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 2g43_1_A DATA FIRST_RESID 8 DATA SEQUENCE WDGEVRQVSK HAFSLKQLDN PARIPPCGWK CSKCDMRENL WLNLTDGSIL DATA SEQUENCE CGRRYFDGSG GNNHAVEHYR ETGYPLAVKL GTITPDGADV YSYDEDDMVL DATA SEQUENCE DPSLAEHLSH FGIDMLK 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 8 W HA 0.000 nan 4.660 nan 0.000 0.303 8 W C 0.000 176.523 176.519 0.006 0.000 1.175 8 W CA 0.000 57.346 57.345 0.002 0.000 1.226 8 W CB 0.000 29.461 29.460 0.002 0.000 1.126 9 D N -0.646 119.760 120.400 0.009 0.000 10.890 9 D HA 0.494 5.134 4.640 0.000 0.000 0.359 9 D C 1.684 177.991 176.300 0.011 0.000 3.118 9 D CA 1.656 55.662 54.000 0.011 0.000 2.613 9 D CB -1.229 39.577 40.800 0.009 0.000 1.178 9 D HN 3.085 nan 8.370 nan 0.000 0.941 10 G N -2.484 106.322 108.800 0.011 0.000 2.276 10 G HA2 0.670 4.630 3.960 0.000 0.000 0.177 10 G HA3 0.670 4.630 3.960 0.000 0.000 0.177 10 G C 0.129 175.036 174.900 0.012 0.000 1.017 10 G CA 1.536 46.642 45.100 0.010 0.000 0.750 10 G HN 2.521 nan 8.290 nan 0.000 0.506 11 E N -1.913 118.295 120.200 0.014 0.000 2.454 11 E HA 0.998 5.348 4.350 0.000 0.000 0.279 11 E C -0.573 176.036 176.600 0.015 0.000 1.029 11 E CA -0.133 56.277 56.400 0.016 0.000 0.831 11 E CB 1.286 nan 29.700 nan 0.000 1.405 11 E HN 1.836 nan 8.360 nan 0.000 0.463 12 V N 1.889 121.812 119.914 0.015 0.000 2.266 12 V HA 0.674 4.794 4.120 0.000 0.000 0.271 12 V C 0.148 176.251 176.094 0.015 0.000 1.032 12 V CA -0.701 61.607 62.300 0.013 0.000 0.806 12 V CB 0.240 32.069 31.823 0.009 0.000 1.052 12 V HN 0.594 nan 8.190 nan 0.000 0.449 13 R N 3.701 124.213 120.500 0.019 0.000 2.459 13 R HA 0.578 4.918 4.340 0.000 0.000 0.281 13 R C -0.301 176.006 176.300 0.013 0.000 1.050 13 R CA -0.657 55.456 56.100 0.021 0.000 1.055 13 R CB 1.149 31.468 30.300 0.032 0.000 1.045 13 R HN 0.792 nan 8.270 nan 0.000 0.495 14 Q N 0.838 120.643 119.800 0.008 0.000 2.382 14 Q HA 0.169 4.509 4.340 0.000 0.000 0.229 14 Q C -0.192 175.808 176.000 -0.000 0.000 1.006 14 Q CA -0.282 55.521 55.803 -0.000 0.000 0.916 14 Q CB 0.977 29.711 28.738 -0.008 0.000 1.235 14 Q HN 0.314 nan 8.270 nan 0.000 0.512 15 V N 1.444 121.355 119.914 -0.005 0.000 2.508 15 V HA 0.046 4.166 4.120 0.000 0.000 0.281 15 V C 0.742 176.828 176.094 -0.013 0.000 1.041 15 V CA -0.106 62.193 62.300 -0.002 0.000 1.016 15 V CB 1.206 33.026 31.823 -0.005 0.000 0.984 15 V HN 0.751 nan 8.190 nan 0.000 0.478 16 S N 3.998 119.698 115.700 -0.000 0.000 2.562 16 S HA 0.102 4.572 4.470 0.000 0.000 0.281 16 S C 1.309 175.876 174.600 -0.055 0.000 1.333 16 S CA -0.340 57.850 58.200 -0.016 0.000 1.052 16 S CB 0.465 63.693 63.200 0.046 0.000 0.884 16 S HN 0.884 nan 8.310 nan 0.000 0.506 17 K N 3.469 123.767 120.400 -0.170 0.000 2.442 17 K HA -0.044 4.276 4.320 0.000 0.000 0.198 17 K C 0.783 177.228 176.600 -0.257 0.000 1.042 17 K CA 1.152 57.300 56.287 -0.231 0.000 0.958 17 K CB -0.213 32.097 32.500 -0.316 0.000 0.766 17 K HN 0.700 nan 8.250 nan 0.000 0.474 18 H N 0.233 119.317 119.070 0.022 0.000 2.582 18 H HA 0.253 4.809 4.556 0.000 0.000 0.269 18 H C 2.158 177.521 175.328 0.057 0.000 0.962 18 H CA 0.643 56.711 56.048 0.033 0.000 1.230 18 H CB 0.268 30.048 29.762 0.031 0.000 1.445 18 H HN 0.352 nan 8.280 nan 0.000 0.528 19 A N 1.526 124.448 122.820 0.170 0.000 1.869 19 A HA -0.260 4.060 4.320 0.000 0.000 0.218 19 A C 2.752 180.463 177.584 0.212 0.000 1.203 19 A CA 2.704 54.864 52.037 0.204 0.000 0.638 19 A CB -1.734 17.341 19.000 0.125 0.000 0.831 19 A HN 0.337 nan 8.150 nan 0.000 0.450 20 F N -1.010 119.006 119.950 0.110 0.000 2.095 20 F HA 0.175 4.702 4.527 0.000 0.000 0.298 20 F C 2.692 178.552 175.800 0.100 0.000 1.104 20 F CA 2.250 60.300 58.000 0.083 0.000 1.232 20 F CB -1.284 37.739 39.000 0.039 0.000 0.987 20 F HN 0.611 nan 8.300 nan 0.000 0.475 21 S N -0.448 115.306 115.700 0.090 0.000 2.573 21 S HA 0.525 4.995 4.470 0.000 0.000 0.244 21 S C 0.414 175.049 174.600 0.058 0.000 0.984 21 S CA -0.286 57.956 58.200 0.070 0.000 1.001 21 S CB -0.732 62.502 63.200 0.056 0.000 0.788 21 S HN 0.528 nan 8.310 nan 0.000 0.456 22 L N 2.053 123.311 121.223 0.058 0.000 2.534 22 L HA 0.247 4.587 4.340 0.000 0.000 0.271 22 L C 0.249 177.032 176.870 -0.145 0.000 1.178 22 L CA 0.221 55.021 54.840 -0.068 0.000 0.907 22 L CB 0.478 42.389 42.059 -0.246 0.000 1.164 22 L HN 0.263 nan 8.230 nan 0.000 0.482 23 K N 4.784 125.099 120.400 -0.141 0.000 2.227 23 K HA 0.319 4.639 4.320 0.000 0.000 0.280 23 K C -0.885 175.554 176.600 -0.268 0.000 1.041 23 K CA -0.374 55.814 56.287 -0.165 0.000 0.905 23 K CB 0.572 33.010 32.500 -0.103 0.000 1.068 23 K HN 0.683 nan 8.250 nan 0.000 0.470 24 Q N 4.468 124.074 119.800 -0.325 0.000 2.333 24 Q HA 0.292 4.632 4.340 0.000 0.000 0.268 24 Q C -0.539 175.280 176.000 -0.300 0.000 1.007 24 Q CA -0.752 54.783 55.803 -0.446 0.000 0.810 24 Q CB 1.833 30.018 28.738 -0.923 0.000 1.264 24 Q HN 0.532 nan 8.270 nan 0.000 0.452 25 L N 1.691 122.824 121.223 -0.150 0.000 2.483 25 L HA 0.076 4.416 4.340 0.000 0.000 0.275 25 L C 0.233 177.156 176.870 0.087 0.000 1.220 25 L CA 0.006 54.832 54.840 -0.023 0.000 0.833 25 L CB 0.115 42.180 42.059 0.011 0.000 1.102 25 L HN 0.527 nan 8.230 nan 0.000 0.490 26 D N 1.024 121.461 120.400 0.062 0.000 2.360 26 D HA 0.065 4.705 4.640 0.000 0.000 0.242 26 D C 0.248 176.575 176.300 0.046 0.000 1.184 26 D CA 0.116 54.156 54.000 0.068 0.000 0.930 26 D CB 0.226 41.047 40.800 0.036 0.000 1.161 26 D HN 0.452 nan 8.370 nan 0.000 0.447 27 N N 0.312 119.015 118.700 0.005 0.000 2.727 27 N HA -0.105 4.635 4.740 0.000 0.000 0.251 27 N C -2.337 173.165 175.510 -0.013 0.000 1.040 27 N CA 0.205 53.249 53.050 -0.011 0.000 0.712 27 N CB -1.215 37.281 38.487 0.015 0.000 0.912 27 N HN 0.378 nan 8.380 nan 0.000 0.545 28 P HA 0.364 nan 4.420 nan 0.000 0.274 28 P C -0.091 177.222 177.300 0.021 0.000 1.231 28 P CA -0.306 62.758 63.100 -0.059 0.000 0.790 28 P CB 0.825 32.192 31.700 -0.554 0.000 0.951 29 A N 2.660 125.573 122.820 0.154 0.000 2.313 29 A HA 0.273 4.593 4.320 0.000 0.000 0.261 29 A C 0.461 178.134 177.584 0.149 0.000 1.090 29 A CA -0.556 51.554 52.037 0.123 0.000 0.807 29 A CB 0.100 19.171 19.000 0.119 0.000 1.055 29 A HN 0.623 nan 8.150 nan 0.000 0.492 30 R N 1.465 122.027 120.500 0.103 0.000 2.205 30 R HA 0.291 4.631 4.340 0.000 0.000 0.342 30 R C -0.945 175.435 176.300 0.133 0.000 1.058 30 R CA -0.499 55.667 56.100 0.111 0.000 0.904 30 R CB 0.017 30.358 30.300 0.068 0.000 1.089 30 R HN 0.570 nan 8.270 nan 0.000 0.471 31 I N 7.993 128.663 120.570 0.168 0.000 2.363 31 I HA 0.168 4.338 4.170 0.000 0.000 0.292 31 I C -1.536 174.717 176.117 0.227 0.000 1.075 31 I CA -2.569 58.833 61.300 0.171 0.000 1.333 31 I CB 0.489 38.535 38.000 0.077 0.000 1.415 31 I HN 0.481 nan 8.210 nan 0.000 0.502 32 P HA 0.137 nan 4.420 nan 0.000 0.270 32 P C -2.187 175.289 177.300 0.292 0.000 1.227 32 P CA -0.938 62.264 63.100 0.170 0.000 0.788 32 P CB 0.016 31.736 31.700 0.034 0.000 0.926 33 P HA 0.074 nan 4.420 nan 0.000 0.249 33 P C 0.040 177.277 177.300 -0.105 0.000 1.229 33 P CA 0.271 63.471 63.100 0.168 0.000 0.788 33 P CB -0.228 31.520 31.700 0.079 0.000 1.072 34 C N -5.387 113.509 119.300 -0.673 0.000 3.259 34 C HA 0.760 5.220 4.460 0.000 0.000 0.344 34 C C 0.908 175.114 174.990 -1.306 0.000 1.401 34 C CA -0.022 58.254 59.018 -1.237 0.000 1.219 34 C CB 0.719 28.132 27.740 -0.545 0.000 1.521 34 C HN 0.325 nan 8.230 nan 0.000 0.455 35 G N 0.453 108.640 108.800 -1.022 0.000 2.246 35 G HA2 -0.178 3.782 3.960 0.000 0.000 0.273 35 G HA3 -0.178 3.782 3.960 0.000 0.000 0.273 35 G C -0.023 174.639 174.900 -0.397 0.000 1.055 35 G CA 0.644 45.416 45.100 -0.548 0.000 0.851 35 G HN 0.937 nan 8.290 nan 0.000 0.500 36 W N -0.727 120.560 121.300 -0.022 0.000 2.141 36 W HA 0.714 5.374 4.660 -0.000 0.000 0.354 36 W C 0.700 177.211 176.519 -0.013 0.000 1.297 36 W CA -0.357 56.975 57.345 -0.021 0.000 1.380 36 W CB 0.774 30.215 29.460 -0.032 0.000 1.168 36 W HN 0.236 nan 8.180 nan 0.000 0.639 37 K N 0.410 120.955 120.400 0.242 0.000 2.542 37 K HA 0.275 4.595 4.320 0.000 0.000 0.259 37 K C -1.056 175.611 176.600 0.112 0.000 0.932 37 K CA -0.683 55.688 56.287 0.140 0.000 0.820 37 K CB 2.352 34.901 32.500 0.083 0.000 1.345 37 K HN 0.583 nan 8.250 nan 0.000 0.432 38 C N 3.254 122.613 119.300 0.098 0.000 2.634 38 C HA 0.062 4.523 4.460 0.000 0.000 0.418 38 C C 1.827 176.833 174.990 0.027 0.000 1.373 38 C CA 0.577 59.642 59.018 0.079 0.000 1.756 38 C CB -0.518 27.300 27.740 0.129 0.000 2.589 38 C HN 0.864 nan 8.230 nan 0.000 0.602 39 S N 3.254 118.946 115.700 -0.013 0.000 2.555 39 S HA -0.034 4.436 4.470 0.000 0.000 0.230 39 S C 1.181 175.723 174.600 -0.096 0.000 0.978 39 S CA 0.883 59.057 58.200 -0.044 0.000 0.934 39 S CB -0.218 62.949 63.200 -0.056 0.000 0.766 39 S HN 0.916 nan 8.310 nan 0.000 0.533 40 K N 0.021 120.319 120.400 -0.170 0.000 2.373 40 K HA 0.291 4.611 4.320 0.000 0.000 0.200 40 K C 0.490 176.944 176.600 -0.243 0.000 1.054 40 K CA 0.369 56.460 56.287 -0.327 0.000 1.065 40 K CB 0.939 33.008 32.500 -0.718 0.000 0.886 40 K HN 0.673 nan 8.250 nan 0.000 0.546 41 C N -2.063 117.208 119.300 -0.048 0.000 3.258 41 C HA 0.426 4.886 4.460 0.000 0.000 0.376 41 C C -0.233 174.797 174.990 0.066 0.000 1.869 41 C CA -0.843 58.220 59.018 0.076 0.000 1.189 41 C CB 0.883 28.780 27.740 0.262 0.000 2.230 41 C HN 0.100 nan 8.230 nan 0.000 0.432 42 D N 0.584 121.026 120.400 0.070 0.000 2.340 42 D HA 0.162 4.802 4.640 0.000 0.000 0.217 42 D C 0.431 176.768 176.300 0.062 0.000 1.081 42 D CA 0.440 54.472 54.000 0.054 0.000 0.842 42 D CB 0.103 40.927 40.800 0.039 0.000 0.934 42 D HN 0.528 nan 8.370 nan 0.000 0.511 43 M N 0.529 120.177 119.600 0.081 0.000 2.239 43 M HA 0.084 4.564 4.480 0.000 0.000 0.348 43 M C 1.171 177.524 176.300 0.089 0.000 1.239 43 M CA 0.377 55.726 55.300 0.081 0.000 1.114 43 M CB 1.091 33.746 32.600 0.091 0.000 1.641 43 M HN -0.337 nan 8.290 nan 0.000 0.453 44 R N 1.194 121.744 120.500 0.083 0.000 2.476 44 R HA 0.283 4.624 4.340 0.000 0.000 0.276 44 R C -0.418 175.954 176.300 0.120 0.000 0.941 44 R CA 0.234 56.394 56.100 0.100 0.000 1.088 44 R CB 0.282 30.620 30.300 0.063 0.000 1.216 44 R HN 0.628 nan 8.270 nan 0.000 0.533 45 E N 0.065 120.323 120.200 0.097 0.000 2.320 45 E HA 0.278 4.628 4.350 0.000 0.000 0.264 45 E C -0.537 176.110 176.600 0.078 0.000 0.923 45 E CA -0.781 55.671 56.400 0.087 0.000 0.796 45 E CB 1.008 30.748 29.700 0.066 0.000 1.262 45 E HN -0.110 nan 8.360 nan 0.000 0.428 46 N N 0.708 119.434 118.700 0.043 0.000 2.727 46 N HA -0.179 4.561 4.740 0.000 0.000 0.251 46 N C -1.635 173.931 175.510 0.093 0.000 1.040 46 N CA 0.451 53.536 53.050 0.058 0.000 0.712 46 N CB -1.086 37.486 38.487 0.142 0.000 0.912 46 N HN 0.456 nan 8.380 nan 0.000 0.545 47 L N -0.137 121.047 121.223 -0.066 0.000 2.322 47 L HA 0.612 4.952 4.340 0.000 0.000 0.279 47 L C -0.063 176.647 176.870 -0.267 0.000 1.036 47 L CA -0.812 54.014 54.840 -0.022 0.000 0.807 47 L CB 0.879 42.922 42.059 -0.027 0.000 1.226 47 L HN 0.120 nan 8.230 nan 0.000 0.433 48 W N 3.400 124.647 121.300 -0.090 0.000 2.656 48 W HA 0.498 5.158 4.660 -0.000 0.000 0.327 48 W C -0.724 175.724 176.519 -0.118 0.000 1.041 48 W CA -0.520 56.770 57.345 -0.091 0.000 1.229 48 W CB 1.572 31.039 29.460 0.011 0.000 1.397 48 W HN 0.123 nan 8.180 nan 0.000 0.479 49 L N 4.969 126.184 121.223 -0.012 0.000 2.257 49 L HA 0.385 4.725 4.340 0.000 0.000 0.290 49 L C 0.091 176.960 176.870 -0.001 0.000 1.044 49 L CA -0.225 54.538 54.840 -0.129 0.000 0.810 49 L CB 0.268 42.125 42.059 -0.337 0.000 1.193 49 L HN 0.396 nan 8.230 nan 0.000 0.425 50 N N 4.955 123.685 118.700 0.051 0.000 2.442 50 N HA 0.052 4.792 4.740 0.000 0.000 0.265 50 N C 0.899 176.459 175.510 0.084 0.000 1.138 50 N CA -0.006 53.143 53.050 0.165 0.000 0.956 50 N CB 0.890 39.553 38.487 0.293 0.000 1.067 50 N HN 0.833 nan 8.380 nan 0.000 0.474 51 L N 2.565 123.867 121.223 0.131 0.000 2.450 51 L HA -0.126 4.214 4.340 0.000 0.000 0.224 51 L C 1.806 178.807 176.870 0.217 0.000 1.149 51 L CA 0.809 55.773 54.840 0.208 0.000 0.816 51 L CB -0.261 41.878 42.059 0.135 0.000 0.932 51 L HN 0.548 nan 8.230 nan 0.000 0.449 52 T N -0.819 113.777 114.554 0.070 0.000 2.866 52 T HA -0.067 4.283 4.350 0.000 0.000 0.250 52 T C 1.259 175.940 174.700 -0.031 0.000 1.033 52 T CA 1.316 63.322 62.100 -0.156 0.000 1.145 52 T CB 0.002 68.512 68.868 -0.596 0.000 0.866 52 T HN 0.465 nan 8.240 nan 0.000 0.434 53 D N -0.211 120.239 120.400 0.083 0.000 2.433 53 D HA 0.252 4.892 4.640 0.000 0.000 0.211 53 D C 1.383 177.864 176.300 0.300 0.000 1.114 53 D CA 0.565 54.691 54.000 0.210 0.000 0.837 53 D CB -0.414 40.552 40.800 0.277 0.000 0.984 53 D HN 0.435 nan 8.370 nan 0.000 0.505 54 G N 0.899 109.839 108.800 0.233 0.000 2.155 54 G HA2 -0.310 3.650 3.960 0.000 0.000 0.257 54 G HA3 -0.310 3.650 3.960 0.000 0.000 0.257 54 G C 0.414 175.245 174.900 -0.115 0.000 0.983 54 G CA 0.595 45.606 45.100 -0.148 0.000 0.676 54 G HN 0.821 nan 8.290 nan 0.000 0.528 55 S N -0.583 115.103 115.700 -0.023 0.000 2.572 55 S HA 0.620 5.090 4.470 0.000 0.000 0.279 55 S C 0.235 174.777 174.600 -0.098 0.000 1.341 55 S CA -0.339 57.810 58.200 -0.086 0.000 1.043 55 S CB 1.705 64.763 63.200 -0.236 0.000 0.887 55 S HN 0.575 nan 8.310 nan 0.000 0.516 56 I N 2.642 123.160 120.570 -0.086 0.000 2.382 56 I HA 0.425 4.595 4.170 0.000 0.000 0.285 56 I C -0.779 175.333 176.117 -0.008 0.000 1.007 56 I CA -0.474 60.791 61.300 -0.058 0.000 1.142 56 I CB 0.912 38.878 38.000 -0.057 0.000 1.289 56 I HN 0.522 nan 8.210 nan 0.000 0.453 57 L N 5.649 126.907 121.223 0.059 0.000 2.393 57 L HA 0.548 4.888 4.340 0.000 0.000 0.260 57 L C -0.109 176.884 176.870 0.206 0.000 1.002 57 L CA -0.941 53.965 54.840 0.109 0.000 0.818 57 L CB 2.129 44.235 42.059 0.078 0.000 1.369 57 L HN 0.633 nan 8.230 nan 0.000 0.412 58 C N -0.202 119.224 119.300 0.211 0.000 2.689 58 C HA 0.634 5.094 4.460 0.000 0.000 0.409 58 C C 1.229 176.321 174.990 0.171 0.000 1.293 58 C CA -0.605 58.537 59.018 0.205 0.000 2.136 58 C CB -0.283 27.542 27.740 0.142 0.000 2.719 58 C HN 0.895 nan 8.230 nan 0.000 0.644 59 G N 1.729 110.661 108.800 0.220 0.000 2.699 59 G HA2 0.427 4.387 3.960 0.000 0.000 0.246 59 G HA3 0.427 4.387 3.960 0.000 0.000 0.246 59 G C 0.166 174.974 174.900 -0.153 0.000 1.219 59 G CA -0.764 44.357 45.100 0.035 0.000 0.866 59 G HN 1.200 nan 8.290 nan 0.000 0.572 60 R N -0.920 119.385 120.500 -0.325 0.000 2.738 60 R HA 0.420 4.760 4.340 0.000 0.000 0.268 60 R C 0.098 176.112 176.300 -0.477 0.000 1.062 60 R CA -0.641 55.225 56.100 -0.391 0.000 1.158 60 R CB 0.483 30.509 30.300 -0.456 0.000 1.046 60 R HN 0.350 nan 8.270 nan 0.000 0.493 61 R N 1.735 121.994 120.500 -0.402 0.000 2.221 61 R HA 0.177 4.517 4.340 0.000 0.000 0.327 61 R C -1.342 174.711 176.300 -0.413 0.000 1.033 61 R CA -0.279 55.618 56.100 -0.338 0.000 0.887 61 R CB 0.168 30.307 30.300 -0.269 0.000 1.057 61 R HN 0.609 nan 8.270 nan 0.000 0.455 62 Y N 3.477 123.709 120.300 -0.112 0.000 2.300 62 Y HA 0.142 4.692 4.550 -0.000 0.000 0.328 62 Y C 0.918 176.753 175.900 -0.109 0.000 1.270 62 Y CA -0.289 57.778 58.100 -0.054 0.000 1.352 62 Y CB 0.451 38.922 38.460 0.018 0.000 1.286 62 Y HN 0.601 nan 8.280 nan 0.000 0.536 63 F N 0.552 120.606 119.950 0.174 0.000 2.546 63 F HA -0.150 4.376 4.527 -0.000 0.000 0.298 63 F C 1.782 177.626 175.800 0.073 0.000 1.120 63 F CA 1.106 59.159 58.000 0.089 0.000 1.456 63 F CB -0.069 38.973 39.000 0.069 0.000 1.088 63 F HN 0.555 nan 8.300 nan 0.000 0.572 64 D N -1.228 119.300 120.400 0.213 0.000 2.339 64 D HA 0.128 4.768 4.640 0.000 0.000 0.217 64 D C 1.874 178.224 176.300 0.084 0.000 1.050 64 D CA 0.919 54.995 54.000 0.127 0.000 0.856 64 D CB -0.023 40.831 40.800 0.090 0.000 0.922 64 D HN 0.294 nan 8.370 nan 0.000 0.518 65 G N 0.275 109.116 108.800 0.069 0.000 2.213 65 G HA2 -0.296 3.664 3.960 0.000 0.000 0.236 65 G HA3 -0.296 3.664 3.960 0.000 0.000 0.236 65 G C 0.549 175.476 174.900 0.045 0.000 0.991 65 G CA 0.447 45.564 45.100 0.029 0.000 0.629 65 G HN 0.763 nan 8.290 nan 0.000 0.517 66 S N 0.004 115.766 115.700 0.103 0.000 2.652 66 S HA 0.835 5.305 4.470 0.000 0.000 0.267 66 S C 1.205 175.907 174.600 0.170 0.000 1.201 66 S CA 0.783 59.059 58.200 0.127 0.000 0.996 66 S CB 1.605 64.886 63.200 0.134 0.000 1.054 66 S HN 2.494 nan 8.310 nan 0.000 0.561 67 G N -0.681 108.228 108.800 0.182 0.000 2.660 67 G HA2 0.301 4.261 3.960 0.000 0.000 0.215 67 G HA3 0.301 4.261 3.960 0.000 0.000 0.215 67 G C 0.128 175.039 174.900 0.018 0.000 1.345 67 G CA -0.107 45.065 45.100 0.119 0.000 0.877 67 G HN 1.468 nan 8.290 nan 0.000 0.549 68 G N -1.345 107.432 108.800 -0.038 0.000 2.773 68 G HA2 0.493 4.453 3.960 0.000 0.000 0.186 68 G HA3 0.493 4.453 3.960 0.000 0.000 0.186 68 G C 0.519 175.343 174.900 -0.125 0.000 1.411 68 G CA 0.468 45.543 45.100 -0.042 0.000 1.054 68 G HN 0.814 nan 8.290 nan 0.000 0.579 69 N N 0.351 118.938 118.700 -0.187 0.000 2.275 69 N HA 0.086 4.826 4.740 0.000 0.000 0.236 69 N C 0.307 175.526 175.510 -0.485 0.000 1.154 69 N CA -0.111 52.728 53.050 -0.350 0.000 0.866 69 N CB 0.266 38.486 38.487 -0.445 0.000 1.093 69 N HN 0.655 nan 8.380 nan 0.000 0.515 70 N N -0.413 118.103 118.700 -0.307 0.000 2.778 70 N HA -0.237 4.503 4.740 0.000 0.000 0.249 70 N C 0.494 175.921 175.510 -0.139 0.000 1.069 70 N CA 0.570 53.483 53.050 -0.228 0.000 0.831 70 N CB -0.936 37.425 38.487 -0.211 0.000 1.142 70 N HN 0.538 nan 8.380 nan 0.000 0.573 71 H N -0.263 118.790 119.070 -0.029 0.000 2.387 71 H HA -0.012 4.544 4.556 -0.000 0.000 0.299 71 H C 2.236 177.567 175.328 0.004 0.000 1.090 71 H CA 1.330 57.372 56.048 -0.011 0.000 1.332 71 H CB 0.104 29.864 29.762 -0.004 0.000 1.386 71 H HN 0.464 nan 8.280 nan 0.000 0.516 72 A N 0.438 123.330 122.820 0.119 0.000 1.873 72 A HA -0.136 4.184 4.320 0.000 0.000 0.215 72 A C 2.508 180.063 177.584 -0.048 0.000 1.186 72 A CA 1.473 53.570 52.037 0.099 0.000 0.616 72 A CB -0.933 18.146 19.000 0.132 0.000 0.823 72 A HN 0.325 nan 8.150 nan 0.000 0.442 73 V N 0.314 120.164 119.914 -0.106 0.000 2.427 73 V HA -0.237 3.883 4.120 0.000 0.000 0.248 73 V C 2.164 178.190 176.094 -0.113 0.000 1.051 73 V CA 2.691 64.853 62.300 -0.230 0.000 1.048 73 V CB -0.624 31.161 31.823 -0.064 0.000 0.666 73 V HN 0.713 nan 8.190 nan 0.000 0.456 74 E N -0.798 119.384 120.200 -0.030 0.000 2.110 74 E HA -0.286 4.064 4.350 0.000 0.000 0.193 74 E C 2.086 178.680 176.600 -0.010 0.000 0.988 74 E CA 1.540 57.936 56.400 -0.007 0.000 0.804 74 E CB -0.249 29.481 29.700 0.049 0.000 0.745 74 E HN 0.842 nan 8.360 nan 0.000 0.458 75 H N -0.156 118.867 119.070 -0.078 0.000 2.353 75 H HA -0.189 4.367 4.556 -0.000 0.000 0.300 75 H C 1.874 177.110 175.328 -0.155 0.000 1.090 75 H CA 1.751 57.747 56.048 -0.087 0.000 1.327 75 H CB -0.276 29.469 29.762 -0.028 0.000 1.383 75 H HN 0.235 nan 8.280 nan 0.000 0.508 76 Y N 1.355 121.436 120.300 -0.365 0.000 2.181 76 Y HA -0.179 4.371 4.550 0.000 0.000 0.288 76 Y C 2.333 178.014 175.900 -0.365 0.000 1.146 76 Y CA 1.811 59.621 58.100 -0.484 0.000 1.164 76 Y CB -0.293 37.665 38.460 -0.835 0.000 0.982 76 Y HN 0.084 nan 8.280 nan 0.000 0.515 77 R N 0.270 120.500 120.500 -0.451 0.000 2.159 77 R HA -0.150 4.190 4.340 0.000 0.000 0.237 77 R C 1.976 178.021 176.300 -0.426 0.000 1.131 77 R CA 1.672 57.506 56.100 -0.443 0.000 0.982 77 R CB -0.194 29.991 30.300 -0.191 0.000 0.868 77 R HN 0.551 nan 8.270 nan 0.000 0.453 78 E N -0.835 119.124 120.200 -0.402 0.000 2.216 78 E HA -0.047 4.303 4.350 0.000 0.000 0.192 78 E C 1.730 178.043 176.600 -0.478 0.000 0.973 78 E CA 1.518 57.703 56.400 -0.358 0.000 0.851 78 E CB 0.390 29.938 29.700 -0.254 0.000 0.804 78 E HN 0.438 nan 8.360 nan 0.000 0.477 79 T N -3.280 110.860 114.554 -0.690 0.000 3.034 79 T HA 0.258 4.608 4.350 0.000 0.000 0.248 79 T C 1.661 175.842 174.700 -0.865 0.000 1.040 79 T CA 0.714 62.255 62.100 -0.931 0.000 1.107 79 T CB 0.651 68.639 68.868 -1.468 0.000 0.932 79 T HN 0.218 nan 8.240 nan 0.000 0.474 80 G N 0.967 109.328 108.800 -0.731 0.000 2.159 80 G HA2 -0.232 3.728 3.960 0.000 0.000 0.256 80 G HA3 -0.232 3.728 3.960 0.000 0.000 0.256 80 G C -0.255 174.629 174.900 -0.026 0.000 0.977 80 G CA 0.044 44.850 45.100 -0.491 0.000 0.652 80 G HN 0.579 nan 8.290 nan 0.000 0.531 81 Y N 1.095 121.387 120.300 -0.015 0.000 2.624 81 Y HA 0.283 4.833 4.550 0.000 0.000 0.354 81 Y C -0.191 175.846 175.900 0.229 0.000 1.051 81 Y CA -2.253 55.887 58.100 0.067 0.000 1.377 81 Y CB 0.538 39.031 38.460 0.054 0.000 1.168 81 Y HN 0.126 nan 8.280 nan 0.000 0.525 82 P HA -0.128 nan 4.420 nan 0.000 0.217 82 P C -0.005 177.344 177.300 0.080 0.000 1.150 82 P CA 1.237 64.386 63.100 0.080 0.000 0.832 82 P CB 0.842 32.316 31.700 -0.376 0.000 0.787 83 L N -0.196 121.081 121.223 0.089 0.000 2.309 83 L HA 0.661 5.001 4.340 0.000 0.000 0.282 83 L C 0.209 177.188 176.870 0.182 0.000 1.036 83 L CA -0.963 53.931 54.840 0.090 0.000 0.806 83 L CB 1.548 43.655 42.059 0.080 0.000 1.220 83 L HN -0.061 nan 8.230 nan 0.000 0.429 84 A N 2.815 125.754 122.820 0.199 0.000 2.486 84 A HA 0.697 5.017 4.320 0.000 0.000 0.300 84 A C -1.447 176.382 177.584 0.409 0.000 1.048 84 A CA -0.495 51.736 52.037 0.323 0.000 0.696 84 A CB 2.189 21.455 19.000 0.444 0.000 1.278 84 A HN 0.421 nan 8.150 nan 0.000 0.405 85 V N 1.885 121.959 119.914 0.267 0.000 2.513 85 V HA 0.553 4.673 4.120 0.000 0.000 0.299 85 V C 0.037 175.992 176.094 -0.231 0.000 1.035 85 V CA -0.782 61.570 62.300 0.087 0.000 0.889 85 V CB 1.558 33.378 31.823 -0.005 0.000 0.988 85 V HN 0.913 nan 8.190 nan 0.000 0.440 86 K N 6.032 126.022 120.400 -0.683 0.000 2.349 86 K HA 0.382 4.702 4.320 0.000 0.000 0.289 86 K C -0.524 175.656 176.600 -0.700 0.000 1.064 86 K CA -0.368 55.187 56.287 -1.221 0.000 0.947 86 K CB 0.381 32.014 32.500 -1.445 0.000 1.007 86 K HN 0.728 nan 8.250 nan 0.000 0.478 87 L N 3.640 124.417 121.223 -0.744 0.000 2.455 87 L HA 0.098 4.438 4.340 0.000 0.000 0.272 87 L C 1.322 177.891 176.870 -0.503 0.000 1.174 87 L CA 0.880 55.216 54.840 -0.840 0.000 0.869 87 L CB 0.666 41.811 42.059 -1.522 0.000 1.130 87 L HN 1.123 nan 8.230 nan 0.000 0.474 88 G N 1.414 110.078 108.800 -0.227 0.000 2.159 88 G HA2 -0.273 3.687 3.960 0.000 0.000 0.227 88 G HA3 -0.273 3.687 3.960 0.000 0.000 0.227 88 G C 0.575 175.455 174.900 -0.034 0.000 0.986 88 G CA 0.352 45.484 45.100 0.055 0.000 0.651 88 G HN 0.744 nan 8.290 nan 0.000 0.523 89 T N -1.730 112.756 114.554 -0.114 0.000 3.043 89 T HA 0.524 4.874 4.350 0.000 0.000 0.272 89 T C 0.885 175.549 174.700 -0.059 0.000 0.990 89 T CA 0.092 62.136 62.100 -0.093 0.000 0.897 89 T CB 0.107 68.883 68.868 -0.152 0.000 1.111 89 T HN 0.445 nan 8.240 nan 0.000 0.529 90 I N 4.235 124.775 120.570 -0.050 0.000 2.347 90 I HA 0.301 4.471 4.170 0.000 0.000 0.294 90 I C 0.714 176.839 176.117 0.012 0.000 1.090 90 I CA -0.279 61.010 61.300 -0.018 0.000 1.314 90 I CB 0.494 38.486 38.000 -0.013 0.000 1.423 90 I HN 0.306 nan 8.210 nan 0.000 0.503 91 T N 2.865 117.425 114.554 0.010 0.000 2.932 91 T HA 0.410 4.761 4.350 0.000 0.000 0.289 91 T C -2.025 172.686 174.700 0.018 0.000 1.039 91 T CA -2.205 59.904 62.100 0.016 0.000 1.024 91 T CB 2.062 70.936 68.868 0.011 0.000 1.090 91 T HN 0.173 nan 8.240 nan 0.000 0.496 92 P HA -0.078 nan 4.420 nan 0.000 0.221 92 P C 0.585 177.894 177.300 0.015 0.000 1.141 92 P CA 1.072 64.183 63.100 0.018 0.000 0.794 92 P CB 0.104 31.814 31.700 0.016 0.000 0.764 93 D N -2.159 118.248 120.400 0.012 0.000 2.379 93 D HA 0.188 4.829 4.640 0.000 0.000 0.218 93 D C 1.389 177.695 176.300 0.010 0.000 1.006 93 D CA 0.970 54.977 54.000 0.010 0.000 0.893 93 D CB 0.699 41.504 40.800 0.008 0.000 1.019 93 D HN 0.181 nan 8.370 nan 0.000 0.503 94 G N -0.201 108.605 108.800 0.011 0.000 2.435 94 G HA2 0.578 4.538 3.960 0.000 0.000 0.296 94 G HA3 0.578 4.538 3.960 0.000 0.000 0.296 94 G C -1.774 173.130 174.900 0.007 0.000 1.240 94 G CA 0.097 45.204 45.100 0.012 0.000 0.872 94 G HN 0.349 nan 8.290 nan 0.000 0.480 95 A N -1.160 121.664 122.820 0.006 0.000 2.515 95 A HA 0.628 4.948 4.320 0.000 0.000 0.292 95 A C -2.190 175.394 177.584 -0.001 0.000 1.065 95 A CA -0.533 51.496 52.037 -0.013 0.000 0.641 95 A CB 0.956 19.940 19.000 -0.027 0.000 1.306 95 A HN 0.495 nan 8.150 nan 0.000 0.441 96 D N 1.342 121.723 120.400 -0.032 0.000 2.339 96 D HA 0.441 5.081 4.640 0.000 0.000 0.241 96 D C -0.643 175.712 176.300 0.092 0.000 1.183 96 D CA 0.415 54.427 54.000 0.020 0.000 0.859 96 D CB 1.339 42.122 40.800 -0.028 0.000 1.067 96 D HN 0.261 nan 8.370 nan 0.000 0.484 97 V N 3.797 123.809 119.914 0.165 0.000 2.459 97 V HA 0.241 4.361 4.120 0.000 0.000 0.295 97 V C -0.555 175.707 176.094 0.280 0.000 1.029 97 V CA -0.849 61.584 62.300 0.222 0.000 0.874 97 V CB 1.356 33.262 31.823 0.137 0.000 0.985 97 V HN 0.370 nan 8.190 nan 0.000 0.438 98 Y N 3.221 123.608 120.300 0.144 0.000 2.429 98 Y HA 0.638 5.188 4.550 0.000 0.000 0.342 98 Y C 0.138 175.881 175.900 -0.262 0.000 1.004 98 Y CA -0.525 57.508 58.100 -0.112 0.000 1.075 98 Y CB 2.182 40.410 38.460 -0.385 0.000 1.214 98 Y HN 0.568 nan 8.280 nan 0.000 0.455 99 S N 5.336 120.461 115.700 -0.958 0.000 2.474 99 S HA 0.281 4.751 4.470 0.000 0.000 0.321 99 S C 0.019 173.938 174.600 -1.136 0.000 1.080 99 S CA -0.469 57.293 58.200 -0.731 0.000 1.106 99 S CB 0.152 63.168 63.200 -0.306 0.000 0.984 99 S HN 0.730 nan 8.310 nan 0.000 0.464 100 Y N 2.820 122.648 120.300 -0.786 0.000 2.242 100 Y HA -0.089 4.462 4.550 0.000 0.000 0.291 100 Y C 2.407 177.950 175.900 -0.594 0.000 1.137 100 Y CA 1.447 59.047 58.100 -0.833 0.000 1.181 100 Y CB -0.226 37.318 38.460 -1.526 0.000 0.989 100 Y HN 0.645 nan 8.280 nan 0.000 0.527 101 D N 0.594 120.839 120.400 -0.258 0.000 2.092 101 D HA -0.188 4.452 4.640 0.000 0.000 0.193 101 D C 1.166 177.465 176.300 -0.001 0.000 0.994 101 D CA 1.620 55.638 54.000 0.030 0.000 0.828 101 D CB 0.013 40.965 40.800 0.253 0.000 0.963 101 D HN 0.498 nan 8.370 nan 0.000 0.450 102 E N 0.099 120.255 120.200 -0.072 0.000 2.489 102 E HA -0.027 4.323 4.350 0.000 0.000 0.193 102 E C -0.041 176.477 176.600 -0.138 0.000 1.057 102 E CA 0.059 56.408 56.400 -0.084 0.000 0.866 102 E CB 0.141 29.790 29.700 -0.085 0.000 0.916 102 E HN 0.134 nan 8.360 nan 0.000 0.500 103 D N 1.761 122.016 120.400 -0.241 0.000 2.802 103 D HA -0.194 4.446 4.640 0.000 0.000 0.229 103 D C -1.282 174.955 176.300 -0.104 0.000 1.203 103 D CA 1.141 55.035 54.000 -0.178 0.000 0.712 103 D CB -0.863 39.941 40.800 0.006 0.000 0.973 103 D HN 0.223 nan 8.370 nan 0.000 0.407 104 D N -0.255 119.963 120.400 -0.304 0.000 2.728 104 D HA 0.192 4.832 4.640 0.000 0.000 0.249 104 D C -0.428 175.850 176.300 -0.037 0.000 1.225 104 D CA -0.655 53.331 54.000 -0.024 0.000 0.748 104 D CB 0.533 41.319 40.800 -0.023 0.000 1.326 104 D HN -0.076 nan 8.370 nan 0.000 0.426 105 M N 1.468 121.162 119.600 0.157 0.000 2.228 105 M HA 0.362 4.842 4.480 0.000 0.000 0.351 105 M C 0.310 176.646 176.300 0.060 0.000 1.233 105 M CA -0.330 55.072 55.300 0.169 0.000 1.129 105 M CB 0.163 32.867 32.600 0.174 0.000 1.604 105 M HN 0.352 nan 8.290 nan 0.000 0.457 106 V N 1.953 121.896 119.914 0.049 0.000 3.158 106 V HA 0.695 4.815 4.120 0.000 0.000 0.311 106 V C -1.099 175.021 176.094 0.043 0.000 1.181 106 V CA -1.185 61.129 62.300 0.025 0.000 1.054 106 V CB 2.724 34.544 31.823 -0.006 0.000 1.085 106 V HN 0.704 nan 8.190 nan 0.000 0.446 107 L N 2.219 123.461 121.223 0.032 0.000 2.322 107 L HA 0.687 5.027 4.340 0.000 0.000 0.281 107 L C -1.349 175.544 176.870 0.040 0.000 1.014 107 L CA 0.302 55.163 54.840 0.034 0.000 0.815 107 L CB 1.217 43.289 42.059 0.022 0.000 1.247 107 L HN 1.096 nan 8.230 nan 0.000 0.421 108 D N 6.971 127.400 120.400 0.049 0.000 2.464 108 D HA 0.385 5.025 4.640 0.000 0.000 0.243 108 D C -1.651 174.655 176.300 0.010 0.000 1.104 108 D CA -1.942 52.093 54.000 0.058 0.000 0.883 108 D CB 1.619 42.489 40.800 0.117 0.000 1.050 108 D HN 0.336 nan 8.370 nan 0.000 0.524 109 P HA -0.054 nan 4.420 nan 0.000 0.228 109 P C 0.348 177.599 177.300 -0.081 0.000 1.151 109 P CA 0.420 63.501 63.100 -0.031 0.000 0.770 109 P CB 0.420 32.107 31.700 -0.021 0.000 0.786 110 S N -0.754 114.852 115.700 -0.157 0.000 2.574 110 S HA 0.118 4.588 4.470 0.000 0.000 0.242 110 S C 1.315 175.642 174.600 -0.455 0.000 0.982 110 S CA -0.436 57.557 58.200 -0.345 0.000 0.977 110 S CB -0.495 62.389 63.200 -0.527 0.000 0.814 110 S HN -0.015 nan 8.310 nan 0.000 0.464 111 L N 2.789 123.909 121.223 -0.171 0.000 2.012 111 L HA -0.096 4.244 4.340 0.000 0.000 0.210 111 L C 2.372 179.239 176.870 -0.006 0.000 1.073 111 L CA 2.143 56.965 54.840 -0.030 0.000 0.748 111 L CB -1.015 41.063 42.059 0.031 0.000 0.891 111 L HN 0.348 nan 8.230 nan 0.000 0.431 112 A N -0.773 122.030 122.820 -0.029 0.000 1.873 112 A HA -0.343 3.977 4.320 0.000 0.000 0.218 112 A C 2.342 179.935 177.584 0.015 0.000 1.193 112 A CA 2.215 54.254 52.037 0.003 0.000 0.629 112 A CB -0.914 18.080 19.000 -0.010 0.000 0.826 112 A HN 0.640 nan 8.150 nan 0.000 0.447 113 E N -1.003 119.171 120.200 -0.044 0.000 2.031 113 E HA -0.252 4.098 4.350 0.000 0.000 0.193 113 E C 1.828 178.490 176.600 0.103 0.000 0.994 113 E CA 1.373 57.767 56.400 -0.010 0.000 0.800 113 E CB -0.305 29.348 29.700 -0.080 0.000 0.752 113 E HN 0.857 nan 8.360 nan 0.000 0.447 114 H N -0.186 118.916 119.070 0.054 0.000 2.422 114 H HA -0.106 4.451 4.556 0.001 0.000 0.298 114 H C 2.199 177.647 175.328 0.200 0.000 1.098 114 H CA 0.971 57.069 56.048 0.083 0.000 1.315 114 H CB 0.137 29.954 29.762 0.091 0.000 1.382 114 H HN 0.213 nan 8.280 nan 0.000 0.523 115 L N -0.616 120.790 121.223 0.304 0.000 2.162 115 L HA -0.103 4.237 4.340 0.000 0.000 0.205 115 L C 2.702 179.728 176.870 0.261 0.000 1.086 115 L CA 0.451 55.482 54.840 0.318 0.000 0.778 115 L CB -0.197 41.976 42.059 0.191 0.000 0.928 115 L HN 0.193 nan 8.230 nan 0.000 0.446 116 S N -0.597 115.202 115.700 0.164 0.000 2.400 116 S HA -0.299 4.171 4.470 0.000 0.000 0.232 116 S C 2.036 176.679 174.600 0.072 0.000 1.025 116 S CA 1.555 59.817 58.200 0.105 0.000 0.993 116 S CB -0.310 62.933 63.200 0.070 0.000 0.808 116 S HN 0.575 nan 8.310 nan 0.000 0.478 117 H N -0.111 118.918 119.070 -0.068 0.000 2.426 117 H HA -0.075 4.481 4.556 -0.000 0.000 0.298 117 H C 0.905 175.994 175.328 -0.400 0.000 1.107 117 H CA 2.176 58.050 56.048 -0.290 0.000 1.298 117 H CB -0.384 29.085 29.762 -0.490 0.000 1.377 117 H HN 0.552 nan 8.280 nan 0.000 0.519 118 F N -0.821 119.133 119.950 0.008 0.000 2.660 118 F HA 0.293 4.820 4.527 -0.000 0.000 0.302 118 F C 1.776 177.567 175.800 -0.014 0.000 1.103 118 F CA 0.457 58.430 58.000 -0.046 0.000 1.340 118 F CB 0.399 39.415 39.000 0.027 0.000 1.048 118 F HN 0.336 nan 8.300 nan 0.000 0.551 119 G N 1.310 110.171 108.800 0.101 0.000 2.160 119 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 119 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 119 G C 0.062 175.030 174.900 0.114 0.000 1.022 119 G CA -0.261 44.889 45.100 0.083 0.000 0.741 119 G HN 0.352 nan 8.290 nan 0.000 0.508 120 I N 1.596 122.254 120.570 0.147 0.000 2.337 120 I HA 0.435 4.605 4.170 0.000 0.000 0.285 120 I C 0.671 176.849 176.117 0.102 0.000 1.041 120 I CA 0.196 61.577 61.300 0.134 0.000 1.199 120 I CB 0.833 38.927 38.000 0.157 0.000 1.370 120 I HN 0.284 nan 8.210 nan 0.000 0.470 121 D N 7.041 127.489 120.400 0.079 0.000 2.316 121 D HA 0.326 4.966 4.640 0.000 0.000 0.245 121 D C 0.761 177.094 176.300 0.056 0.000 1.171 121 D CA -0.524 53.511 54.000 0.060 0.000 0.856 121 D CB 1.025 41.852 40.800 0.046 0.000 1.090 121 D HN 0.587 nan 8.370 nan 0.000 0.476 122 M N 1.587 121.217 119.600 0.050 0.000 2.843 122 M HA 0.110 4.590 4.480 0.000 0.000 0.201 122 M C 0.080 176.400 176.300 0.034 0.000 1.148 122 M CA 0.622 55.947 55.300 0.043 0.000 1.054 122 M CB -0.493 32.129 32.600 0.036 0.000 1.810 122 M HN 0.492 nan 8.290 nan 0.000 0.464 123 L N 0.429 121.672 121.223 0.035 0.000 3.059 123 L HA 0.261 4.601 4.340 0.000 0.000 0.298 123 L C 0.902 177.790 176.870 0.030 0.000 1.304 123 L CA -0.611 54.245 54.840 0.028 0.000 0.855 123 L CB -0.239 41.834 42.059 0.023 0.000 1.266 123 L HN 0.221 nan 8.230 nan 0.000 0.572 124 K N 0.000 120.422 120.400 0.037 0.000 2.780 124 K HA 0.000 4.320 4.320 0.000 0.000 0.191 124 K CA 0.000 56.313 56.287 0.043 0.000 0.838 124 K CB 0.000 32.529 32.500 0.049 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543