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 1nbp_1_A DATA FIRST_RESID 6 DATA SEQUENCE STKKTQLQLE HLLLDLQMIL NGINNCKNPK LTRMLTFKFY MPKKATELKH DATA SEQUENCE LQcLEEELKP LEEVLNLAQX XXFHLRPRDL ISNINVIVLE LKGXXXXFMc DATA SEQUENCE EYADETATIV EFLNRWITFC 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 0.000 174.600 174.600 0.001 0.000 1.055 6 S CA 0.000 58.200 58.200 0.000 0.000 1.107 6 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 7 T N 2.247 116.800 114.554 -0.001 0.000 2.904 7 T HA 0.072 4.425 4.350 0.004 0.000 0.267 7 T C 1.581 176.281 174.700 0.001 0.000 1.059 7 T CA 1.314 63.412 62.100 -0.003 0.000 1.137 7 T CB -0.165 68.699 68.868 -0.007 0.000 0.879 7 T HN 0.343 nan 8.240 nan 0.000 0.467 8 K N 0.988 121.389 120.400 0.003 0.000 2.097 8 K HA 0.003 4.325 4.320 0.004 0.000 0.205 8 K C 2.428 179.038 176.600 0.016 0.000 1.050 8 K CA 0.803 57.095 56.287 0.008 0.000 0.938 8 K CB -0.020 32.484 32.500 0.008 0.000 0.718 8 K HN 0.098 nan 8.250 nan 0.000 0.442 9 K N 0.608 121.017 120.400 0.015 0.000 2.057 9 K HA -0.121 4.201 4.320 0.004 0.000 0.207 9 K C 1.795 178.410 176.600 0.025 0.000 1.049 9 K CA 1.612 57.911 56.287 0.020 0.000 0.931 9 K CB -0.055 32.452 32.500 0.012 0.000 0.714 9 K HN 0.065 nan 8.250 nan 0.000 0.440 10 T N 1.292 115.856 114.554 0.018 0.000 2.708 10 T HA -0.179 4.174 4.350 0.004 0.000 0.266 10 T C 1.860 176.575 174.700 0.025 0.000 1.037 10 T CA 1.473 63.585 62.100 0.019 0.000 1.146 10 T CB -0.145 68.728 68.868 0.009 0.000 0.865 10 T HN 0.397 nan 8.240 nan 0.000 0.435 11 Q N 0.176 119.987 119.800 0.017 0.000 2.061 11 Q HA -0.096 4.247 4.340 0.004 0.000 0.204 11 Q C 2.335 178.357 176.000 0.036 0.000 0.984 11 Q CA 1.232 57.043 55.803 0.014 0.000 0.846 11 Q CB -0.307 28.433 28.738 0.003 0.000 0.902 11 Q HN 0.443 nan 8.270 nan 0.000 0.421 12 L N 0.355 121.612 121.223 0.057 0.000 2.046 12 L HA -0.256 4.087 4.340 0.004 0.000 0.208 12 L C 2.399 179.387 176.870 0.197 0.000 1.077 12 L CA 1.619 56.527 54.840 0.113 0.000 0.747 12 L CB -0.283 41.849 42.059 0.121 0.000 0.896 12 L HN 0.449 nan 8.230 nan 0.000 0.432 13 Q N -0.479 119.398 119.800 0.129 0.000 2.084 13 Q HA -0.230 4.113 4.340 0.004 0.000 0.202 13 Q C 2.270 178.346 176.000 0.127 0.000 0.978 13 Q CA 1.375 57.250 55.803 0.119 0.000 0.844 13 Q CB -0.103 28.670 28.738 0.060 0.000 0.898 13 Q HN 0.512 nan 8.270 nan 0.000 0.426 14 L N 0.485 121.762 121.223 0.090 0.000 2.141 14 L HA -0.192 4.150 4.340 0.004 0.000 0.209 14 L C 2.106 179.019 176.870 0.072 0.000 1.094 14 L CA 1.133 56.022 54.840 0.082 0.000 0.763 14 L CB -0.215 41.870 42.059 0.042 0.000 0.908 14 L HN 0.232 nan 8.230 nan 0.000 0.437 15 E N -1.154 119.076 120.200 0.049 0.000 2.107 15 E HA -0.183 4.170 4.350 0.004 0.000 0.191 15 E C 2.134 178.711 176.600 -0.038 0.000 0.982 15 E CA 0.693 57.086 56.400 -0.011 0.000 0.809 15 E CB -0.014 29.651 29.700 -0.057 0.000 0.756 15 E HN 0.529 nan 8.360 nan 0.000 0.459 16 H N 0.137 119.222 119.070 0.025 0.000 2.389 16 H HA -0.100 4.459 4.556 0.004 0.000 0.299 16 H C 2.282 177.629 175.328 0.032 0.000 1.081 16 H CA 0.995 57.059 56.048 0.026 0.000 1.345 16 H CB 0.027 29.802 29.762 0.021 0.000 1.393 16 H HN 0.124 nan 8.280 nan 0.000 0.520 17 L N 0.978 122.293 121.223 0.153 0.000 2.056 17 L HA -0.128 4.214 4.340 0.004 0.000 0.207 17 L C 2.419 179.344 176.870 0.090 0.000 1.078 17 L CA 1.113 56.016 54.840 0.106 0.000 0.749 17 L CB -0.842 41.279 42.059 0.103 0.000 0.901 17 L HN 0.111 nan 8.230 nan 0.000 0.433 18 L N -0.651 120.621 121.223 0.082 0.000 2.013 18 L HA -0.227 4.116 4.340 0.004 0.000 0.212 18 L C 2.304 179.204 176.870 0.050 0.000 1.073 18 L CA 2.030 56.910 54.840 0.067 0.000 0.753 18 L CB -0.734 41.350 42.059 0.043 0.000 0.890 18 L HN 0.309 nan 8.230 nan 0.000 0.432 19 L N -0.612 120.629 121.223 0.031 0.000 2.141 19 L HA -0.168 4.174 4.340 0.004 0.000 0.209 19 L C 2.200 179.101 176.870 0.053 0.000 1.094 19 L CA 1.063 55.919 54.840 0.026 0.000 0.763 19 L CB -0.711 41.341 42.059 -0.012 0.000 0.908 19 L HN 0.309 nan 8.230 nan 0.000 0.437 20 D N -0.063 120.379 120.400 0.069 0.000 2.117 20 D HA -0.159 4.483 4.640 0.004 0.000 0.197 20 D C 2.356 178.696 176.300 0.067 0.000 0.987 20 D CA 1.254 55.297 54.000 0.073 0.000 0.829 20 D CB -0.116 40.728 40.800 0.073 0.000 0.961 20 D HN 0.269 nan 8.370 nan 0.000 0.460 21 L N 0.496 121.757 121.223 0.064 0.000 2.056 21 L HA -0.160 4.182 4.340 0.004 0.000 0.207 21 L C 2.551 179.458 176.870 0.062 0.000 1.078 21 L CA 1.013 55.890 54.840 0.062 0.000 0.749 21 L CB -0.306 41.793 42.059 0.067 0.000 0.901 21 L HN -0.013 nan 8.230 nan 0.000 0.433 22 Q N -0.662 119.173 119.800 0.058 0.000 2.124 22 Q HA -0.263 4.079 4.340 0.004 0.000 0.202 22 Q C 2.235 178.274 176.000 0.066 0.000 0.977 22 Q CA 1.756 57.592 55.803 0.054 0.000 0.850 22 Q CB -0.198 28.566 28.738 0.044 0.000 0.901 22 Q HN 0.481 nan 8.270 nan 0.000 0.429 23 M N 0.490 120.135 119.600 0.075 0.000 2.108 23 M HA -0.203 4.279 4.480 0.004 0.000 0.261 23 M C 1.813 178.181 176.300 0.114 0.000 1.066 23 M CA 1.623 56.983 55.300 0.099 0.000 1.107 23 M CB 0.012 32.671 32.600 0.099 0.000 1.356 23 M HN 0.162 nan 8.290 nan 0.000 0.406 24 I N -0.159 120.465 120.570 0.089 0.000 2.202 24 I HA -0.273 3.899 4.170 0.004 0.000 0.242 24 I C 2.333 178.486 176.117 0.061 0.000 1.091 24 I CA 0.865 62.209 61.300 0.073 0.000 1.368 24 I CB -0.618 37.418 38.000 0.060 0.000 1.058 24 I HN 0.376 nan 8.210 nan 0.000 0.410 25 L N 1.373 122.631 121.223 0.058 0.000 2.012 25 L HA -0.234 4.108 4.340 0.004 0.000 0.210 25 L C 2.171 179.075 176.870 0.057 0.000 1.073 25 L CA 1.992 56.861 54.840 0.049 0.000 0.748 25 L CB -0.908 41.177 42.059 0.044 0.000 0.891 25 L HN 0.218 nan 8.230 nan 0.000 0.431 26 N N 0.088 118.832 118.700 0.073 0.000 2.166 26 N HA -0.115 4.628 4.740 0.004 0.000 0.186 26 N C 1.781 177.362 175.510 0.119 0.000 1.019 26 N CA 1.392 54.493 53.050 0.086 0.000 0.856 26 N CB -0.791 37.749 38.487 0.089 0.000 0.993 26 N HN 0.562 nan 8.380 nan 0.000 0.426 27 G N 0.939 109.831 108.800 0.152 0.000 2.408 27 G HA2 -0.135 3.828 3.960 0.004 0.000 0.217 27 G HA3 -0.135 3.828 3.960 0.004 0.000 0.217 27 G C 1.680 176.617 174.900 0.062 0.000 1.150 27 G CA 0.266 45.488 45.100 0.203 0.000 0.776 27 G HN 0.253 nan 8.290 nan 0.000 0.542 28 I N 0.887 121.472 120.570 0.025 0.000 2.286 28 I HA -0.110 4.062 4.170 0.004 0.000 0.245 28 I C 2.196 178.328 176.117 0.026 0.000 1.104 28 I CA 0.580 61.882 61.300 0.002 0.000 1.397 28 I CB -0.137 37.867 38.000 0.007 0.000 1.072 28 I HN 0.020 nan 8.210 nan 0.000 0.417 29 N N 0.974 119.699 118.700 0.042 0.000 2.430 29 N HA -0.145 4.597 4.740 0.004 0.000 0.186 29 N C 1.069 176.608 175.510 0.048 0.000 1.032 29 N CA 0.953 54.029 53.050 0.042 0.000 0.893 29 N CB -0.415 38.098 38.487 0.043 0.000 0.957 29 N HN 0.427 nan 8.380 nan 0.000 0.442 30 N N -0.317 118.422 118.700 0.065 0.000 2.280 30 N HA 0.055 4.797 4.740 0.004 0.000 0.192 30 N C -0.277 175.274 175.510 0.068 0.000 1.109 30 N CA -0.089 53.008 53.050 0.078 0.000 0.855 30 N CB 0.490 39.050 38.487 0.121 0.000 0.974 30 N HN 0.101 nan 8.380 nan 0.000 0.482 31 C N 1.975 121.300 119.300 0.042 0.000 2.689 31 C HA 0.145 4.608 4.460 0.004 0.000 0.409 31 C C 1.185 176.194 174.990 0.030 0.000 1.293 31 C CA -0.539 58.495 59.018 0.027 0.000 2.136 31 C CB 0.363 28.108 27.740 0.008 0.000 2.719 31 C HN 0.238 nan 8.230 nan 0.000 0.644 32 K N 2.389 122.806 120.400 0.028 0.000 2.355 32 K HA 0.025 4.347 4.320 0.004 0.000 0.270 32 K C 1.003 177.614 176.600 0.018 0.000 1.003 32 K CA -0.202 56.100 56.287 0.025 0.000 0.957 32 K CB 0.465 32.980 32.500 0.025 0.000 0.939 32 K HN 0.578 nan 8.250 nan 0.000 0.482 33 N N 2.366 121.075 118.700 0.015 0.000 2.104 33 N HA -0.133 4.610 4.740 0.004 0.000 0.190 33 N C -1.211 174.302 175.510 0.005 0.000 1.024 33 N CA 1.646 54.702 53.050 0.010 0.000 0.853 33 N CB -1.120 37.373 38.487 0.009 0.000 1.008 33 N HN 0.448 nan 8.380 nan 0.000 0.424 34 P HA -0.105 nan 4.420 nan 0.000 0.216 34 P C 1.484 178.784 177.300 -0.001 0.000 1.153 34 P CA 1.395 64.495 63.100 -0.001 0.000 0.848 34 P CB 0.022 31.723 31.700 0.002 0.000 0.787 35 K N -0.357 120.048 120.400 0.008 0.000 2.057 35 K HA -0.150 4.172 4.320 0.004 0.000 0.207 35 K C 1.939 178.549 176.600 0.017 0.000 1.049 35 K CA 1.145 57.441 56.287 0.015 0.000 0.931 35 K CB -1.134 31.378 32.500 0.020 0.000 0.714 35 K HN -0.105 nan 8.250 nan 0.000 0.440 36 L N 1.197 122.429 121.223 0.015 0.000 2.046 36 L HA -0.135 4.207 4.340 0.004 0.000 0.208 36 L C 1.886 178.758 176.870 0.004 0.000 1.077 36 L CA 2.141 56.992 54.840 0.018 0.000 0.747 36 L CB -1.131 40.938 42.059 0.017 0.000 0.896 36 L HN 0.316 nan 8.230 nan 0.000 0.432 37 T N -0.271 114.277 114.554 -0.010 0.000 2.699 37 T HA -0.246 4.107 4.350 0.004 0.000 0.268 37 T C 2.003 176.663 174.700 -0.067 0.000 1.036 37 T CA 1.870 63.952 62.100 -0.030 0.000 1.147 37 T CB -0.221 68.630 68.868 -0.028 0.000 0.862 37 T HN 0.376 nan 8.240 nan 0.000 0.446 38 R N 0.258 120.715 120.500 -0.072 0.000 2.092 38 R HA 0.128 4.470 4.340 0.004 0.000 0.231 38 R C 2.564 178.723 176.300 -0.236 0.000 1.119 38 R CA 1.159 57.171 56.100 -0.146 0.000 0.970 38 R CB -0.304 29.947 30.300 -0.081 0.000 0.864 38 R HN 0.404 nan 8.270 nan 0.000 0.440 39 M N 0.391 119.967 119.600 -0.040 0.000 2.296 39 M HA -0.119 4.363 4.480 0.004 0.000 0.265 39 M C 1.749 178.111 176.300 0.104 0.000 1.064 39 M CA 1.352 56.733 55.300 0.135 0.000 1.109 39 M CB 0.016 32.718 32.600 0.170 0.000 1.396 39 M HN 0.133 nan 8.290 nan 0.000 0.430 40 L N -0.421 120.799 121.223 -0.006 0.000 2.554 40 L HA -0.046 4.296 4.340 0.004 0.000 0.226 40 L C 2.458 179.299 176.870 -0.048 0.000 1.137 40 L CA 0.806 55.655 54.840 0.016 0.000 0.863 40 L CB -0.691 41.371 42.059 0.005 0.000 0.985 40 L HN 0.425 nan 8.230 nan 0.000 0.451 41 T N -2.931 111.491 114.554 -0.221 0.000 3.055 41 T HA -0.039 4.313 4.350 0.004 0.000 0.265 41 T C 0.606 175.162 174.700 -0.240 0.000 1.111 41 T CA 0.037 61.972 62.100 -0.274 0.000 1.118 41 T CB -0.466 68.172 68.868 -0.384 0.000 0.909 41 T HN -0.020 nan 8.240 nan 0.000 0.501 42 F N 2.146 122.115 119.950 0.031 0.000 2.484 42 F HA 0.375 4.905 4.527 0.005 0.000 0.360 42 F C 0.969 176.759 175.800 -0.018 0.000 1.101 42 F CA -0.973 57.017 58.000 -0.017 0.000 1.251 42 F CB 0.652 39.650 39.000 -0.004 0.000 1.132 42 F HN -0.206 nan 8.300 nan 0.000 0.570 43 K N 3.661 124.079 120.400 0.030 0.000 2.201 43 K HA 0.441 4.763 4.320 0.004 0.000 0.278 43 K C -1.220 175.185 176.600 -0.324 0.000 1.027 43 K CA -0.345 55.878 56.287 -0.106 0.000 0.909 43 K CB 0.947 33.334 32.500 -0.189 0.000 1.062 43 K HN 0.403 nan 8.250 nan 0.000 0.465 44 F N 1.720 121.548 119.950 -0.204 0.000 2.532 44 F HA 0.333 4.862 4.527 0.003 0.000 0.321 44 F C -0.397 175.281 175.800 -0.204 0.000 1.089 44 F CA -0.824 57.050 58.000 -0.211 0.000 0.926 44 F CB 1.180 39.971 39.000 -0.348 0.000 1.168 44 F HN 0.376 nan 8.300 nan 0.000 0.459 45 Y N 3.551 123.937 120.300 0.143 0.000 2.320 45 Y HA 0.484 5.036 4.550 0.003 0.000 0.334 45 Y C 0.035 176.229 175.900 0.490 0.000 1.055 45 Y CA -0.879 57.308 58.100 0.146 0.000 1.143 45 Y CB 1.089 39.369 38.460 -0.299 0.000 1.193 45 Y HN 0.230 nan 8.280 nan 0.000 0.477 46 M N 5.681 125.602 119.600 0.534 0.000 2.404 46 M HA 0.368 4.850 4.480 0.004 0.000 0.338 46 M C -2.672 173.858 176.300 0.382 0.000 1.150 46 M CA -2.658 52.893 55.300 0.418 0.000 1.016 46 M CB 1.319 34.032 32.600 0.188 0.000 1.672 46 M HN 0.335 nan 8.290 nan 0.000 0.448 47 P HA 0.152 nan 4.420 nan 0.000 0.271 47 P C 0.132 177.410 177.300 -0.037 0.000 1.216 47 P CA -0.024 63.076 63.100 -0.000 0.000 0.776 47 P CB 1.250 32.875 31.700 -0.125 0.000 0.881 48 K N 1.759 122.137 120.400 -0.036 0.000 2.057 48 K HA -0.085 4.238 4.320 0.004 0.000 0.207 48 K C 0.895 177.442 176.600 -0.088 0.000 1.049 48 K CA 1.370 57.638 56.287 -0.031 0.000 0.931 48 K CB 0.114 32.609 32.500 -0.009 0.000 0.714 48 K HN 0.350 nan 8.250 nan 0.000 0.440 49 K N -0.778 119.520 120.400 -0.170 0.000 2.513 49 K HA 0.438 4.760 4.320 0.004 0.000 0.251 49 K C -2.105 174.223 176.600 -0.454 0.000 0.939 49 K CA -0.611 55.526 56.287 -0.251 0.000 0.793 49 K CB 2.162 34.527 32.500 -0.226 0.000 1.241 49 K HN 0.016 nan 8.250 nan 0.000 0.431 50 A N 2.538 125.202 122.820 -0.259 0.000 2.651 50 A HA 0.362 4.684 4.320 0.004 0.000 0.290 50 A C -0.069 177.737 177.584 0.370 0.000 1.185 50 A CA -0.423 51.586 52.037 -0.047 0.000 0.746 50 A CB 0.541 19.380 19.000 -0.268 0.000 1.213 50 A HN 0.824 nan 8.150 nan 0.000 0.429 51 T N -1.967 112.923 114.554 0.561 0.000 3.046 51 T HA 0.360 4.712 4.350 0.004 0.000 0.270 51 T C 0.234 175.125 174.700 0.318 0.000 0.920 51 T CA 0.227 62.538 62.100 0.351 0.000 0.874 51 T CB 0.140 69.126 68.868 0.195 0.000 1.214 51 T HN 0.506 nan 8.240 nan 0.000 0.536 52 E N 0.185 120.680 120.200 0.492 0.000 2.336 52 E HA 0.577 4.929 4.350 0.004 0.000 0.267 52 E C 0.269 177.005 176.600 0.227 0.000 0.906 52 E CA -0.726 55.737 56.400 0.106 0.000 0.781 52 E CB 2.432 31.959 29.700 -0.288 0.000 1.261 52 E HN -0.030 nan 8.360 nan 0.000 0.436 53 L N 1.704 122.998 121.223 0.119 0.000 2.127 53 L HA -0.229 4.113 4.340 0.004 0.000 0.211 53 L C 2.383 179.284 176.870 0.051 0.000 1.089 53 L CA 1.498 56.442 54.840 0.174 0.000 0.757 53 L CB -0.481 41.621 42.059 0.071 0.000 0.899 53 L HN 0.541 nan 8.230 nan 0.000 0.434 54 K N -0.636 119.669 120.400 -0.158 0.000 2.283 54 K HA -0.195 4.128 4.320 0.004 0.000 0.202 54 K C 1.512 178.013 176.600 -0.164 0.000 1.048 54 K CA 1.515 57.655 56.287 -0.245 0.000 0.948 54 K CB -0.522 31.685 32.500 -0.489 0.000 0.742 54 K HN 0.439 nan 8.250 nan 0.000 0.458 55 H N 0.701 119.748 119.070 -0.039 0.000 2.545 55 H HA 0.080 4.638 4.556 0.004 0.000 0.282 55 H C 1.698 177.085 175.328 0.098 0.000 1.020 55 H CA 0.404 56.505 56.048 0.089 0.000 1.243 55 H CB 0.001 29.820 29.762 0.096 0.000 1.377 55 H HN 0.074 nan 8.280 nan 0.000 0.581 56 L N 0.625 121.892 121.223 0.074 0.000 2.450 56 L HA -0.198 4.145 4.340 0.004 0.000 0.224 56 L C 2.492 179.300 176.870 -0.103 0.000 1.149 56 L CA 0.579 55.331 54.840 -0.148 0.000 0.816 56 L CB -0.142 41.864 42.059 -0.088 0.000 0.932 56 L HN 0.312 nan 8.230 nan 0.000 0.449 57 Q N -0.186 119.655 119.800 0.069 0.000 2.152 57 Q HA -0.239 4.104 4.340 0.004 0.000 0.206 57 Q C 2.293 178.337 176.000 0.073 0.000 0.985 57 Q CA 2.242 58.102 55.803 0.095 0.000 0.863 57 Q CB -0.477 28.390 28.738 0.214 0.000 0.904 57 Q HN 0.534 nan 8.270 nan 0.000 0.422 58 c N -0.447 118.226 118.600 0.122 0.000 2.422 58 c HA -0.056 4.516 4.570 0.004 0.000 0.279 58 c C 2.445 176.671 174.090 0.226 0.000 1.305 58 c CA 0.576 57.021 56.329 0.193 0.000 1.757 58 c CB -1.225 41.479 42.510 0.323 0.000 1.962 58 c HN 0.618 nan 8.230 nan 0.000 0.499 59 L N 1.228 122.277 121.223 -0.290 0.000 2.068 59 L HA 0.002 4.344 4.340 0.004 0.000 0.204 59 L C 2.503 179.266 176.870 -0.177 0.000 1.076 59 L CA 1.826 56.292 54.840 -0.624 0.000 0.753 59 L CB -1.095 40.064 42.059 -1.500 0.000 0.910 59 L HN 0.309 nan 8.230 nan 0.000 0.439 60 E N -0.161 119.958 120.200 -0.135 0.000 2.097 60 E HA -0.298 4.054 4.350 0.004 0.000 0.196 60 E C 1.949 178.566 176.600 0.028 0.000 1.000 60 E CA 1.880 58.255 56.400 -0.042 0.000 0.804 60 E CB -0.001 29.684 29.700 -0.025 0.000 0.740 60 E HN 0.649 nan 8.360 nan 0.000 0.454 61 E N -0.251 119.999 120.200 0.084 0.000 2.204 61 E HA -0.131 4.222 4.350 0.004 0.000 0.194 61 E C 1.553 178.218 176.600 0.109 0.000 0.989 61 E CA 0.590 57.057 56.400 0.112 0.000 0.824 61 E CB 0.176 29.995 29.700 0.198 0.000 0.756 61 E HN 0.146 nan 8.360 nan 0.000 0.477 62 E N 0.071 120.377 120.200 0.175 0.000 2.479 62 E HA 0.028 4.380 4.350 0.004 0.000 0.193 62 E C 1.698 178.376 176.600 0.129 0.000 1.049 62 E CA 0.034 56.533 56.400 0.164 0.000 0.870 62 E CB 0.362 30.263 29.700 0.334 0.000 0.944 62 E HN 0.338 nan 8.360 nan 0.000 0.492 63 L N 0.150 121.432 121.223 0.098 0.000 2.156 63 L HA -0.116 4.226 4.340 0.004 0.000 0.208 63 L C 2.242 179.137 176.870 0.042 0.000 1.095 63 L CA 1.031 55.918 54.840 0.078 0.000 0.770 63 L CB -0.135 41.946 42.059 0.036 0.000 0.914 63 L HN 0.013 nan 8.230 nan 0.000 0.439 64 K N -0.041 120.364 120.400 0.008 0.000 2.025 64 K HA -0.123 4.200 4.320 0.004 0.000 0.207 64 K C -0.365 176.202 176.600 -0.055 0.000 1.049 64 K CA 1.290 57.562 56.287 -0.025 0.000 0.933 64 K CB -0.994 31.483 32.500 -0.039 0.000 0.714 64 K HN 0.221 nan 8.250 nan 0.000 0.438 65 P HA -0.180 nan 4.420 nan 0.000 0.215 65 P C 1.280 178.538 177.300 -0.070 0.000 1.153 65 P CA 0.876 63.859 63.100 -0.194 0.000 0.853 65 P CB 0.088 31.573 31.700 -0.358 0.000 0.788 66 L N 0.423 121.732 121.223 0.142 0.000 2.012 66 L HA -0.173 4.169 4.340 0.004 0.000 0.210 66 L C 2.284 179.211 176.870 0.095 0.000 1.073 66 L CA 1.981 56.976 54.840 0.258 0.000 0.748 66 L CB -1.359 40.834 42.059 0.224 0.000 0.891 66 L HN -0.058 nan 8.230 nan 0.000 0.431 67 E N -0.921 119.302 120.200 0.038 0.000 2.077 67 E HA -0.299 4.054 4.350 0.004 0.000 0.193 67 E C 2.059 178.637 176.600 -0.036 0.000 0.989 67 E CA 1.257 57.658 56.400 0.001 0.000 0.800 67 E CB -0.016 29.682 29.700 -0.005 0.000 0.746 67 E HN 0.556 nan 8.360 nan 0.000 0.452 68 E N 0.140 120.297 120.200 -0.072 0.000 2.031 68 E HA -0.156 4.196 4.350 0.004 0.000 0.193 68 E C 2.006 178.506 176.600 -0.167 0.000 0.994 68 E CA 1.454 57.779 56.400 -0.125 0.000 0.800 68 E CB -0.315 29.283 29.700 -0.171 0.000 0.752 68 E HN 0.134 nan 8.360 nan 0.000 0.447 69 V N 0.847 120.644 119.914 -0.196 0.000 2.332 69 V HA -0.258 3.865 4.120 0.004 0.000 0.248 69 V C 2.523 178.569 176.094 -0.080 0.000 1.055 69 V CA 1.744 63.906 62.300 -0.230 0.000 1.038 69 V CB -0.522 31.233 31.823 -0.114 0.000 0.651 69 V HN 0.306 nan 8.190 nan 0.000 0.450 70 L N -0.199 121.000 121.223 -0.040 0.000 2.046 70 L HA -0.213 4.129 4.340 0.004 0.000 0.208 70 L C 2.310 179.140 176.870 -0.067 0.000 1.077 70 L CA 2.071 56.880 54.840 -0.051 0.000 0.747 70 L CB -0.806 41.230 42.059 -0.038 0.000 0.896 70 L HN 0.439 nan 8.230 nan 0.000 0.432 71 N N -0.042 118.623 118.700 -0.058 0.000 2.104 71 N HA -0.198 4.544 4.740 0.004 0.000 0.190 71 N C 1.889 177.372 175.510 -0.046 0.000 1.024 71 N CA 0.959 53.980 53.050 -0.048 0.000 0.853 71 N CB -0.103 38.356 38.487 -0.048 0.000 1.008 71 N HN 0.233 nan 8.380 nan 0.000 0.424 72 L N 0.392 121.580 121.223 -0.058 0.000 2.201 72 L HA -0.006 4.336 4.340 0.004 0.000 0.212 72 L C 0.955 177.824 176.870 -0.001 0.000 1.105 72 L CA -0.082 54.738 54.840 -0.033 0.000 0.775 72 L CB -0.339 41.687 42.059 -0.055 0.000 0.913 72 L HN 0.133 nan 8.230 nan 0.000 0.440 73 A N 0.074 122.885 122.820 -0.016 0.000 2.279 73 A HA 0.608 4.931 4.320 0.004 0.000 0.303 73 A C -0.227 177.322 177.584 -0.058 0.000 1.108 73 A CA -0.295 51.727 52.037 -0.024 0.000 0.830 73 A CB 0.829 19.808 19.000 -0.036 0.000 1.106 73 A HN 0.332 nan 8.150 nan 0.000 0.493 79 H N 2.737 121.590 119.070 -0.361 0.000 2.529 79 H HA 0.242 4.799 4.556 0.002 0.000 0.277 79 H C -0.378 174.897 175.328 -0.089 0.000 0.999 79 H CA 0.745 56.666 56.048 -0.211 0.000 1.256 79 H CB 0.216 29.815 29.762 -0.272 0.000 1.402 79 H HN 0.323 nan 8.280 nan 0.000 0.566 80 L N 1.304 122.266 121.223 -0.435 0.000 2.346 80 L HA 0.597 4.939 4.340 0.004 0.000 0.276 80 L C 0.652 177.561 176.870 0.064 0.000 1.006 80 L CA -0.822 53.911 54.840 -0.179 0.000 0.817 80 L CB 1.848 43.762 42.059 -0.242 0.000 1.272 80 L HN 0.210 nan 8.230 nan 0.000 0.421 81 R N 2.974 123.493 120.500 0.031 0.000 2.254 81 R HA 0.417 4.760 4.340 0.004 0.000 0.318 81 R C -2.253 174.066 176.300 0.031 0.000 1.031 81 R CA -1.660 54.465 56.100 0.041 0.000 0.905 81 R CB -0.492 29.823 30.300 0.025 0.000 1.050 81 R HN 0.463 nan 8.270 nan 0.000 0.456 82 P HA -0.308 nan 4.420 nan 0.000 0.216 82 P C 1.241 178.548 177.300 0.012 0.000 1.153 82 P CA 1.686 64.794 63.100 0.013 0.000 0.858 82 P CB 0.099 31.796 31.700 -0.006 0.000 0.789 83 R N -0.278 120.227 120.500 0.008 0.000 2.159 83 R HA -0.145 4.198 4.340 0.004 0.000 0.237 83 R C 1.309 177.614 176.300 0.008 0.000 1.131 83 R CA 1.851 57.954 56.100 0.005 0.000 0.982 83 R CB -1.057 29.244 30.300 0.002 0.000 0.868 83 R HN 0.144 nan 8.270 nan 0.000 0.453 84 D N 0.961 121.368 120.400 0.011 0.000 2.120 84 D HA -0.105 4.537 4.640 0.004 0.000 0.202 84 D C 1.933 178.242 176.300 0.015 0.000 0.972 84 D CA 0.850 54.856 54.000 0.011 0.000 0.837 84 D CB -0.167 40.639 40.800 0.010 0.000 0.989 84 D HN 0.189 nan 8.370 nan 0.000 0.469 85 L N 1.125 122.360 121.223 0.021 0.000 2.109 85 L HA -0.067 4.275 4.340 0.004 0.000 0.207 85 L C 1.992 178.879 176.870 0.027 0.000 1.086 85 L CA 1.010 55.867 54.840 0.029 0.000 0.760 85 L CB -0.299 41.783 42.059 0.039 0.000 0.910 85 L HN -0.073 nan 8.230 nan 0.000 0.437 86 I N -1.153 119.431 120.570 0.023 0.000 2.315 86 I HA -0.202 3.970 4.170 0.004 0.000 0.248 86 I C 2.469 178.593 176.117 0.012 0.000 1.117 86 I CA 1.064 62.376 61.300 0.021 0.000 1.404 86 I CB -1.509 36.503 38.000 0.021 0.000 1.071 86 I HN 0.208 nan 8.210 nan 0.000 0.419 87 S N 1.103 116.808 115.700 0.009 0.000 2.370 87 S HA -0.221 4.251 4.470 0.004 0.000 0.226 87 S C 1.829 176.430 174.600 0.002 0.000 1.033 87 S CA 1.854 60.056 58.200 0.003 0.000 1.011 87 S CB -0.432 62.769 63.200 0.002 0.000 0.852 87 S HN 0.471 nan 8.310 nan 0.000 0.457 88 N N 1.285 119.989 118.700 0.007 0.000 2.069 88 N HA -0.021 4.721 4.740 0.004 0.000 0.191 88 N C 1.502 177.017 175.510 0.007 0.000 1.031 88 N CA 1.342 54.396 53.050 0.006 0.000 0.852 88 N CB -0.320 38.177 38.487 0.016 0.000 1.018 88 N HN 0.385 nan 8.380 nan 0.000 0.423 89 I N 0.077 120.655 120.570 0.013 0.000 2.226 89 I HA -0.243 3.929 4.170 0.004 0.000 0.245 89 I C 2.212 178.323 176.117 -0.010 0.000 1.100 89 I CA 1.000 62.303 61.300 0.006 0.000 1.374 89 I CB -0.436 37.568 38.000 0.006 0.000 1.057 89 I HN 0.335 nan 8.210 nan 0.000 0.413 90 N N 0.364 119.059 118.700 -0.009 0.000 2.069 90 N HA -0.189 4.553 4.740 0.004 0.000 0.191 90 N C 1.926 177.428 175.510 -0.012 0.000 1.031 90 N CA 1.353 54.395 53.050 -0.013 0.000 0.852 90 N CB 0.147 38.630 38.487 -0.008 0.000 1.018 90 N HN 0.035 nan 8.380 nan 0.000 0.423 91 V N 1.284 121.193 119.914 -0.009 0.000 2.287 91 V HA -0.248 3.874 4.120 0.004 0.000 0.248 91 V C 2.139 178.227 176.094 -0.009 0.000 1.053 91 V CA 1.572 63.866 62.300 -0.010 0.000 1.027 91 V CB -0.446 31.368 31.823 -0.014 0.000 0.646 91 V HN 0.343 nan 8.190 nan 0.000 0.447 92 I N -0.552 120.014 120.570 -0.007 0.000 2.179 92 I HA -0.206 3.966 4.170 0.004 0.000 0.242 92 I C 2.373 178.494 176.117 0.006 0.000 1.088 92 I CA 1.248 62.550 61.300 0.003 0.000 1.357 92 I CB -0.441 37.570 38.000 0.019 0.000 1.051 92 I HN 0.126 nan 8.210 nan 0.000 0.409 93 V N 0.868 120.777 119.914 -0.009 0.000 2.343 93 V HA -0.276 3.846 4.120 0.004 0.000 0.247 93 V C 2.374 178.462 176.094 -0.011 0.000 1.051 93 V CA 1.715 64.002 62.300 -0.023 0.000 1.036 93 V CB -0.459 31.321 31.823 -0.072 0.000 0.654 93 V HN 0.370 nan 8.190 nan 0.000 0.451 94 L N -0.513 120.704 121.223 -0.009 0.000 2.093 94 L HA -0.177 4.166 4.340 0.004 0.000 0.208 94 L C 2.528 179.399 176.870 0.003 0.000 1.085 94 L CA 1.612 56.451 54.840 -0.002 0.000 0.755 94 L CB -0.394 41.663 42.059 -0.003 0.000 0.904 94 L HN 0.396 nan 8.230 nan 0.000 0.435 95 E N -0.474 119.727 120.200 0.002 0.000 2.216 95 E HA -0.116 4.236 4.350 0.004 0.000 0.192 95 E C 2.274 178.880 176.600 0.010 0.000 0.988 95 E CA 0.563 56.965 56.400 0.004 0.000 0.834 95 E CB 0.156 29.855 29.700 -0.001 0.000 0.772 95 E HN 0.446 nan 8.360 nan 0.000 0.479 96 L N 1.115 122.348 121.223 0.018 0.000 2.049 96 L HA -0.132 4.210 4.340 0.004 0.000 0.203 96 L C 2.518 179.404 176.870 0.027 0.000 1.074 96 L CA 1.225 56.084 54.840 0.031 0.000 0.749 96 L CB -0.244 41.848 42.059 0.056 0.000 0.907 96 L HN 0.057 nan 8.230 nan 0.000 0.439 97 K N 0.337 120.751 120.400 0.024 0.000 2.211 97 K HA 0.079 4.402 4.320 0.004 0.000 0.203 97 K C 1.047 177.651 176.600 0.006 0.000 1.050 97 K CA 0.747 57.044 56.287 0.016 0.000 0.945 97 K CB -0.392 32.120 32.500 0.021 0.000 0.732 97 K HN 0.213 nan 8.250 nan 0.000 0.451 104 M N 6.450 125.620 119.600 -0.717 0.000 2.180 104 M HA 0.381 4.863 4.480 0.004 0.000 0.350 104 M C -0.432 175.279 176.300 -0.982 0.000 1.125 104 M CA -0.601 54.334 55.300 -0.609 0.000 1.031 104 M CB 1.227 33.643 32.600 -0.306 0.000 1.623 104 M HN 0.795 nan 8.290 nan 0.000 0.451 105 c N 4.508 122.737 118.600 -0.618 0.000 2.634 105 c HA 0.085 4.658 4.570 0.004 0.000 0.418 105 c C 0.359 174.180 174.090 -0.450 0.000 1.373 105 c CA -0.042 55.989 56.329 -0.498 0.000 1.756 105 c CB -0.512 41.758 42.510 -0.400 0.000 2.589 105 c HN 0.790 nan 8.230 nan 0.000 0.602 106 E N 3.837 123.844 120.200 -0.323 0.000 2.146 106 E HA 0.307 4.659 4.350 0.004 0.000 0.282 106 E C -1.291 175.196 176.600 -0.187 0.000 0.989 106 E CA -0.195 56.099 56.400 -0.177 0.000 0.799 106 E CB 0.843 30.508 29.700 -0.058 0.000 1.088 106 E HN 0.742 nan 8.360 nan 0.000 0.397 107 Y N 0.846 121.180 120.300 0.056 0.000 2.334 107 Y HA 0.367 4.919 4.550 0.003 0.000 0.328 107 Y C 0.671 176.626 175.900 0.093 0.000 1.130 107 Y CA -0.598 57.566 58.100 0.106 0.000 1.163 107 Y CB 1.427 39.974 38.460 0.145 0.000 1.207 107 Y HN 0.524 nan 8.280 nan 0.000 0.471 108 A N 2.061 125.047 122.820 0.277 0.000 2.386 108 A HA 0.068 4.391 4.320 0.004 0.000 0.248 108 A C 1.191 178.881 177.584 0.178 0.000 1.082 108 A CA -0.140 51.998 52.037 0.168 0.000 0.789 108 A CB 0.189 19.257 19.000 0.113 0.000 1.025 108 A HN 0.943 nan 8.150 nan 0.000 0.490 109 D N 0.034 120.502 120.400 0.113 0.000 2.097 109 D HA -0.067 4.575 4.640 0.004 0.000 0.197 109 D C 0.050 176.387 176.300 0.062 0.000 0.984 109 D CA 0.966 55.022 54.000 0.094 0.000 0.826 109 D CB 0.215 41.052 40.800 0.062 0.000 0.973 109 D HN 0.602 nan 8.370 nan 0.000 0.460 110 E N 1.457 121.678 120.200 0.036 0.000 2.316 110 E HA 0.081 4.433 4.350 0.004 0.000 0.275 110 E C 0.513 177.087 176.600 -0.043 0.000 1.029 110 E CA -0.017 56.380 56.400 -0.004 0.000 0.871 110 E CB 1.347 31.047 29.700 0.002 0.000 1.022 110 E HN 0.215 nan 8.360 nan 0.000 0.418 111 T N -0.759 113.718 114.554 -0.129 0.000 2.810 111 T HA 0.692 5.044 4.350 0.004 0.000 0.277 111 T C 0.077 174.733 174.700 -0.074 0.000 0.973 111 T CA -0.779 61.182 62.100 -0.232 0.000 0.949 111 T CB 1.444 70.056 68.868 -0.427 0.000 1.075 111 T HN 0.494 nan 8.240 nan 0.000 0.537 112 A N 0.615 123.428 122.820 -0.012 0.000 2.566 112 A HA 0.770 5.092 4.320 0.004 0.000 0.292 112 A C 0.404 178.085 177.584 0.161 0.000 1.112 112 A CA -0.648 51.440 52.037 0.084 0.000 0.707 112 A CB 0.971 20.054 19.000 0.139 0.000 1.302 112 A HN 1.281 nan 8.150 nan 0.000 0.409 113 T N -0.995 113.642 114.554 0.138 0.000 2.766 113 T HA 0.324 4.677 4.350 0.004 0.000 0.295 113 T C 1.334 176.109 174.700 0.125 0.000 1.024 113 T CA 0.360 62.562 62.100 0.171 0.000 1.018 113 T CB 0.272 69.195 68.868 0.093 0.000 1.002 113 T HN 0.836 nan 8.240 nan 0.000 0.532 114 I N 0.727 121.311 120.570 0.024 0.000 2.248 114 I HA -0.167 4.005 4.170 0.004 0.000 0.248 114 I C 2.170 178.231 176.117 -0.093 0.000 1.107 114 I CA 1.421 62.492 61.300 -0.382 0.000 1.373 114 I CB -0.190 37.674 38.000 -0.226 0.000 1.055 114 I HN 0.593 nan 8.210 nan 0.000 0.418 115 V N 0.463 120.378 119.914 0.002 0.000 2.307 115 V HA -0.243 3.879 4.120 0.004 0.000 0.245 115 V C 2.453 178.570 176.094 0.039 0.000 1.045 115 V CA 2.089 64.404 62.300 0.025 0.000 1.024 115 V CB -0.647 31.192 31.823 0.026 0.000 0.651 115 V HN 0.418 nan 8.190 nan 0.000 0.449 116 E N -0.159 120.074 120.200 0.054 0.000 2.150 116 E HA -0.186 4.166 4.350 0.004 0.000 0.193 116 E C 1.825 178.465 176.600 0.067 0.000 0.985 116 E CA 1.072 57.500 56.400 0.048 0.000 0.814 116 E CB -0.418 29.311 29.700 0.048 0.000 0.752 116 E HN 0.555 nan 8.360 nan 0.000 0.466 117 F N 0.371 120.298 119.950 -0.038 0.000 2.102 117 F HA -0.137 4.391 4.527 0.003 0.000 0.298 117 F C 1.742 177.591 175.800 0.082 0.000 1.105 117 F CA 1.425 59.431 58.000 0.009 0.000 1.239 117 F CB -0.235 38.709 39.000 -0.093 0.000 0.991 117 F HN 0.025 nan 8.300 nan 0.000 0.474 118 L N 0.214 121.439 121.223 0.003 0.000 2.056 118 L HA -0.218 4.124 4.340 0.004 0.000 0.207 118 L C 2.121 178.971 176.870 -0.034 0.000 1.078 118 L CA 1.827 56.642 54.840 -0.041 0.000 0.749 118 L CB -0.962 41.123 42.059 0.043 0.000 0.901 118 L HN 0.195 nan 8.230 nan 0.000 0.433 119 N N -0.358 118.328 118.700 -0.024 0.000 2.104 119 N HA -0.255 4.487 4.740 0.004 0.000 0.190 119 N C 1.915 177.386 175.510 -0.064 0.000 1.024 119 N CA 1.088 54.123 53.050 -0.025 0.000 0.853 119 N CB -0.066 38.411 38.487 -0.016 0.000 1.008 119 N HN 0.126 nan 8.380 nan 0.000 0.424 120 R N 0.195 120.605 120.500 -0.151 0.000 2.081 120 R HA -0.087 4.256 4.340 0.004 0.000 0.235 120 R C 1.372 177.481 176.300 -0.320 0.000 1.131 120 R CA 1.519 57.449 56.100 -0.284 0.000 0.960 120 R CB -0.523 29.512 30.300 -0.442 0.000 0.856 120 R HN 0.375 nan 8.270 nan 0.000 0.436 121 W N -0.411 120.780 121.300 -0.181 0.000 2.518 121 W HA 0.153 4.816 4.660 0.006 0.000 0.273 121 W C 1.823 178.358 176.519 0.026 0.000 1.247 121 W CA 0.101 57.374 57.345 -0.120 0.000 1.288 121 W CB -0.021 29.248 29.460 -0.317 0.000 1.107 121 W HN 0.054 nan 8.180 nan 0.000 0.586 122 I N -0.132 120.539 120.570 0.168 0.000 2.179 122 I HA -0.302 3.871 4.170 0.004 0.000 0.242 122 I C 2.307 178.485 176.117 0.102 0.000 1.088 122 I CA 1.477 62.849 61.300 0.121 0.000 1.357 122 I CB -0.708 37.329 38.000 0.062 0.000 1.051 122 I HN -0.134 nan 8.210 nan 0.000 0.409 123 T N 0.804 115.396 114.554 0.062 0.000 2.746 123 T HA -0.223 4.130 4.350 0.004 0.000 0.267 123 T C 1.671 176.409 174.700 0.062 0.000 1.039 123 T CA 1.546 63.665 62.100 0.032 0.000 1.142 123 T CB -0.467 68.394 68.868 -0.011 0.000 0.866 123 T HN 0.320 nan 8.240 nan 0.000 0.444 124 F N 1.498 121.426 119.950 -0.036 0.000 2.065 124 F HA -0.226 4.303 4.527 0.003 0.000 0.298 124 F C 2.477 178.321 175.800 0.072 0.000 1.112 124 F CA 1.020 59.028 58.000 0.013 0.000 1.212 124 F CB -0.849 38.187 39.000 0.060 0.000 0.975 124 F HN 0.160 nan 8.300 nan 0.000 0.476 125 C N 0.800 120.206 119.300 0.177 0.000 2.413 125 C HA -0.230 4.232 4.460 0.004 0.000 0.277 125 C C 2.768 177.711 174.990 -0.079 0.000 1.228 125 C CA 1.583 60.626 59.018 0.041 0.000 1.731 125 C CB -1.376 26.462 27.740 0.165 0.000 2.042 125 C HN 0.587 nan 8.230 nan 0.000 0.468 126 Q N 0.148 119.929 119.800 -0.031 0.000 2.124 126 Q HA -0.163 4.180 4.340 0.004 0.000 0.202 126 Q C 2.398 178.348 176.000 -0.083 0.000 0.977 126 Q CA 1.714 57.491 55.803 -0.044 0.000 0.850 126 Q CB -0.290 28.437 28.738 -0.018 0.000 0.901 126 Q HN 0.629 nan 8.270 nan 0.000 0.429 127 S N 0.490 116.120 115.700 -0.117 0.000 2.368 127 S HA -0.109 4.364 4.470 0.004 0.000 0.225 127 S C 1.895 176.388 174.600 -0.180 0.000 1.030 127 S CA 0.887 59.005 58.200 -0.136 0.000 0.999 127 S CB -0.033 63.084 63.200 -0.137 0.000 0.844 127 S HN 0.280 nan 8.310 nan 0.000 0.459 128 I N 1.362 121.759 120.570 -0.288 0.000 2.286 128 I HA -0.027 4.146 4.170 0.004 0.000 0.245 128 I C 2.085 178.113 176.117 -0.148 0.000 1.104 128 I CA 0.900 62.039 61.300 -0.267 0.000 1.397 128 I CB -1.450 36.296 38.000 -0.423 0.000 1.072 128 I HN 0.250 nan 8.210 nan 0.000 0.417 129 I N 0.826 121.324 120.570 -0.120 0.000 2.248 129 I HA -0.300 3.872 4.170 0.004 0.000 0.248 129 I C 2.525 178.608 176.117 -0.058 0.000 1.107 129 I CA 1.291 62.550 61.300 -0.068 0.000 1.373 129 I CB -0.355 37.616 38.000 -0.048 0.000 1.055 129 I HN 0.116 nan 8.210 nan 0.000 0.418 130 S N -0.259 115.402 115.700 -0.065 0.000 2.447 130 S HA -0.130 4.342 4.470 0.004 0.000 0.233 130 S C 1.941 176.513 174.600 -0.047 0.000 1.006 130 S CA 1.701 59.870 58.200 -0.050 0.000 0.957 130 S CB -0.375 62.795 63.200 -0.050 0.000 0.773 130 S HN 0.660 nan 8.310 nan 0.000 0.507 131 T N -0.864 113.656 114.554 -0.058 0.000 3.129 131 T HA 0.285 4.637 4.350 0.004 0.000 0.251 131 T C 1.135 175.811 174.700 -0.039 0.000 1.117 131 T CA 0.192 62.264 62.100 -0.048 0.000 1.034 131 T CB -0.175 68.659 68.868 -0.056 0.000 0.968 131 T HN 0.298 nan 8.240 nan 0.000 0.526 132 L N 0.516 121.716 121.223 -0.038 0.000 2.701 132 L HA 0.263 4.606 4.340 0.004 0.000 0.238 132 L C 1.074 177.930 176.870 -0.022 0.000 1.106 132 L CA -0.275 54.547 54.840 -0.029 0.000 0.898 132 L CB -0.263 41.779 42.059 -0.029 0.000 1.188 132 L HN 0.143 nan 8.230 nan 0.000 0.508 133 T N 0.000 114.540 114.554 -0.023 0.000 3.816 133 T HA 0.000 4.352 4.350 0.004 0.000 0.228 133 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 133 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 133 T HN 0.000 nan 8.240 nan 0.000 0.658