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 2qbb_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA DATA SEQUENCE HY 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.304 176.300 0.006 0.000 0.893 2 R CA 0.000 56.104 56.100 0.006 0.000 0.921 2 R CB 0.000 30.304 30.300 0.007 0.000 0.687 3 R N 1.656 122.160 120.500 0.005 0.000 2.340 3 R HA 0.009 4.349 4.340 0.000 0.000 0.199 3 R C 0.131 176.434 176.300 0.006 0.000 0.998 3 R CA 1.345 57.448 56.100 0.005 0.000 0.874 3 R CB -0.292 30.011 30.300 0.005 0.000 0.721 3 R HN 0.486 nan 8.270 nan 0.000 0.473 4 R N 0.314 120.817 120.500 0.005 0.000 2.643 4 R HA 0.130 4.470 4.340 0.000 0.000 0.270 4 R C -0.281 176.023 176.300 0.006 0.000 1.061 4 R CA -0.211 55.892 56.100 0.006 0.000 1.107 4 R CB 0.521 30.825 30.300 0.005 0.000 0.999 4 R HN 0.059 nan 8.270 nan 0.000 0.460 5 V N 4.238 124.156 119.914 0.007 0.000 2.612 5 V HA 0.417 4.537 4.120 0.000 0.000 0.301 5 V C 0.410 176.508 176.094 0.007 0.000 1.046 5 V CA -0.567 61.737 62.300 0.007 0.000 0.946 5 V CB 1.493 33.321 31.823 0.008 0.000 1.003 5 V HN 0.559 nan 8.190 nan 0.000 0.459 6 I N 1.754 122.329 120.570 0.007 0.000 2.693 6 I HA 0.638 4.808 4.170 0.000 0.000 0.303 6 I C 0.957 177.079 176.117 0.007 0.000 1.025 6 I CA -0.336 60.968 61.300 0.007 0.000 1.086 6 I CB 2.164 40.167 38.000 0.006 0.000 1.268 6 I HN 0.750 nan 8.210 nan 0.000 0.440 7 G N 2.569 111.373 108.800 0.007 0.000 3.411 7 G HA2 0.207 4.167 3.960 0.000 0.000 0.186 7 G HA3 0.207 4.167 3.960 0.000 0.000 0.186 7 G C -0.615 174.289 174.900 0.007 0.000 1.766 7 G CA -0.043 45.062 45.100 0.007 0.000 0.971 7 G HN 0.572 nan 8.290 nan 0.000 0.590 8 Q N -0.046 119.758 119.800 0.007 0.000 2.316 8 Q HA 0.426 4.766 4.340 0.000 0.000 0.264 8 Q C -0.520 175.484 176.000 0.007 0.000 0.987 8 Q CA -0.761 55.046 55.803 0.007 0.000 0.852 8 Q CB 1.657 30.400 28.738 0.007 0.000 1.287 8 Q HN 0.418 nan 8.270 nan 0.000 0.448 9 R N 3.822 124.326 120.500 0.007 0.000 2.242 9 R HA 0.115 4.455 4.340 0.000 0.000 0.334 9 R C -0.543 175.762 176.300 0.009 0.000 1.071 9 R CA -0.224 55.880 56.100 0.007 0.000 0.922 9 R CB 0.494 30.798 30.300 0.006 0.000 1.023 9 R HN 0.529 nan 8.270 nan 0.000 0.458 10 K N 4.077 124.483 120.400 0.010 0.000 2.489 10 K HA -0.002 4.318 4.320 0.000 0.000 0.278 10 K C -0.719 175.889 176.600 0.013 0.000 1.000 10 K CA 0.288 56.582 56.287 0.012 0.000 1.012 10 K CB 0.365 32.871 32.500 0.011 0.000 0.903 10 K HN 0.402 nan 8.250 nan 0.000 0.485 11 I N 3.947 124.527 120.570 0.017 0.000 2.562 11 I HA 0.209 4.379 4.170 0.000 0.000 0.301 11 I C -0.365 175.766 176.117 0.022 0.000 1.003 11 I CA -0.907 60.404 61.300 0.019 0.000 1.127 11 I CB 1.284 39.297 38.000 0.023 0.000 1.304 11 I HN 0.432 nan 8.210 nan 0.000 0.446 12 L N 7.257 128.495 121.223 0.024 0.000 2.410 12 L HA 0.341 4.681 4.340 0.000 0.000 0.273 12 L C -1.907 174.985 176.870 0.036 0.000 1.144 12 L CA -1.246 53.610 54.840 0.027 0.000 0.863 12 L CB 0.405 42.481 42.059 0.028 0.000 1.140 12 L HN 0.474 nan 8.230 nan 0.000 0.463 13 P HA -0.051 nan 4.420 nan 0.000 0.270 13 P C -0.450 176.889 177.300 0.065 0.000 1.227 13 P CA -0.370 62.757 63.100 0.044 0.000 0.788 13 P CB 0.520 32.241 31.700 0.036 0.000 0.926 14 D N 1.994 122.445 120.400 0.085 0.000 2.531 14 D HA -0.043 4.597 4.640 0.000 0.000 0.239 14 D C -1.083 175.305 176.300 0.147 0.000 1.144 14 D CA -1.040 53.047 54.000 0.146 0.000 0.869 14 D CB 0.578 41.488 40.800 0.185 0.000 1.160 14 D HN 0.228 nan 8.370 nan 0.000 0.484 15 P HA -0.055 nan 4.420 nan 0.000 0.242 15 P C 0.695 178.008 177.300 0.022 0.000 1.197 15 P CA 0.740 63.901 63.100 0.102 0.000 0.765 15 P CB 0.433 32.209 31.700 0.127 0.000 0.936 16 K N -1.913 118.515 120.400 0.047 0.000 2.511 16 K HA 0.183 4.503 4.320 0.000 0.000 0.209 16 K C 0.523 176.932 176.600 -0.319 0.000 1.301 16 K CA 0.076 56.236 56.287 -0.213 0.000 0.967 16 K CB 0.613 32.774 32.500 -0.566 0.000 1.109 16 K HN -0.101 nan 8.250 nan 0.000 0.561 17 F N 0.205 120.139 119.950 -0.026 0.000 2.915 17 F HA 0.308 4.835 4.527 0.000 0.000 0.347 17 F C 0.426 176.213 175.800 -0.023 0.000 1.104 17 F CA 0.030 58.012 58.000 -0.031 0.000 1.126 17 F CB 1.616 40.597 39.000 -0.031 0.000 1.145 17 F HN 0.074 nan 8.300 nan 0.000 0.541 18 G N 2.527 111.403 108.800 0.125 0.000 2.290 18 G HA2 -0.106 3.854 3.960 0.000 0.000 0.270 18 G HA3 -0.106 3.854 3.960 0.000 0.000 0.270 18 G C -0.222 174.722 174.900 0.072 0.000 0.891 18 G CA 0.644 45.788 45.100 0.074 0.000 1.321 18 G HN 0.526 nan 8.290 nan 0.000 0.425 19 S N -0.408 115.332 115.700 0.066 0.000 2.677 19 S HA 0.577 5.047 4.470 0.000 0.000 0.283 19 S C 0.609 175.220 174.600 0.018 0.000 1.159 19 S CA -0.338 57.879 58.200 0.027 0.000 1.001 19 S CB 2.183 65.374 63.200 -0.015 0.000 1.032 19 S HN 0.386 nan 8.310 nan 0.000 0.487 20 E N 1.627 121.841 120.200 0.024 0.000 2.023 20 E HA -0.206 4.144 4.350 0.000 0.000 0.196 20 E C 1.985 178.608 176.600 0.039 0.000 1.003 20 E CA 1.893 58.311 56.400 0.031 0.000 0.809 20 E CB -0.524 29.194 29.700 0.030 0.000 0.755 20 E HN 0.833 nan 8.360 nan 0.000 0.449 21 L N -0.626 120.622 121.223 0.041 0.000 2.081 21 L HA -0.208 4.132 4.340 0.000 0.000 0.212 21 L C 2.394 179.315 176.870 0.085 0.000 1.080 21 L CA 1.480 56.370 54.840 0.084 0.000 0.754 21 L CB -0.652 41.475 42.059 0.115 0.000 0.893 21 L HN 0.072 nan 8.230 nan 0.000 0.433 22 L N 0.045 121.233 121.223 -0.059 0.000 2.109 22 L HA -0.059 4.281 4.340 0.000 0.000 0.207 22 L C 3.081 179.967 176.870 0.026 0.000 1.086 22 L CA 0.928 55.665 54.840 -0.171 0.000 0.760 22 L CB -0.533 41.325 42.059 -0.334 0.000 0.910 22 L HN 0.418 nan 8.230 nan 0.000 0.437 23 A N 0.406 123.249 122.820 0.039 0.000 1.859 23 A HA -0.336 3.984 4.320 0.000 0.000 0.218 23 A C 2.303 179.931 177.584 0.074 0.000 1.209 23 A CA 2.398 54.470 52.037 0.058 0.000 0.639 23 A CB -0.653 18.377 19.000 0.049 0.000 0.835 23 A HN 0.313 nan 8.150 nan 0.000 0.450 24 K N -1.766 118.682 120.400 0.080 0.000 2.152 24 K HA -0.184 4.136 4.320 0.000 0.000 0.206 24 K C 1.748 178.399 176.600 0.084 0.000 1.048 24 K CA 1.632 57.959 56.287 0.066 0.000 0.933 24 K CB -0.328 32.208 32.500 0.060 0.000 0.721 24 K HN 0.463 nan 8.250 nan 0.000 0.447 25 F N 0.953 120.910 119.950 0.012 0.000 2.046 25 F HA -0.239 4.288 4.527 0.000 0.000 0.297 25 F C 1.917 177.706 175.800 -0.018 0.000 1.123 25 F CA 1.877 59.895 58.000 0.030 0.000 1.199 25 F CB -0.468 38.594 39.000 0.104 0.000 0.972 25 F HN -0.063 nan 8.300 nan 0.000 0.474 26 V N -0.847 119.165 119.914 0.163 0.000 3.026 26 V HA -0.199 3.921 4.120 0.000 0.000 0.265 26 V C 1.946 178.005 176.094 -0.060 0.000 1.121 26 V CA 2.150 64.453 62.300 0.006 0.000 1.142 26 V CB -1.034 30.765 31.823 -0.041 0.000 0.730 26 V HN 0.497 nan 8.190 nan 0.000 0.503 27 N N 0.232 118.906 118.700 -0.043 0.000 2.368 27 N HA 0.042 4.782 4.740 0.000 0.000 0.176 27 N C 1.628 177.088 175.510 -0.083 0.000 1.021 27 N CA 1.211 54.234 53.050 -0.045 0.000 0.888 27 N CB 0.067 38.545 38.487 -0.015 0.000 0.995 27 N HN 0.446 nan 8.380 nan 0.000 0.437 28 I N 1.321 121.806 120.570 -0.141 0.000 2.202 28 I HA -0.185 3.985 4.170 0.000 0.000 0.242 28 I C 2.333 178.342 176.117 -0.179 0.000 1.091 28 I CA 0.661 61.859 61.300 -0.170 0.000 1.368 28 I CB -1.171 36.678 38.000 -0.251 0.000 1.058 28 I HN 0.137 nan 8.210 nan 0.000 0.410 29 L N 0.287 121.362 121.223 -0.247 0.000 2.362 29 L HA -0.015 4.325 4.340 0.000 0.000 0.219 29 L C 1.531 178.337 176.870 -0.106 0.000 1.134 29 L CA 0.357 55.084 54.840 -0.187 0.000 0.807 29 L CB -0.007 41.920 42.059 -0.219 0.000 0.927 29 L HN 0.126 nan 8.230 nan 0.000 0.447 30 M N 1.047 120.593 119.600 -0.091 0.000 2.356 30 M HA 0.106 4.586 4.480 0.000 0.000 0.348 30 M C -0.815 175.459 176.300 -0.042 0.000 1.595 30 M CA 0.322 55.590 55.300 -0.053 0.000 1.095 30 M CB 0.559 33.135 32.600 -0.041 0.000 1.963 30 M HN 0.007 nan 8.290 nan 0.000 0.459 31 V N 6.003 125.899 119.914 -0.031 0.000 2.715 31 V HA 0.349 4.469 4.120 0.000 0.000 0.310 31 V C -0.329 175.757 176.094 -0.014 0.000 1.054 31 V CA -0.128 62.158 62.300 -0.023 0.000 0.928 31 V CB 1.820 33.630 31.823 -0.022 0.000 1.007 31 V HN 1.019 nan 8.190 nan 0.000 0.437 32 D N 4.015 124.408 120.400 -0.012 0.000 2.882 32 D HA -0.185 4.455 4.640 0.000 0.000 0.229 32 D C 1.062 177.359 176.300 -0.005 0.000 1.167 32 D CA 1.767 55.763 54.000 -0.007 0.000 0.759 32 D CB -1.387 39.410 40.800 -0.005 0.000 1.088 32 D HN 1.663 nan 8.370 nan 0.000 0.425 33 G N -0.255 108.541 108.800 -0.007 0.000 2.225 33 G HA2 -0.394 3.566 3.960 0.000 0.000 0.267 33 G HA3 -0.394 3.566 3.960 0.000 0.000 0.267 33 G C 0.136 175.036 174.900 -0.001 0.000 1.024 33 G CA 0.653 45.750 45.100 -0.004 0.000 0.784 33 G HN 0.488 nan 8.290 nan 0.000 0.507 34 K N -0.000 120.398 120.400 -0.003 0.000 2.244 34 K HA 0.338 4.658 4.320 0.000 0.000 0.263 34 K C 1.201 177.802 176.600 0.002 0.000 1.103 34 K CA -0.374 55.914 56.287 0.002 0.000 0.966 34 K CB 1.195 33.696 32.500 0.001 0.000 1.429 34 K HN 0.221 nan 8.250 nan 0.000 0.434 35 K N 1.275 121.680 120.400 0.008 0.000 2.167 35 K HA -0.129 4.191 4.320 0.000 0.000 0.203 35 K C 2.020 178.635 176.600 0.026 0.000 1.052 35 K CA 1.437 57.731 56.287 0.013 0.000 0.956 35 K CB 0.236 32.748 32.500 0.019 0.000 0.735 35 K HN 0.534 nan 8.250 nan 0.000 0.451 36 S N -0.157 115.562 115.700 0.031 0.000 2.344 36 S HA -0.154 4.316 4.470 0.000 0.000 0.217 36 S C 1.993 176.621 174.600 0.045 0.000 1.033 36 S CA 1.847 60.075 58.200 0.046 0.000 1.017 36 S CB -1.031 62.192 63.200 0.039 0.000 0.941 36 S HN 0.227 nan 8.310 nan 0.000 0.430 37 T N 2.957 117.529 114.554 0.030 0.000 2.737 37 T HA -0.045 4.305 4.350 0.000 0.000 0.269 37 T C 2.093 176.803 174.700 0.015 0.000 1.040 37 T CA 1.519 63.634 62.100 0.025 0.000 1.142 37 T CB -1.037 67.840 68.868 0.015 0.000 0.861 37 T HN 0.663 nan 8.240 nan 0.000 0.456 38 A N 1.863 124.683 122.820 0.001 0.000 1.827 38 A HA -0.183 4.137 4.320 0.000 0.000 0.215 38 A C 2.173 179.731 177.584 -0.045 0.000 1.212 38 A CA 1.867 53.889 52.037 -0.024 0.000 0.624 38 A CB -0.935 18.045 19.000 -0.033 0.000 0.853 38 A HN 0.551 nan 8.150 nan 0.000 0.450 39 E N -0.064 120.104 120.200 -0.054 0.000 2.114 39 E HA -0.189 4.161 4.350 0.000 0.000 0.199 39 E C 2.297 178.839 176.600 -0.098 0.000 1.008 39 E CA 1.552 57.849 56.400 -0.172 0.000 0.810 39 E CB -0.256 29.451 29.700 0.010 0.000 0.739 39 E HN 0.578 nan 8.360 nan 0.000 0.456 40 S N 0.490 116.244 115.700 0.090 0.000 2.402 40 S HA -0.163 4.307 4.470 0.000 0.000 0.233 40 S C 1.947 176.608 174.600 0.102 0.000 1.030 40 S CA 0.914 59.208 58.200 0.158 0.000 1.003 40 S CB -0.153 63.112 63.200 0.108 0.000 0.813 40 S HN 0.237 nan 8.310 nan 0.000 0.477 41 I N 0.506 121.097 120.570 0.035 0.000 2.406 41 I HA -0.081 4.089 4.170 0.000 0.000 0.249 41 I C 2.123 178.256 176.117 0.026 0.000 1.122 41 I CA 0.544 61.863 61.300 0.032 0.000 1.431 41 I CB -0.330 37.679 38.000 0.015 0.000 1.087 41 I HN 0.143 nan 8.210 nan 0.000 0.424 42 V N 0.665 120.549 119.914 -0.050 0.000 2.223 42 V HA -0.323 3.797 4.120 0.000 0.000 0.244 42 V C 2.316 178.374 176.094 -0.060 0.000 1.045 42 V CA 2.089 64.356 62.300 -0.055 0.000 1.000 42 V CB -0.895 30.810 31.823 -0.198 0.000 0.635 42 V HN 0.250 nan 8.190 nan 0.000 0.445 43 Y N 0.767 121.112 120.300 0.074 0.000 2.102 43 Y HA -0.275 4.275 4.550 0.000 0.000 0.280 43 Y C 2.968 178.898 175.900 0.050 0.000 1.178 43 Y CA 1.587 59.720 58.100 0.056 0.000 1.146 43 Y CB -1.443 37.072 38.460 0.092 0.000 0.968 43 Y HN 0.274 nan 8.280 nan 0.000 0.504 44 S N -0.021 115.799 115.700 0.200 0.000 2.392 44 S HA -0.327 4.143 4.470 0.000 0.000 0.225 44 S C 2.375 177.033 174.600 0.096 0.000 1.041 44 S CA 2.072 60.349 58.200 0.129 0.000 1.100 44 S CB -0.828 62.431 63.200 0.098 0.000 1.029 44 S HN 0.480 nan 8.310 nan 0.000 0.424 45 A N 0.865 123.735 122.820 0.083 0.000 1.969 45 A HA 0.065 4.385 4.320 0.000 0.000 0.218 45 A C 2.199 179.818 177.584 0.058 0.000 1.169 45 A CA 1.563 53.641 52.037 0.069 0.000 0.635 45 A CB -0.823 18.224 19.000 0.078 0.000 0.810 45 A HN 0.584 nan 8.150 nan 0.000 0.445 46 L N -0.220 121.035 121.223 0.054 0.000 2.017 46 L HA -0.127 4.213 4.340 0.000 0.000 0.208 46 L C 2.178 179.052 176.870 0.007 0.000 1.073 46 L CA 2.193 57.035 54.840 0.004 0.000 0.745 46 L CB -0.572 41.456 42.059 -0.051 0.000 0.894 46 L HN 0.309 nan 8.230 nan 0.000 0.432 47 E N -0.731 119.503 120.200 0.058 0.000 2.072 47 E HA -0.147 4.203 4.350 0.000 0.000 0.191 47 E C 2.152 178.779 176.600 0.046 0.000 0.985 47 E CA 1.660 58.098 56.400 0.063 0.000 0.801 47 E CB -0.806 28.956 29.700 0.104 0.000 0.750 47 E HN 0.484 nan 8.360 nan 0.000 0.452 48 T N 2.454 117.037 114.554 0.048 0.000 2.665 48 T HA -0.141 4.209 4.350 0.000 0.000 0.268 48 T C 1.838 176.555 174.700 0.029 0.000 1.035 48 T CA 0.800 62.923 62.100 0.039 0.000 1.151 48 T CB -0.165 68.728 68.868 0.040 0.000 0.862 48 T HN 0.058 nan 8.240 nan 0.000 0.438 49 L N 0.762 121.999 121.223 0.025 0.000 2.079 49 L HA -0.101 4.239 4.340 0.000 0.000 0.210 49 L C 2.968 179.845 176.870 0.012 0.000 1.081 49 L CA 1.824 56.674 54.840 0.017 0.000 0.752 49 L CB -1.515 40.553 42.059 0.014 0.000 0.896 49 L HN 0.290 nan 8.230 nan 0.000 0.433 50 A N -0.789 122.037 122.820 0.010 0.000 1.902 50 A HA -0.246 4.074 4.320 0.000 0.000 0.217 50 A C 2.262 179.857 177.584 0.019 0.000 1.181 50 A CA 1.590 53.633 52.037 0.010 0.000 0.623 50 A CB -0.519 18.488 19.000 0.012 0.000 0.818 50 A HN 0.456 nan 8.150 nan 0.000 0.443 51 Q N 0.188 120.002 119.800 0.024 0.000 2.046 51 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 51 Q C 2.228 178.239 176.000 0.018 0.000 0.975 51 Q CA 1.627 57.444 55.803 0.023 0.000 0.836 51 Q CB -0.282 28.471 28.738 0.026 0.000 0.896 51 Q HN 0.719 nan 8.270 nan 0.000 0.428 52 R N 0.454 120.965 120.500 0.018 0.000 2.109 52 R HA -0.121 4.219 4.340 0.000 0.000 0.227 52 R C 2.518 178.825 176.300 0.012 0.000 1.132 52 R CA 2.094 58.203 56.100 0.015 0.000 0.907 52 R CB -0.665 29.644 30.300 0.015 0.000 0.825 52 R HN 0.409 nan 8.270 nan 0.000 0.432 53 S N -0.491 115.216 115.700 0.011 0.000 2.547 53 S HA 0.019 4.489 4.470 0.000 0.000 0.235 53 S C 1.619 176.225 174.600 0.010 0.000 0.980 53 S CA 0.760 58.965 58.200 0.008 0.000 0.941 53 S CB 0.072 63.276 63.200 0.006 0.000 0.763 53 S HN 0.691 nan 8.310 nan 0.000 0.532 54 G N 2.111 110.919 108.800 0.012 0.000 2.435 54 G HA2 -0.388 3.572 3.960 0.000 0.000 0.245 54 G HA3 -0.388 3.572 3.960 0.000 0.000 0.245 54 G C 0.144 175.053 174.900 0.016 0.000 1.073 54 G CA 0.543 45.651 45.100 0.014 0.000 0.638 54 G HN 0.930 nan 8.290 nan 0.000 0.521 55 K N 1.406 121.814 120.400 0.013 0.000 2.237 55 K HA 0.549 4.869 4.320 0.000 0.000 0.270 55 K C 0.809 177.417 176.600 0.014 0.000 1.015 55 K CA 0.262 56.557 56.287 0.014 0.000 0.949 55 K CB 1.175 33.682 32.500 0.011 0.000 0.976 55 K HN 0.900 nan 8.250 nan 0.000 0.472 56 S N 1.389 117.100 115.700 0.019 0.000 2.561 56 S HA -0.083 4.387 4.470 0.000 0.000 0.294 56 S C 0.744 175.332 174.600 -0.021 0.000 1.294 56 S CA 0.293 58.503 58.200 0.017 0.000 1.055 56 S CB 0.464 63.687 63.200 0.039 0.000 0.819 56 S HN 0.716 nan 8.310 nan 0.000 0.503 57 E N 4.245 124.406 120.200 -0.065 0.000 2.114 57 E HA -0.244 4.106 4.350 0.000 0.000 0.199 57 E C 1.738 178.272 176.600 -0.111 0.000 1.008 57 E CA 1.901 58.235 56.400 -0.110 0.000 0.810 57 E CB -0.927 28.644 29.700 -0.214 0.000 0.739 57 E HN 0.727 nan 8.360 nan 0.000 0.456 58 L N 0.605 121.712 121.223 -0.193 0.000 2.129 58 L HA -0.242 4.098 4.340 0.000 0.000 0.212 58 L C 2.372 179.254 176.870 0.021 0.000 1.087 58 L CA 1.945 56.701 54.840 -0.140 0.000 0.757 58 L CB -0.656 41.325 42.059 -0.131 0.000 0.896 58 L HN 0.226 nan 8.230 nan 0.000 0.434 59 E N 0.313 120.520 120.200 0.012 0.000 2.021 59 E HA -0.121 4.229 4.350 0.000 0.000 0.189 59 E C 2.369 178.987 176.600 0.031 0.000 0.980 59 E CA 0.977 57.393 56.400 0.026 0.000 0.803 59 E CB -0.280 29.429 29.700 0.014 0.000 0.766 59 E HN 0.442 nan 8.360 nan 0.000 0.449 60 A N 0.971 123.804 122.820 0.022 0.000 2.024 60 A HA -0.199 4.121 4.320 0.000 0.000 0.220 60 A C 1.936 179.525 177.584 0.008 0.000 1.164 60 A CA 1.055 53.097 52.037 0.009 0.000 0.643 60 A CB -0.713 18.291 19.000 0.006 0.000 0.806 60 A HN 0.300 nan 8.150 nan 0.000 0.451 61 F N 0.543 120.416 119.950 -0.129 0.000 2.060 61 F HA -0.119 4.408 4.527 0.000 0.000 0.295 61 F C 2.327 178.050 175.800 -0.129 0.000 1.120 61 F CA 2.096 59.990 58.000 -0.176 0.000 1.205 61 F CB -0.154 38.700 39.000 -0.242 0.000 0.986 61 F HN 0.204 nan 8.300 nan 0.000 0.470 62 E N 0.350 120.565 120.200 0.025 0.000 2.118 62 E HA -0.154 4.196 4.350 0.000 0.000 0.195 62 E C 2.401 178.938 176.600 -0.104 0.000 0.992 62 E CA 1.273 57.642 56.400 -0.052 0.000 0.804 62 E CB -0.535 29.188 29.700 0.039 0.000 0.741 62 E HN 0.337 nan 8.360 nan 0.000 0.458 63 V N 1.372 121.243 119.914 -0.071 0.000 2.233 63 V HA -0.321 3.799 4.120 0.000 0.000 0.247 63 V C 2.551 178.590 176.094 -0.091 0.000 1.050 63 V CA 2.089 64.352 62.300 -0.061 0.000 1.010 63 V CB -1.117 30.684 31.823 -0.036 0.000 0.637 63 V HN 0.306 nan 8.190 nan 0.000 0.444 64 A N -0.142 122.599 122.820 -0.131 0.000 1.873 64 A HA -0.235 4.085 4.320 0.000 0.000 0.218 64 A C 2.138 179.629 177.584 -0.153 0.000 1.193 64 A CA 2.325 54.280 52.037 -0.136 0.000 0.629 64 A CB -0.770 18.125 19.000 -0.175 0.000 0.826 64 A HN 0.420 nan 8.150 nan 0.000 0.447 65 L N -0.326 120.738 121.223 -0.265 0.000 2.013 65 L HA -0.207 4.133 4.340 0.000 0.000 0.212 65 L C 2.286 179.087 176.870 -0.114 0.000 1.073 65 L CA 2.246 56.949 54.840 -0.228 0.000 0.753 65 L CB -0.987 40.870 42.059 -0.337 0.000 0.890 65 L HN 0.482 nan 8.230 nan 0.000 0.432 66 E N -0.711 119.432 120.200 -0.096 0.000 2.394 66 E HA -0.216 4.134 4.350 0.000 0.000 0.202 66 E C 1.562 178.153 176.600 -0.016 0.000 1.029 66 E CA 0.808 57.181 56.400 -0.045 0.000 0.855 66 E CB -0.048 29.630 29.700 -0.036 0.000 0.770 66 E HN 0.509 nan 8.360 nan 0.000 0.527 67 N N -1.165 117.525 118.700 -0.016 0.000 2.606 67 N HA -0.016 4.724 4.740 0.000 0.000 0.208 67 N C 1.723 177.262 175.510 0.049 0.000 1.046 67 N CA 0.540 53.600 53.050 0.017 0.000 0.891 67 N CB 0.289 38.779 38.487 0.006 0.000 1.344 67 N HN -0.015 nan 8.380 nan 0.000 0.437 68 V N 2.201 122.139 119.914 0.040 0.000 2.427 68 V HA -0.085 4.035 4.120 0.000 0.000 0.248 68 V C 0.892 177.064 176.094 0.128 0.000 1.051 68 V CA 0.835 63.204 62.300 0.114 0.000 1.048 68 V CB -0.509 31.375 31.823 0.102 0.000 0.666 68 V HN 0.209 nan 8.190 nan 0.000 0.456 69 R N 1.684 122.200 120.500 0.026 0.000 2.485 69 R HA 0.010 4.350 4.340 0.000 0.000 0.304 69 R C -1.700 174.664 176.300 0.106 0.000 0.934 69 R CA -0.529 55.567 56.100 -0.006 0.000 1.102 69 R CB -0.031 30.254 30.300 -0.025 0.000 0.906 69 R HN 0.395 nan 8.270 nan 0.000 0.407 70 P HA 0.042 nan 4.420 nan 0.000 0.338 70 P C 0.393 177.850 177.300 0.263 0.000 1.417 70 P CA 0.400 63.697 63.100 0.330 0.000 0.868 70 P CB 0.554 32.434 31.700 0.301 0.000 2.131 71 T N -3.918 110.780 114.554 0.240 0.000 3.470 71 T HA 0.088 4.438 4.350 0.000 0.000 0.279 71 T C -0.871 173.830 174.700 0.001 0.000 0.871 71 T CA 0.480 62.606 62.100 0.044 0.000 0.841 71 T CB -0.862 67.962 68.868 -0.073 0.000 1.175 71 T HN 0.336 nan 8.240 nan 0.000 0.765 72 V N 1.526 121.473 119.914 0.054 0.000 2.851 72 V HA 0.945 5.065 4.120 0.000 0.000 0.307 72 V C -1.245 174.905 176.094 0.094 0.000 1.129 72 V CA -0.586 61.710 62.300 -0.007 0.000 0.932 72 V CB 1.695 33.430 31.823 -0.146 0.000 1.024 72 V HN 0.669 nan 8.190 nan 0.000 0.426 73 E N 3.083 123.315 120.200 0.053 0.000 2.446 73 E HA 0.822 5.172 4.350 0.000 0.000 0.276 73 E C -1.154 175.476 176.600 0.050 0.000 0.969 73 E CA -1.111 55.337 56.400 0.079 0.000 0.800 73 E CB 2.635 32.397 29.700 0.104 0.000 1.341 73 E HN 1.365 nan 8.360 nan 0.000 0.460 74 V N -0.884 119.067 119.914 0.061 0.000 2.612 74 V HA 0.679 4.799 4.120 0.000 0.000 0.301 74 V C -0.445 175.689 176.094 0.066 0.000 1.046 74 V CA -0.798 61.541 62.300 0.066 0.000 0.946 74 V CB 1.462 33.334 31.823 0.082 0.000 1.003 74 V HN 0.604 nan 8.190 nan 0.000 0.459 75 K N 2.989 123.428 120.400 0.064 0.000 2.426 75 K HA 0.445 4.765 4.320 0.000 0.000 0.254 75 K C 0.036 176.671 176.600 0.059 0.000 0.936 75 K CA -0.061 56.260 56.287 0.056 0.000 0.801 75 K CB 1.983 34.511 32.500 0.047 0.000 1.139 75 K HN 1.196 nan 8.250 nan 0.000 0.424 76 S N 3.192 118.924 115.700 0.054 0.000 2.559 76 S HA 0.148 4.618 4.470 0.000 0.000 0.282 76 S C 0.030 174.656 174.600 0.044 0.000 1.336 76 S CA -0.027 58.203 58.200 0.051 0.000 1.037 76 S CB 0.810 64.031 63.200 0.034 0.000 0.853 76 S HN 0.546 nan 8.310 nan 0.000 0.523 77 R N 0.929 121.456 120.500 0.045 0.000 2.810 77 R HA 0.292 4.632 4.340 0.000 0.000 0.280 77 R C -1.006 175.290 176.300 -0.006 0.000 1.517 77 R CA -0.249 55.875 56.100 0.041 0.000 1.063 77 R CB 0.671 31.017 30.300 0.077 0.000 1.275 77 R HN 0.623 nan 8.270 nan 0.000 0.464 78 R N 3.404 123.887 120.500 -0.028 0.000 3.268 78 R HA 0.236 4.576 4.340 0.000 0.000 0.217 78 R C -0.898 175.364 176.300 -0.064 0.000 1.568 78 R CA -0.044 56.015 56.100 -0.069 0.000 1.322 78 R CB 0.023 30.294 30.300 -0.048 0.000 1.280 78 R HN 0.260 nan 8.270 nan 0.000 0.667 79 V N 0.794 120.657 119.914 -0.086 0.000 2.350 79 V HA 0.417 4.537 4.120 0.000 0.000 0.285 79 V C 0.838 176.879 176.094 -0.088 0.000 1.014 79 V CA -0.523 61.750 62.300 -0.045 0.000 0.831 79 V CB 1.525 33.368 31.823 0.033 0.000 1.000 79 V HN 0.816 nan 8.190 nan 0.000 0.433 80 G N 3.692 112.453 108.800 -0.065 0.000 2.414 80 G HA2 0.176 4.136 3.960 0.000 0.000 0.256 80 G HA3 0.176 4.136 3.960 0.000 0.000 0.256 80 G C 0.993 175.837 174.900 -0.093 0.000 1.128 80 G CA 0.063 45.124 45.100 -0.065 0.000 0.944 80 G HN 2.082 nan 8.290 nan 0.000 0.500 81 G N -1.375 107.377 108.800 -0.080 0.000 2.230 81 G HA2 0.055 4.015 3.960 0.000 0.000 0.270 81 G HA3 0.055 4.015 3.960 0.000 0.000 0.270 81 G C 0.729 175.560 174.900 -0.116 0.000 0.987 81 G CA 1.769 46.822 45.100 -0.079 0.000 0.664 81 G HN 2.539 nan 8.290 nan 0.000 0.539 82 S N -0.557 115.032 115.700 -0.186 0.000 2.614 82 S HA 0.732 5.202 4.470 0.000 0.000 0.288 82 S C -0.008 174.345 174.600 -0.413 0.000 1.137 82 S CA 0.438 58.473 58.200 -0.274 0.000 0.992 82 S CB 2.219 65.228 63.200 -0.319 0.000 1.026 82 S HN 1.360 nan 8.310 nan 0.000 0.486 83 T N 0.675 115.040 114.554 -0.314 0.000 2.715 83 T HA 0.557 4.907 4.350 0.000 0.000 0.320 83 T C -0.454 173.988 174.700 -0.431 0.000 1.046 83 T CA -0.119 61.822 62.100 -0.266 0.000 0.983 83 T CB -0.039 68.764 68.868 -0.108 0.000 1.183 83 T HN 0.768 nan 8.240 nan 0.000 0.522 84 Y N -1.828 118.400 120.300 -0.120 0.000 2.677 84 Y HA 0.332 4.882 4.550 0.000 0.000 0.334 84 Y C -0.233 175.621 175.900 -0.076 0.000 1.196 84 Y CA -1.352 56.618 58.100 -0.218 0.000 1.059 84 Y CB 2.224 40.405 38.460 -0.465 0.000 1.315 84 Y HN 0.429 nan 8.280 nan 0.000 0.455 85 Q N 1.748 121.698 119.800 0.250 0.000 2.324 85 Q HA 0.227 4.567 4.340 0.000 0.000 0.373 85 Q C -0.888 175.277 176.000 0.275 0.000 0.909 85 Q CA -0.276 55.670 55.803 0.238 0.000 1.135 85 Q CB 1.042 29.930 28.738 0.250 0.000 1.313 85 Q HN 0.394 nan 8.270 nan 0.000 0.417 86 V N 4.116 124.132 119.914 0.170 0.000 2.584 86 V HA -0.016 4.104 4.120 0.000 0.000 0.303 86 V C -1.572 174.580 176.094 0.097 0.000 1.035 86 V CA -0.145 62.242 62.300 0.145 0.000 1.172 86 V CB -0.206 31.609 31.823 -0.012 0.000 0.896 86 V HN 0.264 nan 8.190 nan 0.000 0.486 87 P HA 0.487 nan 4.420 nan 0.000 0.277 87 P C -0.728 176.582 177.300 0.017 0.000 1.271 87 P CA -0.244 62.872 63.100 0.027 0.000 0.795 87 P CB 1.911 33.606 31.700 -0.009 0.000 1.101 88 V N -0.644 119.249 119.914 -0.034 0.000 2.872 88 V HA 0.099 4.219 4.120 0.000 0.000 0.257 88 V C -1.279 174.772 176.094 -0.072 0.000 1.698 88 V CA -0.716 61.578 62.300 -0.011 0.000 0.913 88 V CB 1.458 33.312 31.823 0.052 0.000 1.269 88 V HN 0.601 nan 8.190 nan 0.000 0.463 89 E N 4.737 124.870 120.200 -0.110 0.000 2.425 89 E HA 0.444 4.794 4.350 0.000 0.000 0.258 89 E C 0.049 176.647 176.600 -0.004 0.000 1.151 89 E CA 0.154 56.509 56.400 -0.075 0.000 0.958 89 E CB 0.586 30.256 29.700 -0.052 0.000 0.968 89 E HN 1.401 nan 8.360 nan 0.000 0.451 90 V N -1.228 118.687 119.914 0.001 0.000 2.417 90 V HA 0.548 4.668 4.120 0.000 0.000 0.291 90 V C 0.232 176.329 176.094 0.004 0.000 1.024 90 V CA -1.294 61.012 62.300 0.010 0.000 0.861 90 V CB 1.272 33.102 31.823 0.012 0.000 0.985 90 V HN 0.509 nan 8.190 nan 0.000 0.436 91 R N 5.618 126.123 120.500 0.007 0.000 2.971 91 R HA 0.192 4.532 4.340 0.000 0.000 0.278 91 R C -1.128 175.170 176.300 -0.005 0.000 1.022 91 R CA 0.141 56.244 56.100 0.006 0.000 1.187 91 R CB 0.112 30.418 30.300 0.009 0.000 1.126 91 R HN 0.663 nan 8.270 nan 0.000 0.510 92 P HA -0.204 nan 4.420 nan 0.000 0.205 92 P C 1.124 178.414 177.300 -0.016 0.000 1.193 92 P CA 2.163 65.258 63.100 -0.008 0.000 0.929 92 P CB -0.383 31.317 31.700 -0.000 0.000 0.772 93 V N -0.819 119.090 119.914 -0.009 0.000 2.311 93 V HA -0.288 3.832 4.120 0.000 0.000 0.256 93 V C 2.796 178.873 176.094 -0.028 0.000 1.077 93 V CA 2.507 64.800 62.300 -0.011 0.000 1.067 93 V CB -1.864 29.957 31.823 -0.003 0.000 0.659 93 V HN 0.040 nan 8.190 nan 0.000 0.451 94 R N 0.677 121.158 120.500 -0.031 0.000 2.066 94 R HA -0.117 4.223 4.340 0.000 0.000 0.232 94 R C 2.567 178.812 176.300 -0.091 0.000 1.131 94 R CA 2.089 58.160 56.100 -0.049 0.000 0.955 94 R CB -0.618 29.665 30.300 -0.029 0.000 0.851 94 R HN 0.666 nan 8.270 nan 0.000 0.432 95 R N 0.417 120.870 120.500 -0.079 0.000 2.094 95 R HA -0.168 4.172 4.340 0.000 0.000 0.239 95 R C 1.894 178.093 176.300 -0.168 0.000 1.137 95 R CA 2.308 58.341 56.100 -0.113 0.000 0.943 95 R CB -0.274 29.990 30.300 -0.059 0.000 0.850 95 R HN 0.238 nan 8.270 nan 0.000 0.433 96 N N 0.479 119.114 118.700 -0.109 0.000 2.036 96 N HA -0.199 4.541 4.740 0.000 0.000 0.195 96 N C 1.635 177.064 175.510 -0.135 0.000 1.037 96 N CA 1.809 54.799 53.050 -0.100 0.000 0.855 96 N CB -0.618 37.850 38.487 -0.031 0.000 1.033 96 N HN 0.371 nan 8.380 nan 0.000 0.423 97 A N 1.354 124.101 122.820 -0.121 0.000 1.859 97 A HA -0.175 4.145 4.320 0.000 0.000 0.218 97 A C 2.291 179.711 177.584 -0.272 0.000 1.209 97 A CA 1.531 53.489 52.037 -0.132 0.000 0.639 97 A CB -1.156 17.785 19.000 -0.100 0.000 0.835 97 A HN 0.260 nan 8.150 nan 0.000 0.450 98 L N -0.914 120.063 121.223 -0.410 0.000 1.997 98 L HA -0.316 4.024 4.340 0.000 0.000 0.216 98 L C 3.152 179.262 176.870 -1.267 0.000 1.074 98 L CA 1.545 55.887 54.840 -0.830 0.000 0.763 98 L CB -0.827 40.699 42.059 -0.889 0.000 0.890 98 L HN 0.502 nan 8.230 nan 0.000 0.434 99 A N -0.216 122.057 122.820 -0.912 0.000 1.892 99 A HA -0.279 4.041 4.320 0.000 0.000 0.218 99 A C 2.303 179.741 177.584 -0.244 0.000 1.188 99 A CA 2.284 53.988 52.037 -0.556 0.000 0.631 99 A CB -0.579 18.249 19.000 -0.287 0.000 0.822 99 A HN 0.385 nan 8.150 nan 0.000 0.447 100 M N -1.617 117.885 119.600 -0.162 0.000 2.080 100 M HA -0.178 4.302 4.480 0.000 0.000 0.260 100 M C 2.472 178.750 176.300 -0.037 0.000 1.068 100 M CA 2.067 57.391 55.300 0.040 0.000 1.109 100 M CB -0.414 32.278 32.600 0.153 0.000 1.342 100 M HN 0.497 nan 8.290 nan 0.000 0.405 101 R N 0.010 120.429 120.500 -0.135 0.000 2.083 101 R HA -0.202 4.138 4.340 0.000 0.000 0.237 101 R C 2.039 178.394 176.300 0.091 0.000 1.137 101 R CA 2.018 58.074 56.100 -0.073 0.000 0.951 101 R CB -0.183 30.066 30.300 -0.086 0.000 0.851 101 R HN 0.410 nan 8.270 nan 0.000 0.434 102 W N 0.852 122.135 121.300 -0.028 0.000 2.335 102 W HA -0.140 4.520 4.660 0.000 0.000 0.311 102 W C 2.100 178.606 176.519 -0.022 0.000 1.213 102 W CA 0.529 57.856 57.345 -0.029 0.000 1.274 102 W CB -1.093 28.348 29.460 -0.031 0.000 1.148 102 W HN 0.139 nan 8.180 nan 0.000 0.498 103 I N -0.054 120.655 120.570 0.232 0.000 2.151 103 I HA -0.346 3.824 4.170 0.000 0.000 0.243 103 I C 2.177 178.356 176.117 0.103 0.000 1.080 103 I CA 1.666 63.061 61.300 0.158 0.000 1.339 103 I CB -1.146 36.966 38.000 0.187 0.000 1.039 103 I HN -0.235 nan 8.210 nan 0.000 0.409 104 V N 0.574 120.510 119.914 0.035 0.000 2.244 104 V HA -0.250 3.870 4.120 0.000 0.000 0.244 104 V C 2.341 178.434 176.094 -0.003 0.000 1.042 104 V CA 1.950 64.224 62.300 -0.043 0.000 1.006 104 V CB -0.906 30.807 31.823 -0.183 0.000 0.641 104 V HN 0.410 nan 8.190 nan 0.000 0.446 105 E N 0.804 121.017 120.200 0.022 0.000 2.070 105 E HA -0.270 4.080 4.350 0.000 0.000 0.197 105 E C 2.271 178.885 176.600 0.023 0.000 1.004 105 E CA 1.610 58.026 56.400 0.028 0.000 0.805 105 E CB -0.395 29.342 29.700 0.062 0.000 0.744 105 E HN 0.609 nan 8.360 nan 0.000 0.451 106 A N 1.188 124.031 122.820 0.039 0.000 1.929 106 A HA 0.032 4.352 4.320 0.000 0.000 0.216 106 A C 2.352 179.948 177.584 0.020 0.000 1.176 106 A CA 1.344 53.393 52.037 0.020 0.000 0.628 106 A CB -0.440 18.574 19.000 0.024 0.000 0.816 106 A HN 0.282 nan 8.150 nan 0.000 0.444 107 A N 0.411 123.251 122.820 0.032 0.000 1.877 107 A HA -0.155 4.165 4.320 0.000 0.000 0.216 107 A C 2.126 179.721 177.584 0.018 0.000 1.186 107 A CA 1.458 53.514 52.037 0.032 0.000 0.620 107 A CB -0.467 18.562 19.000 0.050 0.000 0.822 107 A HN 0.533 nan 8.150 nan 0.000 0.443 108 R N -0.901 119.605 120.500 0.009 0.000 2.293 108 R HA -0.010 4.330 4.340 0.000 0.000 0.219 108 R C 1.340 177.641 176.300 0.001 0.000 1.091 108 R CA 1.006 57.107 56.100 0.002 0.000 1.004 108 R CB -0.014 30.282 30.300 -0.007 0.000 0.865 108 R HN 0.143 nan 8.270 nan 0.000 0.469 109 K N 0.419 120.820 120.400 0.002 0.000 2.358 109 K HA 0.133 4.453 4.320 0.000 0.000 0.200 109 K C 1.006 177.605 176.600 -0.001 0.000 1.030 109 K CA 0.135 56.421 56.287 -0.002 0.000 1.097 109 K CB 0.502 32.998 32.500 -0.007 0.000 0.862 109 K HN 0.047 nan 8.250 nan 0.000 0.534 110 R N 0.043 120.545 120.500 0.004 0.000 2.357 110 R HA -0.022 4.318 4.340 0.000 0.000 0.202 110 R C 0.888 177.190 176.300 0.004 0.000 1.047 110 R CA 0.647 56.749 56.100 0.004 0.000 1.034 110 R CB -0.290 30.016 30.300 0.010 0.000 0.875 110 R HN 0.220 nan 8.270 nan 0.000 0.473 111 G N 1.857 110.659 108.800 0.003 0.000 2.402 111 G HA2 -0.346 3.614 3.960 0.000 0.000 0.300 111 G HA3 -0.346 3.614 3.960 0.000 0.000 0.300 111 G C -0.312 174.590 174.900 0.005 0.000 0.987 111 G CA 1.004 46.105 45.100 0.003 0.000 0.881 111 G HN 0.379 nan 8.290 nan 0.000 0.512 112 D N -0.785 119.620 120.400 0.008 0.000 2.158 112 D HA 0.339 4.979 4.640 0.000 0.000 0.275 112 D C 1.953 178.259 176.300 0.009 0.000 1.170 112 D CA 0.044 54.049 54.000 0.009 0.000 1.007 112 D CB 0.243 41.050 40.800 0.013 0.000 1.144 112 D HN -0.008 nan 8.370 nan 0.000 0.509 113 K N -0.503 119.904 120.400 0.012 0.000 2.056 113 K HA 0.228 4.548 4.320 0.000 0.000 0.205 113 K C 0.282 176.890 176.600 0.013 0.000 1.035 113 K CA 0.652 56.946 56.287 0.011 0.000 0.955 113 K CB -0.047 32.461 32.500 0.012 0.000 0.769 113 K HN 0.186 nan 8.250 nan 0.000 0.447 114 S N 0.374 116.083 115.700 0.016 0.000 2.599 114 S HA 0.179 4.649 4.470 0.000 0.000 0.294 114 S C 0.671 175.283 174.600 0.020 0.000 1.094 114 S CA -0.597 57.614 58.200 0.018 0.000 0.931 114 S CB 1.964 65.176 63.200 0.021 0.000 1.093 114 S HN 0.092 nan 8.310 nan 0.000 0.488 115 M N 2.781 122.392 119.600 0.019 0.000 2.108 115 M HA -0.139 4.341 4.480 0.000 0.000 0.257 115 M C 1.877 178.196 176.300 0.032 0.000 1.071 115 M CA 2.381 57.694 55.300 0.021 0.000 1.093 115 M CB -1.326 31.283 32.600 0.015 0.000 1.345 115 M HN 0.874 nan 8.290 nan 0.000 0.403 116 A N -0.005 122.837 122.820 0.036 0.000 1.873 116 A HA -0.186 4.134 4.320 0.000 0.000 0.218 116 A C 2.277 179.888 177.584 0.046 0.000 1.193 116 A CA 2.145 54.210 52.037 0.047 0.000 0.629 116 A CB -1.232 17.796 19.000 0.047 0.000 0.826 116 A HN 0.602 nan 8.150 nan 0.000 0.447 117 L N -1.094 120.151 121.223 0.036 0.000 2.012 117 L HA -0.265 4.075 4.340 0.000 0.000 0.210 117 L C 2.948 179.838 176.870 0.033 0.000 1.073 117 L CA 1.927 56.786 54.840 0.032 0.000 0.748 117 L CB -0.516 41.558 42.059 0.025 0.000 0.891 117 L HN 0.406 nan 8.230 nan 0.000 0.431 118 R N -0.425 120.094 120.500 0.031 0.000 2.094 118 R HA -0.240 4.100 4.340 0.000 0.000 0.239 118 R C 2.165 178.491 176.300 0.043 0.000 1.137 118 R CA 1.671 57.789 56.100 0.030 0.000 0.943 118 R CB -0.847 29.468 30.300 0.025 0.000 0.850 118 R HN 0.175 nan 8.270 nan 0.000 0.433 119 L N 0.886 122.144 121.223 0.057 0.000 1.989 119 L HA -0.140 4.200 4.340 0.000 0.000 0.211 119 L C 2.349 179.268 176.870 0.082 0.000 1.071 119 L CA 2.155 57.049 54.840 0.089 0.000 0.749 119 L CB -0.865 41.266 42.059 0.119 0.000 0.890 119 L HN 0.222 nan 8.230 nan 0.000 0.431 120 A N -0.110 122.750 122.820 0.067 0.000 1.869 120 A HA -0.342 3.978 4.320 0.000 0.000 0.218 120 A C 2.087 179.695 177.584 0.039 0.000 1.203 120 A CA 2.597 54.665 52.037 0.052 0.000 0.638 120 A CB -1.342 17.685 19.000 0.044 0.000 0.831 120 A HN 0.746 nan 8.150 nan 0.000 0.450 121 N N -0.887 117.834 118.700 0.034 0.000 2.069 121 N HA -0.210 4.530 4.740 0.000 0.000 0.191 121 N C 1.889 177.414 175.510 0.025 0.000 1.031 121 N CA 1.390 54.456 53.050 0.025 0.000 0.852 121 N CB -0.200 38.300 38.487 0.022 0.000 1.018 121 N HN 0.625 nan 8.380 nan 0.000 0.423 122 E N 1.580 121.800 120.200 0.033 0.000 2.077 122 E HA -0.099 4.251 4.350 0.000 0.000 0.193 122 E C 1.874 178.493 176.600 0.031 0.000 0.989 122 E CA 0.919 57.340 56.400 0.034 0.000 0.800 122 E CB -0.290 29.438 29.700 0.048 0.000 0.746 122 E HN 0.308 nan 8.360 nan 0.000 0.452 123 L N 0.097 121.343 121.223 0.038 0.000 2.129 123 L HA -0.231 4.109 4.340 0.000 0.000 0.212 123 L C 2.420 179.287 176.870 -0.005 0.000 1.087 123 L CA 1.395 56.243 54.840 0.014 0.000 0.757 123 L CB -0.386 41.687 42.059 0.023 0.000 0.896 123 L HN 0.127 nan 8.230 nan 0.000 0.434 124 S N -0.293 115.410 115.700 0.006 0.000 2.329 124 S HA -0.162 4.308 4.470 0.000 0.000 0.215 124 S C 1.494 176.093 174.600 -0.001 0.000 1.031 124 S CA 1.280 59.480 58.200 0.001 0.000 0.985 124 S CB -0.394 62.810 63.200 0.007 0.000 0.917 124 S HN 0.404 nan 8.310 nan 0.000 0.441 125 D N 2.224 122.626 120.400 0.004 0.000 2.170 125 D HA -0.144 4.496 4.640 0.000 0.000 0.193 125 D C 1.978 178.278 176.300 0.001 0.000 1.004 125 D CA 1.472 55.474 54.000 0.003 0.000 0.860 125 D CB -0.428 40.375 40.800 0.005 0.000 0.931 125 D HN 0.418 nan 8.370 nan 0.000 0.448 126 A N 0.625 123.445 122.820 0.001 0.000 1.930 126 A HA 0.043 4.363 4.320 0.000 0.000 0.217 126 A C 2.198 179.774 177.584 -0.014 0.000 1.175 126 A CA 1.696 53.733 52.037 -0.000 0.000 0.627 126 A CB -0.744 18.257 19.000 0.001 0.000 0.815 126 A HN 0.239 nan 8.150 nan 0.000 0.443 127 A N -0.019 122.787 122.820 -0.023 0.000 2.259 127 A HA 0.005 4.325 4.320 0.000 0.000 0.212 127 A C 1.096 178.671 177.584 -0.015 0.000 1.178 127 A CA 1.490 53.510 52.037 -0.028 0.000 0.734 127 A CB -0.260 18.723 19.000 -0.028 0.000 0.774 127 A HN 0.640 nan 8.150 nan 0.000 0.481 128 E N -1.062 119.133 120.200 -0.008 0.000 3.313 128 E HA 0.075 4.425 4.350 0.000 0.000 0.164 128 E C -0.854 175.747 176.600 0.000 0.000 0.947 128 E CA -0.539 55.859 56.400 -0.003 0.000 1.390 128 E CB -1.846 27.852 29.700 -0.003 0.000 1.058 128 E HN 0.293 nan 8.360 nan 0.000 0.436 129 N N 1.846 120.548 118.700 0.003 0.000 2.537 129 N HA -0.190 4.550 4.740 0.000 0.000 0.286 129 N C 0.067 175.576 175.510 -0.001 0.000 1.245 129 N CA 1.110 54.163 53.050 0.004 0.000 0.704 129 N CB -0.379 38.112 38.487 0.007 0.000 0.910 129 N HN 0.346 nan 8.380 nan 0.000 0.542 130 K N -0.071 120.327 120.400 -0.002 0.000 3.080 130 K HA 0.184 4.504 4.320 0.000 0.000 0.200 130 K C 1.113 177.708 176.600 -0.007 0.000 1.741 130 K CA 0.920 57.204 56.287 -0.005 0.000 1.386 130 K CB 0.047 32.546 32.500 -0.002 0.000 2.059 130 K HN 0.369 nan 8.250 nan 0.000 0.612 131 G N 0.668 109.467 108.800 -0.002 0.000 2.583 131 G HA2 0.109 4.069 3.960 0.000 0.000 0.275 131 G HA3 0.109 4.069 3.960 0.000 0.000 0.275 131 G C 0.823 175.715 174.900 -0.014 0.000 1.342 131 G CA 0.630 45.728 45.100 -0.003 0.000 1.030 131 G HN 0.222 nan 8.290 nan 0.000 0.520 132 T N -0.082 114.462 114.554 -0.017 0.000 2.942 132 T HA 0.082 4.432 4.350 0.000 0.000 0.265 132 T C 2.677 177.345 174.700 -0.054 0.000 1.062 132 T CA 1.308 63.381 62.100 -0.045 0.000 1.139 132 T CB -0.297 68.543 68.868 -0.047 0.000 0.883 132 T HN 0.615 nan 8.240 nan 0.000 0.468 133 A N 2.460 125.286 122.820 0.009 0.000 1.851 133 A HA -0.098 4.222 4.320 0.000 0.000 0.216 133 A C 2.693 180.320 177.584 0.072 0.000 1.195 133 A CA 2.202 54.292 52.037 0.088 0.000 0.622 133 A CB -1.331 17.754 19.000 0.142 0.000 0.831 133 A HN 0.510 nan 8.150 nan 0.000 0.444 134 V N -1.388 118.552 119.914 0.043 0.000 2.490 134 V HA -0.243 3.877 4.120 0.000 0.000 0.250 134 V C 2.284 178.356 176.094 -0.037 0.000 1.061 134 V CA 2.352 64.668 62.300 0.027 0.000 1.064 134 V CB -0.975 30.858 31.823 0.016 0.000 0.670 134 V HN 0.564 nan 8.190 nan 0.000 0.461 135 K N 1.468 121.827 120.400 -0.070 0.000 2.002 135 K HA -0.287 4.033 4.320 0.000 0.000 0.209 135 K C 2.295 178.776 176.600 -0.199 0.000 1.048 135 K CA 2.355 58.576 56.287 -0.110 0.000 0.930 135 K CB -0.297 32.143 32.500 -0.100 0.000 0.714 135 K HN 0.481 nan 8.250 nan 0.000 0.438 136 K N 1.698 121.917 120.400 -0.302 0.000 2.015 136 K HA -0.205 4.115 4.320 0.000 0.000 0.216 136 K C 2.259 178.520 176.600 -0.566 0.000 1.052 136 K CA 1.887 57.840 56.287 -0.556 0.000 0.937 136 K CB -0.542 31.355 32.500 -1.004 0.000 0.719 136 K HN 0.114 nan 8.250 nan 0.000 0.446 137 R N 0.485 120.733 120.500 -0.421 0.000 2.113 137 R HA -0.209 4.131 4.340 0.000 0.000 0.244 137 R C 1.742 177.684 176.300 -0.597 0.000 1.142 137 R CA 2.146 58.072 56.100 -0.291 0.000 0.953 137 R CB -0.469 29.845 30.300 0.023 0.000 0.860 137 R HN 0.330 nan 8.270 nan 0.000 0.438 138 E N 0.780 120.787 120.200 -0.323 0.000 2.072 138 E HA -0.142 4.208 4.350 0.000 0.000 0.191 138 E C 1.778 178.280 176.600 -0.164 0.000 0.985 138 E CA 1.112 57.398 56.400 -0.190 0.000 0.801 138 E CB -0.378 29.283 29.700 -0.065 0.000 0.750 138 E HN 0.433 nan 8.360 nan 0.000 0.452 139 D N 0.329 120.613 120.400 -0.193 0.000 2.123 139 D HA -0.134 4.506 4.640 0.000 0.000 0.196 139 D C 2.100 178.321 176.300 -0.132 0.000 0.992 139 D CA 1.063 54.972 54.000 -0.151 0.000 0.833 139 D CB -0.081 40.606 40.800 -0.187 0.000 0.954 139 D HN 0.058 nan 8.370 nan 0.000 0.455 140 V N 1.499 121.294 119.914 -0.198 0.000 2.307 140 V HA -0.219 3.901 4.120 0.000 0.000 0.245 140 V C 2.249 178.357 176.094 0.024 0.000 1.045 140 V CA 1.548 63.788 62.300 -0.099 0.000 1.024 140 V CB -0.707 31.064 31.823 -0.086 0.000 0.651 140 V HN 0.209 nan 8.190 nan 0.000 0.449 141 H N 0.573 119.638 119.070 -0.008 0.000 2.387 141 H HA -0.077 4.479 4.556 0.000 0.000 0.299 141 H C 2.514 177.826 175.328 -0.027 0.000 1.099 141 H CA 1.579 57.618 56.048 -0.014 0.000 1.315 141 H CB -0.285 29.472 29.762 -0.009 0.000 1.380 141 H HN 0.364 nan 8.280 nan 0.000 0.513 142 R N -0.622 119.929 120.500 0.084 0.000 2.115 142 R HA -0.070 4.270 4.340 0.000 0.000 0.226 142 R C 2.265 178.571 176.300 0.009 0.000 1.100 142 R CA 0.960 57.077 56.100 0.028 0.000 0.980 142 R CB -0.095 30.206 30.300 0.001 0.000 0.875 142 R HN 0.148 nan 8.270 nan 0.000 0.445 143 M N 0.808 120.414 119.600 0.009 0.000 2.059 143 M HA -0.028 4.452 4.480 0.000 0.000 0.259 143 M C 0.775 177.083 176.300 0.013 0.000 1.072 143 M CA 1.463 56.768 55.300 0.008 0.000 1.117 143 M CB -0.286 32.319 32.600 0.009 0.000 1.320 143 M HN 0.061 nan 8.290 nan 0.000 0.408 144 A N -0.496 122.340 122.820 0.027 0.000 2.310 144 A HA 0.365 4.685 4.320 0.000 0.000 0.260 144 A C 0.979 178.551 177.584 -0.020 0.000 1.112 144 A CA 0.473 52.515 52.037 0.008 0.000 0.804 144 A CB -0.010 18.996 19.000 0.010 0.000 1.081 144 A HN 0.680 nan 8.150 nan 0.000 0.499 145 E N -2.062 118.109 120.200 -0.048 0.000 5.052 145 E HA -0.317 4.033 4.350 0.000 0.000 0.167 145 E C 1.226 177.776 176.600 -0.082 0.000 1.146 145 E CA 3.090 59.455 56.400 -0.059 0.000 2.262 145 E CB -1.844 27.831 29.700 -0.042 0.000 1.785 145 E HN 1.352 nan 8.360 nan 0.000 0.455 146 A N -0.172 122.606 122.820 -0.070 0.000 2.216 146 A HA -0.018 4.302 4.320 0.000 0.000 0.214 146 A C 1.385 178.873 177.584 -0.160 0.000 1.160 146 A CA 1.381 53.367 52.037 -0.086 0.000 0.725 146 A CB -0.190 18.780 19.000 -0.050 0.000 0.784 146 A HN 0.394 nan 8.150 nan 0.000 0.472 147 N N -1.415 117.170 118.700 -0.193 0.000 2.194 147 N HA 0.032 4.772 4.740 0.000 0.000 0.231 147 N C 0.949 176.218 175.510 -0.403 0.000 1.247 147 N CA 0.078 52.888 53.050 -0.400 0.000 0.884 147 N CB 0.558 38.964 38.487 -0.134 0.000 1.146 147 N HN 0.419 nan 8.380 nan 0.000 0.516 148 K N 2.029 122.295 120.400 -0.223 0.000 2.286 148 K HA -0.058 4.262 4.320 0.000 0.000 0.203 148 K C 1.807 178.308 176.600 -0.165 0.000 1.045 148 K CA 1.314 57.523 56.287 -0.130 0.000 0.935 148 K CB -0.046 32.408 32.500 -0.077 0.000 0.737 148 K HN 0.157 nan 8.250 nan 0.000 0.460 149 A N -0.064 122.566 122.820 -0.317 0.000 2.032 149 A HA -0.139 4.181 4.320 0.000 0.000 0.221 149 A C 1.862 179.370 177.584 -0.126 0.000 1.165 149 A CA 1.458 53.334 52.037 -0.268 0.000 0.645 149 A CB -0.786 17.974 19.000 -0.400 0.000 0.807 149 A HN 0.463 nan 8.150 nan 0.000 0.453 150 F N -0.811 119.062 119.950 -0.130 0.000 2.512 150 F HA 0.372 4.899 4.527 0.000 0.000 0.296 150 F C 1.448 177.115 175.800 -0.222 0.000 1.110 150 F CA 0.115 57.993 58.000 -0.203 0.000 1.446 150 F CB -0.206 38.629 39.000 -0.275 0.000 1.092 150 F HN 0.396 nan 8.300 nan 0.000 0.554 151 A N 1.205 124.003 122.820 -0.038 0.000 6.131 151 A HA -0.292 4.028 4.320 0.000 0.000 0.421 151 A C 0.767 178.109 177.584 -0.404 0.000 1.585 151 A CA 0.915 52.853 52.037 -0.165 0.000 0.641 151 A CB -1.192 17.726 19.000 -0.136 0.000 2.282 151 A HN 0.695 nan 8.150 nan 0.000 0.449 152 H N -1.107 117.678 119.070 -0.475 0.000 3.241 152 H HA 0.385 4.941 4.556 0.000 0.000 0.260 152 H C 0.545 175.669 175.328 -0.340 0.000 1.084 152 H CA 0.810 56.608 56.048 -0.417 0.000 1.203 152 H CB -0.310 29.357 29.762 -0.157 0.000 1.524 152 H HN 1.366 nan 8.280 nan 0.000 0.521 153 Y N 0.000 120.023 120.300 -0.461 0.000 2.660 153 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 153 Y CA 0.000 57.903 58.100 -0.328 0.000 1.940 153 Y CB 0.000 38.383 38.460 -0.128 0.000 1.050 153 Y HN 0.000 nan 8.280 nan 0.000 0.758