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 3ink_1_D DATA FIRST_RESID 6 DATA SEQUENCE STKKTQLQLE HLLLDLQMIL NGINNYKNPK LTRMLTFKFY MPKKATELKH DATA SEQUENCE LQcLEEELKP LEEVLNLAQS KNFHLRPRDL ISNINVIVLE LKGXXXXXXc DATA SEQUENCE EYADETATIV EFLNRWITFA QSIISTLT 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.597 174.600 -0.006 0.000 1.055 6 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 6 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 7 T N 0.746 115.297 114.554 -0.005 0.000 2.951 7 T HA 0.026 4.375 4.350 -0.000 0.000 0.268 7 T C 1.584 176.281 174.700 -0.004 0.000 1.073 7 T CA 1.639 63.736 62.100 -0.006 0.000 1.134 7 T CB -0.392 68.472 68.868 -0.007 0.000 0.884 7 T HN 0.547 nan 8.240 nan 0.000 0.479 8 K N 1.682 122.080 120.400 -0.003 0.000 2.103 8 K HA 0.098 4.418 4.320 -0.000 0.000 0.204 8 K C 2.209 178.810 176.600 0.001 0.000 1.052 8 K CA 1.160 57.447 56.287 0.000 0.000 0.945 8 K CB -0.145 32.356 32.500 0.002 0.000 0.722 8 K HN 0.126 nan 8.250 nan 0.000 0.443 9 K N -0.487 119.911 120.400 -0.003 0.000 2.097 9 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 9 K C 1.632 178.228 176.600 -0.007 0.000 1.049 9 K CA 1.774 58.056 56.287 -0.007 0.000 0.933 9 K CB -0.064 32.429 32.500 -0.011 0.000 0.717 9 K HN 0.178 nan 8.250 nan 0.000 0.442 10 T N 0.992 115.542 114.554 -0.005 0.000 2.777 10 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 10 T C 1.771 176.472 174.700 0.001 0.000 1.040 10 T CA 0.922 63.020 62.100 -0.004 0.000 1.141 10 T CB -0.081 68.783 68.868 -0.006 0.000 0.868 10 T HN 0.309 nan 8.240 nan 0.000 0.444 11 Q N 0.170 119.970 119.800 0.001 0.000 2.030 11 Q HA -0.133 4.206 4.340 -0.000 0.000 0.204 11 Q C 2.300 178.312 176.000 0.021 0.000 0.986 11 Q CA 1.404 57.210 55.803 0.005 0.000 0.843 11 Q CB -0.275 28.465 28.738 0.003 0.000 0.904 11 Q HN 0.351 nan 8.270 nan 0.000 0.420 12 L N 0.591 121.828 121.223 0.023 0.000 2.046 12 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 12 L C 2.390 179.290 176.870 0.050 0.000 1.077 12 L CA 1.737 56.603 54.840 0.044 0.000 0.747 12 L CB -0.489 41.587 42.059 0.029 0.000 0.896 12 L HN 0.211 nan 8.230 nan 0.000 0.432 13 Q N -1.757 118.049 119.800 0.010 0.000 2.172 13 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 13 Q C 2.046 178.078 176.000 0.054 0.000 0.964 13 Q CA 0.707 56.503 55.803 -0.011 0.000 0.855 13 Q CB -0.072 28.643 28.738 -0.038 0.000 0.918 13 Q HN 0.241 nan 8.270 nan 0.000 0.444 14 L N 0.822 122.076 121.223 0.051 0.000 2.044 14 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 14 L C 1.744 178.662 176.870 0.079 0.000 1.075 14 L CA 1.819 56.694 54.840 0.059 0.000 0.747 14 L CB -0.521 41.552 42.059 0.022 0.000 0.903 14 L HN 0.182 nan 8.230 nan 0.000 0.435 15 E N -1.859 118.387 120.200 0.078 0.000 2.204 15 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 15 E C 1.976 178.638 176.600 0.103 0.000 0.990 15 E CA 1.103 57.546 56.400 0.073 0.000 0.821 15 E CB -0.024 29.711 29.700 0.058 0.000 0.750 15 E HN 0.557 nan 8.360 nan 0.000 0.477 16 H N -0.521 118.562 119.070 0.021 0.000 2.343 16 H HA -0.050 4.506 4.556 -0.000 0.000 0.303 16 H C 1.962 177.308 175.328 0.029 0.000 1.068 16 H CA 1.115 57.178 56.048 0.024 0.000 1.359 16 H CB 0.131 29.904 29.762 0.019 0.000 1.402 16 H HN 0.073 nan 8.280 nan 0.000 0.515 17 L N 0.135 121.473 121.223 0.192 0.000 1.970 17 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 17 L C 2.190 179.120 176.870 0.100 0.000 1.071 17 L CA 1.510 56.427 54.840 0.128 0.000 0.751 17 L CB -0.931 41.194 42.059 0.110 0.000 0.889 17 L HN 0.359 nan 8.230 nan 0.000 0.432 18 L N -0.979 120.300 121.223 0.093 0.000 2.051 18 L HA -0.249 4.091 4.340 -0.000 0.000 0.214 18 L C 2.309 179.209 176.870 0.051 0.000 1.076 18 L CA 1.859 56.743 54.840 0.073 0.000 0.758 18 L CB -0.887 41.208 42.059 0.059 0.000 0.890 18 L HN 0.319 nan 8.230 nan 0.000 0.433 19 L N -0.806 120.435 121.223 0.030 0.000 2.109 19 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 19 L C 2.260 179.146 176.870 0.028 0.000 1.086 19 L CA 1.546 56.392 54.840 0.010 0.000 0.760 19 L CB -1.467 40.570 42.059 -0.036 0.000 0.910 19 L HN 0.353 nan 8.230 nan 0.000 0.437 20 D N -0.679 119.744 120.400 0.038 0.000 2.117 20 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 20 D C 2.233 178.570 176.300 0.061 0.000 0.987 20 D CA 0.766 54.799 54.000 0.055 0.000 0.829 20 D CB 0.170 41.013 40.800 0.072 0.000 0.961 20 D HN 0.120 nan 8.370 nan 0.000 0.460 21 L N 1.068 122.327 121.223 0.060 0.000 2.046 21 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 21 L C 2.296 179.204 176.870 0.064 0.000 1.077 21 L CA 1.614 56.490 54.840 0.060 0.000 0.747 21 L CB -0.761 41.339 42.059 0.068 0.000 0.896 21 L HN 0.037 nan 8.230 nan 0.000 0.432 22 Q N -1.916 117.918 119.800 0.056 0.000 2.172 22 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 22 Q C 2.206 178.241 176.000 0.059 0.000 0.964 22 Q CA 1.093 56.924 55.803 0.046 0.000 0.855 22 Q CB -0.073 28.682 28.738 0.028 0.000 0.918 22 Q HN 0.476 nan 8.270 nan 0.000 0.444 23 M N -0.121 119.526 119.600 0.080 0.000 2.229 23 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 23 M C 1.847 178.265 176.300 0.197 0.000 1.063 23 M CA 1.246 56.620 55.300 0.123 0.000 1.114 23 M CB -0.005 32.685 32.600 0.151 0.000 1.387 23 M HN 0.228 nan 8.290 nan 0.000 0.420 24 I N -0.414 120.266 120.570 0.182 0.000 2.286 24 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 24 I C 2.242 178.487 176.117 0.213 0.000 1.104 24 I CA 0.624 62.083 61.300 0.266 0.000 1.397 24 I CB -0.266 37.822 38.000 0.148 0.000 1.072 24 I HN 0.205 nan 8.210 nan 0.000 0.417 25 L N 1.154 122.446 121.223 0.115 0.000 2.079 25 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 25 L C 1.914 178.803 176.870 0.031 0.000 1.081 25 L CA 1.991 56.871 54.840 0.067 0.000 0.752 25 L CB -0.861 41.225 42.059 0.045 0.000 0.896 25 L HN 0.206 nan 8.230 nan 0.000 0.433 26 N N -0.708 118.006 118.700 0.023 0.000 2.270 26 N HA -0.058 4.682 4.740 -0.000 0.000 0.181 26 N C 1.752 177.183 175.510 -0.132 0.000 1.016 26 N CA 1.153 54.182 53.050 -0.035 0.000 0.870 26 N CB -0.465 38.006 38.487 -0.027 0.000 0.979 26 N HN 0.450 nan 8.380 nan 0.000 0.431 27 G N -0.035 108.633 108.800 -0.219 0.000 2.421 27 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.217 27 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.217 27 G C 1.464 176.008 174.900 -0.594 0.000 1.143 27 G CA 0.292 44.897 45.100 -0.824 0.000 0.784 27 G HN 0.201 nan 8.290 nan 0.000 0.541 28 I N 0.313 120.771 120.570 -0.186 0.000 2.185 28 I HA -0.018 4.152 4.170 -0.000 0.000 0.235 28 I C 1.123 177.188 176.117 -0.086 0.000 1.069 28 I CA 0.318 61.585 61.300 -0.054 0.000 1.354 28 I CB -0.187 37.849 38.000 0.060 0.000 1.093 28 I HN -0.023 nan 8.210 nan 0.000 0.411 29 N N 2.407 121.068 118.700 -0.065 0.000 2.991 29 N HA -0.052 4.688 4.740 -0.000 0.000 0.324 29 N C -0.985 174.466 175.510 -0.098 0.000 1.208 29 N CA 0.150 53.154 53.050 -0.077 0.000 1.190 29 N CB -0.825 37.636 38.487 -0.044 0.000 1.443 29 N HN 0.440 nan 8.380 nan 0.000 0.542 30 N N -2.160 116.465 118.700 -0.126 0.000 2.598 30 N HA 0.109 4.848 4.740 -0.000 0.000 0.263 30 N C -0.512 174.932 175.510 -0.110 0.000 1.254 30 N CA -0.786 52.209 53.050 -0.093 0.000 0.863 30 N CB 0.297 38.749 38.487 -0.059 0.000 1.586 30 N HN -0.136 nan 8.380 nan 0.000 0.491 31 Y N -0.210 120.072 120.300 -0.029 0.000 2.639 31 Y HA 0.066 4.616 4.550 -0.000 0.000 0.297 31 Y C 1.822 177.709 175.900 -0.022 0.000 1.151 31 Y CA 0.779 58.868 58.100 -0.019 0.000 1.335 31 Y CB 0.161 38.612 38.460 -0.014 0.000 0.994 31 Y HN 0.637 nan 8.280 nan 0.000 0.548 32 K N 0.603 121.058 120.400 0.091 0.000 2.404 32 K HA -0.024 4.296 4.320 -0.000 0.000 0.194 32 K C -0.028 176.577 176.600 0.008 0.000 1.023 32 K CA 0.025 56.339 56.287 0.045 0.000 1.094 32 K CB 0.008 32.517 32.500 0.016 0.000 0.841 32 K HN 0.058 nan 8.250 nan 0.000 0.523 33 N N 1.239 119.930 118.700 -0.014 0.000 2.609 33 N HA 0.129 4.869 4.740 -0.000 0.000 0.234 33 N C -2.129 173.378 175.510 -0.005 0.000 1.001 33 N CA -2.204 50.832 53.050 -0.025 0.000 0.926 33 N CB 1.501 39.948 38.487 -0.066 0.000 1.130 33 N HN -0.055 nan 8.380 nan 0.000 0.510 34 P HA 0.044 nan 4.420 nan 0.000 0.249 34 P C 0.166 177.483 177.300 0.027 0.000 1.241 34 P CA 0.397 63.512 63.100 0.025 0.000 0.781 34 P CB 0.457 32.176 31.700 0.032 0.000 1.088 35 K N -0.546 119.872 120.400 0.031 0.000 2.358 35 K HA 0.154 4.474 4.320 -0.000 0.000 0.200 35 K C 1.581 178.212 176.600 0.052 0.000 1.030 35 K CA -0.450 55.867 56.287 0.049 0.000 1.097 35 K CB -0.550 31.986 32.500 0.060 0.000 0.862 35 K HN 0.075 nan 8.250 nan 0.000 0.534 36 L N 1.860 123.096 121.223 0.022 0.000 1.997 36 L HA -0.268 4.072 4.340 -0.000 0.000 0.216 36 L C 1.928 178.819 176.870 0.034 0.000 1.074 36 L CA 2.484 57.332 54.840 0.013 0.000 0.763 36 L CB -1.097 40.933 42.059 -0.049 0.000 0.890 36 L HN 0.299 nan 8.230 nan 0.000 0.434 37 T N -1.979 112.588 114.554 0.022 0.000 2.833 37 T HA -0.168 4.181 4.350 -0.000 0.000 0.269 37 T C 1.863 176.589 174.700 0.043 0.000 1.054 37 T CA 1.229 63.344 62.100 0.025 0.000 1.135 37 T CB -0.527 68.348 68.868 0.012 0.000 0.869 37 T HN 0.413 nan 8.240 nan 0.000 0.466 38 R N 1.454 121.994 120.500 0.066 0.000 2.066 38 R HA 0.284 4.624 4.340 -0.000 0.000 0.224 38 R C 2.346 178.762 176.300 0.192 0.000 1.122 38 R CA 0.725 56.874 56.100 0.082 0.000 0.974 38 R CB -1.109 29.253 30.300 0.103 0.000 0.871 38 R HN 0.402 nan 8.270 nan 0.000 0.435 39 M N 0.830 120.585 119.600 0.258 0.000 2.446 39 M HA -0.044 4.436 4.480 -0.000 0.000 0.263 39 M C 1.332 177.846 176.300 0.357 0.000 1.066 39 M CA 0.861 56.395 55.300 0.391 0.000 1.087 39 M CB -0.154 32.563 32.600 0.196 0.000 1.406 39 M HN -0.041 nan 8.290 nan 0.000 0.459 40 L N -0.153 121.186 121.223 0.195 0.000 2.552 40 L HA -0.040 4.300 4.340 -0.000 0.000 0.227 40 L C 2.511 179.448 176.870 0.112 0.000 1.146 40 L CA 1.430 56.358 54.840 0.146 0.000 0.858 40 L CB -0.763 41.343 42.059 0.080 0.000 0.969 40 L HN 0.378 nan 8.230 nan 0.000 0.451 41 T N -4.667 109.916 114.554 0.049 0.000 3.100 41 T HA 0.071 4.421 4.350 -0.000 0.000 0.253 41 T C 0.563 175.150 174.700 -0.187 0.000 1.118 41 T CA -0.185 61.856 62.100 -0.098 0.000 1.058 41 T CB -0.454 68.295 68.868 -0.198 0.000 0.953 41 T HN -0.077 nan 8.240 nan 0.000 0.515 42 F N 2.427 122.361 119.950 -0.027 0.000 2.410 42 F HA 0.438 4.964 4.527 -0.000 0.000 0.348 42 F C 0.837 176.547 175.800 -0.150 0.000 1.106 42 F CA -1.070 56.850 58.000 -0.133 0.000 1.163 42 F CB 0.890 39.809 39.000 -0.136 0.000 1.129 42 F HN -0.202 nan 8.300 nan 0.000 0.516 43 K N 3.788 124.095 120.400 -0.155 0.000 2.322 43 K HA 0.404 4.724 4.320 -0.000 0.000 0.283 43 K C -1.240 174.996 176.600 -0.606 0.000 1.042 43 K CA 0.074 56.215 56.287 -0.244 0.000 0.958 43 K CB 0.617 32.970 32.500 -0.246 0.000 0.984 43 K HN 0.396 nan 8.250 nan 0.000 0.473 44 F N 1.606 121.416 119.950 -0.234 0.000 2.578 44 F HA 0.287 4.814 4.527 -0.000 0.000 0.311 44 F C -0.664 175.031 175.800 -0.175 0.000 1.094 44 F CA -0.956 56.811 58.000 -0.387 0.000 0.923 44 F CB 1.152 39.889 39.000 -0.439 0.000 1.230 44 F HN 0.323 nan 8.300 nan 0.000 0.450 45 Y N 3.357 123.657 120.300 -0.000 0.000 2.308 45 Y HA 0.506 5.056 4.550 -0.000 0.000 0.329 45 Y C 0.247 176.273 175.900 0.210 0.000 1.111 45 Y CA -1.455 56.588 58.100 -0.096 0.000 1.179 45 Y CB 0.762 38.816 38.460 -0.677 0.000 1.201 45 Y HN 0.255 nan 8.280 nan 0.000 0.483 46 M N 5.810 125.657 119.600 0.411 0.000 2.423 46 M HA 0.383 4.863 4.480 -0.000 0.000 0.335 46 M C -2.557 173.998 176.300 0.425 0.000 1.177 46 M CA -1.862 53.676 55.300 0.397 0.000 1.038 46 M CB 1.729 34.470 32.600 0.234 0.000 1.641 46 M HN 0.348 nan 8.290 nan 0.000 0.455 47 P HA 0.205 nan 4.420 nan 0.000 0.281 47 P C -0.095 177.217 177.300 0.020 0.000 1.249 47 P CA -0.315 62.892 63.100 0.178 0.000 0.810 47 P CB 1.323 33.071 31.700 0.080 0.000 1.008 48 K N 2.510 122.902 120.400 -0.013 0.000 2.063 48 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 48 K C 0.479 177.017 176.600 -0.103 0.000 1.048 48 K CA 1.384 57.645 56.287 -0.044 0.000 0.928 48 K CB -0.011 32.456 32.500 -0.055 0.000 0.713 48 K HN 0.554 nan 8.250 nan 0.000 0.442 49 K N -1.581 118.704 120.400 -0.191 0.000 2.557 49 K HA 0.492 4.812 4.320 -0.000 0.000 0.261 49 K C -1.895 174.456 176.600 -0.415 0.000 0.932 49 K CA -0.815 55.333 56.287 -0.233 0.000 0.829 49 K CB 1.986 34.375 32.500 -0.186 0.000 1.358 49 K HN -0.038 nan 8.250 nan 0.000 0.430 50 A N 1.766 124.425 122.820 -0.269 0.000 2.763 50 A HA 0.379 4.699 4.320 -0.000 0.000 0.325 50 A C 0.254 178.064 177.584 0.378 0.000 1.209 50 A CA -0.437 51.498 52.037 -0.170 0.000 0.764 50 A CB 0.375 19.010 19.000 -0.609 0.000 1.120 50 A HN 0.852 nan 8.150 nan 0.000 0.463 51 T N -1.730 113.153 114.554 0.548 0.000 2.990 51 T HA 0.331 4.681 4.350 -0.000 0.000 0.250 51 T C 0.398 175.340 174.700 0.404 0.000 1.041 51 T CA 0.543 62.907 62.100 0.440 0.000 1.010 51 T CB -0.014 69.031 68.868 0.295 0.000 1.003 51 T HN 0.628 nan 8.240 nan 0.000 0.499 52 E N 0.041 120.555 120.200 0.524 0.000 2.459 52 E HA 0.551 4.901 4.350 -0.000 0.000 0.275 52 E C 0.087 176.833 176.600 0.243 0.000 0.987 52 E CA -0.932 55.562 56.400 0.158 0.000 0.828 52 E CB 1.254 30.903 29.700 -0.084 0.000 1.428 52 E HN -0.106 nan 8.360 nan 0.000 0.457 53 L N 0.746 122.046 121.223 0.129 0.000 2.291 53 L HA -0.102 4.238 4.340 -0.000 0.000 0.214 53 L C 2.286 179.202 176.870 0.077 0.000 1.120 53 L CA 1.252 56.206 54.840 0.190 0.000 0.799 53 L CB -0.642 41.470 42.059 0.088 0.000 0.925 53 L HN 0.553 nan 8.230 nan 0.000 0.446 54 K N -1.051 119.293 120.400 -0.093 0.000 2.362 54 K HA -0.152 4.168 4.320 -0.000 0.000 0.200 54 K C 1.419 177.984 176.600 -0.057 0.000 1.046 54 K CA 1.039 57.271 56.287 -0.091 0.000 0.952 54 K CB -0.294 32.133 32.500 -0.121 0.000 0.753 54 K HN 0.312 nan 8.250 nan 0.000 0.466 55 H N 0.825 119.969 119.070 0.124 0.000 2.562 55 H HA 0.079 4.635 4.556 0.000 0.000 0.272 55 H C 1.282 176.650 175.328 0.067 0.000 1.019 55 H CA 0.425 56.523 56.048 0.084 0.000 1.160 55 H CB -0.081 29.714 29.762 0.055 0.000 1.334 55 H HN 0.218 nan 8.280 nan 0.000 0.611 56 L N 0.124 121.413 121.223 0.111 0.000 2.599 56 L HA -0.055 4.285 4.340 -0.000 0.000 0.230 56 L C 2.359 179.190 176.870 -0.066 0.000 1.141 56 L CA 0.153 54.974 54.840 -0.031 0.000 0.877 56 L CB 0.070 42.152 42.059 0.039 0.000 1.009 56 L HN 0.100 nan 8.230 nan 0.000 0.447 57 Q N -0.139 119.672 119.800 0.018 0.000 2.079 57 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 57 Q C 2.149 178.176 176.000 0.044 0.000 0.974 57 Q CA 1.382 57.198 55.803 0.022 0.000 0.840 57 Q CB -0.269 28.491 28.738 0.035 0.000 0.898 57 Q HN 0.543 nan 8.270 nan 0.000 0.430 58 c N 0.307 118.966 118.600 0.099 0.000 2.511 58 c HA -0.007 4.563 4.570 -0.000 0.000 0.277 58 c C 2.337 176.569 174.090 0.237 0.000 1.451 58 c CA 0.083 56.574 56.329 0.270 0.000 1.735 58 c CB -1.289 41.463 42.510 0.403 0.000 1.704 58 c HN 0.394 nan 8.230 nan 0.000 0.571 59 L N 0.115 121.221 121.223 -0.194 0.000 2.586 59 L HA 0.240 4.580 4.340 -0.000 0.000 0.204 59 L C 2.324 179.109 176.870 -0.142 0.000 1.053 59 L CA 1.160 55.711 54.840 -0.482 0.000 0.856 59 L CB -0.786 40.530 42.059 -1.237 0.000 1.192 59 L HN 0.118 nan 8.230 nan 0.000 0.484 60 E N 0.165 120.298 120.200 -0.112 0.000 2.114 60 E HA -0.312 4.038 4.350 -0.000 0.000 0.199 60 E C 1.796 178.412 176.600 0.026 0.000 1.008 60 E CA 2.128 58.505 56.400 -0.038 0.000 0.810 60 E CB 0.015 29.701 29.700 -0.023 0.000 0.739 60 E HN 0.614 nan 8.360 nan 0.000 0.456 61 E N -0.237 120.014 120.200 0.086 0.000 2.106 61 E HA -0.157 4.192 4.350 -0.000 0.000 0.192 61 E C 1.821 178.497 176.600 0.127 0.000 0.984 61 E CA 0.755 57.238 56.400 0.139 0.000 0.806 61 E CB 0.106 29.958 29.700 0.254 0.000 0.750 61 E HN 0.186 nan 8.360 nan 0.000 0.458 62 E N 0.244 120.533 120.200 0.148 0.000 2.481 62 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 62 E C 1.736 178.369 176.600 0.055 0.000 1.047 62 E CA 0.107 56.561 56.400 0.090 0.000 0.867 62 E CB 0.192 29.977 29.700 0.142 0.000 0.858 62 E HN 0.159 nan 8.360 nan 0.000 0.513 63 L N 1.297 122.552 121.223 0.053 0.000 2.083 63 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 63 L C 2.201 179.072 176.870 0.002 0.000 1.083 63 L CA 1.861 56.716 54.840 0.024 0.000 0.752 63 L CB -0.746 41.313 42.059 -0.000 0.000 0.899 63 L HN 0.160 nan 8.230 nan 0.000 0.433 64 K N -1.366 119.029 120.400 -0.008 0.000 2.243 64 K HA 0.042 4.362 4.320 -0.000 0.000 0.201 64 K C -0.804 175.768 176.600 -0.047 0.000 1.051 64 K CA 0.428 56.698 56.287 -0.027 0.000 0.970 64 K CB -1.608 30.876 32.500 -0.026 0.000 0.755 64 K HN 0.169 nan 8.250 nan 0.000 0.465 65 P HA -0.165 nan 4.420 nan 0.000 0.215 65 P C 1.503 178.795 177.300 -0.013 0.000 1.157 65 P CA 0.900 63.935 63.100 -0.109 0.000 0.863 65 P CB 0.012 31.567 31.700 -0.241 0.000 0.787 66 L N 0.169 121.451 121.223 0.098 0.000 2.042 66 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 66 L C 2.382 179.238 176.870 -0.023 0.000 1.076 66 L CA 2.076 56.953 54.840 0.062 0.000 0.749 66 L CB -0.649 41.413 42.059 0.005 0.000 0.893 66 L HN 0.075 nan 8.230 nan 0.000 0.432 67 E N -0.101 120.072 120.200 -0.044 0.000 2.051 67 E HA -0.314 4.036 4.350 -0.000 0.000 0.192 67 E C 2.016 178.560 176.600 -0.093 0.000 0.991 67 E CA 1.546 57.902 56.400 -0.073 0.000 0.799 67 E CB -0.133 29.530 29.700 -0.062 0.000 0.748 67 E HN 0.565 nan 8.360 nan 0.000 0.449 68 E N 0.123 120.262 120.200 -0.101 0.000 2.077 68 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 68 E C 2.131 178.610 176.600 -0.201 0.000 0.989 68 E CA 1.387 57.708 56.400 -0.131 0.000 0.800 68 E CB 0.148 29.770 29.700 -0.130 0.000 0.746 68 E HN 0.205 nan 8.360 nan 0.000 0.452 69 V N 1.368 121.120 119.914 -0.269 0.000 2.427 69 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 69 V C 2.465 178.439 176.094 -0.199 0.000 1.051 69 V CA 1.221 63.267 62.300 -0.423 0.000 1.048 69 V CB -0.406 31.155 31.823 -0.435 0.000 0.666 69 V HN 0.313 nan 8.190 nan 0.000 0.456 70 L N 0.636 121.793 121.223 -0.111 0.000 2.349 70 L HA -0.167 4.173 4.340 -0.000 0.000 0.220 70 L C 2.182 179.021 176.870 -0.051 0.000 1.130 70 L CA 1.011 55.816 54.840 -0.058 0.000 0.791 70 L CB -0.710 41.274 42.059 -0.125 0.000 0.918 70 L HN 0.415 nan 8.230 nan 0.000 0.444 71 N N -0.091 118.562 118.700 -0.078 0.000 2.520 71 N HA -0.098 4.642 4.740 -0.000 0.000 0.185 71 N C 1.742 177.245 175.510 -0.012 0.000 1.068 71 N CA 0.996 54.018 53.050 -0.046 0.000 0.911 71 N CB 0.001 38.455 38.487 -0.056 0.000 0.961 71 N HN 0.422 nan 8.380 nan 0.000 0.446 72 L N 0.295 121.508 121.223 -0.017 0.000 2.341 72 L HA 0.132 4.472 4.340 -0.000 0.000 0.214 72 L C 1.030 177.937 176.870 0.061 0.000 1.115 72 L CA -0.129 54.724 54.840 0.021 0.000 0.820 72 L CB -0.168 41.897 42.059 0.010 0.000 0.944 72 L HN -0.018 nan 8.230 nan 0.000 0.452 73 A N -0.200 122.681 122.820 0.102 0.000 2.407 73 A HA 0.260 4.580 4.320 -0.000 0.000 0.248 73 A C -0.123 177.575 177.584 0.189 0.000 1.082 73 A CA -0.250 51.894 52.037 0.177 0.000 0.785 73 A CB 0.249 19.477 19.000 0.381 0.000 1.020 73 A HN 0.117 nan 8.150 nan 0.000 0.489 74 Q N 1.266 121.143 119.800 0.128 0.000 2.344 74 Q HA 0.240 4.580 4.340 -0.000 0.000 0.253 74 Q C 1.349 177.450 176.000 0.167 0.000 1.050 74 Q CA 0.845 56.710 55.803 0.104 0.000 0.912 74 Q CB 0.837 29.600 28.738 0.042 0.000 1.258 74 Q HN 0.887 nan 8.270 nan 0.000 0.443 75 S N 2.244 118.087 115.700 0.239 0.000 2.441 75 S HA -0.281 4.188 4.470 -0.000 0.000 0.242 75 S C 1.101 175.866 174.600 0.274 0.000 1.018 75 S CA 1.377 59.784 58.200 0.345 0.000 0.988 75 S CB -0.038 63.262 63.200 0.166 0.000 0.778 75 S HN 0.450 nan 8.310 nan 0.000 0.498 76 K N 1.908 122.382 120.400 0.124 0.000 2.365 76 K HA 0.164 4.484 4.320 -0.000 0.000 0.199 76 K C 1.318 177.936 176.600 0.030 0.000 1.045 76 K CA 0.710 57.042 56.287 0.074 0.000 0.962 76 K CB -0.233 32.292 32.500 0.042 0.000 0.759 76 K HN 0.389 nan 8.250 nan 0.000 0.469 77 N N 0.029 118.687 118.700 -0.071 0.000 2.461 77 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 77 N C -0.524 174.795 175.510 -0.319 0.000 1.134 77 N CA 0.390 53.312 53.050 -0.214 0.000 0.878 77 N CB 0.177 38.469 38.487 -0.325 0.000 0.972 77 N HN 0.068 nan 8.380 nan 0.000 0.456 78 F N -0.101 119.876 119.950 0.044 0.000 2.394 78 F HA 0.159 4.686 4.527 -0.000 0.000 0.340 78 F C 1.851 177.709 175.800 0.097 0.000 1.105 78 F CA -0.814 57.222 58.000 0.059 0.000 1.124 78 F CB 1.080 40.100 39.000 0.034 0.000 1.145 78 F HN -0.013 nan 8.300 nan 0.000 0.505 79 H N 1.817 120.987 119.070 0.168 0.000 2.387 79 H HA 0.104 4.660 4.556 -0.000 0.000 0.299 79 H C -0.347 175.036 175.328 0.091 0.000 1.090 79 H CA 1.661 57.765 56.048 0.094 0.000 1.332 79 H CB 0.150 29.950 29.762 0.063 0.000 1.386 79 H HN 0.309 nan 8.280 nan 0.000 0.516 80 L N 0.040 121.294 121.223 0.052 0.000 2.354 80 L HA 0.370 4.710 4.340 -0.000 0.000 0.264 80 L C -0.016 176.865 176.870 0.018 0.000 1.008 80 L CA -0.840 53.977 54.840 -0.038 0.000 0.819 80 L CB 1.747 43.786 42.059 -0.033 0.000 1.339 80 L HN -0.025 nan 8.230 nan 0.000 0.420 81 R N 2.277 122.762 120.500 -0.024 0.000 2.494 81 R HA -0.071 4.269 4.340 -0.000 0.000 0.291 81 R C -1.498 174.709 176.300 -0.155 0.000 0.953 81 R CA -0.665 55.402 56.100 -0.055 0.000 1.098 81 R CB -0.177 30.092 30.300 -0.053 0.000 0.911 81 R HN 0.411 nan 8.270 nan 0.000 0.407 82 P HA -0.371 nan 4.420 nan 0.000 0.220 82 P C 1.012 178.172 177.300 -0.233 0.000 1.155 82 P CA 1.295 64.108 63.100 -0.477 0.000 0.880 82 P CB 0.027 31.341 31.700 -0.644 0.000 0.790 83 R N 0.493 120.899 120.500 -0.157 0.000 2.080 83 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 83 R C 1.530 177.785 176.300 -0.076 0.000 1.137 83 R CA 2.375 58.416 56.100 -0.100 0.000 0.943 83 R CB -1.452 28.804 30.300 -0.073 0.000 0.846 83 R HN 0.120 nan 8.270 nan 0.000 0.431 84 D N 0.788 121.148 120.400 -0.067 0.000 2.104 84 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 84 D C 1.992 178.274 176.300 -0.031 0.000 0.994 84 D CA 0.972 54.949 54.000 -0.039 0.000 0.830 84 D CB -0.225 40.556 40.800 -0.031 0.000 0.959 84 D HN 0.116 nan 8.370 nan 0.000 0.452 85 L N 0.629 121.821 121.223 -0.052 0.000 2.012 85 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 85 L C 2.299 179.151 176.870 -0.031 0.000 1.073 85 L CA 1.167 55.988 54.840 -0.032 0.000 0.748 85 L CB -1.039 40.985 42.059 -0.058 0.000 0.891 85 L HN 0.136 nan 8.230 nan 0.000 0.431 86 I N -0.772 119.764 120.570 -0.058 0.000 2.252 86 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 86 I C 2.528 178.627 176.117 -0.030 0.000 1.102 86 I CA 1.027 62.300 61.300 -0.046 0.000 1.385 86 I CB -1.104 36.856 38.000 -0.066 0.000 1.064 86 I HN 0.212 nan 8.210 nan 0.000 0.414 87 S N 1.416 117.099 115.700 -0.028 0.000 2.368 87 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 87 S C 1.696 176.292 174.600 -0.007 0.000 1.029 87 S CA 1.174 59.363 58.200 -0.019 0.000 0.988 87 S CB -0.301 62.889 63.200 -0.017 0.000 0.838 87 S HN 0.475 nan 8.310 nan 0.000 0.462 88 N N 2.000 120.706 118.700 0.010 0.000 2.084 88 N HA 0.027 4.767 4.740 -0.000 0.000 0.190 88 N C 1.666 177.189 175.510 0.023 0.000 1.030 88 N CA 1.021 54.091 53.050 0.033 0.000 0.849 88 N CB -0.636 37.909 38.487 0.097 0.000 1.012 88 N HN 0.352 nan 8.380 nan 0.000 0.423 89 I N 1.200 121.780 120.570 0.018 0.000 2.315 89 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 89 I C 2.014 178.121 176.117 -0.016 0.000 1.125 89 I CA 0.947 62.248 61.300 0.003 0.000 1.392 89 I CB -0.257 37.736 38.000 -0.011 0.000 1.065 89 I HN 0.227 nan 8.210 nan 0.000 0.424 90 N N 0.390 119.079 118.700 -0.018 0.000 2.109 90 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 90 N C 2.003 177.500 175.510 -0.022 0.000 1.034 90 N CA 1.571 54.607 53.050 -0.023 0.000 0.846 90 N CB -0.010 38.464 38.487 -0.021 0.000 1.010 90 N HN 0.274 nan 8.380 nan 0.000 0.425 91 V N 1.223 121.124 119.914 -0.021 0.000 2.515 91 V HA -0.112 4.008 4.120 -0.000 0.000 0.250 91 V C 1.914 177.989 176.094 -0.031 0.000 1.058 91 V CA 1.260 63.545 62.300 -0.026 0.000 1.064 91 V CB -0.399 31.407 31.823 -0.028 0.000 0.675 91 V HN 0.184 nan 8.190 nan 0.000 0.461 92 I N -0.145 120.407 120.570 -0.031 0.000 2.439 92 I HA -0.099 4.071 4.170 -0.000 0.000 0.251 92 I C 2.413 178.522 176.117 -0.014 0.000 1.139 92 I CA 1.303 62.585 61.300 -0.031 0.000 1.438 92 I CB -0.265 37.723 38.000 -0.019 0.000 1.085 92 I HN 0.215 nan 8.210 nan 0.000 0.427 93 V N 0.594 120.498 119.914 -0.017 0.000 2.548 93 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 93 V C 2.338 178.425 176.094 -0.012 0.000 1.055 93 V CA 1.082 63.372 62.300 -0.017 0.000 1.065 93 V CB -0.406 31.388 31.823 -0.048 0.000 0.681 93 V HN 0.296 nan 8.190 nan 0.000 0.462 94 L N 0.074 121.287 121.223 -0.016 0.000 1.988 94 L HA -0.119 4.220 4.340 -0.000 0.000 0.207 94 L C 2.531 179.395 176.870 -0.011 0.000 1.071 94 L CA 1.882 56.714 54.840 -0.013 0.000 0.744 94 L CB -1.497 40.553 42.059 -0.015 0.000 0.893 94 L HN 0.405 nan 8.230 nan 0.000 0.433 95 E N -0.663 119.528 120.200 -0.016 0.000 2.097 95 E HA -0.274 4.076 4.350 -0.000 0.000 0.196 95 E C 2.092 178.687 176.600 -0.008 0.000 1.000 95 E CA 1.109 57.499 56.400 -0.017 0.000 0.804 95 E CB -0.133 29.550 29.700 -0.029 0.000 0.740 95 E HN 0.165 nan 8.360 nan 0.000 0.454 96 L N 0.841 122.064 121.223 -0.000 0.000 2.270 96 L HA -0.008 4.332 4.340 -0.000 0.000 0.210 96 L C 0.146 177.031 176.870 0.024 0.000 1.104 96 L CA 0.986 55.834 54.840 0.014 0.000 0.804 96 L CB -0.017 42.059 42.059 0.028 0.000 0.937 96 L HN -0.084 nan 8.230 nan 0.000 0.450 97 K N -0.655 119.759 120.400 0.022 0.000 2.205 97 K HA 0.699 5.019 4.320 -0.000 0.000 0.279 97 K C 0.052 176.656 176.600 0.007 0.000 1.027 97 K CA -0.149 56.152 56.287 0.023 0.000 0.932 97 K CB 0.946 33.461 32.500 0.025 0.000 1.032 97 K HN 0.034 nan 8.250 nan 0.000 0.466 106 E N 5.116 125.130 120.200 -0.311 0.000 2.059 106 E HA 0.120 4.469 4.350 -0.000 0.000 0.262 106 E C -0.140 176.322 176.600 -0.230 0.000 1.230 106 E CA 0.348 56.616 56.400 -0.219 0.000 0.951 106 E CB 0.471 30.099 29.700 -0.121 0.000 1.038 106 E HN 0.644 nan 8.360 nan 0.000 0.425 107 Y N 1.541 121.827 120.300 -0.023 0.000 2.804 107 Y HA 0.315 4.865 4.550 0.000 0.000 0.480 107 Y C 0.941 176.825 175.900 -0.027 0.000 1.449 107 Y CA -0.478 57.611 58.100 -0.020 0.000 2.066 107 Y CB 0.190 38.585 38.460 -0.107 0.000 1.795 107 Y HN 0.466 nan 8.280 nan 0.000 0.662 108 A N -0.792 122.139 122.820 0.184 0.000 2.587 108 A HA 0.387 4.707 4.320 -0.000 0.000 0.293 108 A C 0.066 177.683 177.584 0.055 0.000 1.087 108 A CA -0.487 51.603 52.037 0.087 0.000 0.692 108 A CB 0.822 19.873 19.000 0.086 0.000 1.291 108 A HN 0.652 nan 8.150 nan 0.000 0.407 109 D N 0.256 120.677 120.400 0.034 0.000 2.123 109 D HA -0.047 4.593 4.640 -0.000 0.000 0.200 109 D C 0.048 176.374 176.300 0.043 0.000 0.976 109 D CA 1.029 55.043 54.000 0.024 0.000 0.831 109 D CB 0.327 41.137 40.800 0.016 0.000 0.974 109 D HN 0.593 nan 8.370 nan 0.000 0.469 110 E N 1.683 121.915 120.200 0.054 0.000 2.290 110 E HA 0.082 4.432 4.350 -0.000 0.000 0.277 110 E C 0.131 176.792 176.600 0.102 0.000 1.035 110 E CA 0.010 56.449 56.400 0.064 0.000 0.873 110 E CB 1.145 30.876 29.700 0.053 0.000 1.029 110 E HN 0.159 nan 8.360 nan 0.000 0.419 111 T N 0.102 114.726 114.554 0.116 0.000 2.788 111 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 111 T C 0.080 174.867 174.700 0.145 0.000 0.984 111 T CA -0.940 61.259 62.100 0.164 0.000 0.972 111 T CB 1.505 70.453 68.868 0.132 0.000 1.039 111 T HN 0.459 nan 8.240 nan 0.000 0.530 112 A N 0.665 123.596 122.820 0.186 0.000 2.527 112 A HA 0.805 5.125 4.320 -0.000 0.000 0.293 112 A C 0.391 178.125 177.584 0.250 0.000 1.117 112 A CA -0.897 51.260 52.037 0.199 0.000 0.723 112 A CB 0.991 20.130 19.000 0.232 0.000 1.313 112 A HN 1.108 nan 8.150 nan 0.000 0.411 113 T N -0.935 113.751 114.554 0.220 0.000 2.816 113 T HA 0.440 4.790 4.350 -0.000 0.000 0.282 113 T C 1.239 176.084 174.700 0.243 0.000 0.993 113 T CA 0.183 62.433 62.100 0.250 0.000 0.994 113 T CB 0.090 69.051 68.868 0.155 0.000 1.025 113 T HN 0.582 nan 8.240 nan 0.000 0.529 114 I N 0.426 121.102 120.570 0.176 0.000 2.208 114 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 114 I C 2.529 178.670 176.117 0.040 0.000 1.097 114 I CA 0.953 62.177 61.300 -0.126 0.000 1.363 114 I CB -1.354 36.612 38.000 -0.056 0.000 1.051 114 I HN 0.468 nan 8.210 nan 0.000 0.413 115 V N 0.888 120.846 119.914 0.074 0.000 2.407 115 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 115 V C 2.501 178.638 176.094 0.071 0.000 1.055 115 V CA 2.055 64.392 62.300 0.063 0.000 1.049 115 V CB -0.855 30.996 31.823 0.046 0.000 0.662 115 V HN 0.491 nan 8.190 nan 0.000 0.455 116 E N -0.650 119.608 120.200 0.096 0.000 2.112 116 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 116 E C 1.995 178.655 176.600 0.100 0.000 0.979 116 E CA 1.150 57.600 56.400 0.083 0.000 0.814 116 E CB -0.190 29.569 29.700 0.098 0.000 0.762 116 E HN 0.624 nan 8.360 nan 0.000 0.460 117 F N 1.665 121.618 119.950 0.004 0.000 2.051 117 F HA -0.159 4.368 4.527 -0.000 0.000 0.296 117 F C 1.915 177.781 175.800 0.111 0.000 1.122 117 F CA 1.348 59.370 58.000 0.037 0.000 1.201 117 F CB -0.239 38.681 39.000 -0.134 0.000 0.978 117 F HN -0.118 nan 8.300 nan 0.000 0.472 118 L N 0.338 121.568 121.223 0.012 0.000 2.127 118 L HA -0.266 4.074 4.340 -0.000 0.000 0.211 118 L C 2.065 178.925 176.870 -0.018 0.000 1.089 118 L CA 1.904 56.723 54.840 -0.035 0.000 0.757 118 L CB -0.891 41.199 42.059 0.051 0.000 0.899 118 L HN 0.282 nan 8.230 nan 0.000 0.434 119 N N -0.345 118.347 118.700 -0.014 0.000 2.270 119 N HA -0.179 4.561 4.740 -0.000 0.000 0.181 119 N C 1.857 177.327 175.510 -0.067 0.000 1.016 119 N CA 0.598 53.638 53.050 -0.017 0.000 0.870 119 N CB 0.074 38.559 38.487 -0.004 0.000 0.979 119 N HN 0.245 nan 8.380 nan 0.000 0.431 120 R N -0.437 119.967 120.500 -0.160 0.000 2.236 120 R HA -0.020 4.320 4.340 -0.000 0.000 0.208 120 R C 1.082 177.147 176.300 -0.393 0.000 1.036 120 R CA 0.929 56.862 56.100 -0.279 0.000 1.001 120 R CB -0.524 29.569 30.300 -0.346 0.000 0.896 120 R HN 0.306 nan 8.270 nan 0.000 0.464 121 W N -0.108 121.092 121.300 -0.166 0.000 2.576 121 W HA 0.271 4.931 4.660 -0.001 0.000 0.275 121 W C 1.678 178.215 176.519 0.031 0.000 1.241 121 W CA -0.101 57.182 57.345 -0.103 0.000 1.328 121 W CB 0.032 29.329 29.460 -0.273 0.000 1.092 121 W HN -0.010 nan 8.180 nan 0.000 0.586 122 I N 0.103 120.766 120.570 0.156 0.000 2.179 122 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 122 I C 2.318 178.489 176.117 0.090 0.000 1.088 122 I CA 1.682 63.048 61.300 0.111 0.000 1.357 122 I CB -0.645 37.391 38.000 0.059 0.000 1.051 122 I HN -0.117 nan 8.210 nan 0.000 0.409 123 T N 0.698 115.280 114.554 0.047 0.000 2.674 123 T HA -0.246 4.104 4.350 -0.000 0.000 0.265 123 T C 1.701 176.444 174.700 0.071 0.000 1.039 123 T CA 1.716 63.834 62.100 0.030 0.000 1.150 123 T CB -0.604 68.260 68.868 -0.006 0.000 0.864 123 T HN 0.320 nan 8.240 nan 0.000 0.427 124 F N 2.483 122.396 119.950 -0.061 0.000 2.087 124 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 124 F C 2.468 178.303 175.800 0.059 0.000 1.100 124 F CA 1.369 59.360 58.000 -0.016 0.000 1.226 124 F CB -0.691 38.284 39.000 -0.041 0.000 0.983 124 F HN 0.153 nan 8.300 nan 0.000 0.479 125 A N -0.147 122.751 122.820 0.129 0.000 1.933 125 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 125 A C 2.137 179.687 177.584 -0.056 0.000 1.175 125 A CA 1.810 53.851 52.037 0.008 0.000 0.628 125 A CB -0.863 18.218 19.000 0.135 0.000 0.814 125 A HN 0.651 nan 8.150 nan 0.000 0.444 126 Q N -0.431 119.360 119.800 -0.014 0.000 2.119 126 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 126 Q C 2.297 178.260 176.000 -0.061 0.000 0.972 126 Q CA 1.615 57.403 55.803 -0.025 0.000 0.847 126 Q CB -0.117 28.617 28.738 -0.007 0.000 0.903 126 Q HN 0.647 nan 8.270 nan 0.000 0.433 127 S N 0.339 115.984 115.700 -0.093 0.000 2.436 127 S HA -0.015 4.455 4.470 -0.000 0.000 0.228 127 S C 1.841 176.348 174.600 -0.154 0.000 1.014 127 S CA 0.506 58.643 58.200 -0.105 0.000 0.950 127 S CB 0.099 63.243 63.200 -0.093 0.000 0.784 127 S HN 0.269 nan 8.310 nan 0.000 0.504 128 I N 1.680 122.095 120.570 -0.258 0.000 2.286 128 I HA -0.052 4.118 4.170 -0.000 0.000 0.245 128 I C 2.098 178.135 176.117 -0.133 0.000 1.104 128 I CA 1.024 62.179 61.300 -0.243 0.000 1.397 128 I CB -1.164 36.609 38.000 -0.379 0.000 1.072 128 I HN 0.264 nan 8.210 nan 0.000 0.417 129 I N 0.744 121.251 120.570 -0.104 0.000 2.151 129 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 129 I C 2.653 178.742 176.117 -0.047 0.000 1.080 129 I CA 1.358 62.624 61.300 -0.057 0.000 1.339 129 I CB -0.352 37.626 38.000 -0.036 0.000 1.039 129 I HN 0.134 nan 8.210 nan 0.000 0.409 130 S N 0.179 115.849 115.700 -0.050 0.000 2.383 130 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 130 S C 2.069 176.647 174.600 -0.036 0.000 1.030 130 S CA 1.996 60.174 58.200 -0.037 0.000 1.002 130 S CB -0.509 62.669 63.200 -0.036 0.000 0.829 130 S HN 0.659 nan 8.310 nan 0.000 0.467 131 T N 0.149 114.674 114.554 -0.047 0.000 2.881 131 T HA 0.028 4.378 4.350 -0.000 0.000 0.270 131 T C 1.392 176.074 174.700 -0.031 0.000 1.068 131 T CA 0.757 62.834 62.100 -0.039 0.000 1.131 131 T CB -0.185 68.653 68.868 -0.050 0.000 0.871 131 T HN 0.169 nan 8.240 nan 0.000 0.479 132 L N 0.276 121.479 121.223 -0.032 0.000 2.408 132 L HA 0.394 4.734 4.340 -0.000 0.000 0.215 132 L C 1.035 177.894 176.870 -0.017 0.000 1.081 132 L CA 0.663 55.489 54.840 -0.023 0.000 0.840 132 L CB -1.354 40.691 42.059 -0.024 0.000 1.002 132 L HN 0.434 nan 8.230 nan 0.000 0.468 133 T N 0.000 114.543 114.554 -0.018 0.000 3.816 133 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 133 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 133 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 133 T HN 0.000 nan 8.240 nan 0.000 0.658