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 1ddn_1_A DATA FIRST_RESID 3 DATA SEQUENCE DLVDTTEMYL RTIYELEEEG VTPLRARIAE RLEQSGPTVS QTVARMERDG DATA SEQUENCE LVVVASDRSL QMTPTGRTLA TAVMRKHRLA ERLLTDIIGL DINKVHDEAD DATA SEQUENCE RWEHVMSDEV ERRLVKVL 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.313 176.300 0.021 0.000 2.045 3 D CA 0.000 54.014 54.000 0.023 0.000 0.868 3 D CB 0.000 40.812 40.800 0.020 0.000 0.688 4 L N 3.119 124.338 121.223 -0.007 0.000 2.591 4 L HA 0.111 4.451 4.340 0.000 0.000 0.228 4 L C 2.014 178.787 176.870 -0.161 0.000 1.133 4 L CA 0.695 55.506 54.840 -0.048 0.000 0.880 4 L CB -0.688 41.349 42.059 -0.037 0.000 1.033 4 L HN 0.577 nan 8.230 nan 0.000 0.450 5 V N -1.539 118.323 119.914 -0.086 0.000 0.439 5 V HA -0.393 3.727 4.120 0.000 0.000 0.091 5 V C 0.577 176.566 176.094 -0.174 0.000 2.586 5 V CA 2.197 64.446 62.300 -0.085 0.000 3.733 5 V CB -0.777 31.060 31.823 0.023 0.000 1.009 5 V HN 0.618 nan 8.190 nan 0.000 1.056 6 D N -1.948 118.235 120.400 -0.361 0.000 2.738 6 D HA 0.360 5.000 4.640 0.000 0.000 0.218 6 D C 0.589 176.727 176.300 -0.270 0.000 1.345 6 D CA 0.495 54.322 54.000 -0.288 0.000 0.943 6 D CB 2.078 42.725 40.800 -0.255 0.000 1.514 6 D HN 0.136 nan 8.370 nan 0.000 0.585 7 T N 1.798 116.248 114.554 -0.172 0.000 2.612 7 T HA -0.096 4.254 4.350 0.000 0.000 0.259 7 T C 1.747 176.353 174.700 -0.157 0.000 1.065 7 T CA 1.946 63.950 62.100 -0.160 0.000 1.167 7 T CB -0.326 68.392 68.868 -0.250 0.000 0.863 7 T HN 0.506 nan 8.240 nan 0.000 0.407 8 T N 2.356 116.785 114.554 -0.208 0.000 2.635 8 T HA -0.238 4.112 4.350 0.000 0.000 0.265 8 T C 1.884 176.596 174.700 0.019 0.000 1.058 8 T CA 1.900 63.923 62.100 -0.127 0.000 1.162 8 T CB -0.538 68.277 68.868 -0.088 0.000 0.859 8 T HN 0.527 nan 8.240 nan 0.000 0.449 9 E N 0.112 120.326 120.200 0.023 0.000 2.110 9 E HA -0.051 4.299 4.350 0.000 0.000 0.193 9 E C 2.221 178.920 176.600 0.165 0.000 0.988 9 E CA 0.861 57.327 56.400 0.110 0.000 0.804 9 E CB -0.125 29.693 29.700 0.198 0.000 0.745 9 E HN 0.397 nan 8.360 nan 0.000 0.458 10 M N -0.359 119.328 119.600 0.146 0.000 2.476 10 M HA -0.086 4.394 4.480 0.000 0.000 0.262 10 M C 1.394 177.846 176.300 0.252 0.000 1.079 10 M CA 1.129 56.543 55.300 0.191 0.000 1.104 10 M CB -0.375 32.309 32.600 0.140 0.000 1.409 10 M HN 0.148 nan 8.290 nan 0.000 0.467 11 Y N 0.422 120.734 120.300 0.020 0.000 2.231 11 Y HA 0.023 4.574 4.550 0.000 0.000 0.294 11 Y C 2.273 178.198 175.900 0.041 0.000 1.120 11 Y CA 0.781 58.895 58.100 0.024 0.000 1.141 11 Y CB -0.728 37.741 38.460 0.014 0.000 1.022 11 Y HN 0.072 nan 8.280 nan 0.000 0.523 12 L N -0.472 120.881 121.223 0.216 0.000 1.994 12 L HA -0.252 4.089 4.340 0.000 0.000 0.208 12 L C 2.660 179.609 176.870 0.132 0.000 1.071 12 L CA 1.720 56.647 54.840 0.144 0.000 0.745 12 L CB -0.552 41.570 42.059 0.105 0.000 0.892 12 L HN 0.086 nan 8.230 nan 0.000 0.431 13 R N -0.263 120.305 120.500 0.113 0.000 2.096 13 R HA -0.185 4.155 4.340 0.000 0.000 0.240 13 R C 2.258 178.636 176.300 0.131 0.000 1.139 13 R CA 2.266 58.423 56.100 0.094 0.000 0.952 13 R CB -0.385 29.950 30.300 0.058 0.000 0.854 13 R HN 0.282 nan 8.270 nan 0.000 0.436 14 T N 1.370 115.975 114.554 0.085 0.000 2.652 14 T HA -0.160 4.190 4.350 0.000 0.000 0.267 14 T C 1.859 176.589 174.700 0.049 0.000 1.039 14 T CA 1.789 63.913 62.100 0.040 0.000 1.153 14 T CB -0.215 68.629 68.868 -0.040 0.000 0.863 14 T HN 0.231 nan 8.240 nan 0.000 0.428 15 I N -0.142 120.462 120.570 0.058 0.000 2.194 15 I HA -0.234 3.937 4.170 0.000 0.000 0.246 15 I C 2.236 178.402 176.117 0.081 0.000 1.093 15 I CA 1.595 62.926 61.300 0.053 0.000 1.355 15 I CB -0.399 37.644 38.000 0.070 0.000 1.046 15 I HN 0.253 nan 8.210 nan 0.000 0.413 16 Y N 1.821 122.126 120.300 0.008 0.000 2.097 16 Y HA -0.290 4.260 4.550 0.000 0.000 0.282 16 Y C 2.500 178.402 175.900 0.003 0.000 1.152 16 Y CA 1.908 60.014 58.100 0.010 0.000 1.136 16 Y CB -0.223 38.247 38.460 0.018 0.000 0.975 16 Y HN 0.159 nan 8.280 nan 0.000 0.498 17 E N -0.349 119.930 120.200 0.130 0.000 2.038 17 E HA -0.244 4.107 4.350 0.000 0.000 0.195 17 E C 2.078 178.646 176.600 -0.054 0.000 1.000 17 E CA 1.269 57.687 56.400 0.031 0.000 0.803 17 E CB -0.407 29.334 29.700 0.069 0.000 0.750 17 E HN 0.303 nan 8.360 nan 0.000 0.448 18 L N 1.722 122.926 121.223 -0.031 0.000 2.064 18 L HA -0.265 4.075 4.340 0.000 0.000 0.216 18 L C 2.065 178.891 176.870 -0.073 0.000 1.077 18 L CA 1.766 56.579 54.840 -0.045 0.000 0.766 18 L CB -0.746 41.292 42.059 -0.034 0.000 0.890 18 L HN 0.173 nan 8.230 nan 0.000 0.435 19 E N -1.059 119.075 120.200 -0.111 0.000 2.047 19 E HA -0.211 4.139 4.350 0.000 0.000 0.191 19 E C 2.053 178.551 176.600 -0.169 0.000 0.987 19 E CA 1.019 57.334 56.400 -0.142 0.000 0.799 19 E CB -0.066 29.523 29.700 -0.186 0.000 0.752 19 E HN 0.533 nan 8.360 nan 0.000 0.449 20 E N 0.579 120.633 120.200 -0.244 0.000 2.171 20 E HA -0.219 4.131 4.350 0.000 0.000 0.197 20 E C 1.580 178.116 176.600 -0.106 0.000 0.997 20 E CA 1.049 57.329 56.400 -0.200 0.000 0.810 20 E CB -0.014 29.568 29.700 -0.198 0.000 0.738 20 E HN 0.360 nan 8.360 nan 0.000 0.467 21 E N -0.820 119.329 120.200 -0.085 0.000 2.502 21 E HA 0.029 4.379 4.350 0.000 0.000 0.194 21 E C 1.199 177.769 176.600 -0.050 0.000 1.062 21 E CA 0.422 56.789 56.400 -0.055 0.000 0.867 21 E CB 0.383 30.057 29.700 -0.044 0.000 0.888 21 E HN 0.347 nan 8.360 nan 0.000 0.510 22 G N 1.485 110.250 108.800 -0.059 0.000 2.168 22 G HA2 -0.297 3.663 3.960 0.000 0.000 0.263 22 G HA3 -0.297 3.663 3.960 0.000 0.000 0.263 22 G C 0.427 175.304 174.900 -0.039 0.000 0.977 22 G CA 0.380 45.452 45.100 -0.047 0.000 0.659 22 G HN 0.197 nan 8.290 nan 0.000 0.533 23 V N 0.780 120.669 119.914 -0.041 0.000 2.785 23 V HA 0.546 4.666 4.120 0.000 0.000 0.300 23 V C 1.065 177.139 176.094 -0.033 0.000 1.062 23 V CA 0.166 62.445 62.300 -0.034 0.000 1.029 23 V CB 1.650 33.453 31.823 -0.034 0.000 1.024 23 V HN 0.272 nan 8.190 nan 0.000 0.477 24 T N 6.034 120.572 114.554 -0.027 0.000 2.749 24 T HA 0.261 4.612 4.350 0.000 0.000 0.295 24 T C -2.400 172.286 174.700 -0.023 0.000 0.936 24 T CA -0.751 61.335 62.100 -0.023 0.000 1.060 24 T CB 0.952 69.809 68.868 -0.018 0.000 0.904 24 T HN 0.542 nan 8.240 nan 0.000 0.500 25 P HA 0.238 nan 4.420 nan 0.000 0.269 25 P C -0.905 176.385 177.300 -0.017 0.000 1.263 25 P CA -0.035 63.053 63.100 -0.021 0.000 0.813 25 P CB 0.327 32.020 31.700 -0.011 0.000 0.868 26 L N 4.345 125.554 121.223 -0.024 0.000 2.386 26 L HA 0.358 4.698 4.340 0.000 0.000 0.271 26 L C 1.761 178.613 176.870 -0.031 0.000 0.993 26 L CA -1.012 53.816 54.840 -0.019 0.000 0.819 26 L CB 2.385 44.434 42.059 -0.017 0.000 1.294 26 L HN 0.172 nan 8.230 nan 0.000 0.414 27 R N 1.868 122.355 120.500 -0.021 0.000 2.174 27 R HA -0.248 4.093 4.340 0.000 0.000 0.253 27 R C 2.068 178.341 176.300 -0.045 0.000 1.165 27 R CA 1.872 57.953 56.100 -0.032 0.000 0.984 27 R CB -0.427 29.874 30.300 0.001 0.000 0.873 27 R HN 0.836 nan 8.270 nan 0.000 0.456 28 A N 0.989 123.791 122.820 -0.029 0.000 1.986 28 A HA -0.208 4.112 4.320 0.000 0.000 0.220 28 A C 1.835 179.395 177.584 -0.041 0.000 1.171 28 A CA 1.518 53.538 52.037 -0.028 0.000 0.640 28 A CB -0.290 18.699 19.000 -0.019 0.000 0.811 28 A HN 0.155 nan 8.150 nan 0.000 0.451 29 R N -0.581 119.889 120.500 -0.050 0.000 2.057 29 R HA 0.108 4.448 4.340 0.000 0.000 0.224 29 R C 2.071 178.318 176.300 -0.089 0.000 1.136 29 R CA 1.188 57.253 56.100 -0.058 0.000 0.968 29 R CB -0.987 29.282 30.300 -0.052 0.000 0.863 29 R HN 0.577 nan 8.270 nan 0.000 0.433 30 I N 1.702 122.192 120.570 -0.134 0.000 2.185 30 I HA -0.332 3.839 4.170 0.000 0.000 0.246 30 I C 2.684 178.678 176.117 -0.205 0.000 1.088 30 I CA 1.667 62.822 61.300 -0.242 0.000 1.347 30 I CB -0.519 37.231 38.000 -0.417 0.000 1.041 30 I HN 0.147 nan 8.210 nan 0.000 0.415 31 A N 0.337 123.078 122.820 -0.133 0.000 1.851 31 A HA -0.251 4.069 4.320 0.000 0.000 0.216 31 A C 2.229 179.782 177.584 -0.052 0.000 1.195 31 A CA 1.867 53.861 52.037 -0.072 0.000 0.622 31 A CB -0.748 18.231 19.000 -0.035 0.000 0.831 31 A HN 0.434 nan 8.150 nan 0.000 0.444 32 E N -0.627 119.545 120.200 -0.046 0.000 2.048 32 E HA -0.257 4.093 4.350 0.000 0.000 0.202 32 E C 2.349 178.930 176.600 -0.031 0.000 1.021 32 E CA 1.540 57.921 56.400 -0.032 0.000 0.825 32 E CB -0.274 29.407 29.700 -0.031 0.000 0.756 32 E HN 0.415 nan 8.360 nan 0.000 0.454 33 R N 0.186 120.659 120.500 -0.045 0.000 2.096 33 R HA -0.097 4.243 4.340 0.000 0.000 0.235 33 R C 2.327 178.611 176.300 -0.027 0.000 1.127 33 R CA 0.937 57.015 56.100 -0.037 0.000 0.968 33 R CB -0.422 29.848 30.300 -0.050 0.000 0.861 33 R HN 0.276 nan 8.270 nan 0.000 0.440 34 L N 0.348 121.545 121.223 -0.045 0.000 2.592 34 L HA 0.129 4.469 4.340 0.000 0.000 0.227 34 L C 0.007 176.881 176.870 0.007 0.000 1.127 34 L CA -0.033 54.798 54.840 -0.015 0.000 0.884 34 L CB -0.172 41.868 42.059 -0.033 0.000 1.065 34 L HN 0.160 nan 8.230 nan 0.000 0.457 35 E N 1.394 121.594 120.200 -0.001 0.000 2.246 35 E HA -0.205 4.145 4.350 0.000 0.000 0.211 35 E C -0.269 176.342 176.600 0.017 0.000 1.278 35 E CA 0.345 56.750 56.400 0.008 0.000 0.694 35 E CB -0.626 29.083 29.700 0.015 0.000 1.166 35 E HN 0.519 nan 8.360 nan 0.000 0.370 36 Q N -0.402 119.407 119.800 0.015 0.000 2.458 36 Q HA 0.498 4.839 4.340 0.000 0.000 0.282 36 Q C -0.205 175.809 176.000 0.025 0.000 1.106 36 Q CA -0.535 55.287 55.803 0.032 0.000 0.814 36 Q CB 1.979 30.755 28.738 0.063 0.000 1.425 36 Q HN 0.246 nan 8.270 nan 0.000 0.437 37 S N -0.712 115.006 115.700 0.031 0.000 2.576 37 S HA 0.207 4.677 4.470 0.000 0.000 0.276 37 S C 1.110 175.727 174.600 0.028 0.000 1.339 37 S CA 0.097 58.312 58.200 0.025 0.000 1.039 37 S CB 1.059 64.273 63.200 0.024 0.000 0.902 37 S HN 0.802 nan 8.310 nan 0.000 0.516 38 G N 2.548 111.359 108.800 0.019 0.000 2.446 38 G HA2 -0.108 3.852 3.960 0.000 0.000 0.217 38 G HA3 -0.108 3.852 3.960 0.000 0.000 0.217 38 G C -0.924 173.993 174.900 0.030 0.000 1.168 38 G CA 0.827 45.939 45.100 0.019 0.000 0.771 38 G HN 0.713 nan 8.290 nan 0.000 0.551 39 P HA 0.036 nan 4.420 nan 0.000 0.223 39 P C 1.773 179.098 177.300 0.040 0.000 1.151 39 P CA 1.192 64.310 63.100 0.029 0.000 0.787 39 P CB -0.108 31.605 31.700 0.020 0.000 0.788 40 T N -0.183 114.400 114.554 0.048 0.000 2.701 40 T HA -0.092 4.258 4.350 0.000 0.000 0.263 40 T C 1.910 176.673 174.700 0.104 0.000 1.040 40 T CA 1.361 63.498 62.100 0.061 0.000 1.147 40 T CB -1.091 67.818 68.868 0.069 0.000 0.865 40 T HN -0.129 nan 8.240 nan 0.000 0.426 41 V N 1.686 121.681 119.914 0.134 0.000 2.252 41 V HA -0.226 3.895 4.120 0.000 0.000 0.249 41 V C 2.757 178.952 176.094 0.168 0.000 1.056 41 V CA 2.100 64.525 62.300 0.208 0.000 1.022 41 V CB -0.955 30.923 31.823 0.091 0.000 0.641 41 V HN 0.449 nan 8.190 nan 0.000 0.445 42 S N -1.089 114.666 115.700 0.091 0.000 2.370 42 S HA -0.312 4.158 4.470 0.000 0.000 0.226 42 S C 1.983 176.617 174.600 0.057 0.000 1.033 42 S CA 1.826 60.065 58.200 0.065 0.000 1.011 42 S CB -0.355 62.869 63.200 0.040 0.000 0.852 42 S HN 0.646 nan 8.310 nan 0.000 0.457 43 Q N 0.127 119.955 119.800 0.046 0.000 2.030 43 Q HA -0.125 4.216 4.340 0.000 0.000 0.204 43 Q C 2.409 178.413 176.000 0.007 0.000 0.986 43 Q CA 1.841 57.657 55.803 0.022 0.000 0.843 43 Q CB -0.426 28.320 28.738 0.013 0.000 0.904 43 Q HN 0.476 nan 8.270 nan 0.000 0.420 44 T N 0.319 114.875 114.554 0.002 0.000 2.737 44 T HA -0.098 4.253 4.350 0.000 0.000 0.265 44 T C 1.956 176.634 174.700 -0.037 0.000 1.038 44 T CA 1.144 63.193 62.100 -0.085 0.000 1.144 44 T CB -0.217 68.483 68.868 -0.280 0.000 0.866 44 T HN 0.039 nan 8.240 nan 0.000 0.434 45 V N 1.755 121.723 119.914 0.090 0.000 2.568 45 V HA -0.204 3.916 4.120 0.000 0.000 0.253 45 V C 2.773 178.897 176.094 0.049 0.000 1.072 45 V CA 1.620 63.988 62.300 0.114 0.000 1.084 45 V CB -1.130 30.780 31.823 0.144 0.000 0.676 45 V HN 0.529 nan 8.190 nan 0.000 0.469 46 A N -0.447 122.392 122.820 0.031 0.000 1.898 46 A HA -0.219 4.101 4.320 0.000 0.000 0.216 46 A C 2.420 180.005 177.584 0.001 0.000 1.181 46 A CA 1.789 53.836 52.037 0.016 0.000 0.620 46 A CB -0.503 18.504 19.000 0.012 0.000 0.819 46 A HN 0.452 nan 8.150 nan 0.000 0.442 47 R N -1.139 119.351 120.500 -0.016 0.000 2.073 47 R HA -0.080 4.260 4.340 0.000 0.000 0.234 47 R C 2.277 178.562 176.300 -0.024 0.000 1.134 47 R CA 1.848 57.931 56.100 -0.028 0.000 0.952 47 R CB -0.329 29.939 30.300 -0.054 0.000 0.850 47 R HN 0.582 nan 8.270 nan 0.000 0.433 48 M N -0.286 119.299 119.600 -0.026 0.000 2.159 48 M HA -0.190 4.290 4.480 0.000 0.000 0.263 48 M C 2.140 178.445 176.300 0.009 0.000 1.063 48 M CA 1.610 56.904 55.300 -0.010 0.000 1.110 48 M CB -0.214 32.391 32.600 0.008 0.000 1.374 48 M HN 0.187 nan 8.290 nan 0.000 0.411 49 E N 0.635 120.844 120.200 0.015 0.000 2.106 49 E HA -0.219 4.131 4.350 0.000 0.000 0.192 49 E C 2.155 178.761 176.600 0.010 0.000 0.984 49 E CA 0.988 57.398 56.400 0.018 0.000 0.806 49 E CB 0.007 29.719 29.700 0.020 0.000 0.750 49 E HN 0.351 nan 8.360 nan 0.000 0.458 50 R N 0.398 120.900 120.500 0.004 0.000 2.092 50 R HA -0.116 4.224 4.340 0.000 0.000 0.231 50 R C 0.444 176.744 176.300 -0.001 0.000 1.119 50 R CA 1.667 57.767 56.100 0.001 0.000 0.970 50 R CB 0.001 30.299 30.300 -0.004 0.000 0.864 50 R HN 0.138 nan 8.270 nan 0.000 0.440 51 D N -0.128 120.270 120.400 -0.003 0.000 2.325 51 D HA 0.115 4.755 4.640 0.000 0.000 0.234 51 D C 0.474 176.776 176.300 0.003 0.000 1.122 51 D CA 0.761 54.759 54.000 -0.003 0.000 0.850 51 D CB 0.275 41.070 40.800 -0.009 0.000 0.921 51 D HN 0.478 nan 8.370 nan 0.000 0.513 52 G N 1.159 109.963 108.800 0.007 0.000 2.356 52 G HA2 -0.302 3.658 3.960 0.000 0.000 0.296 52 G HA3 -0.302 3.658 3.960 0.000 0.000 0.296 52 G C 0.817 175.726 174.900 0.016 0.000 1.022 52 G CA 0.234 45.341 45.100 0.011 0.000 0.961 52 G HN 0.444 nan 8.290 nan 0.000 0.510 53 L N -1.923 119.311 121.223 0.019 0.000 2.470 53 L HA 0.473 4.813 4.340 0.000 0.000 0.219 53 L C 1.136 178.029 176.870 0.038 0.000 1.071 53 L CA 0.416 55.272 54.840 0.027 0.000 0.850 53 L CB 0.611 42.685 42.059 0.025 0.000 1.040 53 L HN 0.304 nan 8.230 nan 0.000 0.475 54 V N -0.868 119.068 119.914 0.037 0.000 3.188 54 V HA 0.522 4.642 4.120 0.000 0.000 0.305 54 V C -1.502 174.612 176.094 0.034 0.000 1.232 54 V CA -0.621 61.704 62.300 0.043 0.000 1.043 54 V CB 3.051 34.910 31.823 0.059 0.000 1.068 54 V HN -0.331 nan 8.190 nan 0.000 0.439 55 V N 3.290 123.224 119.914 0.032 0.000 2.686 55 V HA 0.455 4.575 4.120 0.000 0.000 0.306 55 V C -0.572 175.537 176.094 0.025 0.000 1.065 55 V CA -0.681 61.635 62.300 0.025 0.000 0.894 55 V CB 2.056 33.891 31.823 0.021 0.000 1.004 55 V HN 0.602 nan 8.190 nan 0.000 0.424 56 V N 4.862 124.790 119.914 0.023 0.000 2.372 56 V HA 0.521 4.642 4.120 0.000 0.000 0.261 56 V C 1.000 177.103 176.094 0.015 0.000 1.055 56 V CA -0.037 62.275 62.300 0.021 0.000 0.930 56 V CB 0.882 32.718 31.823 0.022 0.000 1.031 56 V HN 1.057 nan 8.190 nan 0.000 0.479 57 A N 4.365 127.193 122.820 0.013 0.000 2.407 57 A HA 0.170 4.490 4.320 0.000 0.000 0.257 57 A C 1.642 179.231 177.584 0.008 0.000 1.131 57 A CA 0.536 52.579 52.037 0.010 0.000 0.803 57 A CB 0.003 19.008 19.000 0.008 0.000 1.083 57 A HN 0.713 nan 8.150 nan 0.000 0.512 58 S N -0.365 115.339 115.700 0.006 0.000 2.562 58 S HA -0.029 4.441 4.470 0.000 0.000 0.221 58 S C 0.641 175.243 174.600 0.004 0.000 0.975 58 S CA 0.860 59.063 58.200 0.005 0.000 0.918 58 S CB -0.353 62.850 63.200 0.004 0.000 0.772 58 S HN 0.765 nan 8.310 nan 0.000 0.531 59 D N -0.100 120.302 120.400 0.004 0.000 2.462 59 D HA 0.200 4.840 4.640 0.000 0.000 0.221 59 D C 0.609 176.910 176.300 0.002 0.000 1.173 59 D CA -0.211 53.790 54.000 0.002 0.000 0.831 59 D CB 0.002 40.802 40.800 0.000 0.000 1.001 59 D HN 0.176 nan 8.370 nan 0.000 0.499 60 R N -0.165 120.338 120.500 0.005 0.000 3.862 60 R HA -0.194 4.146 4.340 0.000 0.000 0.470 60 R C 0.504 176.807 176.300 0.006 0.000 0.879 60 R CA 1.267 57.370 56.100 0.006 0.000 1.508 60 R CB -2.288 28.015 30.300 0.004 0.000 2.170 60 R HN 0.441 nan 8.270 nan 0.000 0.496 61 S N 1.305 117.007 115.700 0.004 0.000 2.566 61 S HA 0.272 4.742 4.470 0.000 0.000 0.280 61 S C 0.460 175.066 174.600 0.009 0.000 1.343 61 S CA -0.314 57.887 58.200 0.002 0.000 1.036 61 S CB 0.740 63.940 63.200 0.000 0.000 0.866 61 S HN 0.276 nan 8.310 nan 0.000 0.526 62 L N 2.168 123.397 121.223 0.011 0.000 2.265 62 L HA 0.363 4.703 4.340 0.000 0.000 0.289 62 L C 0.124 177.008 176.870 0.024 0.000 1.033 62 L CA -0.553 54.300 54.840 0.021 0.000 0.814 62 L CB 1.107 43.182 42.059 0.028 0.000 1.203 62 L HN 0.607 nan 8.230 nan 0.000 0.423 63 Q N 4.593 124.408 119.800 0.025 0.000 2.360 63 Q HA 0.419 4.759 4.340 0.000 0.000 0.254 63 Q C -0.332 175.689 176.000 0.035 0.000 0.975 63 Q CA -0.172 55.647 55.803 0.026 0.000 0.912 63 Q CB 2.116 30.866 28.738 0.020 0.000 1.212 63 Q HN 0.613 nan 8.270 nan 0.000 0.452 64 M N 2.070 121.696 119.600 0.043 0.000 2.228 64 M HA 0.061 4.542 4.480 0.000 0.000 0.351 64 M C 0.730 177.056 176.300 0.043 0.000 1.233 64 M CA 0.182 55.513 55.300 0.052 0.000 1.129 64 M CB 0.580 33.223 32.600 0.071 0.000 1.604 64 M HN 0.512 nan 8.290 nan 0.000 0.457 65 T N 0.620 115.197 114.554 0.039 0.000 2.828 65 T HA 0.258 4.608 4.350 0.000 0.000 0.290 65 T C -2.081 172.640 174.700 0.034 0.000 1.019 65 T CA -1.606 60.513 62.100 0.032 0.000 1.031 65 T CB 0.429 69.312 68.868 0.026 0.000 1.001 65 T HN 0.404 nan 8.240 nan 0.000 0.531 66 P HA -0.055 nan 4.420 nan 0.000 0.218 66 P C 1.521 178.838 177.300 0.028 0.000 1.148 66 P CA 1.031 64.149 63.100 0.030 0.000 0.822 66 P CB -0.266 31.448 31.700 0.024 0.000 0.784 67 T N -1.175 113.394 114.554 0.024 0.000 2.737 67 T HA -0.073 4.277 4.350 0.000 0.000 0.265 67 T C 2.095 176.810 174.700 0.025 0.000 1.038 67 T CA 1.715 63.827 62.100 0.021 0.000 1.144 67 T CB -1.361 67.517 68.868 0.017 0.000 0.866 67 T HN 0.162 nan 8.240 nan 0.000 0.434 68 G N 1.167 109.986 108.800 0.031 0.000 2.422 68 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 68 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 68 G C 1.594 176.522 174.900 0.047 0.000 1.146 68 G CA 0.642 45.765 45.100 0.040 0.000 0.769 68 G HN 0.406 nan 8.290 nan 0.000 0.547 69 R N -0.192 120.340 120.500 0.053 0.000 2.120 69 R HA -0.061 4.279 4.340 0.000 0.000 0.234 69 R C 2.583 178.907 176.300 0.040 0.000 1.123 69 R CA 1.707 57.850 56.100 0.070 0.000 0.975 69 R CB -0.316 30.031 30.300 0.080 0.000 0.866 69 R HN 0.351 nan 8.270 nan 0.000 0.446 70 T N 1.839 116.408 114.554 0.024 0.000 2.668 70 T HA -0.141 4.209 4.350 0.000 0.000 0.262 70 T C 1.719 176.410 174.700 -0.015 0.000 1.045 70 T CA 1.717 63.820 62.100 0.006 0.000 1.152 70 T CB -0.213 68.660 68.868 0.009 0.000 0.864 70 T HN 0.366 nan 8.240 nan 0.000 0.419 71 L N 0.455 121.675 121.223 -0.005 0.000 2.291 71 L HA 0.287 4.627 4.340 0.000 0.000 0.214 71 L C 2.799 179.650 176.870 -0.032 0.000 1.120 71 L CA 0.993 55.827 54.840 -0.010 0.000 0.799 71 L CB -1.052 41.013 42.059 0.010 0.000 0.925 71 L HN 0.134 nan 8.230 nan 0.000 0.446 72 A N 1.333 124.135 122.820 -0.029 0.000 1.892 72 A HA -0.206 4.114 4.320 0.000 0.000 0.218 72 A C 2.385 179.821 177.584 -0.247 0.000 1.188 72 A CA 2.745 54.744 52.037 -0.063 0.000 0.631 72 A CB -1.271 17.740 19.000 0.019 0.000 0.822 72 A HN 0.528 nan 8.150 nan 0.000 0.447 73 T N 0.324 114.726 114.554 -0.253 0.000 2.737 73 T HA 0.029 4.379 4.350 0.000 0.000 0.265 73 T C 2.258 176.830 174.700 -0.213 0.000 1.038 73 T CA 1.616 63.506 62.100 -0.350 0.000 1.144 73 T CB -0.624 68.139 68.868 -0.175 0.000 0.866 73 T HN 0.631 nan 8.240 nan 0.000 0.434 74 A N 1.281 124.034 122.820 -0.111 0.000 1.917 74 A HA -0.114 4.206 4.320 0.000 0.000 0.219 74 A C 2.615 180.163 177.584 -0.061 0.000 1.182 74 A CA 1.754 53.752 52.037 -0.064 0.000 0.633 74 A CB -1.235 17.745 19.000 -0.033 0.000 0.819 74 A HN 0.355 nan 8.150 nan 0.000 0.448 75 V N -0.886 118.990 119.914 -0.064 0.000 2.295 75 V HA -0.309 3.812 4.120 0.000 0.000 0.246 75 V C 2.550 178.618 176.094 -0.044 0.000 1.049 75 V CA 2.379 64.651 62.300 -0.045 0.000 1.024 75 V CB -0.698 31.117 31.823 -0.013 0.000 0.648 75 V HN 0.603 nan 8.190 nan 0.000 0.447 76 M N -0.163 119.367 119.600 -0.118 0.000 2.106 76 M HA -0.192 4.288 4.480 0.000 0.000 0.259 76 M C 2.184 178.479 176.300 -0.008 0.000 1.068 76 M CA 1.904 57.145 55.300 -0.099 0.000 1.100 76 M CB -0.706 31.681 32.600 -0.355 0.000 1.351 76 M HN 0.165 nan 8.290 nan 0.000 0.404 77 R N -0.320 120.149 120.500 -0.052 0.000 2.070 77 R HA -0.158 4.182 4.340 0.000 0.000 0.233 77 R C 2.028 178.326 176.300 -0.004 0.000 1.137 77 R CA 2.006 58.094 56.100 -0.021 0.000 0.945 77 R CB -0.114 30.166 30.300 -0.033 0.000 0.845 77 R HN 0.365 nan 8.270 nan 0.000 0.430 78 K N -1.416 118.980 120.400 -0.006 0.000 2.097 78 K HA -0.194 4.126 4.320 0.000 0.000 0.205 78 K C 2.080 178.672 176.600 -0.013 0.000 1.050 78 K CA 1.592 57.876 56.287 -0.005 0.000 0.938 78 K CB -0.360 32.136 32.500 -0.006 0.000 0.718 78 K HN 0.334 nan 8.250 nan 0.000 0.442 79 H N 1.511 120.536 119.070 -0.075 0.000 2.319 79 H HA -0.072 4.484 4.556 0.000 0.000 0.299 79 H C 2.087 177.378 175.328 -0.061 0.000 1.092 79 H CA 1.870 57.864 56.048 -0.089 0.000 1.302 79 H CB 0.123 29.831 29.762 -0.090 0.000 1.373 79 H HN 0.007 nan 8.280 nan 0.000 0.497 80 R N -0.324 120.113 120.500 -0.106 0.000 2.073 80 R HA -0.079 4.261 4.340 0.000 0.000 0.234 80 R C 2.665 178.881 176.300 -0.139 0.000 1.134 80 R CA 1.526 57.556 56.100 -0.117 0.000 0.952 80 R CB -0.322 29.983 30.300 0.009 0.000 0.850 80 R HN 0.338 nan 8.270 nan 0.000 0.433 81 L N -0.198 120.973 121.223 -0.088 0.000 2.012 81 L HA -0.225 4.115 4.340 0.000 0.000 0.210 81 L C 2.593 179.402 176.870 -0.101 0.000 1.073 81 L CA 1.433 56.234 54.840 -0.066 0.000 0.748 81 L CB -0.561 41.482 42.059 -0.027 0.000 0.891 81 L HN 0.311 nan 8.230 nan 0.000 0.431 82 A N -0.373 122.365 122.820 -0.136 0.000 1.908 82 A HA -0.250 4.070 4.320 0.000 0.000 0.218 82 A C 2.144 179.543 177.584 -0.308 0.000 1.181 82 A CA 1.827 53.753 52.037 -0.186 0.000 0.627 82 A CB -0.488 18.403 19.000 -0.181 0.000 0.818 82 A HN 0.469 nan 8.150 nan 0.000 0.445 83 E N -0.972 119.021 120.200 -0.345 0.000 2.085 83 E HA -0.227 4.123 4.350 0.000 0.000 0.194 83 E C 2.341 178.826 176.600 -0.191 0.000 0.994 83 E CA 1.346 57.568 56.400 -0.296 0.000 0.801 83 E CB -0.122 29.406 29.700 -0.286 0.000 0.743 83 E HN 0.580 nan 8.360 nan 0.000 0.453 84 R N 0.796 121.209 120.500 -0.145 0.000 2.070 84 R HA -0.101 4.239 4.340 0.000 0.000 0.232 84 R C 2.502 178.745 176.300 -0.094 0.000 1.138 84 R CA 0.973 57.017 56.100 -0.094 0.000 0.936 84 R CB -0.505 29.756 30.300 -0.064 0.000 0.839 84 R HN 0.159 nan 8.270 nan 0.000 0.429 85 L N 0.997 122.165 121.223 -0.091 0.000 2.034 85 L HA -0.270 4.071 4.340 0.000 0.000 0.217 85 L C 1.975 178.780 176.870 -0.108 0.000 1.077 85 L CA 1.929 56.728 54.840 -0.068 0.000 0.769 85 L CB -0.564 41.477 42.059 -0.030 0.000 0.890 85 L HN 0.414 nan 8.230 nan 0.000 0.435 86 L N -1.199 119.901 121.223 -0.205 0.000 2.044 86 L HA -0.205 4.135 4.340 0.000 0.000 0.205 86 L C 2.552 179.332 176.870 -0.150 0.000 1.075 86 L CA 1.740 56.431 54.840 -0.247 0.000 0.747 86 L CB -0.794 41.028 42.059 -0.395 0.000 0.903 86 L HN 0.249 nan 8.230 nan 0.000 0.435 87 T N -0.986 113.490 114.554 -0.130 0.000 2.812 87 T HA -0.139 4.211 4.350 0.000 0.000 0.264 87 T C 1.349 176.013 174.700 -0.059 0.000 1.042 87 T CA 1.356 63.405 62.100 -0.085 0.000 1.140 87 T CB -0.009 68.814 68.868 -0.075 0.000 0.870 87 T HN 0.255 nan 8.240 nan 0.000 0.445 88 D N 0.720 121.087 120.400 -0.054 0.000 2.121 88 D HA 0.031 4.671 4.640 0.000 0.000 0.209 88 D C 2.083 178.367 176.300 -0.027 0.000 0.981 88 D CA 1.093 55.072 54.000 -0.035 0.000 0.875 88 D CB -0.476 40.306 40.800 -0.030 0.000 1.016 88 D HN 0.492 nan 8.370 nan 0.000 0.452 89 I N -0.890 119.666 120.570 -0.024 0.000 2.193 89 I HA -0.072 4.098 4.170 0.000 0.000 0.240 89 I C 2.166 178.278 176.117 -0.009 0.000 1.084 89 I CA 1.114 62.407 61.300 -0.011 0.000 1.365 89 I CB -0.314 37.685 38.000 -0.001 0.000 1.064 89 I HN -0.100 nan 8.210 nan 0.000 0.410 90 I N 1.844 122.405 120.570 -0.015 0.000 2.454 90 I HA -0.081 4.090 4.170 0.000 0.000 0.254 90 I C 1.750 177.857 176.117 -0.017 0.000 1.156 90 I CA 1.248 62.544 61.300 -0.008 0.000 1.433 90 I CB -1.074 36.919 38.000 -0.012 0.000 1.082 90 I HN 0.683 nan 8.210 nan 0.000 0.432 91 G N 2.155 110.936 108.800 -0.031 0.000 2.246 91 G HA2 -0.282 3.678 3.960 0.000 0.000 0.273 91 G HA3 -0.282 3.678 3.960 0.000 0.000 0.273 91 G C 0.064 174.945 174.900 -0.031 0.000 1.055 91 G CA 0.387 45.470 45.100 -0.028 0.000 0.851 91 G HN 0.356 nan 8.290 nan 0.000 0.500 92 L N -0.311 120.883 121.223 -0.048 0.000 2.466 92 L HA 0.705 5.045 4.340 0.000 0.000 0.257 92 L C 0.623 177.468 176.870 -0.042 0.000 1.189 92 L CA -0.532 54.281 54.840 -0.045 0.000 0.813 92 L CB 0.678 42.694 42.059 -0.072 0.000 1.118 92 L HN 0.174 nan 8.230 nan 0.000 0.471 93 D N 1.776 122.158 120.400 -0.030 0.000 2.458 93 D HA -0.078 4.562 4.640 0.000 0.000 0.243 93 D C 1.061 177.344 176.300 -0.029 0.000 1.146 93 D CA 0.501 54.487 54.000 -0.023 0.000 0.877 93 D CB 0.602 41.395 40.800 -0.013 0.000 1.176 93 D HN 0.632 nan 8.370 nan 0.000 0.461 94 I N 3.770 124.325 120.570 -0.025 0.000 2.567 94 I HA -0.217 3.953 4.170 0.000 0.000 0.257 94 I C 1.625 177.736 176.117 -0.011 0.000 1.184 94 I CA 0.821 62.107 61.300 -0.024 0.000 1.451 94 I CB -0.040 37.948 38.000 -0.020 0.000 1.089 94 I HN 0.406 nan 8.210 nan 0.000 0.441 95 N N 0.594 119.290 118.700 -0.007 0.000 2.512 95 N HA -0.110 4.630 4.740 0.000 0.000 0.183 95 N C 1.216 176.733 175.510 0.012 0.000 1.073 95 N CA 0.870 53.922 53.050 0.003 0.000 0.911 95 N CB 0.112 38.600 38.487 0.002 0.000 0.964 95 N HN 0.450 nan 8.380 nan 0.000 0.447 96 K N -0.598 119.802 120.400 -0.000 0.000 2.402 96 K HA 0.209 4.529 4.320 0.000 0.000 0.203 96 K C 1.637 178.219 176.600 -0.031 0.000 1.077 96 K CA -0.085 56.201 56.287 -0.003 0.000 1.051 96 K CB 0.795 33.289 32.500 -0.011 0.000 0.907 96 K HN -0.170 nan 8.250 nan 0.000 0.554 97 V N 0.926 120.814 119.914 -0.044 0.000 2.392 97 V HA -0.285 3.835 4.120 0.000 0.000 0.249 97 V C 2.094 178.138 176.094 -0.084 0.000 1.059 97 V CA 2.082 64.319 62.300 -0.104 0.000 1.051 97 V CB -0.497 31.270 31.823 -0.094 0.000 0.658 97 V HN 0.385 nan 8.190 nan 0.000 0.455 98 H N 0.743 119.778 119.070 -0.058 0.000 2.261 98 H HA -0.135 4.421 4.556 0.000 0.000 0.301 98 H C 2.114 177.470 175.328 0.047 0.000 1.067 98 H CA 2.047 58.110 56.048 0.025 0.000 1.297 98 H CB -0.279 29.523 29.762 0.066 0.000 1.377 98 H HN 0.357 nan 8.280 nan 0.000 0.492 99 D N -0.131 120.320 120.400 0.085 0.000 2.271 99 D HA -0.156 4.484 4.640 0.000 0.000 0.207 99 D C 1.946 178.242 176.300 -0.007 0.000 0.983 99 D CA 1.277 55.303 54.000 0.043 0.000 0.878 99 D CB -0.083 40.764 40.800 0.078 0.000 0.920 99 D HN 0.513 nan 8.370 nan 0.000 0.479 100 E N 0.626 120.774 120.200 -0.087 0.000 2.042 100 E HA 0.065 4.416 4.350 0.000 0.000 0.189 100 E C 2.003 178.430 176.600 -0.287 0.000 0.974 100 E CA 1.025 57.321 56.400 -0.173 0.000 0.806 100 E CB -0.247 29.249 29.700 -0.340 0.000 0.769 100 E HN 0.093 nan 8.360 nan 0.000 0.451 101 A N 0.924 123.519 122.820 -0.375 0.000 2.024 101 A HA -0.206 4.114 4.320 0.000 0.000 0.220 101 A C 1.969 179.530 177.584 -0.039 0.000 1.164 101 A CA 1.847 53.693 52.037 -0.320 0.000 0.643 101 A CB -0.781 17.921 19.000 -0.497 0.000 0.806 101 A HN 0.354 nan 8.150 nan 0.000 0.451 102 D N -0.528 119.842 120.400 -0.050 0.000 2.265 102 D HA -0.126 4.514 4.640 0.000 0.000 0.208 102 D C 2.110 178.507 176.300 0.161 0.000 0.977 102 D CA 1.022 55.030 54.000 0.013 0.000 0.871 102 D CB -0.065 40.709 40.800 -0.044 0.000 0.925 102 D HN 0.518 nan 8.370 nan 0.000 0.485 103 R N -1.319 119.311 120.500 0.216 0.000 2.123 103 R HA 0.011 4.351 4.340 0.000 0.000 0.209 103 R C 2.219 178.726 176.300 0.346 0.000 1.078 103 R CA 0.307 56.613 56.100 0.344 0.000 1.028 103 R CB -0.293 30.208 30.300 0.336 0.000 0.939 103 R HN 0.211 nan 8.270 nan 0.000 0.463 104 W N 2.723 124.003 121.300 -0.033 0.000 2.363 104 W HA -0.133 4.527 4.660 0.000 0.000 0.296 104 W C 1.977 178.413 176.519 -0.139 0.000 1.212 104 W CA 1.139 58.446 57.345 -0.062 0.000 1.260 104 W CB -0.722 28.698 29.460 -0.067 0.000 1.131 104 W HN 0.274 nan 8.180 nan 0.000 0.530 105 E N -0.777 119.406 120.200 -0.027 0.000 2.233 105 E HA -0.256 4.094 4.350 0.000 0.000 0.199 105 E C 1.105 177.500 176.600 -0.341 0.000 1.004 105 E CA 1.757 58.016 56.400 -0.235 0.000 0.819 105 E CB -0.902 28.587 29.700 -0.351 0.000 0.738 105 E HN 0.406 nan 8.360 nan 0.000 0.478 106 H N 0.205 119.327 119.070 0.086 0.000 2.529 106 H HA 0.169 4.725 4.556 0.000 0.000 0.277 106 H C 1.540 176.877 175.328 0.015 0.000 1.004 106 H CA 0.934 57.008 56.048 0.043 0.000 1.167 106 H CB 0.966 30.751 29.762 0.038 0.000 1.445 106 H HN 0.321 nan 8.280 nan 0.000 0.554 107 V N -4.173 115.767 119.914 0.044 0.000 3.392 107 V HA 0.263 4.383 4.120 0.000 0.000 0.285 107 V C 0.696 176.770 176.094 -0.033 0.000 1.582 107 V CA -0.274 62.020 62.300 -0.010 0.000 1.034 107 V CB 0.458 32.236 31.823 -0.075 0.000 0.846 107 V HN -0.017 nan 8.190 nan 0.000 0.431 108 M N 3.345 122.939 119.600 -0.009 0.000 2.219 108 M HA 0.372 4.852 4.480 0.000 0.000 0.353 108 M C 0.702 177.001 176.300 -0.003 0.000 1.304 108 M CA 0.564 55.865 55.300 0.002 0.000 1.115 108 M CB 1.358 33.981 32.600 0.038 0.000 1.664 108 M HN 0.714 nan 8.290 nan 0.000 0.459 109 S N 2.420 118.115 115.700 -0.008 0.000 2.693 109 S HA 0.227 4.697 4.470 0.000 0.000 0.276 109 S C 0.556 175.155 174.600 -0.002 0.000 1.192 109 S CA -0.816 57.380 58.200 -0.006 0.000 0.994 109 S CB 1.006 64.199 63.200 -0.011 0.000 1.012 109 S HN 0.679 nan 8.310 nan 0.000 0.550 110 D N 1.064 121.463 120.400 -0.002 0.000 2.178 110 D HA -0.071 4.569 4.640 0.000 0.000 0.201 110 D C 1.639 177.939 176.300 -0.001 0.000 0.980 110 D CA 1.440 55.440 54.000 -0.001 0.000 0.842 110 D CB -0.279 40.520 40.800 -0.002 0.000 0.948 110 D HN 0.719 nan 8.370 nan 0.000 0.472 111 E N 0.496 120.695 120.200 -0.002 0.000 2.047 111 E HA -0.087 4.263 4.350 0.000 0.000 0.191 111 E C 2.360 178.960 176.600 0.001 0.000 0.987 111 E CA 0.412 56.811 56.400 -0.002 0.000 0.799 111 E CB -0.233 29.464 29.700 -0.004 0.000 0.752 111 E HN 0.040 nan 8.360 nan 0.000 0.449 112 V N 1.445 121.359 119.914 0.000 0.000 2.490 112 V HA -0.261 3.859 4.120 0.000 0.000 0.250 112 V C 2.312 178.413 176.094 0.012 0.000 1.061 112 V CA 1.951 64.255 62.300 0.006 0.000 1.064 112 V CB -0.483 31.344 31.823 0.006 0.000 0.670 112 V HN 0.308 nan 8.190 nan 0.000 0.461 113 E N 0.682 120.888 120.200 0.009 0.000 2.007 113 E HA -0.275 4.076 4.350 0.000 0.000 0.194 113 E C 2.454 179.058 176.600 0.006 0.000 0.999 113 E CA 1.409 57.814 56.400 0.008 0.000 0.811 113 E CB -0.187 29.515 29.700 0.004 0.000 0.762 113 E HN 0.411 nan 8.360 nan 0.000 0.450 114 R N -0.097 120.405 120.500 0.004 0.000 2.198 114 R HA -0.195 4.146 4.340 0.000 0.000 0.258 114 R C 2.534 178.836 176.300 0.004 0.000 1.173 114 R CA 1.841 57.943 56.100 0.003 0.000 0.991 114 R CB 0.017 30.318 30.300 0.002 0.000 0.879 114 R HN 0.152 nan 8.270 nan 0.000 0.460 115 R N -0.799 119.704 120.500 0.005 0.000 2.074 115 R HA -0.010 4.331 4.340 0.000 0.000 0.218 115 R C 2.111 178.415 176.300 0.008 0.000 1.137 115 R CA 0.320 56.423 56.100 0.006 0.000 0.998 115 R CB -0.605 29.699 30.300 0.007 0.000 0.895 115 R HN 0.143 nan 8.270 nan 0.000 0.442 116 L N 1.497 122.727 121.223 0.011 0.000 2.103 116 L HA -0.196 4.144 4.340 0.000 0.000 0.215 116 L C 2.418 179.292 176.870 0.005 0.000 1.080 116 L CA 1.545 56.393 54.840 0.013 0.000 0.764 116 L CB -1.045 41.025 42.059 0.019 0.000 0.890 116 L HN 0.053 nan 8.230 nan 0.000 0.435 117 V N -1.507 118.409 119.914 0.004 0.000 2.548 117 V HA -0.242 3.879 4.120 0.000 0.000 0.249 117 V C 2.566 178.661 176.094 0.002 0.000 1.055 117 V CA 1.669 63.970 62.300 0.001 0.000 1.065 117 V CB -0.322 31.502 31.823 0.001 0.000 0.681 117 V HN 0.463 nan 8.190 nan 0.000 0.462 118 K N -0.010 120.392 120.400 0.003 0.000 2.097 118 K HA -0.051 4.269 4.320 0.000 0.000 0.205 118 K C 1.882 178.483 176.600 0.003 0.000 1.050 118 K CA 1.753 58.041 56.287 0.003 0.000 0.938 118 K CB -0.070 32.432 32.500 0.003 0.000 0.718 118 K HN 0.655 nan 8.250 nan 0.000 0.442 119 V N -1.332 118.584 119.914 0.004 0.000 3.647 119 V HA 0.220 4.340 4.120 0.000 0.000 0.279 119 V C 0.796 176.891 176.094 0.002 0.000 1.314 119 V CA 0.014 62.317 62.300 0.004 0.000 1.125 119 V CB -0.234 31.593 31.823 0.007 0.000 0.907 119 V HN 0.003 nan 8.190 nan 0.000 0.434 120 L N 0.000 121.223 121.223 -0.000 0.000 2.949 120 L HA 0.000 4.340 4.340 0.000 0.000 0.249 120 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 120 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502