 0.444 nan 8.270 nan 0.000 0.407 44 L N 2.054 123.256 121.223 -0.035 0.000 2.362 44 L HA 0.517 4.857 4.340 0.000 0.000 0.271 44 L C -0.390 176.462 176.870 -0.031 0.000 1.002 44 L CA -1.222 53.589 54.840 -0.049 0.000 0.818 44 L CB 1.904 43.924 42.059 -0.066 0.000 1.298 44 L HN 0.423 nan 8.230 nan 0.000 0.420 45 Q N 2.750 122.523 119.800 -0.043 0.000 2.368 45 Q HA 0.535 4.875 4.340 0.000 0.000 0.263 45 Q C -1.438 174.562 176.000 0.001 0.000 1.009 45 Q CA -0.341 55.457 55.803 -0.009 0.000 0.818 45 Q CB 1.465 30.189 28.738 -0.023 0.000 1.239 45 Q HN 0.441 nan 8.270 nan 0.000 0.464 46 L N 2.357 123.604 121.223 0.040 0.000 2.379 46 L HA 0.722 5.062 4.340 0.000 0.000 0.269 46 L C -0.148 176.647 176.870 -0.124 0.000 1.084 46 L CA 0.174 54.998 54.840 -0.026 0.000 0.802 46 L CB 1.702 43.781 42.059 0.032 0.000 1.175 46 L HN 0.870 nan 8.230 nan 0.000 0.448 47 S N 0.497 116.051 115.700 -0.243 0.000 2.556 47 S HA 0.915 5.385 4.470 0.000 0.000 0.271 47 S C -0.844 173.560 174.600 -0.327 0.000 1.135 47 S CA -0.735 57.333 58.200 -0.221 0.000 0.858 47 S CB 1.531 64.764 63.200 0.055 0.000 1.114 47 S HN 0.788 nan 8.310 nan 0.000 0.468 48 A N 0.775 123.437 122.820 -0.265 0.000 2.293 48 A HA 0.807 5.127 4.320 0.000 0.000 0.302 48 A C 0.525 178.118 177.584 0.015 0.000 1.119 48 A CA -0.264 51.690 52.037 -0.137 0.000 0.823 48 A CB 0.983 20.012 19.000 0.049 0.000 1.097 48 A HN 0.984 nan 8.150 nan 0.000 0.491 49 E N 0.583 120.772 120.200 -0.017 0.000 3.332 49 E HA 0.341 4.692 4.350 0.000 0.000 0.315 49 E C 0.487 177.107 176.600 0.033 0.000 0.803 49 E CA 0.546 56.958 56.400 0.019 0.000 1.261 49 E CB 0.099 29.745 29.700 -0.089 0.000 2.649 49 E HN 0.568 nan 8.360 nan 0.000 0.554 50 S N -0.093 115.619 115.700 0.020 0.000 2.655 50 S HA 0.348 4.819 4.470 0.000 0.000 0.265 50 S C -0.471 174.187 174.600 0.097 0.000 1.240 50 S CA -0.593 57.641 58.200 0.056 0.000 0.986 50 S CB 1.117 64.343 63.200 0.045 0.000 0.985 50 S HN 0.275 nan 8.310 nan 0.000 0.562 51 V N 1.732 121.734 119.914 0.146 0.000 2.617 51 V HA 0.328 4.448 4.120 0.000 0.000 0.304 51 V C 1.495 177.722 176.094 0.221 0.000 1.040 51 V CA 1.288 63.707 62.300 0.199 0.000 1.149 51 V CB -0.308 31.678 31.823 0.271 0.000 0.914 51 V HN 1.251 nan 8.190 nan 0.000 0.487 52 G N 3.624 112.495 108.800 0.118 0.000 2.179 52 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 52 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 52 G C 0.006 174.950 174.900 0.072 0.000 0.977 52 G CA 0.292 45.411 45.100 0.031 0.000 0.641 52 G HN 0.711 nan 8.290 nan 0.000 0.533 53 E N -0.239 119.999 120.200 0.062 0.000 2.179 53 E HA 0.606 4.957 4.350 0.000 0.000 0.275 53 E C 0.077 176.632 176.600 -0.076 0.000 0.945 53 E CA -0.434 55.959 56.400 -0.011 0.000 0.792 53 E CB 2.658 32.319 29.700 -0.066 0.000 1.125 53 E HN 0.789 nan 8.360 nan 0.000 0.397 54 V N -0.193 119.667 119.914 -0.090 0.000 3.007 54 V HA 0.548 4.668 4.120 0.000 0.000 0.311 54 V C -1.427 174.558 176.094 -0.181 0.000 1.120 54 V CA -0.932 61.278 62.300 -0.150 0.000 0.980 54 V CB 1.105 32.906 31.823 -0.036 0.000 1.033 54 V HN 0.541 nan 8.190 nan 0.000 0.429 55 Y N 1.969 122.283 120.300 0.023 0.000 2.420 55 Y HA 0.772 5.322 4.550 0.000 0.000 0.334 55 Y C 0.191 176.140 175.900 0.083 0.000 1.094 55 Y CA -1.032 57.142 58.100 0.124 0.000 1.126 55 Y CB 2.003 40.560 38.460 0.163 0.000 1.217 55 Y HN 0.583 nan 8.280 nan 0.000 0.462 56 I N 3.332 124.068 120.570 0.276 0.000 2.420 56 I HA 0.318 4.488 4.170 0.000 0.000 0.282 56 I C -0.641 175.480 176.117 0.007 0.000 1.019 56 I CA -0.677 60.643 61.300 0.033 0.000 1.130 56 I CB 1.269 39.168 38.000 -0.168 0.000 1.262 56 I HN 0.411 nan 8.210 nan 0.000 0.454 57 K N 4.150 124.487 120.400 -0.104 0.000 2.221 57 K HA 0.412 4.732 4.320 0.000 0.000 0.258 57 K C -0.239 176.224 176.600 -0.228 0.000 0.944 57 K CA -0.448 55.639 56.287 -0.334 0.000 0.823 57 K CB 1.963 34.123 32.500 -0.567 0.000 1.113 57 K HN 0.498 nan 8.250 nan 0.000 0.431 58 S N 2.006 117.569 115.700 -0.227 0.000 2.488 58 S HA -0.012 4.458 4.470 0.000 0.000 0.278 58 S C 1.282 175.809 174.600 -0.123 0.000 1.259 58 S CA -0.095 58.031 58.200 -0.122 0.000 1.061 58 S CB 0.460 63.616 63.200 -0.073 0.000 0.910 58 S HN 0.735 nan 8.310 nan 0.000 0.491 59 T N 2.182 116.685 114.554 -0.086 0.000 2.951 59 T HA -0.047 4.303 4.350 0.000 0.000 0.268 59 T C 1.452 176.117 174.700 -0.058 0.000 1.073 59 T CA 1.083 63.137 62.100 -0.077 0.000 1.134 59 T CB -0.288 68.543 68.868 -0.060 0.000 0.884 59 T HN 0.629 nan 8.240 nan 0.000 0.479 60 E N 1.963 122.139 120.200 -0.040 0.000 2.072 60 E HA -0.070 4.280 4.350 0.000 0.000 0.190 60 E C 2.279 178.890 176.600 0.018 0.000 0.982 60 E CA 1.842 58.230 56.400 -0.020 0.000 0.803 60 E CB -0.417 29.259 29.700 -0.040 0.000 0.755 60 E HN 0.751 nan 8.360 nan 0.000 0.453 61 T N -4.741 109.830 114.554 0.027 0.000 2.990 61 T HA 0.331 4.681 4.350 0.000 0.000 0.249 61 T C 1.574 176.252 174.700 -0.037 0.000 1.039 61 T CA 0.571 62.681 62.100 0.016 0.000 1.036 61 T CB 0.454 69.340 68.868 0.030 0.000 0.994 61 T HN 0.313 nan 8.240 nan 0.000 0.489 62 G N 1.292 110.035 108.800 -0.096 0.000 2.176 62 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 62 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 62 G C -0.069 174.691 174.900 -0.234 0.000 0.979 62 G CA 0.179 45.179 45.100 -0.166 0.000 0.641 62 G HN 0.703 nan 8.290 nan 0.000 0.530 63 Q N -0.783 118.925 119.800 -0.154 0.000 2.368 63 Q HA 0.559 4.900 4.340 0.000 0.000 0.237 63 Q C -0.535 175.329 176.000 -0.227 0.000 0.987 63 Q CA -0.126 55.623 55.803 -0.090 0.000 0.896 63 Q CB 0.642 29.369 28.738 -0.019 0.000 1.241 63 Q HN 0.418 nan 8.270 nan 0.000 0.485 64 Y N 0.395 120.676 120.300 -0.033 0.000 2.387 64 Y HA 0.290 4.840 4.550 0.000 0.000 0.336 64 Y C -0.167 175.700 175.900 -0.055 0.000 1.067 64 Y CA -0.959 57.127 58.100 -0.024 0.000 1.114 64 Y CB 1.008 39.466 38.460 -0.004 0.000 1.208 64 Y HN 0.492 nan 8.280 nan 0.000 0.458 65 L N 3.000 124.293 121.223 0.116 0.000 2.456 65 L HA 0.587 4.927 4.340 0.000 0.000 0.272 65 L C -0.265 176.691 176.870 0.143 0.000 1.189 65 L CA 0.348 55.208 54.840 0.033 0.000 0.846 65 L CB -0.033 41.980 42.059 -0.075 0.000 1.111 65 L HN 0.743 nan 8.230 nan 0.000 0.475 66 A N 6.131 128.909 122.820 -0.071 0.000 2.587 66 A HA 0.705 5.026 4.320 0.000 0.000 0.293 66 A C -1.209 176.377 177.584 0.004 0.000 1.087 66 A CA -0.671 51.277 52.037 -0.148 0.000 0.692 66 A CB 1.380 19.916 19.000 -0.773 0.000 1.291 66 A HN 0.764 nan 8.150 nan 0.000 0.407 67 M N 2.277 122.001 119.600 0.206 0.000 2.253 67 M HA 0.454 4.934 4.480 0.000 0.000 0.314 67 M C -1.002 175.546 176.300 0.413 0.000 1.019 67 M CA -0.584 54.918 55.300 0.337 0.000 0.932 67 M CB 1.287 34.127 32.600 0.399 0.000 1.606 67 M HN 0.944 nan 8.290 nan 0.000 0.430 68 D N 2.026 122.688 120.400 0.437 0.000 2.447 68 D HA 0.176 4.816 4.640 0.000 0.000 0.265 68 D C 0.979 177.443 176.300 0.273 0.000 1.250 68 D CA -0.046 54.169 54.000 0.359 0.000 1.046 68 D CB 0.276 41.167 40.800 0.152 0.000 1.095 68 D HN 0.692 nan 8.370 nan 0.000 0.555 69 T N -4.007 110.694 114.554 0.244 0.000 3.098 69 T HA -0.074 4.276 4.350 0.000 0.000 0.266 69 T C 0.484 175.296 174.700 0.187 0.000 1.145 69 T CA 0.623 62.872 62.100 0.248 0.000 1.092 69 T CB -0.266 68.741 68.868 0.232 0.000 0.908 69 T HN 0.334 nan 8.240 nan 0.000 0.526 70 D N 0.815 121.252 120.400 0.061 0.000 2.369 70 D HA 0.269 4.909 4.640 0.000 0.000 0.211 70 D C 1.549 177.612 176.300 -0.395 0.000 1.077 70 D CA 0.623 54.594 54.000 -0.048 0.000 0.842 70 D CB 0.363 41.137 40.800 -0.043 0.000 0.947 70 D HN 0.593 nan 8.370 nan 0.000 0.509 71 G N 0.900 109.413 108.800 -0.480 0.000 2.141 71 G HA2 -0.207 3.753 3.960 0.000 0.000 0.231 71 G HA3 -0.207 3.753 3.960 0.000 0.000 0.231 71 G C -0.002 174.696 174.900 -0.338 0.000 0.984 71 G CA -0.379 44.217 45.100 -0.840 0.000 0.660 71 G HN 0.187 nan 8.290 nan 0.000 0.525 72 L N 0.837 121.989 121.223 -0.117 0.000 2.309 72 L HA 0.583 4.923 4.340 0.000 0.000 0.282 72 L C 1.142 178.098 176.870 0.142 0.000 1.036 72 L CA -0.694 54.138 54.840 -0.013 0.000 0.806 72 L CB 1.271 43.322 42.059 -0.012 0.000 1.220 72 L HN 0.086 nan 8.230 nan 0.000 0.429 73 L N 4.228 125.523 121.223 0.120 0.000 2.417 73 L HA 0.301 4.641 4.340 0.000 0.000 0.268 73 L C -0.508 176.510 176.870 0.247 0.000 1.158 73 L CA -0.207 54.729 54.840 0.160 0.000 0.819 73 L CB 0.452 42.545 42.059 0.056 0.000 1.112 73 L HN 0.569 nan 8.230 nan 0.000 0.458 74 Y N -0.386 119.952 120.300 0.064 0.000 2.677 74 Y HA 0.685 5.235 4.550 0.000 0.000 0.334 74 Y C -0.352 175.587 175.900 0.066 0.000 1.196 74 Y CA -1.526 56.602 58.100 0.046 0.000 1.059 74 Y CB 0.990 39.476 38.460 0.043 0.000 1.315 74 Y HN 0.478 nan 8.280 nan 0.000 0.455 75 G N 1.044 109.905 108.800 0.102 0.000 2.325 75 G HA2 0.449 4.409 3.960 0.000 0.000 0.298 75 G HA3 0.449 4.409 3.960 0.000 0.000 0.298 75 G C -1.037 173.923 174.900 0.100 0.000 1.134 75 G CA -0.478 44.629 45.100 0.013 0.000 0.876 75 G HN 0.724 nan 8.290 nan 0.000 0.452 76 S N 1.187 116.894 115.700 0.012 0.000 2.525 76 S HA 0.235 4.705 4.470 0.000 0.000 0.290 76 S C 1.161 175.866 174.600 0.175 0.000 1.152 76 S CA -0.681 57.603 58.200 0.140 0.000 1.072 76 S CB 1.412 64.637 63.200 0.042 0.000 1.027 76 S HN 0.532 nan 8.310 nan 0.000 0.500 77 Q N 1.692 121.589 119.800 0.163 0.000 2.291 77 Q HA 0.026 4.366 4.340 0.000 0.000 0.205 77 Q C 0.903 176.997 176.000 0.157 0.000 0.970 77 Q CA 0.943 56.827 55.803 0.135 0.000 0.876 77 Q CB -0.336 28.459 28.738 0.095 0.000 0.935 77 Q HN 0.880 nan 8.270 nan 0.000 0.455 78 T N -1.641 112.983 114.554 0.117 0.000 2.906 78 T HA 0.532 4.882 4.350 0.000 0.000 0.295 78 T C -2.881 171.689 174.700 -0.216 0.000 1.061 78 T CA -2.239 59.858 62.100 -0.006 0.000 1.000 78 T CB 2.889 71.739 68.868 -0.030 0.000 1.103 78 T HN -0.180 nan 8.240 nan 0.000 0.486 79 P HA 0.332 nan 4.420 nan 0.000 0.288 79 P C -1.262 175.816 177.300 -0.370 0.000 1.363 79 P CA -0.313 62.232 63.100 -0.925 0.000 0.837 79 P CB 0.230 30.838 31.700 -1.820 0.000 0.981 80 N N 1.478 120.102 118.700 -0.127 0.000 3.201 80 N HA 0.152 4.892 4.740 0.000 0.000 0.344 80 N C 1.088 176.608 175.510 0.016 0.000 1.465 80 N CA -0.910 52.119 53.050 -0.034 0.000 0.731 80 N CB 0.195 38.668 38.487 -0.023 0.000 1.677 80 N HN 0.220 nan 8.380 nan 0.000 0.631 81 E N -0.728 119.463 120.200 -0.016 0.000 2.209 81 E HA -0.234 4.117 4.350 0.000 0.000 0.196 81 E C 0.426 176.962 176.600 -0.107 0.000 0.993 81 E CA 1.373 57.735 56.400 -0.063 0.000 0.819 81 E CB -0.405 29.254 29.700 -0.068 0.000 0.745 81 E HN 0.660 nan 8.360 nan 0.000 0.477 82 E N -0.204 119.965 120.200 -0.052 0.000 2.482 82 E HA -0.019 4.331 4.350 0.000 0.000 0.196 82 E C 1.107 177.606 176.600 -0.167 0.000 1.047 82 E CA 0.480 56.850 56.400 -0.050 0.000 0.869 82 E CB 0.188 29.955 29.700 0.112 0.000 0.836 82 E HN 0.398 nan 8.360 nan 0.000 0.520 83 C N 0.568 119.787 119.300 -0.136 0.000 2.906 83 C HA 0.277 4.737 4.460 0.000 0.000 0.274 83 C C 0.942 175.806 174.990 -0.211 0.000 1.257 83 C CA -0.526 58.465 59.018 -0.046 0.000 1.695 83 C CB -0.482 27.363 27.740 0.176 0.000 1.958 83 C HN 0.227 nan 8.230 nan 0.000 0.619 84 L N 1.262 122.201 121.223 -0.474 0.000 2.292 84 L HA 0.489 4.830 4.340 0.000 0.000 0.284 84 L C -0.724 175.733 176.870 -0.688 0.000 1.065 84 L CA 0.145 54.649 54.840 -0.559 0.000 0.806 84 L CB 0.711 42.488 42.059 -0.469 0.000 1.175 84 L HN 0.143 nan 8.230 nan 0.000 0.431 85 F N 2.795 122.678 119.950 -0.111 0.000 2.577 85 F HA 0.487 5.014 4.527 0.000 0.000 0.318 85 F C -0.215 175.594 175.800 0.015 0.000 1.065 85 F CA -0.738 57.266 58.000 0.006 0.000 0.929 85 F CB 1.681 40.753 39.000 0.120 0.000 1.237 85 F HN 0.129 nan 8.300 nan 0.000 0.468 86 L N 2.171 123.511 121.223 0.195 0.000 2.255 86 L HA 0.348 4.688 4.340 0.000 0.000 0.289 86 L C -0.080 176.830 176.870 0.066 0.000 1.046 86 L CA -0.305 54.594 54.840 0.099 0.000 0.816 86 L CB 0.945 43.040 42.059 0.060 0.000 1.197 86 L HN 0.642 nan 8.230 nan 0.000 0.427 87 E N 5.251 125.462 120.200 0.020 0.000 2.167 87 E HA 0.348 4.698 4.350 0.000 0.000 0.284 87 E C -0.857 175.647 176.600 -0.161 0.000 1.016 87 E CA -0.701 55.586 56.400 -0.188 0.000 0.817 87 E CB 0.820 30.529 29.700 0.015 0.000 1.080 87 E HN 0.443 nan 8.360 nan 0.000 0.397 88 R N 3.185 123.568 120.500 -0.196 0.000 2.837 88 R HA 0.373 4.714 4.340 0.000 0.000 0.271 88 R C -0.761 175.510 176.300 -0.048 0.000 0.993 88 R CA -1.145 54.902 56.100 -0.088 0.000 0.931 88 R CB 1.149 31.461 30.300 0.020 0.000 1.206 88 R HN 0.557 nan 8.270 nan 0.000 0.474 89 L N 1.305 122.518 121.223 -0.016 0.000 2.417 89 L HA 0.300 4.640 4.340 0.000 0.000 0.268 89 L C -0.246 176.683 176.870 0.098 0.000 1.158 89 L CA 0.444 55.301 54.840 0.029 0.000 0.819 89 L CB 0.548 42.615 42.059 0.013 0.000 1.112 89 L HN 0.595 nan 8.230 nan 0.000 0.458 90 E N 2.206 122.497 120.200 0.153 0.000 2.331 90 E HA 0.313 4.663 4.350 0.000 0.000 0.275 90 E C -0.789 175.964 176.600 0.254 0.000 0.895 90 E CA -0.313 56.209 56.400 0.203 0.000 0.753 90 E CB 1.214 31.045 29.700 0.219 0.000 1.216 90 E HN 0.598 nan 8.360 nan 0.000 0.434 91 E N 2.406 122.732 120.200 0.210 0.000 2.494 91 E HA -0.337 4.013 4.350 0.000 0.000 0.249 91 E C -0.709 175.993 176.600 0.170 0.000 1.184 91 E CA 0.825 57.349 56.400 0.206 0.000 0.727 91 E CB -1.618 28.259 29.700 0.295 0.000 1.281 91 E HN 0.774 nan 8.360 nan 0.000 0.405 92 N N -1.951 116.826 118.700 0.129 0.000 2.725 92 N HA -0.278 4.462 4.740 0.000 0.000 0.249 92 N C 0.255 175.835 175.510 0.117 0.000 1.103 92 N CA 1.569 54.673 53.050 0.091 0.000 0.707 92 N CB -0.783 37.738 38.487 0.056 0.000 1.043 92 N HN 0.648 nan 8.380 nan 0.000 0.553 93 H N -2.855 116.189 119.070 -0.044 0.000 1.791 93 H HA 0.208 4.764 4.556 0.000 0.000 0.134 93 H C -0.381 174.826 175.328 -0.201 0.000 1.063 93 H CA 0.216 56.147 56.048 -0.196 0.000 0.847 93 H CB 0.155 29.663 29.762 -0.424 0.000 0.609 93 H HN 0.150 nan 8.280 nan 0.000 0.298 94 Y N 0.996 121.299 120.300 0.006 0.000 2.340 94 Y HA 0.399 4.949 4.550 0.000 0.000 0.327 94 Y C 0.276 176.175 175.900 -0.002 0.000 1.321 94 Y CA -0.513 57.562 58.100 -0.042 0.000 1.433 94 Y CB 0.374 38.858 38.460 0.041 0.000 1.373 94 Y HN 0.178 nan 8.280 nan 0.000 0.538 95 N N -0.299 118.548 118.700 0.245 0.000 2.362 95 N HA 0.442 5.182 4.740 0.000 0.000 0.298 95 N C -0.968 174.596 175.510 0.089 0.000 1.048 95 N CA -0.634 52.467 53.050 0.085 0.000 0.858 95 N CB 1.573 40.131 38.487 0.119 0.000 1.218 95 N HN 0.648 nan 8.380 nan 0.000 0.488 96 T N -1.522 112.968 114.554 -0.107 0.000 2.924 96 T HA 0.634 4.985 4.350 0.000 0.000 0.291 96 T C -1.180 173.299 174.700 -0.368 0.000 1.045 96 T CA -0.602 61.520 62.100 0.036 0.000 1.015 96 T CB 0.999 70.004 68.868 0.228 0.000 1.103 96 T HN 0.269 nan 8.240 nan 0.000 0.496 97 Y N 0.288 120.723 120.300 0.226 0.000 2.327 97 Y HA 0.566 5.116 4.550 0.000 0.000 0.325 97 Y C -0.202 175.804 175.900 0.176 0.000 0.999 97 Y CA -1.135 57.032 58.100 0.111 0.000 1.195 97 Y CB 1.374 39.728 38.460 -0.176 0.000 1.132 97 Y HN 0.582 nan 8.280 nan 0.000 0.455 98 I N 2.292 122.973 120.570 0.184 0.000 2.359 98 I HA 0.212 4.382 4.170 0.000 0.000 0.294 98 I C 0.376 176.623 176.117 0.218 0.000 0.987 98 I CA -0.808 60.485 61.300 -0.012 0.000 1.225 98 I CB 1.692 39.519 38.000 -0.288 0.000 1.366 98 I HN 0.545 nan 8.210 nan 0.000 0.466 99 S N 5.885 121.729 115.700 0.239 0.000 2.546 99 S HA -0.054 4.417 4.470 0.000 0.000 0.290 99 S C 1.204 175.746 174.600 -0.097 0.000 1.262 99 S CA 0.060 58.291 58.200 0.052 0.000 1.083 99 S CB 0.327 63.684 63.200 0.262 0.000 0.859 99 S HN 0.761 nan 8.310 nan 0.000 0.495 100 K N 4.526 124.781 120.400 -0.241 0.000 2.057 100 K HA -0.112 4.208 4.320 0.000 0.000 0.206 100 K C 2.108 178.579 176.600 -0.215 0.000 1.050 100 K CA 1.464 57.637 56.287 -0.190 0.000 0.935 100 K CB -0.234 32.141 32.500 -0.209 0.000 0.715 100 K HN 0.739 nan 8.250 nan 0.000 0.439 101 K N -0.336 119.894 120.400 -0.283 0.000 2.152 101 K HA -0.156 4.164 4.320 0.000 0.000 0.206 101 K C 0.559 176.803 176.600 -0.593 0.000 1.048 101 K CA 1.333 57.370 56.287 -0.416 0.000 0.933 101 K CB 0.046 32.260 32.500 -0.477 0.000 0.721 101 K HN 0.346 nan 8.250 nan 0.000 0.447 102 H N -1.060 117.911 119.070 -0.165 0.000 2.481 102 H HA 0.253 4.809 4.556 0.000 0.000 0.273 102 H C 0.848 175.999 175.328 -0.295 0.000 1.145 102 H CA 0.326 56.188 56.048 -0.309 0.000 0.964 102 H CB 0.945 30.448 29.762 -0.433 0.000 1.722 102 H HN 0.254 nan 8.280 nan 0.000 0.573 103 A N 1.443 124.175 122.820 -0.146 0.000 1.978 103 A HA -0.180 4.141 4.320 0.000 0.000 0.220 103 A C 2.285 179.794 177.584 -0.125 0.000 1.170 103 A CA 1.541 53.504 52.037 -0.124 0.000 0.636 103 A CB -0.056 18.889 19.000 -0.093 0.000 0.810 103 A HN 0.457 nan 8.150 nan 0.000 0.448 104 E N 0.774 120.891 120.200 -0.138 0.000 2.409 104 E HA -0.168 4.183 4.350 0.000 0.000 0.198 104 E C 1.103 177.622 176.600 -0.136 0.000 1.024 104 E CA 1.281 57.617 56.400 -0.107 0.000 0.861 104 E CB -0.290 29.347 29.700 -0.105 0.000 0.788 104 E HN 0.674 nan 8.360 nan 0.000 0.521 105 K N 0.278 120.520 120.400 -0.263 0.000 2.374 105 K HA 0.082 4.403 4.320 0.000 0.000 0.196 105 K C -0.198 176.315 176.600 -0.145 0.000 1.023 105 K CA 0.140 56.209 56.287 -0.362 0.000 1.103 105 K CB 0.097 31.952 32.500 -1.075 0.000 0.848 105 K HN -0.044 nan 8.250 nan 0.000 0.528 106 N N 0.544 119.187 118.700 -0.096 0.000 2.738 106 N HA -0.153 4.587 4.740 0.000 0.000 0.249 106 N C -1.647 173.931 175.510 0.113 0.000 1.047 106 N CA 0.719 53.734 53.050 -0.057 0.000 0.707 106 N CB -1.190 37.398 38.487 0.168 0.000 0.937 106 N HN 0.255 nan 8.380 nan 0.000 0.545 107 W N 0.633 121.840 121.300 -0.155 0.000 2.332 107 W HA 0.496 5.156 4.660 0.000 0.000 0.306 107 W C 0.384 176.835 176.519 -0.113 0.000 1.149 107 W CA -0.618 56.712 57.345 -0.025 0.000 1.271 107 W CB -0.298 29.178 29.460 0.027 0.000 1.243 107 W HN -0.018 nan 8.180 nan 0.000 0.459 108 F N 1.200 121.281 119.950 0.220 0.000 2.483 108 F HA 0.474 5.001 4.527 0.000 0.000 0.329 108 F C 0.419 176.301 175.800 0.137 0.000 1.064 108 F CA -1.347 56.748 58.000 0.157 0.000 0.986 108 F CB 0.591 39.623 39.000 0.054 0.000 1.218 108 F HN -0.277 nan 8.300 nan 0.000 0.484 109 V N 1.581 121.701 119.914 0.344 0.000 2.508 109 V HA 0.609 4.729 4.120 0.000 0.000 0.281 109 V C 0.372 176.652 176.094 0.309 0.000 1.041 109 V CA 0.119 62.507 62.300 0.147 0.000 1.016 109 V CB 0.394 32.124 31.823 -0.154 0.000 0.984 109 V HN 0.888 nan 8.190 nan 0.000 0.478 110 G N 4.462 113.399 108.800 0.229 0.000 2.698 110 G HA2 0.670 4.630 3.960 0.000 0.000 0.293 110 G HA3 0.670 4.630 3.960 0.000 0.000 0.293 110 G C -1.817 173.142 174.900 0.099 0.000 1.437 110 G CA -0.714 44.510 45.100 0.206 0.000 0.852 110 G HN 0.566 nan 8.290 nan 0.000 0.499 111 L N 1.461 122.684 121.223 -0.000 0.000 2.385 111 L HA 0.386 4.726 4.340 0.000 0.000 0.273 111 L C -0.102 176.695 176.870 -0.122 0.000 0.990 111 L CA -1.251 53.553 54.840 -0.061 0.000 0.821 111 L CB 2.298 44.325 42.059 -0.055 0.000 1.279 111 L HN 0.796 nan 8.230 nan 0.000 0.412 112 N N 2.369 121.000 118.700 -0.114 0.000 2.294 112 N HA 0.123 4.864 4.740 0.000 0.000 0.248 112 N C 0.477 175.939 175.510 -0.079 0.000 1.300 112 N CA -0.452 52.536 53.050 -0.104 0.000 0.925 112 N CB 0.566 39.001 38.487 -0.087 0.000 1.188 112 N HN 0.349 nan 8.380 nan 0.000 0.512 113 K N -0.846 119.525 120.400 -0.049 0.000 2.209 113 K HA -0.068 4.252 4.320 0.000 0.000 0.204 113 K C 1.436 178.096 176.600 0.100 0.000 1.048 113 K CA 1.400 57.694 56.287 0.013 0.000 0.940 113 K CB -0.624 31.867 32.500 -0.016 0.000 0.729 113 K HN 0.696 nan 8.250 nan 0.000 0.451 114 A N 0.511 123.327 122.820 -0.007 0.000 2.206 114 A HA 0.203 4.523 4.320 0.000 0.000 0.211 114 A C 1.397 178.834 177.584 -0.245 0.000 1.158 114 A CA 1.000 53.014 52.037 -0.038 0.000 0.761 114 A CB -0.306 18.663 19.000 -0.052 0.000 0.801 114 A HN 0.403 nan 8.150 nan 0.000 0.473 115 G N -1.176 107.303 108.800 -0.536 0.000 2.132 115 G HA2 -0.191 3.769 3.960 0.000 0.000 0.234 115 G HA3 -0.191 3.769 3.960 0.000 0.000 0.234 115 G C 0.175 174.821 174.900 -0.423 0.000 0.989 115 G CA 0.298 44.756 45.100 -1.069 0.000 0.676 115 G HN 0.639 nan 8.290 nan 0.000 0.522 116 S N -0.566 114.988 115.700 -0.243 0.000 2.525 116 S HA 0.559 5.029 4.470 0.000 0.000 0.290 116 S C 0.805 175.344 174.600 -0.102 0.000 1.152 116 S CA -0.416 57.701 58.200 -0.138 0.000 1.072 116 S CB 1.519 64.659 63.200 -0.100 0.000 1.027 116 S HN 0.559 nan 8.310 nan 0.000 0.500 117 C N 3.603 122.863 119.300 -0.067 0.000 2.642 117 C HA 0.168 4.628 4.460 0.000 0.000 0.420 117 C C 1.093 176.054 174.990 -0.048 0.000 1.349 117 C CA -0.340 58.655 59.018 -0.039 0.000 1.821 117 C CB -0.851 26.877 27.740 -0.020 0.000 2.637 117 C HN 0.738 nan 8.230 nan 0.000 0.605 118 K N 1.995 122.370 120.400 -0.042 0.000 2.098 118 K HA 0.394 4.714 4.320 0.000 0.000 0.257 118 K C 0.130 176.683 176.600 -0.079 0.000 0.999 118 K CA -0.346 55.904 56.287 -0.061 0.000 0.924 118 K CB 0.729 33.191 32.500 -0.063 0.000 1.028 118 K HN 0.608 nan 8.250 nan 0.000 0.466 119 R N 0.093 120.522 120.500 -0.118 0.000 2.459 119 R HA 0.090 4.430 4.340 0.000 0.000 0.281 119 R C 1.462 177.585 176.300 -0.295 0.000 1.050 119 R CA -0.186 55.791 56.100 -0.206 0.000 1.055 119 R CB 0.799 30.967 30.300 -0.220 0.000 1.045 119 R HN 0.917 nan 8.270 nan 0.000 0.495 120 G N 3.046 111.529 108.800 -0.529 0.000 2.556 120 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 120 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 120 G C -1.013 173.459 174.900 -0.713 0.000 1.156 120 G CA 0.733 45.370 45.100 -0.772 0.000 0.766 120 G HN 0.482 nan 8.290 nan 0.000 0.583 121 P HA -0.012 nan 4.420 nan 0.000 0.222 121 P C 1.697 179.010 177.300 0.022 0.000 1.147 121 P CA 0.712 63.743 63.100 -0.115 0.000 0.790 121 P CB 0.172 31.823 31.700 -0.081 0.000 0.780 122 R N -0.859 119.611 120.500 -0.049 0.000 2.317 122 R HA 0.149 4.489 4.340 0.000 0.000 0.208 122 R C 0.848 177.162 176.300 0.024 0.000 0.914 122 R CA 0.502 56.610 56.100 0.013 0.000 1.060 122 R CB -0.655 29.623 30.300 -0.036 0.000 1.015 122 R HN 0.295 nan 8.270 nan 0.000 0.498 123 T N -0.607 113.979 114.554 0.053 0.000 2.943 123 T HA 0.556 4.906 4.350 0.000 0.000 0.284 123 T C -0.336 174.470 174.700 0.177 0.000 1.015 123 T CA -0.652 61.459 62.100 0.018 0.000 1.042 123 T CB 1.693 70.658 68.868 0.161 0.000 1.055 123 T HN 0.473 nan 8.240 nan 0.000 0.500 124 H N -2.090 116.992 119.070 0.019 0.000 3.005 124 H HA 0.425 4.981 4.556 0.000 0.000 0.311 124 H C -1.811 173.421 175.328 -0.160 0.000 1.366 124 H CA -1.230 54.878 56.048 0.099 0.000 1.210 124 H CB -0.411 29.436 29.762 0.141 0.000 1.894 124 H HN 0.567 nan 8.280 nan 0.000 0.520 125 Y N 0.928 121.351 120.300 0.206 0.000 2.788 125 Y HA 0.261 4.811 4.550 0.000 0.000 0.341 125 Y C 2.004 177.956 175.900 0.088 0.000 1.258 125 Y CA 2.627 60.755 58.100 0.046 0.000 1.503 125 Y CB 0.383 38.962 38.460 0.198 0.000 1.325 125 Y HN 1.190 nan 8.280 nan 0.000 0.614 126 G N 1.215 110.113 108.800 0.163 0.000 2.234 126 G HA2 -0.235 3.725 3.960 0.000 0.000 0.235 126 G HA3 -0.235 3.725 3.960 0.000 0.000 0.235 126 G C 0.162 175.042 174.900 -0.034 0.000 0.997 126 G CA -0.065 45.094 45.100 0.097 0.000 0.623 126 G HN 0.558 nan 8.290 nan 0.000 0.514 127 Q N 0.045 119.724 119.800 -0.202 0.000 2.368 127 Q HA 0.495 4.835 4.340 0.000 0.000 0.237 127 Q C 1.000 176.829 176.000 -0.285 0.000 0.987 127 Q CA -0.416 55.214 55.803 -0.289 0.000 0.896 127 Q CB 0.683 29.136 28.738 -0.475 0.000 1.241 127 Q HN 0.085 nan 8.270 nan 0.000 0.485 128 K N 0.567 120.809 120.400 -0.263 0.000 2.262 128 K HA 0.030 4.350 4.320 0.000 0.000 0.200 128 K C 1.708 178.087 176.600 -0.368 0.000 1.049 128 K CA 0.775 56.876 56.287 -0.310 0.000 0.979 128 K CB -0.120 32.234 32.500 -0.245 0.000 0.773 128 K HN 0.655 nan 8.250 nan 0.000 0.474 129 A N 2.251 124.880 122.820 -0.319 0.000 2.024 129 A HA -0.136 4.185 4.320 0.000 0.000 0.220 129 A C 2.032 179.416 177.584 -0.332 0.000 1.164 129 A CA 1.396 53.250 52.037 -0.305 0.000 0.643 129 A CB -0.747 18.117 19.000 -0.226 0.000 0.806 129 A HN 0.457 nan 8.150 nan 0.000 0.451 130 I N -3.201 117.172 120.570 -0.329 0.000 3.793 130 I HA 0.284 4.454 4.170 0.000 0.000 0.315 130 I C -0.257 175.775 176.117 -0.142 0.000 1.275 130 I CA -0.106 61.085 61.300 -0.182 0.000 1.214 130 I CB -0.122 37.617 38.000 -0.436 0.000 1.018 130 I HN 0.008 nan 8.210 nan 0.000 0.439 131 L N 2.226 123.194 121.223 -0.426 0.000 2.261 131 L HA 0.449 4.789 4.340 0.000 0.000 0.289 131 L C -0.912 175.656 176.870 -0.504 0.000 1.059 131 L CA -0.236 54.346 54.840 -0.430 0.000 0.816 131 L CB 0.486 42.012 42.059 -0.887 0.000 1.191 131 L HN 0.013 nan 8.230 nan 0.000 0.431 132 F N 3.466 123.455 119.950 0.064 0.000 2.507 132 F HA 0.617 5.144 4.527 0.000 0.000 0.327 132 F C -0.033 175.939 175.800 0.287 0.000 1.068 132 F CA -0.663 57.437 58.000 0.166 0.000 0.965 132 F CB 1.793 40.931 39.000 0.231 0.000 1.192 132 F HN 0.201 nan 8.300 nan 0.000 0.476 133 L N 4.026 125.538 121.223 0.482 0.000 2.381 133 L HA 0.459 4.799 4.340 0.000 0.000 0.274 133 L C -2.519 174.551 176.870 0.334 0.000 0.988 133 L CA -2.053 52.992 54.840 0.342 0.000 0.824 133 L CB 2.713 44.966 42.059 0.322 0.000 1.263 133 L HN 0.290 nan 8.230 nan 0.000 0.410 134 P HA 0.264 nan 4.420 nan 0.000 0.282 134 P C -1.160 176.235 177.300 0.158 0.000 1.262 134 P CA -0.090 63.134 63.100 0.206 0.000 0.773 134 P CB 1.070 32.868 31.700 0.163 0.000 0.879 135 L N 5.470 126.798 121.223 0.174 0.000 2.323 135 L HA 0.565 4.905 4.340 0.000 0.000 0.265 135 L C -2.111 174.799 176.870 0.067 0.000 1.012 135 L CA -2.870 52.041 54.840 0.117 0.000 0.820 135 L CB 2.461 44.612 42.059 0.154 0.000 1.334 135 L HN 0.174 nan 8.230 nan 0.000 0.427 136 P HA 0.081 nan 4.420 nan 0.000 0.272 136 P C -0.322 176.961 177.300 -0.027 0.000 1.223 136 P CA -0.216 62.886 63.100 0.004 0.000 0.784 136 P CB 1.068 32.767 31.700 -0.003 0.000 0.923 137 V N 0.000 119.891 119.914 -0.038 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 31.785 31.823 -0.063 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556