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 1e6m_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISAWNMP NMDGLELLKT IRADGAMSAL PVLMVTAEAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 2 S CB 0.000 63.217 63.200 0.028 0.000 0.593 3 D N 0.193 120.622 120.400 0.049 0.000 2.358 3 D HA 0.306 4.946 4.640 -0.000 0.000 0.287 3 D C 0.480 176.878 176.300 0.164 0.000 1.181 3 D CA -0.194 53.835 54.000 0.049 0.000 1.103 3 D CB 0.342 41.151 40.800 0.014 0.000 1.168 3 D HN 0.159 nan 8.370 nan 0.000 0.552 4 K N 0.529 120.959 120.400 0.049 0.000 2.439 4 K HA -0.026 4.294 4.320 -0.000 0.000 0.197 4 K C 1.205 177.974 176.600 0.282 0.000 1.041 4 K CA 0.625 56.892 56.287 -0.034 0.000 0.970 4 K CB -0.001 32.348 32.500 -0.252 0.000 0.773 4 K HN 0.313 nan 8.250 nan 0.000 0.479 5 E N 0.619 120.950 120.200 0.219 0.000 2.476 5 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 5 E C 0.230 176.964 176.600 0.223 0.000 1.064 5 E CA -0.283 56.237 56.400 0.201 0.000 0.866 5 E CB -0.285 29.473 29.700 0.097 0.000 0.952 5 E HN 0.053 nan 8.360 nan 0.000 0.492 6 L N 2.104 123.504 121.223 0.294 0.000 2.559 6 L HA -0.030 4.310 4.340 -0.000 0.000 0.274 6 L C 0.341 177.282 176.870 0.119 0.000 1.205 6 L CA 0.491 55.406 54.840 0.125 0.000 0.907 6 L CB 0.258 42.351 42.059 0.056 0.000 1.153 6 L HN -0.196 nan 8.230 nan 0.000 0.490 7 K N 4.906 125.315 120.400 0.015 0.000 2.316 7 K HA 0.274 4.593 4.320 -0.000 0.000 0.289 7 K C -1.043 175.603 176.600 0.076 0.000 1.070 7 K CA -0.314 56.016 56.287 0.073 0.000 0.928 7 K CB 0.272 32.717 32.500 -0.093 0.000 1.039 7 K HN 0.420 nan 8.250 nan 0.000 0.480 8 F N 3.890 123.943 119.950 0.172 0.000 2.397 8 F HA 0.364 4.892 4.527 0.002 0.000 0.331 8 F C -0.088 175.887 175.800 0.291 0.000 1.090 8 F CA -0.965 57.161 58.000 0.210 0.000 1.065 8 F CB 1.028 40.073 39.000 0.074 0.000 1.184 8 F HN 0.315 nan 8.300 nan 0.000 0.499 9 L N 3.551 125.007 121.223 0.387 0.000 2.342 9 L HA 0.614 4.954 4.340 -0.000 0.000 0.276 9 L C -1.252 175.729 176.870 0.185 0.000 0.997 9 L CA -0.536 54.429 54.840 0.209 0.000 0.838 9 L CB 1.253 43.248 42.059 -0.107 0.000 1.224 9 L HN 0.329 nan 8.230 nan 0.000 0.416 10 V N 5.944 125.961 119.914 0.172 0.000 2.383 10 V HA 0.497 4.617 4.120 -0.000 0.000 0.275 10 V C -0.284 175.873 176.094 0.105 0.000 1.036 10 V CA -0.589 61.801 62.300 0.149 0.000 0.889 10 V CB 1.557 33.464 31.823 0.139 0.000 0.985 10 V HN 0.499 nan 8.190 nan 0.000 0.459 11 V N 4.249 124.222 119.914 0.098 0.000 2.378 11 V HA 0.658 4.778 4.120 -0.000 0.000 0.288 11 V C -0.570 175.582 176.094 0.097 0.000 1.016 11 V CA -0.330 62.013 62.300 0.072 0.000 0.840 11 V CB 1.541 33.387 31.823 0.038 0.000 0.994 11 V HN 0.928 nan 8.190 nan 0.000 0.431 12 D N 2.704 123.162 120.400 0.096 0.000 2.787 12 D HA 0.122 4.761 4.640 -0.000 0.000 0.215 12 D C 0.044 176.406 176.300 0.104 0.000 1.246 12 D CA -0.282 53.801 54.000 0.139 0.000 0.798 12 D CB 2.569 43.481 40.800 0.187 0.000 1.649 12 D HN 0.652 nan 8.370 nan 0.000 0.507 13 D N 1.485 121.932 120.400 0.078 0.000 2.347 13 D HA -0.072 4.568 4.640 -0.000 0.000 0.215 13 D C 0.364 176.561 176.300 -0.171 0.000 0.976 13 D CA 0.235 54.190 54.000 -0.076 0.000 0.884 13 D CB -0.073 40.625 40.800 -0.170 0.000 0.915 13 D HN 0.129 nan 8.370 nan 0.000 0.526 14 F N 2.037 122.004 119.950 0.029 0.000 2.350 14 F HA 0.154 4.680 4.527 -0.001 0.000 0.365 14 F C 1.921 177.734 175.800 0.022 0.000 1.122 14 F CA -0.741 57.273 58.000 0.024 0.000 1.139 14 F CB 1.604 40.619 39.000 0.025 0.000 1.220 14 F HN -0.160 nan 8.300 nan 0.000 0.499 15 S N 0.016 115.801 115.700 0.142 0.000 2.400 15 S HA -0.209 4.261 4.470 -0.000 0.000 0.232 15 S C 1.901 176.562 174.600 0.101 0.000 1.025 15 S CA 1.812 60.070 58.200 0.098 0.000 0.993 15 S CB -0.638 62.596 63.200 0.057 0.000 0.808 15 S HN 0.647 nan 8.310 nan 0.000 0.478 16 T N 2.293 116.921 114.554 0.123 0.000 2.746 16 T HA 0.066 4.416 4.350 -0.000 0.000 0.267 16 T C 1.858 176.589 174.700 0.051 0.000 1.039 16 T CA 1.408 63.552 62.100 0.074 0.000 1.142 16 T CB -0.320 68.588 68.868 0.067 0.000 0.866 16 T HN 0.234 nan 8.240 nan 0.000 0.444 17 M N 1.004 120.654 119.600 0.083 0.000 2.132 17 M HA 0.029 4.509 4.480 -0.000 0.000 0.263 17 M C 2.293 178.629 176.300 0.059 0.000 1.065 17 M CA 1.371 56.697 55.300 0.043 0.000 1.122 17 M CB -0.887 31.756 32.600 0.073 0.000 1.365 17 M HN 0.201 nan 8.290 nan 0.000 0.411 18 R N -0.651 119.904 120.500 0.091 0.000 2.091 18 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 18 R C 2.230 178.563 176.300 0.055 0.000 1.136 18 R CA 1.182 57.331 56.100 0.082 0.000 0.959 18 R CB -0.343 30.008 30.300 0.085 0.000 0.856 18 R HN 0.452 nan 8.270 nan 0.000 0.437 19 R N 0.397 120.922 120.500 0.041 0.000 2.092 19 R HA -0.033 4.307 4.340 -0.000 0.000 0.231 19 R C 2.374 178.675 176.300 0.003 0.000 1.119 19 R CA 1.056 57.170 56.100 0.023 0.000 0.970 19 R CB -0.337 29.975 30.300 0.020 0.000 0.864 19 R HN 0.241 nan 8.270 nan 0.000 0.440 20 I N 0.442 121.003 120.570 -0.016 0.000 2.127 20 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 20 I C 2.337 178.425 176.117 -0.048 0.000 1.075 20 I CA 1.396 62.660 61.300 -0.060 0.000 1.334 20 I CB -0.316 37.613 38.000 -0.119 0.000 1.040 20 I HN -0.034 nan 8.210 nan 0.000 0.405 21 V N 0.769 120.679 119.914 -0.007 0.000 2.407 21 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 21 V C 2.608 178.714 176.094 0.020 0.000 1.055 21 V CA 2.002 64.336 62.300 0.056 0.000 1.049 21 V CB -0.840 31.063 31.823 0.134 0.000 0.662 21 V HN 0.421 nan 8.190 nan 0.000 0.455 22 R N 0.464 120.974 120.500 0.017 0.000 2.083 22 R HA -0.223 4.117 4.340 -0.000 0.000 0.237 22 R C 2.097 178.393 176.300 -0.008 0.000 1.137 22 R CA 2.464 58.568 56.100 0.006 0.000 0.951 22 R CB -0.304 30.010 30.300 0.025 0.000 0.851 22 R HN 0.564 nan 8.270 nan 0.000 0.434 23 N N -0.067 118.629 118.700 -0.007 0.000 2.270 23 N HA -0.052 4.688 4.740 -0.000 0.000 0.181 23 N C 1.577 177.080 175.510 -0.011 0.000 1.016 23 N CA 0.908 53.952 53.050 -0.010 0.000 0.870 23 N CB 0.033 38.512 38.487 -0.014 0.000 0.979 23 N HN 0.201 nan 8.380 nan 0.000 0.431 24 L N -0.077 121.142 121.223 -0.008 0.000 2.141 24 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 24 L C 1.779 178.657 176.870 0.013 0.000 1.094 24 L CA 0.774 55.622 54.840 0.013 0.000 0.763 24 L CB -0.301 41.790 42.059 0.053 0.000 0.908 24 L HN 0.217 nan 8.230 nan 0.000 0.437 25 L N -0.506 120.703 121.223 -0.023 0.000 2.109 25 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 25 L C 2.591 179.472 176.870 0.018 0.000 1.086 25 L CA 1.158 55.969 54.840 -0.047 0.000 0.760 25 L CB -0.338 41.558 42.059 -0.272 0.000 0.910 25 L HN 0.161 nan 8.230 nan 0.000 0.437 26 K N -0.144 120.253 120.400 -0.004 0.000 2.147 26 K HA -0.235 4.085 4.320 -0.000 0.000 0.205 26 K C 1.994 178.584 176.600 -0.017 0.000 1.049 26 K CA 1.327 57.611 56.287 -0.004 0.000 0.936 26 K CB -0.048 32.450 32.500 -0.003 0.000 0.722 26 K HN 0.316 nan 8.250 nan 0.000 0.446 27 E N 1.057 121.250 120.200 -0.010 0.000 2.150 27 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 27 E C 1.711 178.295 176.600 -0.025 0.000 0.985 27 E CA 0.691 57.082 56.400 -0.015 0.000 0.814 27 E CB 0.112 29.809 29.700 -0.004 0.000 0.752 27 E HN 0.248 nan 8.360 nan 0.000 0.466 28 L N -1.018 120.197 121.223 -0.013 0.000 2.418 28 L HA 0.159 4.499 4.340 -0.000 0.000 0.218 28 L C 1.593 178.338 176.870 -0.209 0.000 1.125 28 L CA 0.659 55.476 54.840 -0.039 0.000 0.835 28 L CB 0.202 42.318 42.059 0.096 0.000 0.953 28 L HN 0.452 nan 8.230 nan 0.000 0.454 29 G N -0.679 107.998 108.800 -0.205 0.000 2.192 29 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.193 29 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.193 29 G C -0.079 174.604 174.900 -0.361 0.000 0.999 29 G CA -0.708 44.214 45.100 -0.298 0.000 0.659 29 G HN 0.109 nan 8.290 nan 0.000 0.503 30 F N 2.304 122.220 119.950 -0.055 0.000 2.335 30 F HA 0.458 4.986 4.527 0.001 0.000 0.365 30 F C 1.201 176.961 175.800 -0.067 0.000 1.122 30 F CA -0.973 56.990 58.000 -0.062 0.000 1.151 30 F CB 0.872 39.716 39.000 -0.261 0.000 1.282 30 F HN -0.035 nan 8.300 nan 0.000 0.513 31 N N 2.011 120.804 118.700 0.154 0.000 2.325 31 N HA -0.009 4.731 4.740 -0.000 0.000 0.182 31 N C -0.341 175.246 175.510 0.129 0.000 1.088 31 N CA 0.187 53.297 53.050 0.100 0.000 0.879 31 N CB 0.143 38.665 38.487 0.058 0.000 0.983 31 N HN 0.541 nan 8.380 nan 0.000 0.471 32 N N 1.130 119.954 118.700 0.206 0.000 2.663 32 N HA 0.211 4.951 4.740 -0.000 0.000 0.250 32 N C -1.151 174.520 175.510 0.267 0.000 1.129 32 N CA -0.106 53.065 53.050 0.203 0.000 0.995 32 N CB 0.942 39.545 38.487 0.192 0.000 1.324 32 N HN -0.166 nan 8.380 nan 0.000 0.512 33 V N 1.000 121.031 119.914 0.196 0.000 2.735 33 V HA 0.433 4.553 4.120 -0.000 0.000 0.310 33 V C -0.193 176.015 176.094 0.190 0.000 1.061 33 V CA -0.803 61.629 62.300 0.220 0.000 0.913 33 V CB 2.259 34.159 31.823 0.128 0.000 1.005 33 V HN 0.388 nan 8.190 nan 0.000 0.428 34 E N 2.001 122.347 120.200 0.243 0.000 2.378 34 E HA 0.698 5.048 4.350 -0.000 0.000 0.265 34 E C -1.112 175.591 176.600 0.173 0.000 0.932 34 E CA -0.736 55.793 56.400 0.215 0.000 0.795 34 E CB 2.904 32.799 29.700 0.325 0.000 1.296 34 E HN 0.762 nan 8.360 nan 0.000 0.438 35 E N -0.276 119.999 120.200 0.124 0.000 2.369 35 E HA 0.771 5.121 4.350 -0.000 0.000 0.270 35 E C -1.284 175.350 176.600 0.058 0.000 0.909 35 E CA -1.008 55.446 56.400 0.090 0.000 0.775 35 E CB 2.356 32.103 29.700 0.078 0.000 1.270 35 E HN 0.454 nan 8.360 nan 0.000 0.445 36 A N 0.964 123.808 122.820 0.041 0.000 2.475 36 A HA 0.371 4.691 4.320 -0.000 0.000 0.301 36 A C -0.046 177.549 177.584 0.019 0.000 1.059 36 A CA -0.672 51.374 52.037 0.015 0.000 0.710 36 A CB 1.040 20.032 19.000 -0.015 0.000 1.288 36 A HN 0.824 nan 8.150 nan 0.000 0.408 37 E N 0.275 120.478 120.200 0.005 0.000 2.452 37 E HA 0.244 4.593 4.350 -0.000 0.000 0.197 37 E C -0.254 176.338 176.600 -0.014 0.000 1.022 37 E CA 0.612 57.011 56.400 -0.003 0.000 0.890 37 E CB 0.109 29.799 29.700 -0.015 0.000 0.918 37 E HN 0.689 nan 8.360 nan 0.000 0.496 38 D N -1.624 118.766 120.400 -0.017 0.000 2.713 38 D HA 0.135 4.775 4.640 -0.000 0.000 0.306 38 D C 0.883 177.164 176.300 -0.033 0.000 1.299 38 D CA -0.277 53.708 54.000 -0.026 0.000 0.823 38 D CB 0.184 40.962 40.800 -0.036 0.000 1.353 38 D HN -0.128 nan 8.370 nan 0.000 0.447 39 G N -0.483 108.291 108.800 -0.044 0.000 2.418 39 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 39 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 39 G C 1.371 176.240 174.900 -0.052 0.000 1.158 39 G CA 1.430 46.498 45.100 -0.054 0.000 0.771 39 G HN 0.325 nan 8.290 nan 0.000 0.545 40 V N 1.293 121.179 119.914 -0.046 0.000 2.295 40 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 40 V C 2.486 178.557 176.094 -0.038 0.000 1.049 40 V CA 2.277 64.553 62.300 -0.040 0.000 1.024 40 V CB -0.504 31.298 31.823 -0.035 0.000 0.648 40 V HN 0.431 nan 8.190 nan 0.000 0.447 41 D N 0.313 120.693 120.400 -0.034 0.000 2.123 41 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 41 D C 2.095 178.370 176.300 -0.043 0.000 0.992 41 D CA 1.597 55.579 54.000 -0.029 0.000 0.833 41 D CB -0.145 40.642 40.800 -0.021 0.000 0.954 41 D HN 0.376 nan 8.370 nan 0.000 0.455 42 A N 0.078 122.865 122.820 -0.055 0.000 1.877 42 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 42 A C 2.466 179.984 177.584 -0.110 0.000 1.186 42 A CA 1.204 53.188 52.037 -0.088 0.000 0.620 42 A CB -0.862 18.091 19.000 -0.078 0.000 0.822 42 A HN 0.367 nan 8.150 nan 0.000 0.443 43 L N -0.604 120.571 121.223 -0.080 0.000 2.046 43 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 43 L C 2.363 179.199 176.870 -0.058 0.000 1.077 43 L CA 1.673 56.470 54.840 -0.072 0.000 0.747 43 L CB -0.725 41.302 42.059 -0.054 0.000 0.896 43 L HN 0.508 nan 8.230 nan 0.000 0.432 44 N N -0.183 118.491 118.700 -0.044 0.000 2.149 44 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 44 N C 1.757 177.257 175.510 -0.016 0.000 1.019 44 N CA 1.181 54.218 53.050 -0.023 0.000 0.857 44 N CB 0.054 38.532 38.487 -0.015 0.000 0.997 44 N HN 0.328 nan 8.380 nan 0.000 0.426 45 K N 0.568 120.941 120.400 -0.045 0.000 2.116 45 K HA 0.033 4.353 4.320 -0.000 0.000 0.203 45 K C 1.871 178.436 176.600 -0.059 0.000 1.052 45 K CA 0.537 56.807 56.287 -0.029 0.000 0.952 45 K CB 0.009 32.465 32.500 -0.073 0.000 0.729 45 K HN 0.150 nan 8.250 nan 0.000 0.446 46 L N 1.360 122.469 121.223 -0.191 0.000 2.191 46 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 46 L C 2.239 179.120 176.870 0.018 0.000 1.103 46 L CA 0.838 55.577 54.840 -0.169 0.000 0.769 46 L CB -0.319 41.631 42.059 -0.180 0.000 0.908 46 L HN 0.220 nan 8.230 nan 0.000 0.438 47 Q N -0.223 119.586 119.800 0.014 0.000 2.364 47 Q HA -0.108 4.232 4.340 -0.000 0.000 0.209 47 Q C 2.225 178.265 176.000 0.067 0.000 0.977 47 Q CA 1.340 57.163 55.803 0.032 0.000 0.885 47 Q CB -0.229 28.519 28.738 0.016 0.000 0.941 47 Q HN 0.526 nan 8.270 nan 0.000 0.464 48 A N 0.518 123.406 122.820 0.114 0.000 2.206 48 A HA 0.335 4.654 4.320 -0.000 0.000 0.211 48 A C 1.097 178.757 177.584 0.128 0.000 1.158 48 A CA 0.839 52.949 52.037 0.121 0.000 0.761 48 A CB -0.471 18.618 19.000 0.147 0.000 0.801 48 A HN 0.380 nan 8.150 nan 0.000 0.473 49 G N -2.373 106.537 108.800 0.183 0.000 2.915 49 G HA2 0.282 4.242 3.960 -0.000 0.000 0.337 49 G HA3 0.282 4.242 3.960 -0.000 0.000 0.337 49 G C 1.163 176.110 174.900 0.079 0.000 1.477 49 G CA 0.375 45.566 45.100 0.152 0.000 0.916 49 G HN 2.069 nan 8.290 nan 0.000 0.550 50 G N -2.161 106.648 108.800 0.015 0.000 2.259 50 G HA2 -0.110 3.849 3.960 -0.000 0.000 0.217 50 G HA3 -0.110 3.849 3.960 -0.000 0.000 0.217 50 G C 0.560 175.356 174.900 -0.174 0.000 1.001 50 G CA 0.759 45.785 45.100 -0.122 0.000 0.627 50 G HN 1.646 nan 8.290 nan 0.000 0.501 51 Y N 0.919 121.219 120.300 -0.001 0.000 2.411 51 Y HA 0.428 4.977 4.550 -0.001 0.000 0.333 51 Y C 1.695 177.570 175.900 -0.042 0.000 1.186 51 Y CA 1.156 59.248 58.100 -0.013 0.000 1.381 51 Y CB 1.489 39.946 38.460 -0.004 0.000 1.273 51 Y HN 0.150 nan 8.280 nan 0.000 0.546 52 G N 1.861 110.698 108.800 0.063 0.000 3.079 52 G HA2 0.174 4.134 3.960 -0.000 0.000 0.233 52 G HA3 0.174 4.134 3.960 -0.000 0.000 0.233 52 G C -0.859 174.023 174.900 -0.029 0.000 1.062 52 G CA 0.200 45.293 45.100 -0.012 0.000 0.809 52 G HN 0.428 nan 8.290 nan 0.000 0.535 53 F N -0.085 119.713 119.950 -0.253 0.000 2.688 53 F HA 0.563 5.093 4.527 0.005 0.000 0.308 53 F C -1.514 174.215 175.800 -0.119 0.000 1.117 53 F CA -0.958 56.874 58.000 -0.281 0.000 0.976 53 F CB 2.061 40.651 39.000 -0.684 0.000 1.291 53 F HN -0.134 nan 8.300 nan 0.000 0.439 54 V N 5.813 125.809 119.914 0.138 0.000 2.531 54 V HA 0.526 4.646 4.120 -0.000 0.000 0.301 54 V C -0.518 175.730 176.094 0.258 0.000 1.034 54 V CA -0.668 61.724 62.300 0.153 0.000 0.865 54 V CB 1.963 33.786 31.823 -0.000 0.000 0.995 54 V HN 0.542 nan 8.190 nan 0.000 0.424 55 I N 3.562 124.294 120.570 0.269 0.000 2.382 55 I HA 0.543 4.713 4.170 -0.000 0.000 0.286 55 I C -0.107 176.105 176.117 0.159 0.000 1.002 55 I CA -0.015 61.425 61.300 0.233 0.000 1.135 55 I CB 1.841 39.979 38.000 0.231 0.000 1.288 55 I HN 0.616 nan 8.210 nan 0.000 0.448 56 S N 4.629 120.411 115.700 0.137 0.000 2.536 56 S HA 0.782 5.252 4.470 -0.000 0.000 0.287 56 S C -0.386 174.304 174.600 0.151 0.000 1.101 56 S CA -0.466 57.804 58.200 0.118 0.000 0.950 56 S CB 1.639 64.880 63.200 0.069 0.000 1.056 56 S HN 0.661 nan 8.310 nan 0.000 0.481 57 A N 4.139 127.053 122.820 0.155 0.000 2.407 57 A HA 0.339 4.659 4.320 -0.000 0.000 0.248 57 A C 0.854 178.563 177.584 0.208 0.000 1.082 57 A CA -0.469 51.688 52.037 0.201 0.000 0.785 57 A CB 0.062 19.185 19.000 0.205 0.000 1.020 57 A HN 1.090 nan 8.150 nan 0.000 0.489 58 W N 2.564 123.909 121.300 0.074 0.000 2.443 58 W HA -0.023 4.635 4.660 -0.004 0.000 0.296 58 W C 0.284 176.834 176.519 0.052 0.000 1.202 58 W CA 1.154 58.530 57.345 0.052 0.000 1.312 58 W CB -0.051 29.434 29.460 0.042 0.000 1.120 58 W HN 0.734 nan 8.180 nan 0.000 0.536 59 N N 1.524 120.388 118.700 0.273 0.000 2.457 59 N HA 0.267 5.006 4.740 -0.000 0.000 0.250 59 N C -1.219 174.365 175.510 0.122 0.000 0.982 59 N CA 0.015 53.167 53.050 0.171 0.000 0.941 59 N CB 0.291 38.937 38.487 0.266 0.000 1.120 59 N HN -0.086 nan 8.380 nan 0.000 0.505 60 M N 3.291 122.908 119.600 0.029 0.000 2.484 60 M HA 0.444 4.924 4.480 -0.000 0.000 0.289 60 M C -2.510 173.777 176.300 -0.022 0.000 1.206 60 M CA -1.685 53.623 55.300 0.013 0.000 0.892 60 M CB 2.771 35.370 32.600 -0.003 0.000 1.712 60 M HN 0.350 nan 8.290 nan 0.000 0.462 61 P HA 0.343 nan 4.420 nan 0.000 0.276 61 P C -0.610 176.664 177.300 -0.043 0.000 1.252 61 P CA 0.073 63.152 63.100 -0.035 0.000 0.802 61 P CB 0.870 32.545 31.700 -0.041 0.000 1.035 62 N N -1.582 117.093 118.700 -0.041 0.000 1.710 62 N HA -0.229 4.510 4.740 -0.000 0.000 0.213 62 N C 0.293 175.771 175.510 -0.052 0.000 1.023 62 N CA 1.938 54.962 53.050 -0.043 0.000 4.075 62 N CB -1.248 37.215 38.487 -0.040 0.000 0.686 62 N HN 0.628 nan 8.380 nan 0.000 0.276 63 M N 2.029 121.592 119.600 -0.062 0.000 2.164 63 M HA 0.200 4.680 4.480 -0.000 0.000 0.260 63 M C -1.484 174.756 176.300 -0.100 0.000 0.974 63 M CA -0.604 54.649 55.300 -0.079 0.000 1.020 63 M CB 1.264 33.822 32.600 -0.070 0.000 1.903 63 M HN 0.212 nan 8.290 nan 0.000 0.469 64 D N 3.118 123.432 120.400 -0.143 0.000 2.414 64 D HA 0.282 4.922 4.640 -0.000 0.000 0.259 64 D C 1.111 177.265 176.300 -0.242 0.000 1.269 64 D CA 0.137 54.015 54.000 -0.204 0.000 1.028 64 D CB 0.299 40.922 40.800 -0.296 0.000 1.093 64 D HN 0.657 nan 8.370 nan 0.000 0.545 65 G N -0.968 107.646 108.800 -0.310 0.000 2.422 65 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 65 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 65 G C 1.329 176.042 174.900 -0.312 0.000 1.140 65 G CA 0.723 45.680 45.100 -0.237 0.000 0.775 65 G HN 0.398 nan 8.290 nan 0.000 0.545 66 L N 0.727 121.601 121.223 -0.581 0.000 2.093 66 L HA 0.106 4.446 4.340 -0.000 0.000 0.208 66 L C 2.563 179.287 176.870 -0.244 0.000 1.085 66 L CA 2.412 56.976 54.840 -0.460 0.000 0.755 66 L CB -0.474 41.177 42.059 -0.680 0.000 0.904 66 L HN 0.385 nan 8.230 nan 0.000 0.435 67 E N -0.870 119.190 120.200 -0.233 0.000 2.107 67 E HA -0.230 4.119 4.350 -0.000 0.000 0.191 67 E C 2.108 178.639 176.600 -0.115 0.000 0.982 67 E CA 1.235 57.547 56.400 -0.147 0.000 0.809 67 E CB -0.308 29.310 29.700 -0.136 0.000 0.756 67 E HN 0.415 nan 8.360 nan 0.000 0.459 68 L N 0.403 121.552 121.223 -0.123 0.000 2.056 68 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 68 L C 2.147 178.968 176.870 -0.081 0.000 1.078 68 L CA 1.513 56.297 54.840 -0.092 0.000 0.749 68 L CB -0.738 41.269 42.059 -0.087 0.000 0.901 68 L HN 0.377 nan 8.230 nan 0.000 0.433 69 L N -0.133 121.039 121.223 -0.086 0.000 1.994 69 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 69 L C 2.473 179.310 176.870 -0.056 0.000 1.071 69 L CA 1.952 56.754 54.840 -0.063 0.000 0.745 69 L CB -0.823 41.207 42.059 -0.047 0.000 0.892 69 L HN 0.251 nan 8.230 nan 0.000 0.431 70 K N -1.157 119.206 120.400 -0.061 0.000 2.063 70 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 70 K C 1.890 178.463 176.600 -0.046 0.000 1.048 70 K CA 2.010 58.268 56.287 -0.049 0.000 0.928 70 K CB -0.469 31.999 32.500 -0.053 0.000 0.713 70 K HN 0.447 nan 8.250 nan 0.000 0.442 71 T N 1.663 116.185 114.554 -0.052 0.000 2.777 71 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 71 T C 1.905 176.579 174.700 -0.044 0.000 1.040 71 T CA 1.004 63.076 62.100 -0.046 0.000 1.141 71 T CB -0.152 68.685 68.868 -0.051 0.000 0.868 71 T HN 0.138 nan 8.240 nan 0.000 0.444 72 I N 0.715 121.255 120.570 -0.050 0.000 2.163 72 I HA -0.194 3.976 4.170 -0.000 0.000 0.243 72 I C 2.800 178.892 176.117 -0.043 0.000 1.085 72 I CA 1.211 62.481 61.300 -0.050 0.000 1.347 72 I CB -0.265 37.698 38.000 -0.061 0.000 1.044 72 I HN 0.082 nan 8.210 nan 0.000 0.408 73 R N 0.743 121.218 120.500 -0.042 0.000 2.152 73 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 73 R C 2.053 178.337 176.300 -0.028 0.000 1.117 73 R CA 1.384 57.463 56.100 -0.035 0.000 0.981 73 R CB -0.619 29.662 30.300 -0.032 0.000 0.870 73 R HN 0.374 nan 8.270 nan 0.000 0.451 74 A N 0.768 123.571 122.820 -0.028 0.000 2.178 74 A HA -0.033 4.287 4.320 -0.000 0.000 0.211 74 A C 0.593 178.164 177.584 -0.021 0.000 1.157 74 A CA -0.098 51.925 52.037 -0.023 0.000 0.780 74 A CB 0.012 18.998 19.000 -0.023 0.000 0.828 74 A HN 0.070 nan 8.150 nan 0.000 0.476 75 D N -0.052 120.334 120.400 -0.023 0.000 2.295 75 D HA 0.313 4.953 4.640 -0.000 0.000 0.248 75 D C 1.348 177.638 176.300 -0.017 0.000 1.154 75 D CA 0.515 54.503 54.000 -0.020 0.000 0.857 75 D CB 1.493 42.280 40.800 -0.022 0.000 1.117 75 D HN 0.061 nan 8.370 nan 0.000 0.468 76 G N 3.167 111.959 108.800 -0.013 0.000 2.422 76 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 76 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 76 G C 1.318 176.212 174.900 -0.009 0.000 1.146 76 G CA 0.935 46.029 45.100 -0.010 0.000 0.769 76 G HN 0.601 nan 8.290 nan 0.000 0.547 77 A N 0.591 123.408 122.820 -0.006 0.000 2.066 77 A HA 0.268 4.588 4.320 -0.000 0.000 0.218 77 A C 2.076 179.659 177.584 -0.002 0.000 1.157 77 A CA 1.521 53.557 52.037 -0.001 0.000 0.670 77 A CB -0.281 18.721 19.000 0.004 0.000 0.804 77 A HN 0.633 nan 8.150 nan 0.000 0.453 78 M N -1.973 117.621 119.600 -0.010 0.000 2.625 78 M HA 0.237 4.717 4.480 -0.000 0.000 0.396 78 M C 0.818 177.100 176.300 -0.030 0.000 1.174 78 M CA 0.575 55.866 55.300 -0.015 0.000 0.898 78 M CB 0.161 32.753 32.600 -0.013 0.000 1.450 78 M HN 0.160 nan 8.290 nan 0.000 0.522 79 S N 0.346 116.030 115.700 -0.027 0.000 2.507 79 S HA 0.121 4.591 4.470 -0.000 0.000 0.235 79 S C 1.503 176.079 174.600 -0.040 0.000 0.988 79 S CA 0.783 58.964 58.200 -0.032 0.000 0.944 79 S CB -0.235 62.951 63.200 -0.024 0.000 0.762 79 S HN 0.649 nan 8.310 nan 0.000 0.526 80 A N 0.279 123.075 122.820 -0.040 0.000 2.348 80 A HA 0.518 4.838 4.320 -0.000 0.000 0.224 80 A C 0.525 178.062 177.584 -0.079 0.000 1.227 80 A CA -0.478 51.530 52.037 -0.049 0.000 0.885 80 A CB -0.197 18.784 19.000 -0.031 0.000 0.933 80 A HN 0.433 nan 8.150 nan 0.000 0.506 81 L N 2.560 123.730 121.223 -0.087 0.000 2.584 81 L HA 0.174 4.514 4.340 -0.000 0.000 0.272 81 L C -2.105 174.624 176.870 -0.236 0.000 1.195 81 L CA -1.442 53.319 54.840 -0.132 0.000 0.920 81 L CB 0.072 42.073 42.059 -0.097 0.000 1.173 81 L HN 0.103 nan 8.230 nan 0.000 0.489 82 P HA 0.100 nan 4.420 nan 0.000 0.271 82 P C -1.183 175.708 177.300 -0.682 0.000 1.216 82 P CA -0.078 62.620 63.100 -0.670 0.000 0.771 82 P CB 0.915 31.885 31.700 -1.216 0.000 0.864 83 V N 4.654 124.317 119.914 -0.419 0.000 2.482 83 V HA 0.217 4.337 4.120 -0.000 0.000 0.295 83 V C -0.076 175.974 176.094 -0.073 0.000 1.026 83 V CA -0.710 61.474 62.300 -0.195 0.000 0.856 83 V CB 1.653 33.420 31.823 -0.094 0.000 1.001 83 V HN 0.381 nan 8.190 nan 0.000 0.424 84 L N 6.427 127.692 121.223 0.069 0.000 2.272 84 L HA 0.610 4.949 4.340 -0.000 0.000 0.289 84 L C -0.122 176.820 176.870 0.120 0.000 1.032 84 L CA 0.057 54.972 54.840 0.124 0.000 0.810 84 L CB 1.226 43.418 42.059 0.221 0.000 1.205 84 L HN 0.516 nan 8.230 nan 0.000 0.422 85 M N 5.729 125.411 119.600 0.136 0.000 2.146 85 M HA 0.305 4.785 4.480 -0.000 0.000 0.357 85 M C -0.712 175.693 176.300 0.176 0.000 1.261 85 M CA -0.319 55.097 55.300 0.194 0.000 1.106 85 M CB 1.238 34.006 32.600 0.280 0.000 1.612 85 M HN 0.288 nan 8.290 nan 0.000 0.470 86 V N 3.117 123.143 119.914 0.186 0.000 2.370 86 V HA 0.482 4.602 4.120 -0.000 0.000 0.279 86 V C 0.364 176.585 176.094 0.211 0.000 1.029 86 V CA -0.377 62.031 62.300 0.179 0.000 0.870 86 V CB 1.435 33.390 31.823 0.220 0.000 0.984 86 V HN 0.942 nan 8.190 nan 0.000 0.451 87 T N 3.085 117.739 114.554 0.167 0.000 2.916 87 T HA 0.672 5.022 4.350 -0.000 0.000 0.292 87 T C 0.754 175.502 174.700 0.079 0.000 1.064 87 T CA 0.309 62.472 62.100 0.105 0.000 1.011 87 T CB 2.049 70.897 68.868 -0.034 0.000 1.152 87 T HN 0.688 nan 8.240 nan 0.000 0.510 88 A N 1.459 124.299 122.820 0.034 0.000 2.220 88 A HA 0.410 4.730 4.320 -0.000 0.000 0.211 88 A C 0.455 178.037 177.584 -0.003 0.000 1.176 88 A CA 0.339 52.388 52.037 0.020 0.000 0.834 88 A CB -0.175 18.830 19.000 0.008 0.000 0.868 88 A HN 0.821 nan 8.150 nan 0.000 0.488 89 E N -1.742 118.435 120.200 -0.039 0.000 2.372 89 E HA 0.619 4.969 4.350 -0.000 0.000 0.279 89 E C -1.062 175.474 176.600 -0.108 0.000 0.946 89 E CA -0.836 55.531 56.400 -0.055 0.000 0.769 89 E CB 1.449 31.111 29.700 -0.064 0.000 1.230 89 E HN 0.132 nan 8.360 nan 0.000 0.442 90 A N 3.046 125.813 122.820 -0.090 0.000 2.444 90 A HA 0.363 4.683 4.320 -0.000 0.000 0.332 90 A C -0.569 176.906 177.584 -0.183 0.000 1.430 90 A CA -0.756 51.188 52.037 -0.155 0.000 0.975 90 A CB 0.178 19.147 19.000 -0.051 0.000 1.147 90 A HN 0.312 nan 8.150 nan 0.000 0.524 91 K N 1.726 121.975 120.400 -0.252 0.000 2.156 91 K HA 0.200 4.519 4.320 -0.000 0.000 0.271 91 K C 1.003 177.463 176.600 -0.234 0.000 0.995 91 K CA -0.472 55.690 56.287 -0.208 0.000 0.890 91 K CB 1.931 34.309 32.500 -0.204 0.000 1.073 91 K HN 0.766 nan 8.250 nan 0.000 0.454 92 K N 2.762 123.064 120.400 -0.162 0.000 2.000 92 K HA -0.233 4.087 4.320 -0.000 0.000 0.218 92 K C 1.273 177.784 176.600 -0.149 0.000 1.053 92 K CA 2.118 58.318 56.287 -0.144 0.000 0.946 92 K CB 0.187 32.634 32.500 -0.089 0.000 0.723 92 K HN 0.568 nan 8.250 nan 0.000 0.446 93 E N 0.528 120.657 120.200 -0.118 0.000 2.160 93 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 93 E C 1.471 178.002 176.600 -0.115 0.000 0.991 93 E CA 1.691 58.037 56.400 -0.089 0.000 0.810 93 E CB -0.730 28.939 29.700 -0.052 0.000 0.742 93 E HN 0.540 nan 8.360 nan 0.000 0.466 94 N N 0.623 119.190 118.700 -0.222 0.000 2.216 94 N HA 0.036 4.775 4.740 -0.000 0.000 0.183 94 N C 2.106 177.380 175.510 -0.394 0.000 1.017 94 N CA 0.786 53.603 53.050 -0.389 0.000 0.861 94 N CB -0.043 38.025 38.487 -0.699 0.000 0.986 94 N HN 0.095 nan 8.380 nan 0.000 0.428 95 I N 0.796 121.129 120.570 -0.394 0.000 2.315 95 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 95 I C 1.757 177.763 176.117 -0.184 0.000 1.117 95 I CA 1.049 62.104 61.300 -0.408 0.000 1.404 95 I CB -0.114 37.549 38.000 -0.562 0.000 1.071 95 I HN 0.154 nan 8.210 nan 0.000 0.419 96 I N 0.521 121.016 120.570 -0.125 0.000 2.406 96 I HA -0.180 3.990 4.170 -0.000 0.000 0.249 96 I C 2.762 178.880 176.117 0.001 0.000 1.122 96 I CA 0.995 62.266 61.300 -0.048 0.000 1.431 96 I CB -0.397 37.578 38.000 -0.041 0.000 1.087 96 I HN 0.122 nan 8.210 nan 0.000 0.424 97 A N 0.897 123.731 122.820 0.022 0.000 1.902 97 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 97 A C 2.539 180.208 177.584 0.143 0.000 1.181 97 A CA 1.850 53.945 52.037 0.096 0.000 0.623 97 A CB -0.777 18.325 19.000 0.171 0.000 0.818 97 A HN 0.408 nan 8.150 nan 0.000 0.443 98 A N -0.113 122.815 122.820 0.179 0.000 1.873 98 A HA 0.187 4.507 4.320 -0.000 0.000 0.215 98 A C 2.538 180.188 177.584 0.110 0.000 1.186 98 A CA 2.102 54.272 52.037 0.221 0.000 0.616 98 A CB -1.117 18.036 19.000 0.255 0.000 0.823 98 A HN 1.052 nan 8.150 nan 0.000 0.442 99 A N -0.666 122.193 122.820 0.065 0.000 1.883 99 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 99 A C 2.119 179.724 177.584 0.036 0.000 1.186 99 A CA 1.725 53.791 52.037 0.049 0.000 0.624 99 A CB -0.641 18.380 19.000 0.034 0.000 0.822 99 A HN 0.652 nan 8.150 nan 0.000 0.444 100 Q N -0.981 118.839 119.800 0.033 0.000 2.224 100 Q HA 0.008 4.348 4.340 -0.000 0.000 0.203 100 Q C 2.122 178.136 176.000 0.023 0.000 0.970 100 Q CA 0.957 56.774 55.803 0.024 0.000 0.865 100 Q CB -0.268 28.482 28.738 0.020 0.000 0.922 100 Q HN 0.688 nan 8.270 nan 0.000 0.445 101 A N -0.092 122.749 122.820 0.034 0.000 2.167 101 A HA 0.231 4.551 4.320 -0.000 0.000 0.214 101 A C 1.478 179.068 177.584 0.010 0.000 1.151 101 A CA 1.021 53.071 52.037 0.022 0.000 0.735 101 A CB -0.012 19.005 19.000 0.027 0.000 0.802 101 A HN 0.452 nan 8.150 nan 0.000 0.467 102 G N -2.421 106.388 108.800 0.016 0.000 2.175 102 G HA2 0.201 4.161 3.960 -0.000 0.000 0.182 102 G HA3 0.201 4.161 3.960 -0.000 0.000 0.182 102 G C 0.341 175.240 174.900 -0.002 0.000 1.003 102 G CA -0.003 45.098 45.100 0.000 0.000 0.666 102 G HN 1.455 nan 8.290 nan 0.000 0.506 103 A N 0.652 123.488 122.820 0.027 0.000 2.520 103 A HA 0.635 4.955 4.320 -0.000 0.000 0.245 103 A C 1.604 179.196 177.584 0.014 0.000 1.072 103 A CA 1.278 53.336 52.037 0.035 0.000 0.761 103 A CB 0.352 19.412 19.000 0.101 0.000 1.004 103 A HN 0.967 nan 8.150 nan 0.000 0.499 104 S N 1.277 116.958 115.700 -0.031 0.000 2.423 104 S HA 0.280 4.750 4.470 -0.000 0.000 0.231 104 S C 1.023 175.615 174.600 -0.014 0.000 1.014 104 S CA 1.043 59.210 58.200 -0.056 0.000 0.965 104 S CB -0.123 62.983 63.200 -0.157 0.000 0.785 104 S HN 1.550 nan 8.310 nan 0.000 0.495 105 G N -0.232 108.584 108.800 0.025 0.000 2.349 105 G HA2 0.515 4.475 3.960 -0.000 0.000 0.294 105 G HA3 0.515 4.475 3.960 -0.000 0.000 0.294 105 G C -2.025 172.940 174.900 0.108 0.000 1.380 105 G CA -0.822 44.299 45.100 0.034 0.000 0.811 105 G HN 0.276 nan 8.290 nan 0.000 0.519 106 Y N -1.873 118.407 120.300 -0.033 0.000 2.524 106 Y HA 0.845 5.393 4.550 -0.003 0.000 0.347 106 Y C -1.272 174.578 175.900 -0.084 0.000 1.005 106 Y CA -1.758 56.319 58.100 -0.038 0.000 1.025 106 Y CB 2.088 40.525 38.460 -0.038 0.000 1.275 106 Y HN 0.923 nan 8.280 nan 0.000 0.460 107 V N 3.780 123.652 119.914 -0.070 0.000 2.760 107 V HA 0.673 4.792 4.120 -0.000 0.000 0.309 107 V C -1.507 174.590 176.094 0.006 0.000 1.077 107 V CA -0.787 61.384 62.300 -0.215 0.000 0.910 107 V CB 2.029 33.553 31.823 -0.497 0.000 1.008 107 V HN 0.852 nan 8.190 nan 0.000 0.424 108 V N 7.467 127.423 119.914 0.069 0.000 2.465 108 V HA 0.441 4.560 4.120 -0.000 0.000 0.279 108 V C 0.258 176.497 176.094 0.242 0.000 1.045 108 V CA -0.580 61.809 62.300 0.149 0.000 0.938 108 V CB 1.439 33.337 31.823 0.125 0.000 0.986 108 V HN 0.974 nan 8.190 nan 0.000 0.467 109 K N 6.281 126.834 120.400 0.255 0.000 2.098 109 K HA 0.681 5.001 4.320 -0.000 0.000 0.261 109 K C -2.561 174.088 176.600 0.082 0.000 0.987 109 K CA -1.526 54.913 56.287 0.255 0.000 0.916 109 K CB 0.945 33.552 32.500 0.178 0.000 1.039 109 K HN 0.438 nan 8.250 nan 0.000 0.455 110 P HA 0.220 nan 4.420 nan 0.000 0.276 110 P C -1.131 176.179 177.300 0.016 0.000 1.244 110 P CA -0.412 62.633 63.100 -0.092 0.000 0.801 110 P CB 0.276 31.894 31.700 -0.136 0.000 1.006 111 F N -2.149 117.790 119.950 -0.018 0.000 2.613 111 F HA 0.683 5.211 4.527 0.002 0.000 0.314 111 F C 0.060 175.848 175.800 -0.020 0.000 1.075 111 F CA -1.024 56.964 58.000 -0.020 0.000 0.945 111 F CB 0.848 39.835 39.000 -0.022 0.000 1.310 111 F HN 0.390 nan 8.300 nan 0.000 0.467 112 T N -1.530 113.135 114.554 0.185 0.000 2.884 112 T HA 0.641 4.991 4.350 -0.000 0.000 0.277 112 T C 1.024 175.830 174.700 0.175 0.000 0.976 112 T CA -0.204 61.952 62.100 0.093 0.000 0.956 112 T CB 1.338 70.239 68.868 0.055 0.000 1.113 112 T HN 1.055 nan 8.240 nan 0.000 0.554 113 A N 0.265 123.141 122.820 0.094 0.000 1.969 113 A HA 0.244 4.564 4.320 -0.000 0.000 0.218 113 A C 2.589 180.220 177.584 0.080 0.000 1.169 113 A CA 1.697 53.790 52.037 0.093 0.000 0.635 113 A CB -1.561 17.468 19.000 0.049 0.000 0.810 113 A HN 1.197 nan 8.150 nan 0.000 0.445 114 A N -0.887 121.970 122.820 0.062 0.000 1.902 114 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 114 A C 2.317 179.923 177.584 0.036 0.000 1.181 114 A CA 2.331 54.393 52.037 0.043 0.000 0.623 114 A CB -1.252 17.767 19.000 0.032 0.000 0.818 114 A HN 0.415 nan 8.150 nan 0.000 0.443 115 T N 0.017 114.604 114.554 0.055 0.000 2.708 115 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 115 T C 1.857 176.530 174.700 -0.045 0.000 1.037 115 T CA 1.501 63.612 62.100 0.019 0.000 1.146 115 T CB -0.381 68.534 68.868 0.078 0.000 0.865 115 T HN 0.325 nan 8.240 nan 0.000 0.435 116 L N 1.493 122.715 121.223 -0.002 0.000 2.017 116 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 116 L C 2.433 179.257 176.870 -0.075 0.000 1.073 116 L CA 1.958 56.739 54.840 -0.097 0.000 0.745 116 L CB -0.718 41.370 42.059 0.049 0.000 0.894 116 L HN 0.285 nan 8.230 nan 0.000 0.432 117 E N -0.643 119.557 120.200 0.000 0.000 2.058 117 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 117 E C 2.111 178.716 176.600 0.008 0.000 0.997 117 E CA 1.555 57.975 56.400 0.034 0.000 0.801 117 E CB -0.252 29.486 29.700 0.063 0.000 0.746 117 E HN 0.690 nan 8.360 nan 0.000 0.450 118 E N 0.354 120.546 120.200 -0.014 0.000 2.038 118 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 118 E C 2.014 178.574 176.600 -0.068 0.000 1.000 118 E CA 1.246 57.630 56.400 -0.027 0.000 0.803 118 E CB 0.056 29.734 29.700 -0.036 0.000 0.750 118 E HN 0.076 nan 8.360 nan 0.000 0.448 119 K N 0.520 120.848 120.400 -0.120 0.000 2.074 119 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 119 K C 2.366 178.866 176.600 -0.168 0.000 1.048 119 K CA 0.975 57.165 56.287 -0.162 0.000 0.926 119 K CB -0.544 31.820 32.500 -0.227 0.000 0.713 119 K HN 0.315 nan 8.250 nan 0.000 0.444 120 L N 0.720 121.821 121.223 -0.204 0.000 1.994 120 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 120 L C 2.115 178.761 176.870 -0.373 0.000 1.071 120 L CA 1.446 56.053 54.840 -0.389 0.000 0.745 120 L CB -0.700 41.158 42.059 -0.335 0.000 0.892 120 L HN 0.313 nan 8.230 nan 0.000 0.431 121 N N 0.048 118.722 118.700 -0.043 0.000 2.061 121 N HA -0.273 4.467 4.740 -0.000 0.000 0.193 121 N C 1.862 177.412 175.510 0.066 0.000 1.030 121 N CA 1.417 54.545 53.050 0.131 0.000 0.856 121 N CB -0.119 38.443 38.487 0.125 0.000 1.023 121 N HN 0.257 nan 8.380 nan 0.000 0.424 122 K N 1.279 121.674 120.400 -0.008 0.000 2.063 122 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 122 K C 1.895 178.488 176.600 -0.011 0.000 1.048 122 K CA 1.160 57.442 56.287 -0.008 0.000 0.928 122 K CB -0.089 32.386 32.500 -0.041 0.000 0.713 122 K HN 0.169 nan 8.250 nan 0.000 0.442 123 I N 0.407 120.931 120.570 -0.076 0.000 2.226 123 I HA -0.263 3.906 4.170 -0.000 0.000 0.245 123 I C 1.938 178.067 176.117 0.019 0.000 1.100 123 I CA 1.028 62.284 61.300 -0.073 0.000 1.374 123 I CB -0.310 37.630 38.000 -0.101 0.000 1.057 123 I HN 0.078 nan 8.210 nan 0.000 0.413 124 F N 1.556 121.580 119.950 0.123 0.000 2.075 124 F HA -0.243 4.282 4.527 -0.003 0.000 0.297 124 F C 2.641 178.478 175.800 0.062 0.000 1.113 124 F CA 1.802 59.864 58.000 0.104 0.000 1.218 124 F CB -1.180 37.891 39.000 0.118 0.000 0.984 124 F HN 0.237 nan 8.300 nan 0.000 0.472 125 E N 0.503 120.847 120.200 0.240 0.000 2.106 125 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 125 E C 1.922 178.577 176.600 0.093 0.000 0.984 125 E CA 1.456 57.939 56.400 0.139 0.000 0.806 125 E CB -0.612 29.151 29.700 0.105 0.000 0.750 125 E HN 0.324 nan 8.360 nan 0.000 0.458 126 K N -0.070 120.375 120.400 0.075 0.000 2.555 126 K HA -0.028 4.292 4.320 -0.000 0.000 0.193 126 K C 1.152 177.779 176.600 0.045 0.000 1.032 126 K CA 0.452 56.766 56.287 0.046 0.000 1.004 126 K CB 0.139 32.655 32.500 0.026 0.000 0.804 126 K HN 0.259 nan 8.250 nan 0.000 0.496 127 L N -2.419 118.847 121.223 0.071 0.000 2.766 127 L HA 0.346 4.686 4.340 -0.000 0.000 0.241 127 L C 0.854 177.764 176.870 0.066 0.000 1.080 127 L CA 1.416 56.294 54.840 0.064 0.000 0.909 127 L CB 1.208 43.317 42.059 0.083 0.000 1.277 127 L HN 0.165 nan 8.230 nan 0.000 0.510 128 G N -0.554 108.296 108.800 0.083 0.000 2.260 128 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.179 128 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.179 128 G C 0.321 175.260 174.900 0.065 0.000 1.002 128 G CA 0.158 45.295 45.100 0.062 0.000 0.677 128 G HN 0.261 nan 8.290 nan 0.000 0.486 129 M N 0.000 119.663 119.600 0.105 0.000 2.572 129 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 129 M CA 0.000 55.332 55.300 0.054 0.000 0.988 129 M CB 0.000 32.634 32.600 0.057 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411