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_C 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 0.000 174.596 174.600 -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 -0.005 0.000 0.593 7 T N 2.442 116.992 114.554 -0.006 0.000 2.653 7 T HA -0.264 4.086 4.350 0.000 0.000 0.267 7 T C 1.560 176.257 174.700 -0.005 0.000 1.037 7 T CA 1.938 64.034 62.100 -0.007 0.000 1.159 7 T CB -0.260 68.605 68.868 -0.006 0.000 0.859 7 T HN 0.580 nan 8.240 nan 0.000 0.449 8 K N 0.091 120.489 120.400 -0.003 0.000 2.137 8 K HA 0.107 4.427 4.320 0.000 0.000 0.202 8 K C 2.596 179.195 176.600 -0.002 0.000 1.052 8 K CA 0.380 56.666 56.287 -0.001 0.000 0.961 8 K CB 0.028 32.528 32.500 0.000 0.000 0.741 8 K HN 0.001 nan 8.250 nan 0.000 0.452 9 K N 0.508 120.906 120.400 -0.005 0.000 2.025 9 K HA -0.072 4.248 4.320 0.000 0.000 0.207 9 K C 1.947 178.542 176.600 -0.008 0.000 1.049 9 K CA 1.650 57.932 56.287 -0.008 0.000 0.933 9 K CB -0.224 32.270 32.500 -0.011 0.000 0.714 9 K HN 0.107 nan 8.250 nan 0.000 0.438 10 T N 1.178 115.728 114.554 -0.006 0.000 2.737 10 T HA -0.151 4.199 4.350 0.000 0.000 0.265 10 T C 1.867 176.565 174.700 -0.003 0.000 1.038 10 T CA 1.319 63.416 62.100 -0.005 0.000 1.144 10 T CB -0.088 68.776 68.868 -0.007 0.000 0.866 10 T HN 0.366 nan 8.240 nan 0.000 0.434 11 Q N 0.076 119.874 119.800 -0.004 0.000 2.172 11 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 11 Q C 2.091 178.099 176.000 0.014 0.000 0.964 11 Q CA 0.832 56.635 55.803 -0.002 0.000 0.855 11 Q CB -0.136 28.599 28.738 -0.005 0.000 0.918 11 Q HN 0.306 nan 8.270 nan 0.000 0.444 12 L N 0.901 122.133 121.223 0.015 0.000 2.083 12 L HA -0.174 4.166 4.340 0.000 0.000 0.209 12 L C 2.249 179.147 176.870 0.046 0.000 1.083 12 L CA 1.764 56.623 54.840 0.031 0.000 0.752 12 L CB -0.519 41.552 42.059 0.019 0.000 0.899 12 L HN 0.253 nan 8.230 nan 0.000 0.433 13 Q N -1.922 117.890 119.800 0.020 0.000 2.187 13 Q HA -0.099 4.241 4.340 0.000 0.000 0.199 13 Q C 2.013 178.048 176.000 0.058 0.000 0.957 13 Q CA 0.534 56.347 55.803 0.016 0.000 0.857 13 Q CB 0.015 28.743 28.738 -0.017 0.000 0.929 13 Q HN 0.256 nan 8.270 nan 0.000 0.453 14 L N 1.130 122.377 121.223 0.041 0.000 2.056 14 L HA -0.140 4.200 4.340 0.000 0.000 0.207 14 L C 1.769 178.674 176.870 0.058 0.000 1.078 14 L CA 1.827 56.691 54.840 0.041 0.000 0.749 14 L CB -0.623 41.435 42.059 -0.002 0.000 0.901 14 L HN 0.226 nan 8.230 nan 0.000 0.433 15 E N -1.929 118.304 120.200 0.055 0.000 2.204 15 E HA -0.227 4.123 4.350 0.000 0.000 0.194 15 E C 1.950 178.600 176.600 0.084 0.000 0.989 15 E CA 0.679 57.110 56.400 0.051 0.000 0.824 15 E CB -0.124 29.599 29.700 0.038 0.000 0.756 15 E HN 0.495 nan 8.360 nan 0.000 0.477 16 H N 1.019 120.097 119.070 0.013 0.000 2.384 16 H HA -0.013 4.543 4.556 0.000 0.000 0.300 16 H C 2.176 177.518 175.328 0.022 0.000 1.057 16 H CA 0.819 56.878 56.048 0.018 0.000 1.370 16 H CB 0.036 29.806 29.762 0.014 0.000 1.417 16 H HN 0.167 nan 8.280 nan 0.000 0.527 17 L N 0.960 122.299 121.223 0.192 0.000 1.990 17 L HA -0.176 4.164 4.340 0.000 0.000 0.213 17 L C 2.578 179.503 176.870 0.093 0.000 1.072 17 L CA 1.623 56.541 54.840 0.130 0.000 0.755 17 L CB -1.191 40.928 42.059 0.099 0.000 0.889 17 L HN 0.279 nan 8.230 nan 0.000 0.432 18 L N -0.751 120.520 121.223 0.081 0.000 1.997 18 L HA -0.273 4.068 4.340 0.000 0.000 0.216 18 L C 2.322 179.215 176.870 0.038 0.000 1.074 18 L CA 2.139 57.016 54.840 0.061 0.000 0.763 18 L CB -0.827 41.259 42.059 0.045 0.000 0.890 18 L HN 0.329 nan 8.230 nan 0.000 0.434 19 L N -0.610 120.620 121.223 0.012 0.000 2.201 19 L HA -0.159 4.182 4.340 0.000 0.000 0.212 19 L C 2.187 179.056 176.870 -0.002 0.000 1.105 19 L CA 1.382 56.214 54.840 -0.014 0.000 0.775 19 L CB -0.832 41.190 42.059 -0.060 0.000 0.913 19 L HN 0.355 nan 8.230 nan 0.000 0.440 20 D N -0.627 119.780 120.400 0.012 0.000 2.123 20 D HA -0.130 4.510 4.640 0.000 0.000 0.200 20 D C 2.327 178.662 176.300 0.059 0.000 0.976 20 D CA 1.099 55.121 54.000 0.037 0.000 0.831 20 D CB 0.076 40.914 40.800 0.064 0.000 0.974 20 D HN 0.286 nan 8.370 nan 0.000 0.469 21 L N 0.793 122.051 121.223 0.058 0.000 2.017 21 L HA -0.205 4.135 4.340 0.000 0.000 0.208 21 L C 2.612 179.521 176.870 0.064 0.000 1.073 21 L CA 1.201 56.079 54.840 0.063 0.000 0.745 21 L CB -0.318 41.779 42.059 0.063 0.000 0.894 21 L HN -0.028 nan 8.230 nan 0.000 0.432 22 Q N -0.841 118.988 119.800 0.048 0.000 2.124 22 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 22 Q C 2.244 178.270 176.000 0.043 0.000 0.977 22 Q CA 1.395 57.218 55.803 0.034 0.000 0.850 22 Q CB -0.113 28.634 28.738 0.014 0.000 0.901 22 Q HN 0.527 nan 8.270 nan 0.000 0.429 23 M N -0.231 119.406 119.600 0.062 0.000 2.319 23 M HA -0.094 4.386 4.480 0.000 0.000 0.265 23 M C 1.848 178.255 176.300 0.178 0.000 1.068 23 M CA 1.085 56.449 55.300 0.105 0.000 1.118 23 M CB 0.070 32.752 32.600 0.135 0.000 1.395 23 M HN 0.245 nan 8.290 nan 0.000 0.435 24 I N -0.439 120.237 120.570 0.176 0.000 2.333 24 I HA -0.247 3.923 4.170 0.000 0.000 0.246 24 I C 2.245 178.470 176.117 0.179 0.000 1.106 24 I CA 0.627 62.087 61.300 0.267 0.000 1.411 24 I CB -0.151 37.954 38.000 0.175 0.000 1.082 24 I HN 0.228 nan 8.210 nan 0.000 0.420 25 L N 1.062 122.340 121.223 0.090 0.000 2.056 25 L HA -0.185 4.155 4.340 0.000 0.000 0.207 25 L C 1.994 178.853 176.870 -0.019 0.000 1.078 25 L CA 1.944 56.805 54.840 0.035 0.000 0.749 25 L CB -0.808 41.269 42.059 0.030 0.000 0.901 25 L HN 0.152 nan 8.230 nan 0.000 0.433 26 N N -0.645 118.041 118.700 -0.022 0.000 2.289 26 N HA -0.114 4.626 4.740 0.000 0.000 0.184 26 N C 1.742 177.152 175.510 -0.165 0.000 1.016 26 N CA 1.158 54.169 53.050 -0.066 0.000 0.872 26 N CB -0.295 38.168 38.487 -0.039 0.000 0.973 26 N HN 0.485 nan 8.380 nan 0.000 0.433 27 G N 0.357 108.997 108.800 -0.267 0.000 2.394 27 G HA2 -0.120 3.840 3.960 0.000 0.000 0.215 27 G HA3 -0.120 3.840 3.960 0.000 0.000 0.215 27 G C 1.463 175.885 174.900 -0.797 0.000 1.165 27 G CA 1.001 45.592 45.100 -0.847 0.000 0.784 27 G HN 0.447 nan 8.290 nan 0.000 0.535 28 I N -1.352 118.987 120.570 -0.385 0.000 2.400 28 I HA 0.220 4.390 4.170 0.000 0.000 0.248 28 I C 1.102 177.130 176.117 -0.149 0.000 1.109 28 I CA 0.388 61.574 61.300 -0.189 0.000 1.425 28 I CB -0.434 37.557 38.000 -0.015 0.000 1.094 28 I HN -0.176 nan 8.210 nan 0.000 0.425 29 N N 2.920 121.542 118.700 -0.130 0.000 2.991 29 N HA 0.037 4.777 4.740 0.000 0.000 0.324 29 N C -0.953 174.464 175.510 -0.156 0.000 1.208 29 N CA 0.165 53.142 53.050 -0.122 0.000 1.190 29 N CB -1.118 37.317 38.487 -0.086 0.000 1.443 29 N HN 0.833 nan 8.380 nan 0.000 0.542 30 N N -2.510 116.080 118.700 -0.182 0.000 2.961 30 N HA 0.107 4.848 4.740 0.000 0.000 0.245 30 N C -0.363 175.035 175.510 -0.187 0.000 1.404 30 N CA -0.770 52.172 53.050 -0.181 0.000 0.880 30 N CB 0.318 38.747 38.487 -0.097 0.000 1.461 30 N HN -0.178 nan 8.380 nan 0.000 0.510 31 Y N -0.484 119.799 120.300 -0.027 0.000 2.574 31 Y HA 0.124 4.675 4.550 0.000 0.000 0.294 31 Y C 1.807 177.696 175.900 -0.017 0.000 1.142 31 Y CA 0.680 58.769 58.100 -0.018 0.000 1.314 31 Y CB 0.155 38.608 38.460 -0.012 0.000 0.991 31 Y HN 0.557 nan 8.280 nan 0.000 0.555 32 K N 0.653 121.108 120.400 0.091 0.000 2.458 32 K HA -0.022 4.298 4.320 0.000 0.000 0.194 32 K C -0.026 176.580 176.600 0.010 0.000 1.024 32 K CA 0.031 56.347 56.287 0.049 0.000 1.108 32 K CB -0.106 32.410 32.500 0.027 0.000 0.846 32 K HN 0.077 nan 8.250 nan 0.000 0.518 33 N N 1.411 120.103 118.700 -0.013 0.000 2.707 33 N HA 0.114 4.854 4.740 0.000 0.000 0.235 33 N C -2.076 173.433 175.510 -0.002 0.000 1.028 33 N CA -2.165 50.867 53.050 -0.029 0.000 0.906 33 N CB 1.415 39.853 38.487 -0.082 0.000 1.131 33 N HN -0.048 nan 8.380 nan 0.000 0.509 34 P HA 0.031 nan 4.420 nan 0.000 0.242 34 P C -0.146 177.174 177.300 0.032 0.000 1.197 34 P CA 0.673 63.793 63.100 0.033 0.000 0.765 34 P CB 0.398 32.121 31.700 0.038 0.000 0.936 35 K N -0.861 119.560 120.400 0.035 0.000 2.455 35 K HA 0.167 4.487 4.320 0.000 0.000 0.206 35 K C 1.363 177.993 176.600 0.051 0.000 1.027 35 K CA -0.275 56.042 56.287 0.050 0.000 1.113 35 K CB -0.228 32.313 32.500 0.068 0.000 0.850 35 K HN -0.094 nan 8.250 nan 0.000 0.503 36 L N 1.368 122.604 121.223 0.021 0.000 1.997 36 L HA -0.283 4.057 4.340 0.000 0.000 0.216 36 L C 1.893 178.782 176.870 0.031 0.000 1.074 36 L CA 2.380 57.227 54.840 0.011 0.000 0.763 36 L CB -0.931 41.100 42.059 -0.046 0.000 0.890 36 L HN 0.425 nan 8.230 nan 0.000 0.434 37 T N -2.011 112.554 114.554 0.019 0.000 2.737 37 T HA -0.249 4.102 4.350 0.000 0.000 0.269 37 T C 1.912 176.628 174.700 0.027 0.000 1.040 37 T CA 1.657 63.767 62.100 0.017 0.000 1.142 37 T CB -0.651 68.223 68.868 0.010 0.000 0.861 37 T HN 0.458 nan 8.240 nan 0.000 0.456 38 R N 0.817 121.348 120.500 0.051 0.000 2.093 38 R HA 0.233 4.574 4.340 0.000 0.000 0.224 38 R C 2.662 179.056 176.300 0.156 0.000 1.101 38 R CA 1.089 57.224 56.100 0.058 0.000 0.979 38 R CB -0.544 29.815 30.300 0.097 0.000 0.877 38 R HN 0.417 nan 8.270 nan 0.000 0.441 39 M N 0.615 120.358 119.600 0.238 0.000 2.202 39 M HA -0.144 4.336 4.480 0.000 0.000 0.262 39 M C 1.784 178.285 176.300 0.335 0.000 1.063 39 M CA 1.174 56.694 55.300 0.365 0.000 1.097 39 M CB -0.235 32.487 32.600 0.204 0.000 1.382 39 M HN 0.027 nan 8.290 nan 0.000 0.413 40 L N 0.275 121.597 121.223 0.166 0.000 2.456 40 L HA -0.089 4.251 4.340 0.000 0.000 0.224 40 L C 2.466 179.373 176.870 0.062 0.000 1.148 40 L CA 1.692 56.598 54.840 0.109 0.000 0.825 40 L CB -0.976 41.115 42.059 0.053 0.000 0.937 40 L HN 0.420 nan 8.230 nan 0.000 0.450 41 T N -5.029 109.504 114.554 -0.035 0.000 3.086 41 T HA 0.113 4.463 4.350 0.000 0.000 0.250 41 T C 0.552 175.033 174.700 -0.365 0.000 1.074 41 T CA -0.390 61.588 62.100 -0.205 0.000 0.988 41 T CB -0.436 68.249 68.868 -0.306 0.000 0.988 41 T HN -0.111 nan 8.240 nan 0.000 0.530 42 F N 2.825 122.749 119.950 -0.042 0.000 2.418 42 F HA 0.432 4.959 4.527 0.000 0.000 0.341 42 F C 0.904 176.551 175.800 -0.254 0.000 1.120 42 F CA -0.941 56.962 58.000 -0.161 0.000 1.232 42 F CB 0.883 39.801 39.000 -0.137 0.000 1.175 42 F HN -0.153 nan 8.300 nan 0.000 0.569 43 K N 3.771 124.013 120.400 -0.264 0.000 2.211 43 K HA 0.407 4.727 4.320 0.000 0.000 0.275 43 K C -1.295 174.862 176.600 -0.738 0.000 1.024 43 K CA -0.319 55.756 56.287 -0.353 0.000 0.887 43 K CB 1.088 33.393 32.500 -0.325 0.000 1.084 43 K HN 0.354 nan 8.250 nan 0.000 0.463 44 F N 1.551 121.342 119.950 -0.266 0.000 2.495 44 F HA 0.298 4.825 4.527 0.000 0.000 0.327 44 F C -0.123 175.557 175.800 -0.200 0.000 1.103 44 F CA -0.893 56.868 58.000 -0.398 0.000 0.949 44 F CB 1.093 39.801 39.000 -0.485 0.000 1.142 44 F HN 0.336 nan 8.300 nan 0.000 0.457 45 Y N 3.279 123.569 120.300 -0.017 0.000 2.301 45 Y HA 0.496 5.046 4.550 0.000 0.000 0.325 45 Y C 0.290 176.275 175.900 0.141 0.000 1.203 45 Y CA -1.145 56.898 58.100 -0.095 0.000 1.255 45 Y CB 0.762 38.887 38.460 -0.557 0.000 1.232 45 Y HN 0.256 nan 8.280 nan 0.000 0.501 46 M N 4.924 124.721 119.600 0.329 0.000 2.508 46 M HA 0.389 4.869 4.480 0.000 0.000 0.327 46 M C -2.741 173.733 176.300 0.291 0.000 1.160 46 M CA -1.988 53.493 55.300 0.302 0.000 0.980 46 M CB 2.028 34.733 32.600 0.174 0.000 1.693 46 M HN 0.323 nan 8.290 nan 0.000 0.452 47 P HA 0.241 nan 4.420 nan 0.000 0.284 47 P C -0.048 177.228 177.300 -0.039 0.000 1.253 47 P CA -0.270 62.891 63.100 0.101 0.000 0.800 47 P CB 1.619 33.318 31.700 -0.002 0.000 0.961 48 K N 2.066 122.445 120.400 -0.035 0.000 1.973 48 K HA -0.038 4.283 4.320 0.000 0.000 0.210 48 K C 0.675 177.199 176.600 -0.128 0.000 1.045 48 K CA 1.344 57.596 56.287 -0.059 0.000 0.937 48 K CB 0.078 32.545 32.500 -0.054 0.000 0.721 48 K HN 0.426 nan 8.250 nan 0.000 0.438 49 K N -0.856 119.417 120.400 -0.212 0.000 2.267 49 K HA 0.451 4.771 4.320 0.000 0.000 0.246 49 K C -1.340 174.968 176.600 -0.486 0.000 0.954 49 K CA -0.470 55.643 56.287 -0.290 0.000 0.824 49 K CB 2.131 34.449 32.500 -0.304 0.000 1.167 49 K HN 0.135 nan 8.250 nan 0.000 0.431 50 A N 1.279 123.883 122.820 -0.360 0.000 3.399 50 A HA 0.169 4.490 4.320 0.000 0.000 0.262 50 A C 0.181 177.878 177.584 0.187 0.000 1.145 50 A CA -0.571 51.299 52.037 -0.278 0.000 0.916 50 A CB -0.257 18.413 19.000 -0.549 0.000 1.360 50 A HN 0.724 nan 8.150 nan 0.000 0.628 51 T N -2.849 111.938 114.554 0.390 0.000 3.001 51 T HA 0.364 4.714 4.350 0.000 0.000 0.251 51 T C 0.413 175.403 174.700 0.482 0.000 1.040 51 T CA 0.496 62.860 62.100 0.440 0.000 0.985 51 T CB 0.275 69.294 68.868 0.251 0.000 1.011 51 T HN 0.512 nan 8.240 nan 0.000 0.509 52 E N -0.204 120.356 120.200 0.599 0.000 2.433 52 E HA 0.581 4.931 4.350 0.000 0.000 0.273 52 E C 0.220 177.063 176.600 0.404 0.000 0.950 52 E CA -0.775 55.797 56.400 0.287 0.000 0.796 52 E CB 1.814 31.504 29.700 -0.018 0.000 1.330 52 E HN -0.089 nan 8.360 nan 0.000 0.455 53 L N 1.191 122.574 121.223 0.267 0.000 2.201 53 L HA -0.114 4.226 4.340 0.000 0.000 0.212 53 L C 2.349 179.297 176.870 0.130 0.000 1.105 53 L CA 1.162 56.176 54.840 0.290 0.000 0.775 53 L CB -0.394 41.751 42.059 0.145 0.000 0.913 53 L HN 0.560 nan 8.230 nan 0.000 0.440 54 K N 0.197 120.586 120.400 -0.019 0.000 2.147 54 K HA -0.224 4.096 4.320 0.000 0.000 0.205 54 K C 1.574 178.126 176.600 -0.079 0.000 1.049 54 K CA 1.655 57.885 56.287 -0.096 0.000 0.936 54 K CB -0.366 32.019 32.500 -0.192 0.000 0.722 54 K HN 0.422 nan 8.250 nan 0.000 0.446 55 H N 0.403 119.520 119.070 0.077 0.000 2.561 55 H HA 0.036 4.592 4.556 0.000 0.000 0.278 55 H C 1.588 176.901 175.328 -0.024 0.000 1.014 55 H CA 0.445 56.515 56.048 0.037 0.000 1.211 55 H CB 0.032 29.812 29.762 0.030 0.000 1.365 55 H HN 0.137 nan 8.280 nan 0.000 0.594 56 L N 0.600 121.827 121.223 0.008 0.000 2.456 56 L HA -0.168 4.172 4.340 0.000 0.000 0.224 56 L C 2.500 179.281 176.870 -0.148 0.000 1.148 56 L CA 0.562 55.297 54.840 -0.175 0.000 0.825 56 L CB -0.183 41.844 42.059 -0.053 0.000 0.937 56 L HN 0.447 nan 8.230 nan 0.000 0.450 57 Q N -0.371 119.411 119.800 -0.029 0.000 2.124 57 Q HA -0.227 4.114 4.340 0.000 0.000 0.202 57 Q C 2.345 178.365 176.000 0.034 0.000 0.977 57 Q CA 1.758 57.560 55.803 -0.002 0.000 0.850 57 Q CB -0.120 28.630 28.738 0.019 0.000 0.901 57 Q HN 0.604 nan 8.270 nan 0.000 0.429 58 c N 0.109 118.761 118.600 0.088 0.000 2.419 58 c HA -0.128 4.443 4.570 0.000 0.000 0.281 58 c C 2.582 176.829 174.090 0.261 0.000 1.336 58 c CA 0.375 56.873 56.329 0.283 0.000 1.770 58 c CB -1.047 41.712 42.510 0.414 0.000 1.929 58 c HN 0.476 nan 8.230 nan 0.000 0.509 59 L N 1.302 122.371 121.223 -0.257 0.000 2.168 59 L HA 0.080 4.421 4.340 0.000 0.000 0.203 59 L C 2.444 179.233 176.870 -0.135 0.000 1.078 59 L CA 1.875 56.406 54.840 -0.515 0.000 0.780 59 L CB -1.084 40.212 42.059 -1.272 0.000 0.939 59 L HN 0.340 nan 8.230 nan 0.000 0.451 60 E N -0.142 119.989 120.200 -0.116 0.000 2.097 60 E HA -0.288 4.062 4.350 0.000 0.000 0.196 60 E C 1.899 178.532 176.600 0.054 0.000 1.000 60 E CA 1.834 58.217 56.400 -0.028 0.000 0.804 60 E CB -0.122 29.562 29.700 -0.027 0.000 0.740 60 E HN 0.643 nan 8.360 nan 0.000 0.454 61 E N -0.290 119.982 120.200 0.120 0.000 2.204 61 E HA -0.162 4.188 4.350 0.000 0.000 0.195 61 E C 1.544 178.255 176.600 0.185 0.000 0.990 61 E CA 0.767 57.275 56.400 0.180 0.000 0.821 61 E CB 0.104 29.988 29.700 0.306 0.000 0.750 61 E HN 0.286 nan 8.360 nan 0.000 0.477 62 E N 0.061 120.391 120.200 0.217 0.000 2.474 62 E HA -0.016 4.334 4.350 0.000 0.000 0.195 62 E C 1.586 178.278 176.600 0.153 0.000 1.039 62 E CA -0.037 56.480 56.400 0.195 0.000 0.881 62 E CB 0.356 30.252 29.700 0.328 0.000 0.970 62 E HN 0.144 nan 8.360 nan 0.000 0.486 63 L N 1.234 122.530 121.223 0.121 0.000 2.131 63 L HA -0.119 4.222 4.340 0.000 0.000 0.210 63 L C 2.174 179.071 176.870 0.045 0.000 1.092 63 L CA 1.547 56.434 54.840 0.079 0.000 0.759 63 L CB -0.479 41.604 42.059 0.039 0.000 0.903 63 L HN -0.016 nan 8.230 nan 0.000 0.435 64 K N -0.608 119.810 120.400 0.029 0.000 2.211 64 K HA -0.004 4.317 4.320 0.000 0.000 0.201 64 K C -0.420 176.168 176.600 -0.021 0.000 1.052 64 K CA 0.385 56.672 56.287 -0.000 0.000 0.973 64 K CB -0.702 31.795 32.500 -0.005 0.000 0.766 64 K HN 0.183 nan 8.250 nan 0.000 0.466 65 P HA -0.179 nan 4.420 nan 0.000 0.215 65 P C 1.602 178.933 177.300 0.052 0.000 1.157 65 P CA 1.032 64.080 63.100 -0.087 0.000 0.874 65 P CB 0.035 31.613 31.700 -0.204 0.000 0.790 66 L N -0.362 120.956 121.223 0.159 0.000 2.046 66 L HA -0.204 4.137 4.340 0.000 0.000 0.208 66 L C 2.447 179.335 176.870 0.031 0.000 1.077 66 L CA 1.783 56.695 54.840 0.120 0.000 0.747 66 L CB -0.528 41.563 42.059 0.053 0.000 0.896 66 L HN 0.036 nan 8.230 nan 0.000 0.432 67 E N -0.387 119.812 120.200 -0.002 0.000 2.072 67 E HA -0.237 4.113 4.350 0.000 0.000 0.191 67 E C 1.886 178.447 176.600 -0.065 0.000 0.985 67 E CA 0.890 57.267 56.400 -0.037 0.000 0.801 67 E CB 0.120 29.798 29.700 -0.036 0.000 0.750 67 E HN 0.447 nan 8.360 nan 0.000 0.452 68 E N 0.375 120.524 120.200 -0.085 0.000 2.058 68 E HA -0.154 4.196 4.350 0.000 0.000 0.194 68 E C 2.284 178.765 176.600 -0.198 0.000 0.997 68 E CA 1.175 57.494 56.400 -0.134 0.000 0.801 68 E CB -0.254 29.349 29.700 -0.161 0.000 0.746 68 E HN 0.193 nan 8.360 nan 0.000 0.450 69 V N 1.532 121.296 119.914 -0.249 0.000 2.358 69 V HA -0.203 3.917 4.120 0.000 0.000 0.246 69 V C 2.549 178.567 176.094 -0.125 0.000 1.047 69 V CA 1.119 63.215 62.300 -0.341 0.000 1.035 69 V CB -0.523 31.141 31.823 -0.264 0.000 0.658 69 V HN 0.223 nan 8.190 nan 0.000 0.452 70 L N 0.610 121.805 121.223 -0.046 0.000 2.447 70 L HA -0.159 4.182 4.340 0.000 0.000 0.225 70 L C 2.238 179.101 176.870 -0.011 0.000 1.148 70 L CA 0.972 55.816 54.840 0.006 0.000 0.808 70 L CB -0.667 41.371 42.059 -0.035 0.000 0.928 70 L HN 0.476 nan 8.230 nan 0.000 0.448 71 N N -0.258 118.412 118.700 -0.051 0.000 2.459 71 N HA -0.099 4.641 4.740 0.000 0.000 0.181 71 N C 1.620 177.128 175.510 -0.003 0.000 1.046 71 N CA 0.768 53.796 53.050 -0.037 0.000 0.904 71 N CB 0.222 38.675 38.487 -0.056 0.000 0.964 71 N HN 0.282 nan 8.380 nan 0.000 0.444 72 L N 0.916 122.139 121.223 -0.000 0.000 2.240 72 L HA 0.136 4.476 4.340 0.000 0.000 0.211 72 L C 1.158 178.074 176.870 0.077 0.000 1.106 72 L CA 0.352 55.213 54.840 0.036 0.000 0.793 72 L CB -1.419 40.667 42.059 0.045 0.000 0.927 72 L HN -0.080 nan 8.230 nan 0.000 0.446 73 A N -0.055 122.839 122.820 0.124 0.000 2.407 73 A HA 0.262 4.582 4.320 0.000 0.000 0.248 73 A C 0.192 177.917 177.584 0.234 0.000 1.082 73 A CA -0.316 51.846 52.037 0.210 0.000 0.785 73 A CB 0.108 19.371 19.000 0.438 0.000 1.020 73 A HN 0.211 nan 8.150 nan 0.000 0.489 74 Q N 1.497 121.418 119.800 0.202 0.000 2.296 74 Q HA 0.243 4.583 4.340 0.000 0.000 0.263 74 Q C 1.275 177.456 176.000 0.303 0.000 1.026 74 Q CA 0.614 56.519 55.803 0.171 0.000 0.912 74 Q CB 0.770 29.562 28.738 0.090 0.000 1.198 74 Q HN 0.793 nan 8.270 nan 0.000 0.407 75 S N 3.379 119.216 115.700 0.228 0.000 2.380 75 S HA -0.326 4.145 4.470 0.000 0.000 0.229 75 S C 1.422 176.202 174.600 0.301 0.000 1.043 75 S CA 2.005 60.341 58.200 0.226 0.000 1.038 75 S CB -0.178 63.065 63.200 0.072 0.000 0.872 75 S HN 0.761 nan 8.310 nan 0.000 0.456 76 K N 2.381 122.888 120.400 0.178 0.000 2.160 76 K HA -0.118 4.202 4.320 0.000 0.000 0.206 76 K C 1.064 177.732 176.600 0.114 0.000 1.047 76 K CA 1.677 58.039 56.287 0.124 0.000 0.930 76 K CB -0.550 31.994 32.500 0.073 0.000 0.720 76 K HN 0.405 nan 8.250 nan 0.000 0.450 77 N N 0.399 119.134 118.700 0.059 0.000 2.383 77 N HA 0.032 4.772 4.740 0.000 0.000 0.192 77 N C -0.598 174.866 175.510 -0.077 0.000 1.141 77 N CA 0.234 53.255 53.050 -0.048 0.000 0.851 77 N CB 0.022 38.414 38.487 -0.158 0.000 0.976 77 N HN 0.103 nan 8.380 nan 0.000 0.465 78 F N 0.063 120.037 119.950 0.040 0.000 2.399 78 F HA 0.186 4.713 4.527 0.000 0.000 0.334 78 F C 1.893 177.737 175.800 0.073 0.000 1.097 78 F CA -0.880 57.152 58.000 0.053 0.000 1.076 78 F CB 1.142 40.160 39.000 0.031 0.000 1.162 78 F HN -0.048 nan 8.300 nan 0.000 0.495 79 H N 1.094 120.277 119.070 0.189 0.000 2.462 79 H HA 0.176 4.733 4.556 0.000 0.000 0.292 79 H C -0.333 175.043 175.328 0.081 0.000 1.049 79 H CA 1.324 57.432 56.048 0.100 0.000 1.334 79 H CB 0.191 29.991 29.762 0.064 0.000 1.404 79 H HN 0.330 nan 8.280 nan 0.000 0.544 80 L N 0.442 121.681 121.223 0.025 0.000 2.354 80 L HA 0.374 4.714 4.340 0.000 0.000 0.264 80 L C -0.408 176.441 176.870 -0.036 0.000 1.008 80 L CA -0.784 54.018 54.840 -0.064 0.000 0.819 80 L CB 1.817 43.870 42.059 -0.012 0.000 1.339 80 L HN 0.004 nan 8.230 nan 0.000 0.420 81 R N 3.761 124.220 120.500 -0.069 0.000 2.538 81 R HA 0.060 4.400 4.340 0.000 0.000 0.282 81 R C -1.470 174.722 176.300 -0.181 0.000 1.009 81 R CA -0.935 55.104 56.100 -0.101 0.000 1.063 81 R CB 0.324 30.576 30.300 -0.079 0.000 0.945 81 R HN 0.448 nan 8.270 nan 0.000 0.414 82 P HA -0.252 nan 4.420 nan 0.000 0.217 82 P C 0.488 177.657 177.300 -0.218 0.000 1.148 82 P CA 1.445 64.279 63.100 -0.443 0.000 0.834 82 P CB 0.114 31.392 31.700 -0.703 0.000 0.783 83 R N 0.466 120.866 120.500 -0.166 0.000 2.091 83 R HA -0.147 4.193 4.340 0.000 0.000 0.238 83 R C 1.671 177.929 176.300 -0.069 0.000 1.136 83 R CA 1.595 57.635 56.100 -0.100 0.000 0.959 83 R CB -2.151 28.100 30.300 -0.081 0.000 0.856 83 R HN 0.244 nan 8.270 nan 0.000 0.437 84 D N 1.029 121.390 120.400 -0.065 0.000 2.097 84 D HA -0.020 4.620 4.640 0.000 0.000 0.197 84 D C 2.213 178.503 176.300 -0.017 0.000 0.984 84 D CA 0.824 54.805 54.000 -0.032 0.000 0.826 84 D CB -0.252 40.531 40.800 -0.029 0.000 0.973 84 D HN 0.097 nan 8.370 nan 0.000 0.460 85 L N 0.395 121.598 121.223 -0.034 0.000 2.079 85 L HA -0.147 4.193 4.340 0.000 0.000 0.210 85 L C 2.097 178.965 176.870 -0.004 0.000 1.081 85 L CA 0.581 55.417 54.840 -0.006 0.000 0.752 85 L CB -0.260 41.791 42.059 -0.014 0.000 0.896 85 L HN 0.125 nan 8.230 nan 0.000 0.433 86 I N -0.867 119.685 120.570 -0.030 0.000 2.439 86 I HA -0.168 4.002 4.170 0.000 0.000 0.251 86 I C 2.574 178.685 176.117 -0.010 0.000 1.139 86 I CA 1.143 62.431 61.300 -0.019 0.000 1.438 86 I CB -0.898 37.080 38.000 -0.037 0.000 1.085 86 I HN 0.168 nan 8.210 nan 0.000 0.427 87 S N 1.517 117.210 115.700 -0.011 0.000 2.368 87 S HA -0.123 4.347 4.470 0.000 0.000 0.224 87 S C 1.692 176.295 174.600 0.006 0.000 1.029 87 S CA 1.154 59.350 58.200 -0.006 0.000 0.988 87 S CB -0.282 62.913 63.200 -0.009 0.000 0.838 87 S HN 0.458 nan 8.310 nan 0.000 0.462 88 N N 2.080 120.796 118.700 0.027 0.000 2.018 88 N HA -0.057 4.683 4.740 0.000 0.000 0.196 88 N C 1.619 177.156 175.510 0.044 0.000 1.043 88 N CA 1.295 54.381 53.050 0.060 0.000 0.856 88 N CB -0.681 37.892 38.487 0.144 0.000 1.042 88 N HN 0.369 nan 8.380 nan 0.000 0.423 89 I N 0.561 121.156 120.570 0.041 0.000 2.361 89 I HA -0.218 3.952 4.170 0.000 0.000 0.251 89 I C 1.814 177.928 176.117 -0.006 0.000 1.133 89 I CA 0.973 62.286 61.300 0.021 0.000 1.413 89 I CB -0.323 37.683 38.000 0.011 0.000 1.073 89 I HN 0.185 nan 8.210 nan 0.000 0.424 90 N N -0.181 118.515 118.700 -0.008 0.000 2.331 90 N HA -0.106 4.634 4.740 0.000 0.000 0.180 90 N C 1.768 177.267 175.510 -0.018 0.000 1.019 90 N CA 0.621 53.661 53.050 -0.015 0.000 0.881 90 N CB 0.271 38.752 38.487 -0.012 0.000 0.972 90 N HN 0.050 nan 8.380 nan 0.000 0.435 91 V N 0.435 120.337 119.914 -0.019 0.000 2.346 91 V HA -0.103 4.018 4.120 0.000 0.000 0.244 91 V C 1.906 177.979 176.094 -0.036 0.000 1.037 91 V CA 1.157 63.440 62.300 -0.028 0.000 1.029 91 V CB -0.278 31.524 31.823 -0.035 0.000 0.663 91 V HN 0.272 nan 8.190 nan 0.000 0.454 92 I N -0.223 120.323 120.570 -0.039 0.000 2.226 92 I HA -0.201 3.969 4.170 0.000 0.000 0.245 92 I C 2.345 178.449 176.117 -0.022 0.000 1.100 92 I CA 1.242 62.518 61.300 -0.039 0.000 1.374 92 I CB -0.428 37.558 38.000 -0.023 0.000 1.057 92 I HN 0.108 nan 8.210 nan 0.000 0.413 93 V N 0.634 120.533 119.914 -0.024 0.000 2.358 93 V HA -0.244 3.876 4.120 0.000 0.000 0.246 93 V C 2.346 178.426 176.094 -0.023 0.000 1.047 93 V CA 1.606 63.888 62.300 -0.031 0.000 1.035 93 V CB -0.420 31.365 31.823 -0.063 0.000 0.658 93 V HN 0.361 nan 8.190 nan 0.000 0.452 94 L N -0.489 120.720 121.223 -0.023 0.000 2.093 94 L HA -0.154 4.186 4.340 0.000 0.000 0.208 94 L C 2.416 179.276 176.870 -0.016 0.000 1.085 94 L CA 1.548 56.377 54.840 -0.018 0.000 0.755 94 L CB -0.394 41.655 42.059 -0.017 0.000 0.904 94 L HN 0.358 nan 8.230 nan 0.000 0.435 95 E N -0.574 119.614 120.200 -0.020 0.000 2.481 95 E HA -0.041 4.309 4.350 0.000 0.000 0.195 95 E C 1.952 178.544 176.600 -0.012 0.000 1.047 95 E CA 0.309 56.697 56.400 -0.020 0.000 0.867 95 E CB 0.367 30.049 29.700 -0.030 0.000 0.858 95 E HN 0.487 nan 8.360 nan 0.000 0.513 96 L N 0.093 121.313 121.223 -0.005 0.000 2.500 96 L HA 0.126 4.467 4.340 0.000 0.000 0.219 96 L C 1.048 177.930 176.870 0.019 0.000 1.057 96 L CA -0.036 54.809 54.840 0.010 0.000 0.854 96 L CB 0.419 42.494 42.059 0.026 0.000 1.078 96 L HN -0.140 nan 8.230 nan 0.000 0.480 97 K N 1.062 121.470 120.400 0.013 0.000 2.451 97 K HA 0.334 4.655 4.320 0.000 0.000 0.280 97 K C -0.204 176.396 176.600 0.000 0.000 1.020 97 K CA 0.724 57.017 56.287 0.010 0.000 1.008 97 K CB 0.457 32.954 32.500 -0.004 0.000 0.917 97 K HN 0.154 nan 8.250 nan 0.000 0.478 106 E N 4.783 124.776 120.200 -0.344 0.000 1.941 106 E HA 0.470 4.820 4.350 0.000 0.000 0.275 106 E C -0.961 175.510 176.600 -0.215 0.000 1.113 106 E CA -0.053 56.204 56.400 -0.239 0.000 0.878 106 E CB -0.138 29.490 29.700 -0.120 0.000 1.070 106 E HN 0.509 nan 8.360 nan 0.000 0.399 107 Y N 1.602 121.882 120.300 -0.033 0.000 2.300 107 Y HA 0.476 5.026 4.550 0.000 0.000 0.328 107 Y C 0.902 176.780 175.900 -0.036 0.000 1.270 107 Y CA -1.294 56.788 58.100 -0.030 0.000 1.352 107 Y CB 0.801 39.198 38.460 -0.105 0.000 1.286 107 Y HN 0.555 nan 8.280 nan 0.000 0.536 108 A N 1.311 124.239 122.820 0.180 0.000 2.293 108 A HA 0.260 4.580 4.320 0.000 0.000 0.302 108 A C 0.830 178.462 177.584 0.080 0.000 1.119 108 A CA -0.550 51.540 52.037 0.088 0.000 0.823 108 A CB 0.230 19.272 19.000 0.070 0.000 1.097 108 A HN 0.871 nan 8.150 nan 0.000 0.491 109 D N 0.520 120.950 120.400 0.049 0.000 2.087 109 D HA -0.130 4.510 4.640 0.000 0.000 0.192 109 D C 0.566 176.899 176.300 0.055 0.000 0.993 109 D CA 1.276 55.300 54.000 0.039 0.000 0.828 109 D CB 0.008 40.823 40.800 0.026 0.000 0.968 109 D HN 0.761 nan 8.370 nan 0.000 0.448 110 E N 1.603 121.836 120.200 0.055 0.000 2.316 110 E HA 0.113 4.463 4.350 0.000 0.000 0.275 110 E C -0.172 176.482 176.600 0.091 0.000 1.029 110 E CA -0.224 56.211 56.400 0.060 0.000 0.871 110 E CB 0.818 30.545 29.700 0.044 0.000 1.022 110 E HN 0.097 nan 8.360 nan 0.000 0.418 111 T N 0.764 115.380 114.554 0.103 0.000 2.847 111 T HA 0.709 5.059 4.350 0.000 0.000 0.279 111 T C -0.012 174.756 174.700 0.112 0.000 0.984 111 T CA -0.774 61.406 62.100 0.134 0.000 0.988 111 T CB 1.665 70.600 68.868 0.112 0.000 1.040 111 T HN 0.462 nan 8.240 nan 0.000 0.528 112 A N 0.308 123.217 122.820 0.148 0.000 2.485 112 A HA 0.779 5.099 4.320 0.000 0.000 0.292 112 A C 0.278 177.989 177.584 0.211 0.000 1.147 112 A CA -0.853 51.282 52.037 0.163 0.000 0.750 112 A CB 1.377 20.493 19.000 0.193 0.000 1.331 112 A HN 0.997 nan 8.150 nan 0.000 0.419 113 T N -0.267 114.402 114.554 0.192 0.000 2.816 113 T HA 0.354 4.704 4.350 0.000 0.000 0.282 113 T C 1.574 176.416 174.700 0.237 0.000 0.993 113 T CA -0.292 61.938 62.100 0.215 0.000 0.994 113 T CB -0.060 68.884 68.868 0.127 0.000 1.025 113 T HN 0.389 nan 8.240 nan 0.000 0.529 114 I N 1.905 122.582 120.570 0.179 0.000 2.252 114 I HA -0.084 4.087 4.170 0.000 0.000 0.245 114 I C 2.488 178.630 176.117 0.042 0.000 1.102 114 I CA 1.136 62.373 61.300 -0.106 0.000 1.385 114 I CB -1.303 36.642 38.000 -0.090 0.000 1.064 114 I HN 0.406 nan 8.210 nan 0.000 0.414 115 V N 1.338 121.294 119.914 0.069 0.000 2.515 115 V HA -0.207 3.913 4.120 0.000 0.000 0.250 115 V C 2.410 178.548 176.094 0.072 0.000 1.058 115 V CA 1.652 63.986 62.300 0.058 0.000 1.064 115 V CB -0.768 31.076 31.823 0.036 0.000 0.675 115 V HN 0.422 nan 8.190 nan 0.000 0.461 116 E N -0.501 119.757 120.200 0.096 0.000 2.112 116 E HA -0.138 4.212 4.350 0.000 0.000 0.190 116 E C 1.962 178.628 176.600 0.110 0.000 0.979 116 E CA 1.163 57.613 56.400 0.082 0.000 0.814 116 E CB -0.177 29.575 29.700 0.088 0.000 0.762 116 E HN 0.654 nan 8.360 nan 0.000 0.460 117 F N 1.360 121.307 119.950 -0.005 0.000 2.113 117 F HA -0.126 4.401 4.527 0.000 0.000 0.297 117 F C 1.793 177.633 175.800 0.068 0.000 1.103 117 F CA 1.200 59.211 58.000 0.019 0.000 1.248 117 F CB -0.071 38.908 39.000 -0.036 0.000 0.999 117 F HN -0.103 nan 8.300 nan 0.000 0.475 118 L N 0.367 121.641 121.223 0.084 0.000 2.083 118 L HA -0.241 4.099 4.340 0.000 0.000 0.209 118 L C 2.024 178.889 176.870 -0.010 0.000 1.083 118 L CA 1.909 56.751 54.840 0.004 0.000 0.752 118 L CB -0.943 41.163 42.059 0.078 0.000 0.899 118 L HN 0.221 nan 8.230 nan 0.000 0.433 119 N N -0.841 117.856 118.700 -0.006 0.000 2.244 119 N HA -0.152 4.588 4.740 0.000 0.000 0.183 119 N C 2.019 177.496 175.510 -0.055 0.000 1.016 119 N CA 0.450 53.493 53.050 -0.013 0.000 0.866 119 N CB 0.035 38.518 38.487 -0.006 0.000 0.980 119 N HN 0.116 nan 8.380 nan 0.000 0.430 120 R N -0.348 120.069 120.500 -0.139 0.000 2.115 120 R HA -0.032 4.308 4.340 0.000 0.000 0.226 120 R C 1.094 177.212 176.300 -0.303 0.000 1.100 120 R CA 0.994 56.938 56.100 -0.260 0.000 0.980 120 R CB -0.222 29.847 30.300 -0.385 0.000 0.875 120 R HN 0.401 nan 8.270 nan 0.000 0.445 121 W N 0.084 121.282 121.300 -0.169 0.000 2.658 121 W HA 0.117 4.778 4.660 0.000 0.000 0.263 121 W C 1.918 178.457 176.519 0.033 0.000 1.274 121 W CA -0.083 57.209 57.345 -0.088 0.000 1.343 121 W CB -0.028 29.287 29.460 -0.241 0.000 1.106 121 W HN -0.022 nan 8.180 nan 0.000 0.615 122 I N -0.235 120.435 120.570 0.168 0.000 2.226 122 I HA -0.295 3.875 4.170 0.000 0.000 0.245 122 I C 2.264 178.444 176.117 0.105 0.000 1.100 122 I CA 1.349 62.721 61.300 0.120 0.000 1.374 122 I CB -0.738 37.300 38.000 0.062 0.000 1.057 122 I HN -0.137 nan 8.210 nan 0.000 0.413 123 T N 0.751 115.351 114.554 0.077 0.000 2.746 123 T HA -0.208 4.143 4.350 0.000 0.000 0.267 123 T C 1.630 176.390 174.700 0.101 0.000 1.039 123 T CA 1.533 63.664 62.100 0.051 0.000 1.142 123 T CB -0.330 68.541 68.868 0.005 0.000 0.866 123 T HN 0.367 nan 8.240 nan 0.000 0.444 124 F N 1.940 121.894 119.950 0.006 0.000 2.163 124 F HA 0.172 4.700 4.527 0.000 0.000 0.297 124 F C 2.359 178.218 175.800 0.098 0.000 1.094 124 F CA 0.843 58.874 58.000 0.053 0.000 1.290 124 F CB -0.566 38.499 39.000 0.109 0.000 1.017 124 F HN 0.116 nan 8.300 nan 0.000 0.483 125 A N 0.373 123.289 122.820 0.161 0.000 1.883 125 A HA -0.253 4.068 4.320 0.000 0.000 0.217 125 A C 2.151 179.691 177.584 -0.072 0.000 1.186 125 A CA 2.002 54.043 52.037 0.006 0.000 0.624 125 A CB -1.012 18.059 19.000 0.118 0.000 0.822 125 A HN 0.602 nan 8.150 nan 0.000 0.444 126 Q N -0.917 118.871 119.800 -0.021 0.000 2.167 126 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 126 Q C 2.429 178.388 176.000 -0.068 0.000 0.970 126 Q CA 1.400 57.183 55.803 -0.034 0.000 0.855 126 Q CB -0.152 28.580 28.738 -0.010 0.000 0.911 126 Q HN 0.634 nan 8.270 nan 0.000 0.438 127 S N 0.036 115.680 115.700 -0.094 0.000 2.355 127 S HA -0.101 4.369 4.470 0.000 0.000 0.222 127 S C 1.760 176.268 174.600 -0.153 0.000 1.031 127 S CA 0.838 58.975 58.200 -0.105 0.000 0.993 127 S CB -0.036 63.113 63.200 -0.086 0.000 0.859 127 S HN 0.290 nan 8.310 nan 0.000 0.453 128 I N 1.576 121.977 120.570 -0.280 0.000 2.286 128 I HA -0.123 4.047 4.170 0.000 0.000 0.248 128 I C 2.145 178.182 176.117 -0.133 0.000 1.115 128 I CA 1.072 62.230 61.300 -0.237 0.000 1.392 128 I CB -1.366 36.421 38.000 -0.356 0.000 1.065 128 I HN 0.324 nan 8.210 nan 0.000 0.418 129 I N 0.957 121.458 120.570 -0.114 0.000 2.151 129 I HA -0.307 3.863 4.170 0.000 0.000 0.243 129 I C 2.346 178.433 176.117 -0.050 0.000 1.080 129 I CA 1.458 62.719 61.300 -0.065 0.000 1.339 129 I CB -0.286 37.686 38.000 -0.047 0.000 1.039 129 I HN 0.137 nan 8.210 nan 0.000 0.409 130 S N -0.249 115.421 115.700 -0.050 0.000 2.584 130 S HA -0.114 4.356 4.470 0.000 0.000 0.240 130 S C 1.729 176.310 174.600 -0.032 0.000 0.975 130 S CA 1.281 59.460 58.200 -0.035 0.000 0.949 130 S CB -0.278 62.903 63.200 -0.033 0.000 0.761 130 S HN 0.496 nan 8.310 nan 0.000 0.536 131 T N 1.038 115.568 114.554 -0.040 0.000 3.039 131 T HA 0.230 4.580 4.350 0.000 0.000 0.250 131 T C 1.049 175.734 174.700 -0.026 0.000 1.052 131 T CA 0.131 62.212 62.100 -0.031 0.000 1.125 131 T CB -0.034 68.811 68.868 -0.039 0.000 0.908 131 T HN 0.157 nan 8.240 nan 0.000 0.473 132 L N 1.817 123.022 121.223 -0.031 0.000 2.715 132 L HA 0.356 4.696 4.340 0.000 0.000 0.238 132 L C 0.144 177.003 176.870 -0.018 0.000 1.212 132 L CA 0.558 55.384 54.840 -0.024 0.000 1.017 132 L CB -0.398 41.642 42.059 -0.031 0.000 1.269 132 L HN 0.111 nan 8.230 nan 0.000 0.452 133 T N 0.000 114.544 114.554 -0.017 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 68.859 68.868 -0.015 0.000 0.612 133 T HN 0.000 nan 8.240 nan 0.000 0.658