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 2jdy_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSNTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 T N 2.964 117.497 114.554 -0.034 0.000 2.928 2 T HA 0.422 4.767 4.350 -0.008 0.000 0.305 2 T C -0.130 174.526 174.700 -0.074 0.000 1.035 2 T CA 0.402 62.471 62.100 -0.052 0.000 1.145 2 T CB 0.141 68.971 68.868 -0.063 0.000 0.963 2 T HN 0.514 nan 8.240 nan 0.000 0.545 3 Q N 0.694 120.446 119.800 -0.080 0.000 2.451 3 Q HA 0.538 4.873 4.340 -0.008 0.000 0.281 3 Q C 0.928 176.830 176.000 -0.164 0.000 1.099 3 Q CA -0.446 55.296 55.803 -0.102 0.000 0.806 3 Q CB 2.041 30.762 28.738 -0.027 0.000 1.419 3 Q HN 0.974 nan 8.270 nan 0.000 0.427 4 G N 0.082 108.716 108.800 -0.278 0.000 2.148 4 G HA2 -0.227 3.728 3.960 -0.008 0.000 0.254 4 G HA3 -0.227 3.728 3.960 -0.008 0.000 0.254 4 G C -0.219 174.310 174.900 -0.618 0.000 0.981 4 G CA 0.311 45.218 45.100 -0.321 0.000 0.670 4 G HN 0.324 nan 8.290 nan 0.000 0.528 5 V N 0.521 119.950 119.914 -0.807 0.000 2.459 5 V HA 0.822 4.937 4.120 -0.008 0.000 0.295 5 V C -0.390 175.203 176.094 -0.834 0.000 1.029 5 V CA -0.699 61.234 62.300 -0.610 0.000 0.874 5 V CB 1.333 32.987 31.823 -0.282 0.000 0.985 5 V HN 0.241 nan 8.190 nan 0.000 0.438 6 F N 1.015 120.951 119.950 -0.024 0.000 2.556 6 F HA 0.515 5.034 4.527 -0.014 0.000 0.314 6 F C 0.439 176.190 175.800 -0.083 0.000 1.106 6 F CA -0.739 57.246 58.000 -0.025 0.000 0.911 6 F CB 2.118 41.112 39.000 -0.011 0.000 1.190 6 F HN 0.256 nan 8.300 nan 0.000 0.448 7 T N 4.677 119.305 114.554 0.124 0.000 2.762 7 T HA 0.512 4.857 4.350 -0.008 0.000 0.303 7 T C -0.172 174.502 174.700 -0.043 0.000 0.977 7 T CA -0.319 61.789 62.100 0.014 0.000 0.961 7 T CB 0.048 68.930 68.868 0.023 0.000 0.944 7 T HN 0.155 nan 8.240 nan 0.000 0.481 8 L N 5.734 126.818 121.223 -0.232 0.000 2.416 8 L HA 0.485 4.820 4.340 -0.008 0.000 0.262 8 L C -1.796 174.916 176.870 -0.263 0.000 1.093 8 L CA -2.258 52.301 54.840 -0.468 0.000 0.801 8 L CB -0.045 41.468 42.059 -0.911 0.000 1.191 8 L HN 0.352 nan 8.230 nan 0.000 0.459 9 P HA 0.106 nan 4.420 nan 0.000 0.266 9 P C -0.961 176.261 177.300 -0.129 0.000 1.195 9 P CA -0.420 62.616 63.100 -0.107 0.000 0.768 9 P CB 0.378 32.054 31.700 -0.039 0.000 0.838 10 A N 3.078 125.856 122.820 -0.069 0.000 2.483 10 A HA 0.087 4.402 4.320 -0.008 0.000 0.238 10 A C 0.791 178.349 177.584 -0.043 0.000 1.070 10 A CA -0.132 51.873 52.037 -0.054 0.000 0.770 10 A CB -0.745 18.238 19.000 -0.030 0.000 1.008 10 A HN 0.719 nan 8.150 nan 0.000 0.497 11 N N 0.084 118.767 118.700 -0.029 0.000 2.714 11 N HA -0.129 4.606 4.740 -0.008 0.000 0.253 11 N C -0.604 174.899 175.510 -0.012 0.000 1.024 11 N CA 1.613 54.656 53.050 -0.012 0.000 0.726 11 N CB -1.272 37.211 38.487 -0.007 0.000 0.908 11 N HN 0.707 nan 8.380 nan 0.000 0.542 12 T N 0.689 115.230 114.554 -0.022 0.000 2.824 12 T HA 0.369 4.714 4.350 -0.008 0.000 0.282 12 T C 0.613 175.345 174.700 0.054 0.000 0.993 12 T CA -0.690 61.397 62.100 -0.021 0.000 0.967 12 T CB 1.844 70.630 68.868 -0.138 0.000 0.960 12 T HN 0.083 nan 8.240 nan 0.000 0.441 13 R N 2.128 122.663 120.500 0.058 0.000 2.491 13 R HA 0.536 4.871 4.340 -0.008 0.000 0.283 13 R C -0.483 175.920 176.300 0.171 0.000 1.072 13 R CA -0.164 55.966 56.100 0.050 0.000 1.048 13 R CB 0.223 30.535 30.300 0.020 0.000 0.983 13 R HN 0.647 nan 8.270 nan 0.000 0.450 14 F N -1.698 118.248 119.950 -0.006 0.000 2.631 14 F HA 0.654 5.177 4.527 -0.006 0.000 0.308 14 F C -0.215 175.625 175.800 0.066 0.000 1.097 14 F CA -1.413 56.621 58.000 0.056 0.000 0.952 14 F CB 1.090 40.089 39.000 -0.001 0.000 1.307 14 F HN 0.488 nan 8.300 nan 0.000 0.450 15 G N 0.920 109.857 108.800 0.228 0.000 2.400 15 G HA2 0.553 4.508 3.960 -0.008 0.000 0.301 15 G HA3 0.553 4.508 3.960 -0.008 0.000 0.301 15 G C -1.791 173.273 174.900 0.274 0.000 1.154 15 G CA -0.953 44.219 45.100 0.120 0.000 0.852 15 G HN 1.044 nan 8.290 nan 0.000 0.511 16 V N 1.400 121.427 119.914 0.188 0.000 2.577 16 V HA 0.810 4.925 4.120 -0.008 0.000 0.303 16 V C -0.607 175.565 176.094 0.129 0.000 1.042 16 V CA -0.368 62.096 62.300 0.274 0.000 0.872 16 V CB 2.213 34.286 31.823 0.415 0.000 0.998 16 V HN 0.842 nan 8.190 nan 0.000 0.423 17 T N 5.953 120.540 114.554 0.055 0.000 2.921 17 T HA 0.800 5.145 4.350 -0.008 0.000 0.297 17 T C -0.595 173.943 174.700 -0.269 0.000 1.013 17 T CA -0.071 61.894 62.100 -0.225 0.000 0.990 17 T CB 1.596 70.335 68.868 -0.215 0.000 1.023 17 T HN 1.144 nan 8.240 nan 0.000 0.447 18 A N 2.912 125.434 122.820 -0.496 0.000 2.342 18 A HA 0.906 5.221 4.320 -0.008 0.000 0.323 18 A C -1.262 176.030 177.584 -0.487 0.000 1.125 18 A CA -0.633 51.245 52.037 -0.266 0.000 0.785 18 A CB 0.612 19.612 19.000 -0.001 0.000 1.221 18 A HN 0.686 nan 8.150 nan 0.000 0.463 19 F N 0.869 120.827 119.950 0.012 0.000 2.522 19 F HA 0.721 5.243 4.527 -0.008 0.000 0.324 19 F C 0.602 176.416 175.800 0.023 0.000 1.077 19 F CA -0.423 57.581 58.000 0.005 0.000 0.944 19 F CB 2.417 41.424 39.000 0.012 0.000 1.175 19 F HN 0.699 nan 8.300 nan 0.000 0.468 20 A N 1.890 124.826 122.820 0.194 0.000 2.355 20 A HA 0.712 5.027 4.320 -0.008 0.000 0.317 20 A C -0.848 176.798 177.584 0.104 0.000 1.094 20 A CA -0.663 51.447 52.037 0.123 0.000 0.764 20 A CB 0.829 19.875 19.000 0.077 0.000 1.230 20 A HN 0.786 nan 8.150 nan 0.000 0.448 21 N N 1.224 119.970 118.700 0.076 0.000 2.726 21 N HA 0.321 5.056 4.740 -0.008 0.000 0.253 21 N C -1.302 174.225 175.510 0.029 0.000 1.530 21 N CA 0.036 53.115 53.050 0.049 0.000 0.772 21 N CB 1.431 39.943 38.487 0.041 0.000 1.220 21 N HN 0.613 nan 8.380 nan 0.000 0.508 22 S N -0.589 115.126 115.700 0.026 0.000 2.567 22 S HA 0.209 4.674 4.470 -0.008 0.000 0.270 22 S C 0.828 175.436 174.600 0.013 0.000 1.152 22 S CA -0.346 57.862 58.200 0.013 0.000 0.835 22 S CB 0.956 64.162 63.200 0.010 0.000 1.115 22 S HN 0.250 nan 8.310 nan 0.000 0.459 23 S N 2.254 117.958 115.700 0.007 0.000 2.481 23 S HA 0.089 4.554 4.470 -0.008 0.000 0.231 23 S C 0.459 175.064 174.600 0.009 0.000 0.996 23 S CA 0.313 58.518 58.200 0.007 0.000 0.942 23 S CB -0.549 62.653 63.200 0.004 0.000 0.768 23 S HN 0.619 nan 8.310 nan 0.000 0.520 24 N N 2.287 120.991 118.700 0.008 0.000 2.498 24 N HA 0.249 4.984 4.740 -0.008 0.000 0.287 24 N C -0.815 174.706 175.510 0.017 0.000 1.097 24 N CA -0.001 53.054 53.050 0.010 0.000 0.973 24 N CB 1.174 39.664 38.487 0.005 0.000 1.153 24 N HN 0.135 nan 8.380 nan 0.000 0.472 25 T N 2.725 117.290 114.554 0.018 0.000 2.871 25 T HA 0.009 4.354 4.350 -0.008 0.000 0.296 25 T C 0.396 175.114 174.700 0.030 0.000 0.998 25 T CA -0.017 62.098 62.100 0.025 0.000 1.162 25 T CB 0.216 69.098 68.868 0.023 0.000 0.947 25 T HN 0.152 nan 8.240 nan 0.000 0.536 26 Q N 2.538 122.363 119.800 0.041 0.000 2.241 26 Q HA 0.378 4.713 4.340 -0.008 0.000 0.254 26 Q C -0.227 175.810 176.000 0.062 0.000 0.917 26 Q CA -0.278 55.556 55.803 0.052 0.000 0.919 26 Q CB 1.607 30.384 28.738 0.067 0.000 1.237 26 Q HN 0.559 nan 8.270 nan 0.000 0.434 27 T N 1.557 116.145 114.554 0.057 0.000 2.786 27 T HA 0.472 4.817 4.350 -0.008 0.000 0.283 27 T C -0.255 174.485 174.700 0.067 0.000 0.992 27 T CA -0.489 61.645 62.100 0.057 0.000 0.954 27 T CB 1.121 70.007 68.868 0.030 0.000 0.934 27 T HN 0.221 nan 8.240 nan 0.000 0.440 28 V N 4.880 124.848 119.914 0.090 0.000 2.409 28 V HA 0.466 4.581 4.120 -0.008 0.000 0.291 28 V C -0.382 175.702 176.094 -0.017 0.000 1.020 28 V CA -1.012 61.348 62.300 0.099 0.000 0.848 28 V CB 1.426 33.392 31.823 0.239 0.000 0.990 28 V HN 0.760 nan 8.190 nan 0.000 0.430 29 N N 3.259 121.949 118.700 -0.017 0.000 2.372 29 N HA 0.597 5.332 4.740 -0.008 0.000 0.291 29 N C -0.925 174.567 175.510 -0.030 0.000 1.024 29 N CA -0.343 52.663 53.050 -0.073 0.000 0.873 29 N CB 2.487 40.949 38.487 -0.042 0.000 1.206 29 N HN 0.379 nan 8.380 nan 0.000 0.486 30 V N 3.023 122.898 119.914 -0.066 0.000 2.378 30 V HA 0.430 4.545 4.120 -0.008 0.000 0.288 30 V C -0.317 175.797 176.094 0.032 0.000 1.016 30 V CA -0.735 61.584 62.300 0.032 0.000 0.840 30 V CB 1.180 33.046 31.823 0.072 0.000 0.994 30 V HN 0.402 nan 8.190 nan 0.000 0.431 31 L N 5.666 126.922 121.223 0.056 0.000 2.317 31 L HA 0.685 5.020 4.340 -0.008 0.000 0.281 31 L C -0.229 176.681 176.870 0.068 0.000 1.024 31 L CA -0.268 54.596 54.840 0.040 0.000 0.810 31 L CB 1.950 44.019 42.059 0.018 0.000 1.240 31 L HN 0.385 nan 8.230 nan 0.000 0.427 32 V N 2.888 122.839 119.914 0.062 0.000 2.487 32 V HA 0.392 4.507 4.120 -0.008 0.000 0.298 32 V C 0.247 176.359 176.094 0.031 0.000 1.028 32 V CA -0.773 61.569 62.300 0.069 0.000 0.860 32 V CB 1.468 33.363 31.823 0.121 0.000 0.991 32 V HN 0.841 nan 8.190 nan 0.000 0.427 33 N N 4.685 123.394 118.700 0.014 0.000 2.727 33 N HA -0.218 4.517 4.740 -0.008 0.000 0.249 33 N C 0.674 176.184 175.510 0.000 0.000 1.048 33 N CA 1.121 54.172 53.050 0.002 0.000 0.714 33 N CB -0.936 37.553 38.487 0.003 0.000 0.959 33 N HN 0.917 nan 8.380 nan 0.000 0.544 34 N N -1.959 116.741 118.700 -0.000 0.000 2.800 34 N HA -0.209 4.526 4.740 -0.008 0.000 0.250 34 N C -1.225 174.284 175.510 -0.003 0.000 1.078 34 N CA 1.482 54.530 53.050 -0.004 0.000 0.804 34 N CB -0.660 37.823 38.487 -0.007 0.000 1.135 34 N HN 0.648 nan 8.380 nan 0.000 0.565 35 E N 0.413 120.613 120.200 0.001 0.000 2.210 35 E HA 0.277 4.621 4.350 -0.008 0.000 0.266 35 E C -0.239 176.358 176.600 -0.004 0.000 0.883 35 E CA -0.379 56.019 56.400 -0.003 0.000 0.761 35 E CB 1.320 31.018 29.700 -0.004 0.000 1.156 35 E HN -0.050 nan 8.360 nan 0.000 0.412 36 T N 2.007 116.552 114.554 -0.015 0.000 2.831 36 T HA 0.147 4.492 4.350 -0.008 0.000 0.291 36 T C 0.906 175.585 174.700 -0.035 0.000 0.981 36 T CA 0.457 62.539 62.100 -0.030 0.000 1.174 36 T CB 0.560 69.402 68.868 -0.044 0.000 0.929 36 T HN 0.578 nan 8.240 nan 0.000 0.532 37 A N 2.642 125.439 122.820 -0.037 0.000 2.192 37 A HA 0.732 5.047 4.320 -0.008 0.000 0.208 37 A C 0.943 178.471 177.584 -0.092 0.000 1.220 37 A CA 0.376 52.388 52.037 -0.041 0.000 0.900 37 A CB 0.513 19.515 19.000 0.002 0.000 0.937 37 A HN 0.984 nan 8.150 nan 0.000 0.487 38 A N -0.569 122.155 122.820 -0.161 0.000 2.589 38 A HA 0.644 4.959 4.320 -0.008 0.000 0.296 38 A C -0.501 176.770 177.584 -0.521 0.000 1.062 38 A CA 0.211 52.051 52.037 -0.327 0.000 0.686 38 A CB 0.726 19.515 19.000 -0.351 0.000 1.282 38 A HN 0.854 nan 8.150 nan 0.000 0.404 39 T N -0.887 113.296 114.554 -0.618 0.000 2.916 39 T HA 0.818 5.163 4.350 -0.008 0.000 0.298 39 T C -1.096 173.262 174.700 -0.570 0.000 1.031 39 T CA -0.488 61.291 62.100 -0.536 0.000 0.993 39 T CB 0.795 69.535 68.868 -0.213 0.000 1.045 39 T HN 0.653 nan 8.240 nan 0.000 0.454 40 F N 0.517 120.470 119.950 0.004 0.000 2.565 40 F HA 0.800 5.321 4.527 -0.010 0.000 0.313 40 F C 0.204 176.005 175.800 0.001 0.000 1.091 40 F CA -0.955 57.042 58.000 -0.005 0.000 0.915 40 F CB 2.579 41.569 39.000 -0.016 0.000 1.208 40 F HN 0.688 nan 8.300 nan 0.000 0.453 41 S N 0.259 116.069 115.700 0.183 0.000 2.549 41 S HA 0.948 5.413 4.470 -0.008 0.000 0.280 41 S C -0.452 174.197 174.600 0.080 0.000 1.109 41 S CA -0.808 57.455 58.200 0.105 0.000 0.905 41 S CB 2.265 65.503 63.200 0.064 0.000 1.081 41 S HN 1.178 nan 8.310 nan 0.000 0.477 42 G N 1.147 109.984 108.800 0.061 0.000 2.340 42 G HA2 0.439 4.394 3.960 -0.008 0.000 0.298 42 G HA3 0.439 4.394 3.960 -0.008 0.000 0.298 42 G C -2.433 172.490 174.900 0.038 0.000 1.498 42 G CA -0.550 44.575 45.100 0.042 0.000 0.847 42 G HN 0.496 nan 8.290 nan 0.000 0.594 43 Q N 0.092 119.910 119.800 0.030 0.000 2.333 43 Q HA 0.745 5.080 4.340 -0.008 0.000 0.267 43 Q C -1.139 174.878 176.000 0.028 0.000 1.012 43 Q CA -0.642 55.178 55.803 0.028 0.000 0.824 43 Q CB 1.907 30.659 28.738 0.022 0.000 1.290 43 Q HN 0.921 nan 8.270 nan 0.000 0.449 44 S N 1.199 116.918 115.700 0.033 0.000 2.543 44 S HA 0.410 4.875 4.470 -0.008 0.000 0.274 44 S C -0.375 174.245 174.600 0.034 0.000 1.149 44 S CA -0.052 58.168 58.200 0.034 0.000 0.866 44 S CB 1.225 64.451 63.200 0.043 0.000 1.111 44 S HN 0.660 nan 8.310 nan 0.000 0.457 45 T N 0.559 115.129 114.554 0.028 0.000 3.174 45 T HA 0.398 4.743 4.350 -0.008 0.000 0.269 45 T C 0.036 174.751 174.700 0.025 0.000 1.017 45 T CA -0.402 61.712 62.100 0.024 0.000 0.899 45 T CB -0.354 68.523 68.868 0.016 0.000 1.077 45 T HN 0.448 nan 8.240 nan 0.000 0.552 46 N N 2.091 120.811 118.700 0.033 0.000 2.451 46 N HA 0.188 4.923 4.740 -0.008 0.000 0.271 46 N C -0.028 175.514 175.510 0.053 0.000 1.410 46 N CA -0.200 52.869 53.050 0.033 0.000 0.884 46 N CB 0.501 39.004 38.487 0.027 0.000 1.332 46 N HN 0.324 nan 8.380 nan 0.000 0.498 47 N N 0.798 119.542 118.700 0.074 0.000 2.747 47 N HA -0.200 4.535 4.740 -0.008 0.000 0.249 47 N C -0.375 175.260 175.510 0.209 0.000 1.107 47 N CA 0.667 53.799 53.050 0.137 0.000 0.707 47 N CB -1.021 37.505 38.487 0.065 0.000 1.054 47 N HN 0.452 nan 8.380 nan 0.000 0.555 48 A N -0.512 122.384 122.820 0.126 0.000 2.540 48 A HA 0.321 4.636 4.320 -0.008 0.000 0.239 48 A C 0.688 178.299 177.584 0.044 0.000 1.061 48 A CA 0.114 52.198 52.037 0.077 0.000 0.758 48 A CB 0.526 19.546 19.000 0.032 0.000 0.991 48 A HN 0.323 nan 8.150 nan 0.000 0.502 49 V N 5.367 125.248 119.914 -0.055 0.000 2.352 49 V HA 0.002 4.117 4.120 -0.008 0.000 0.253 49 V C 1.482 177.424 176.094 -0.253 0.000 1.083 49 V CA 0.754 62.876 62.300 -0.298 0.000 0.993 49 V CB -0.553 31.078 31.823 -0.321 0.000 1.111 49 V HN 0.816 nan 8.190 nan 0.000 0.490 50 I N 1.731 122.156 120.570 -0.241 0.000 3.001 50 I HA 0.399 4.564 4.170 -0.008 0.000 0.268 50 I C 0.890 176.843 176.117 -0.273 0.000 1.267 50 I CA 0.824 62.029 61.300 -0.158 0.000 1.472 50 I CB -0.037 37.941 38.000 -0.037 0.000 1.089 50 I HN 0.577 nan 8.210 nan 0.000 0.468 51 G N -0.270 108.144 108.800 -0.643 0.000 2.556 51 G HA2 0.450 4.405 3.960 -0.008 0.000 0.294 51 G HA3 0.450 4.405 3.960 -0.008 0.000 0.294 51 G C -1.449 172.666 174.900 -1.308 0.000 1.516 51 G CA -0.160 44.303 45.100 -1.061 0.000 0.824 51 G HN 0.044 nan 8.290 nan 0.000 0.535 52 T N -0.731 113.357 114.554 -0.776 0.000 2.933 52 T HA 0.724 5.069 4.350 -0.008 0.000 0.305 52 T C -1.175 173.451 174.700 -0.123 0.000 1.092 52 T CA -0.369 61.463 62.100 -0.447 0.000 1.008 52 T CB 2.144 70.846 68.868 -0.278 0.000 1.102 52 T HN 0.924 nan 8.240 nan 0.000 0.469 53 Q N 2.003 121.824 119.800 0.034 0.000 2.482 53 Q HA 0.691 5.026 4.340 -0.008 0.000 0.286 53 Q C -2.065 173.919 176.000 -0.026 0.000 1.007 53 Q CA -0.621 55.230 55.803 0.079 0.000 0.801 53 Q CB 2.176 31.056 28.738 0.237 0.000 1.455 53 Q HN 0.542 nan 8.270 nan 0.000 0.398 54 V N 3.837 123.697 119.914 -0.090 0.000 2.459 54 V HA 0.631 4.746 4.120 -0.008 0.000 0.295 54 V C -0.409 175.505 176.094 -0.301 0.000 1.029 54 V CA -0.431 61.753 62.300 -0.193 0.000 0.874 54 V CB 1.192 32.945 31.823 -0.117 0.000 0.985 54 V HN 0.736 nan 8.190 nan 0.000 0.438 55 L N 3.512 124.366 121.223 -0.615 0.000 2.257 55 L HA 0.670 5.005 4.340 -0.008 0.000 0.257 55 L C -0.386 176.151 176.870 -0.554 0.000 1.033 55 L CA -0.770 53.691 54.840 -0.632 0.000 0.835 55 L CB 2.213 43.782 42.059 -0.816 0.000 1.398 55 L HN 0.522 nan 8.230 nan 0.000 0.429 56 N N -0.574 117.993 118.700 -0.221 0.000 2.321 56 N HA 0.162 4.897 4.740 -0.008 0.000 0.299 56 N C 0.421 176.032 175.510 0.168 0.000 1.048 56 N CA -0.116 52.924 53.050 -0.017 0.000 0.836 56 N CB 2.150 40.624 38.487 -0.022 0.000 1.269 56 N HN 0.678 nan 8.380 nan 0.000 0.486 57 S N 1.609 117.455 115.700 0.243 0.000 2.515 57 S HA 0.133 4.598 4.470 -0.008 0.000 0.231 57 S C 1.191 175.821 174.600 0.049 0.000 0.987 57 S CA 0.598 58.893 58.200 0.158 0.000 0.936 57 S CB -0.613 62.542 63.200 -0.075 0.000 0.766 57 S HN 1.039 nan 8.310 nan 0.000 0.528 58 G N 1.411 110.231 108.800 0.034 0.000 2.698 58 G HA2 -0.304 3.651 3.960 -0.008 0.000 0.233 58 G HA3 -0.304 3.651 3.960 -0.008 0.000 0.233 58 G C 0.761 175.658 174.900 -0.005 0.000 1.352 58 G CA 0.592 45.699 45.100 0.012 0.000 0.879 58 G HN 1.195 nan 8.290 nan 0.000 0.567 59 S N -0.853 114.843 115.700 -0.006 0.000 2.399 59 S HA -0.078 4.387 4.470 -0.008 0.000 0.231 59 S C 2.569 177.160 174.600 -0.016 0.000 1.022 59 S CA 2.430 60.624 58.200 -0.010 0.000 0.983 59 S CB -0.493 62.703 63.200 -0.007 0.000 0.803 59 S HN 2.227 nan 8.310 nan 0.000 0.480 60 S N 0.787 116.477 115.700 -0.017 0.000 2.425 60 S HA 0.373 4.838 4.470 -0.008 0.000 0.225 60 S C 1.937 176.514 174.600 -0.038 0.000 1.024 60 S CA 0.779 58.966 58.200 -0.022 0.000 0.951 60 S CB -1.026 62.163 63.200 -0.018 0.000 0.796 60 S HN 1.498 nan 8.310 nan 0.000 0.498 61 G N 1.458 110.226 108.800 -0.053 0.000 2.189 61 G HA2 -0.334 3.621 3.960 -0.008 0.000 0.267 61 G HA3 -0.334 3.621 3.960 -0.008 0.000 0.267 61 G C 0.030 174.861 174.900 -0.115 0.000 0.975 61 G CA 0.599 45.638 45.100 -0.102 0.000 0.644 61 G HN 0.738 nan 8.290 nan 0.000 0.537 62 K N 0.660 121.020 120.400 -0.067 0.000 2.316 62 K HA 0.501 4.816 4.320 -0.008 0.000 0.289 62 K C -0.312 176.256 176.600 -0.053 0.000 1.070 62 K CA -0.337 55.917 56.287 -0.054 0.000 0.928 62 K CB 0.685 33.166 32.500 -0.033 0.000 1.039 62 K HN 0.048 nan 8.250 nan 0.000 0.480 63 V N 4.796 124.673 119.914 -0.061 0.000 2.540 63 V HA 0.286 4.401 4.120 -0.008 0.000 0.302 63 V C -0.598 175.523 176.094 0.044 0.000 1.035 63 V CA -0.814 61.468 62.300 -0.030 0.000 0.873 63 V CB 1.559 33.256 31.823 -0.210 0.000 0.992 63 V HN 0.801 nan 8.190 nan 0.000 0.428 64 Q N 3.107 122.937 119.800 0.051 0.000 2.356 64 Q HA 0.712 5.047 4.340 -0.008 0.000 0.270 64 Q C -1.907 174.143 176.000 0.084 0.000 1.058 64 Q CA -0.528 55.290 55.803 0.026 0.000 0.802 64 Q CB 2.498 31.225 28.738 -0.019 0.000 1.303 64 Q HN 0.569 nan 8.270 nan 0.000 0.444 65 V N 4.036 124.012 119.914 0.104 0.000 2.394 65 V HA 0.368 4.483 4.120 -0.008 0.000 0.282 65 V C -0.535 175.608 176.094 0.081 0.000 1.031 65 V CA -0.474 61.908 62.300 0.137 0.000 0.881 65 V CB 1.503 33.468 31.823 0.236 0.000 0.982 65 V HN 0.808 nan 8.190 nan 0.000 0.451 66 Q N 3.144 122.984 119.800 0.067 0.000 2.342 66 Q HA 0.758 5.093 4.340 -0.008 0.000 0.267 66 Q C -1.450 174.586 176.000 0.061 0.000 1.038 66 Q CA -0.733 55.099 55.803 0.049 0.000 0.832 66 Q CB 3.019 31.771 28.738 0.025 0.000 1.323 66 Q HN 0.553 nan 8.270 nan 0.000 0.448 67 V N 1.630 121.580 119.914 0.060 0.000 2.588 67 V HA 0.634 4.749 4.120 -0.008 0.000 0.304 67 V C -0.618 175.501 176.094 0.042 0.000 1.042 67 V CA -0.530 61.808 62.300 0.063 0.000 0.877 67 V CB 1.781 33.651 31.823 0.079 0.000 0.996 67 V HN 0.930 nan 8.190 nan 0.000 0.425 68 S N 3.231 118.952 115.700 0.036 0.000 2.588 68 S HA 0.854 5.319 4.470 -0.008 0.000 0.275 68 S C -1.260 173.354 174.600 0.022 0.000 1.130 68 S CA -0.829 57.385 58.200 0.023 0.000 0.855 68 S CB 2.162 65.372 63.200 0.017 0.000 1.116 68 S HN 0.412 nan 8.310 nan 0.000 0.472 69 V N 2.802 122.725 119.914 0.014 0.000 2.407 69 V HA 0.456 4.571 4.120 -0.008 0.000 0.291 69 V C -0.228 175.871 176.094 0.009 0.000 1.018 69 V CA -0.844 61.464 62.300 0.012 0.000 0.842 69 V CB 0.841 32.667 31.823 0.006 0.000 0.996 69 V HN 1.034 nan 8.190 nan 0.000 0.426 70 N N 4.454 123.160 118.700 0.010 0.000 2.698 70 N HA -0.236 4.499 4.740 -0.008 0.000 0.258 70 N C 1.219 176.732 175.510 0.006 0.000 0.978 70 N CA 1.473 54.528 53.050 0.008 0.000 0.777 70 N CB -0.659 37.832 38.487 0.006 0.000 0.907 70 N HN 1.472 nan 8.380 nan 0.000 0.543 71 G N -0.953 107.851 108.800 0.006 0.000 2.157 71 G HA2 -0.321 3.634 3.960 -0.008 0.000 0.248 71 G HA3 -0.321 3.634 3.960 -0.008 0.000 0.248 71 G C -0.010 174.892 174.900 0.005 0.000 0.979 71 G CA 0.243 45.346 45.100 0.005 0.000 0.650 71 G HN 0.508 nan 8.290 nan 0.000 0.529 72 R N 0.561 121.064 120.500 0.005 0.000 2.393 72 R HA 0.412 4.747 4.340 -0.008 0.000 0.315 72 R C -2.858 173.446 176.300 0.007 0.000 0.952 72 R CA -1.848 54.255 56.100 0.005 0.000 0.842 72 R CB 1.948 32.250 30.300 0.002 0.000 1.163 72 R HN 0.052 nan 8.270 nan 0.000 0.450 73 P HA 0.041 nan 4.420 nan 0.000 0.267 73 P C -0.500 176.808 177.300 0.013 0.000 1.205 73 P CA 0.225 63.334 63.100 0.014 0.000 0.765 73 P CB 0.775 32.483 31.700 0.014 0.000 0.828 74 S N 1.558 117.268 115.700 0.017 0.000 2.603 74 S HA 0.123 4.588 4.470 -0.008 0.000 0.268 74 S C 0.051 174.670 174.600 0.032 0.000 1.317 74 S CA -0.322 57.883 58.200 0.007 0.000 1.012 74 S CB 0.177 63.379 63.200 0.003 0.000 0.926 74 S HN 0.469 nan 8.310 nan 0.000 0.539 75 D N 1.150 121.570 120.400 0.032 0.000 2.348 75 D HA 0.291 4.926 4.640 -0.008 0.000 0.253 75 D C -0.738 175.686 176.300 0.208 0.000 1.161 75 D CA 0.047 54.117 54.000 0.116 0.000 0.876 75 D CB 0.247 41.145 40.800 0.163 0.000 1.160 75 D HN 0.266 nan 8.370 nan 0.000 0.459 76 L N 3.439 124.770 121.223 0.180 0.000 2.334 76 L HA 0.606 4.941 4.340 -0.008 0.000 0.275 76 L C -0.253 176.713 176.870 0.160 0.000 1.036 76 L CA -1.277 53.672 54.840 0.182 0.000 0.807 76 L CB 1.617 43.739 42.059 0.104 0.000 1.231 76 L HN 0.253 nan 8.230 nan 0.000 0.438 77 V N -0.648 119.358 119.914 0.152 0.000 2.735 77 V HA 0.957 5.072 4.120 -0.008 0.000 0.310 77 V C -0.345 175.806 176.094 0.095 0.000 1.061 77 V CA -0.416 61.912 62.300 0.045 0.000 0.913 77 V CB 1.626 33.390 31.823 -0.098 0.000 1.005 77 V HN 0.909 nan 8.190 nan 0.000 0.428 78 S N 1.672 117.424 115.700 0.086 0.000 2.588 78 S HA 1.020 5.485 4.470 -0.008 0.000 0.269 78 S C -0.617 174.093 174.600 0.183 0.000 1.157 78 S CA -0.257 58.055 58.200 0.185 0.000 0.824 78 S CB 1.593 64.926 63.200 0.220 0.000 1.126 78 S HN 2.657 nan 8.310 nan 0.000 0.464 79 A N 0.541 123.528 122.820 0.279 0.000 2.597 79 A HA 0.764 5.079 4.320 -0.008 0.000 0.292 79 A C -1.647 176.082 177.584 0.242 0.000 1.057 79 A CA -0.655 51.518 52.037 0.225 0.000 0.674 79 A CB 1.545 20.609 19.000 0.107 0.000 1.278 79 A HN 0.967 nan 8.150 nan 0.000 0.416 80 Q N 0.512 120.427 119.800 0.193 0.000 2.337 80 Q HA 0.695 5.030 4.340 -0.008 0.000 0.266 80 Q C -1.857 174.172 176.000 0.049 0.000 1.023 80 Q CA -0.655 55.202 55.803 0.090 0.000 0.829 80 Q CB 2.116 30.940 28.738 0.142 0.000 1.306 80 Q HN 1.204 nan 8.270 nan 0.000 0.449 81 V N 5.677 125.603 119.914 0.020 0.000 2.709 81 V HA 0.599 4.714 4.120 -0.008 0.000 0.308 81 V C -1.385 174.716 176.094 0.011 0.000 1.062 81 V CA -0.611 61.703 62.300 0.023 0.000 0.901 81 V CB 1.895 33.727 31.823 0.016 0.000 1.003 81 V HN 0.816 nan 8.190 nan 0.000 0.425 82 I N 7.102 127.663 120.570 -0.014 0.000 2.436 82 I HA 0.468 4.633 4.170 -0.008 0.000 0.289 82 I C -0.688 175.421 176.117 -0.014 0.000 1.010 82 I CA -0.539 60.726 61.300 -0.059 0.000 1.098 82 I CB 1.785 39.741 38.000 -0.073 0.000 1.266 82 I HN 0.369 nan 8.210 nan 0.000 0.434 83 L N 4.743 125.964 121.223 -0.003 0.000 2.325 83 L HA 0.354 4.689 4.340 -0.008 0.000 0.278 83 L C 1.130 177.992 176.870 -0.014 0.000 1.023 83 L CA -0.557 54.291 54.840 0.014 0.000 0.811 83 L CB 1.617 43.718 42.059 0.070 0.000 1.249 83 L HN 0.727 nan 8.230 nan 0.000 0.431 84 T N 2.092 116.641 114.554 -0.007 0.000 3.799 84 T HA -0.277 4.068 4.350 -0.008 0.000 0.358 84 T C 0.945 175.634 174.700 -0.018 0.000 0.759 84 T CA 1.292 63.386 62.100 -0.010 0.000 1.869 84 T CB -1.227 67.636 68.868 -0.007 0.000 1.837 84 T HN 0.898 nan 8.240 nan 0.000 0.762 85 N N -0.652 118.035 118.700 -0.022 0.000 2.714 85 N HA -0.206 4.529 4.740 -0.008 0.000 0.250 85 N C 0.251 175.742 175.510 -0.032 0.000 1.117 85 N CA 2.302 55.340 53.050 -0.021 0.000 0.719 85 N CB -0.773 37.710 38.487 -0.007 0.000 1.081 85 N HN 0.937 nan 8.380 nan 0.000 0.557 86 E N -1.333 118.830 120.200 -0.061 0.000 3.027 86 E HA 0.261 4.606 4.350 -0.008 0.000 0.221 86 E C -0.558 175.940 176.600 -0.169 0.000 1.070 86 E CA -0.087 56.267 56.400 -0.077 0.000 1.705 86 E CB -0.096 29.575 29.700 -0.048 0.000 1.998 86 E HN 0.212 nan 8.360 nan 0.000 0.976 87 L N 2.496 123.601 121.223 -0.195 0.000 2.265 87 L HA 0.542 4.877 4.340 -0.008 0.000 0.288 87 L C -1.411 175.152 176.870 -0.511 0.000 1.058 87 L CA -0.163 54.474 54.840 -0.337 0.000 0.809 87 L CB 0.899 42.830 42.059 -0.213 0.000 1.179 87 L HN 0.076 nan 8.230 nan 0.000 0.429 88 N N 4.606 122.757 118.700 -0.915 0.000 2.362 88 N HA 0.625 5.360 4.740 -0.008 0.000 0.298 88 N C -1.617 173.189 175.510 -1.173 0.000 1.048 88 N CA -0.076 52.288 53.050 -1.143 0.000 0.858 88 N CB 1.249 38.403 38.487 -2.222 0.000 1.218 88 N HN 0.346 nan 8.380 nan 0.000 0.488 89 F N 0.711 120.344 119.950 -0.529 0.000 2.518 89 F HA 0.650 5.172 4.527 -0.009 0.000 0.323 89 F C -0.078 175.535 175.800 -0.312 0.000 1.129 89 F CA -1.063 56.745 58.000 -0.320 0.000 0.920 89 F CB 1.708 40.600 39.000 -0.180 0.000 1.160 89 F HN 0.384 nan 8.300 nan 0.000 0.440 90 A N 5.304 128.034 122.820 -0.150 0.000 2.271 90 A HA 0.852 5.167 4.320 -0.008 0.000 0.317 90 A C -1.077 176.354 177.584 -0.255 0.000 1.245 90 A CA -0.517 51.214 52.037 -0.510 0.000 0.857 90 A CB 0.437 18.655 19.000 -1.305 0.000 1.175 90 A HN 0.794 nan 8.150 nan 0.000 0.512 91 L N 2.862 124.063 121.223 -0.038 0.000 2.346 91 L HA 0.720 5.055 4.340 -0.008 0.000 0.276 91 L C -0.812 176.213 176.870 0.259 0.000 1.006 91 L CA -0.939 53.974 54.840 0.122 0.000 0.817 91 L CB 2.030 44.141 42.059 0.086 0.000 1.272 91 L HN 0.392 nan 8.230 nan 0.000 0.421 92 V N 1.222 121.287 119.914 0.251 0.000 2.638 92 V HA 0.778 4.893 4.120 -0.008 0.000 0.306 92 V C 0.197 176.416 176.094 0.209 0.000 1.052 92 V CA -0.477 61.981 62.300 0.264 0.000 0.885 92 V CB 1.878 33.882 31.823 0.301 0.000 0.999 92 V HN 0.883 nan 8.190 nan 0.000 0.424 93 G N 2.156 111.075 108.800 0.198 0.000 2.511 93 G HA2 0.832 4.787 3.960 -0.008 0.000 0.318 93 G HA3 0.832 4.787 3.960 -0.008 0.000 0.318 93 G C -0.689 174.368 174.900 0.262 0.000 1.210 93 G CA -0.339 44.890 45.100 0.216 0.000 0.969 93 G HN 1.048 nan 8.290 nan 0.000 0.484 94 S N -0.750 115.081 115.700 0.218 0.000 2.550 94 S HA 0.676 5.141 4.470 -0.008 0.000 0.270 94 S C -1.475 173.055 174.600 -0.116 0.000 1.145 94 S CA -0.876 57.402 58.200 0.129 0.000 0.852 94 S CB 2.541 65.797 63.200 0.094 0.000 1.119 94 S HN 0.694 nan 8.310 nan 0.000 0.465 95 E N 0.736 120.730 120.200 -0.343 0.000 2.199 95 E HA 0.484 4.829 4.350 -0.008 0.000 0.265 95 E C -0.699 175.751 176.600 -0.249 0.000 0.882 95 E CA -0.564 55.510 56.400 -0.544 0.000 0.759 95 E CB 1.459 30.384 29.700 -1.290 0.000 1.148 95 E HN 0.697 nan 8.360 nan 0.000 0.412 96 D N 2.435 122.736 120.400 -0.164 0.000 2.433 96 D HA 0.252 4.886 4.640 -0.008 0.000 0.211 96 D C 0.642 176.898 176.300 -0.073 0.000 1.114 96 D CA 0.145 54.093 54.000 -0.086 0.000 0.837 96 D CB 0.497 41.269 40.800 -0.047 0.000 0.984 96 D HN 0.399 nan 8.370 nan 0.000 0.505 97 G N -0.282 108.459 108.800 -0.098 0.000 3.187 97 G HA2 0.385 4.340 3.960 -0.008 0.000 0.175 97 G HA3 0.385 4.340 3.960 -0.008 0.000 0.175 97 G C 0.457 175.318 174.900 -0.065 0.000 1.112 97 G CA 0.160 45.221 45.100 -0.065 0.000 0.821 97 G HN 0.122 nan 8.290 nan 0.000 0.636 98 T N -2.027 112.501 114.554 -0.044 0.000 2.975 98 T HA 0.121 4.466 4.350 -0.008 0.000 0.257 98 T C 1.231 175.923 174.700 -0.014 0.000 1.003 98 T CA 1.216 63.302 62.100 -0.023 0.000 0.932 98 T CB 0.366 69.228 68.868 -0.010 0.000 1.087 98 T HN 0.402 nan 8.240 nan 0.000 0.512 99 D N 1.686 122.072 120.400 -0.023 0.000 2.347 99 D HA -0.044 4.591 4.640 -0.008 0.000 0.213 99 D C 0.284 176.595 176.300 0.018 0.000 0.985 99 D CA 0.053 54.052 54.000 -0.003 0.000 0.879 99 D CB -0.797 39.999 40.800 -0.006 0.000 0.919 99 D HN 0.241 nan 8.370 nan 0.000 0.526 100 N N 1.588 120.285 118.700 -0.005 0.000 2.727 100 N HA -0.165 4.570 4.740 -0.008 0.000 0.249 100 N C 0.011 175.627 175.510 0.177 0.000 1.048 100 N CA 1.188 54.293 53.050 0.092 0.000 0.714 100 N CB -1.464 37.154 38.487 0.219 0.000 0.959 100 N HN 0.618 nan 8.380 nan 0.000 0.544 101 D N -1.510 118.927 120.400 0.062 0.000 2.323 101 D HA -0.111 4.524 4.640 -0.008 0.000 0.209 101 D C 0.710 177.112 176.300 0.171 0.000 0.973 101 D CA 0.198 54.256 54.000 0.097 0.000 0.874 101 D CB -0.384 40.440 40.800 0.039 0.000 0.930 101 D HN 0.523 nan 8.370 nan 0.000 0.521 102 Y N 0.308 120.619 120.300 0.018 0.000 4.236 102 Y HA -0.307 4.247 4.550 0.006 0.000 0.220 102 Y C 0.797 176.716 175.900 0.031 0.000 1.115 102 Y CA 0.882 58.997 58.100 0.026 0.000 1.811 102 Y CB -2.316 36.158 38.460 0.024 0.000 1.581 102 Y HN 0.361 nan 8.280 nan 0.000 0.643 103 N N -1.818 116.929 118.700 0.078 0.000 2.184 103 N HA 0.027 4.762 4.740 -0.008 0.000 0.206 103 N C 0.760 176.304 175.510 0.056 0.000 1.151 103 N CA 0.697 53.788 53.050 0.068 0.000 0.878 103 N CB 0.097 38.608 38.487 0.040 0.000 1.014 103 N HN 0.250 nan 8.380 nan 0.000 0.512 104 D N 1.084 121.497 120.400 0.022 0.000 2.123 104 D HA -0.043 4.591 4.640 -0.008 0.000 0.196 104 D C 0.211 176.546 176.300 0.059 0.000 0.992 104 D CA 1.312 55.324 54.000 0.020 0.000 0.833 104 D CB 0.088 40.874 40.800 -0.022 0.000 0.954 104 D HN 0.487 nan 8.370 nan 0.000 0.455 105 A N 0.447 123.315 122.820 0.081 0.000 2.343 105 A HA 0.541 4.856 4.320 -0.008 0.000 0.308 105 A C -0.775 176.909 177.584 0.165 0.000 1.092 105 A CA -0.549 51.565 52.037 0.127 0.000 0.751 105 A CB 2.039 21.110 19.000 0.120 0.000 1.203 105 A HN -0.076 nan 8.150 nan 0.000 0.452 106 V N 2.818 122.870 119.914 0.230 0.000 2.495 106 V HA 0.562 4.677 4.120 -0.008 0.000 0.298 106 V C -0.454 175.852 176.094 0.353 0.000 1.031 106 V CA -0.467 61.991 62.300 0.263 0.000 0.871 106 V CB 1.661 33.612 31.823 0.214 0.000 0.988 106 V HN 0.682 nan 8.190 nan 0.000 0.432 107 V N 5.277 125.367 119.914 0.293 0.000 2.540 107 V HA 0.568 4.683 4.120 -0.008 0.000 0.302 107 V C -0.460 175.803 176.094 0.281 0.000 1.035 107 V CA -0.632 61.839 62.300 0.286 0.000 0.873 107 V CB 2.090 34.073 31.823 0.267 0.000 0.992 107 V HN 0.579 nan 8.190 nan 0.000 0.428 108 V N 6.060 126.149 119.914 0.291 0.000 2.487 108 V HA 0.539 4.654 4.120 -0.008 0.000 0.298 108 V C -0.325 175.914 176.094 0.242 0.000 1.028 108 V CA -0.395 62.066 62.300 0.269 0.000 0.860 108 V CB 1.862 33.887 31.823 0.337 0.000 0.991 108 V HN 0.696 nan 8.190 nan 0.000 0.427 109 I N 6.212 126.901 120.570 0.197 0.000 2.404 109 I HA 0.510 4.675 4.170 -0.008 0.000 0.293 109 I C -0.451 175.794 176.117 0.214 0.000 0.992 109 I CA -0.367 61.077 61.300 0.240 0.000 1.149 109 I CB 1.729 39.814 38.000 0.142 0.000 1.315 109 I HN 0.768 nan 8.210 nan 0.000 0.446 110 N N 6.636 125.484 118.700 0.247 0.000 2.225 110 N HA 0.527 5.262 4.740 -0.008 0.000 0.298 110 N C -1.699 173.950 175.510 0.232 0.000 1.076 110 N CA -0.697 52.355 53.050 0.004 0.000 0.792 110 N CB 2.323 40.718 38.487 -0.153 0.000 1.498 110 N HN 0.746 nan 8.380 nan 0.000 0.474 111 W N 0.057 121.246 121.300 -0.185 0.000 3.066 111 W HA 0.673 5.327 4.660 -0.010 0.000 0.330 111 W C -3.153 173.274 176.519 -0.153 0.000 1.253 111 W CA -1.576 55.712 57.345 -0.096 0.000 1.187 111 W CB 0.508 29.965 29.460 -0.005 0.000 1.434 111 W HN 0.293 nan 8.180 nan 0.000 0.572 112 P HA 0.353 nan 4.420 nan 0.000 0.276 112 P C -0.656 176.708 177.300 0.107 0.000 1.261 112 P CA -0.109 63.116 63.100 0.208 0.000 0.800 112 P CB 1.737 33.519 31.700 0.136 0.000 1.066 113 L N -0.456 120.835 121.223 0.113 0.000 2.335 113 L HA 0.767 5.102 4.340 -0.008 0.000 0.268 113 L C 1.037 177.930 176.870 0.039 0.000 1.016 113 L CA -0.420 54.457 54.840 0.061 0.000 0.805 113 L CB 0.829 42.922 42.059 0.058 0.000 1.311 113 L HN 0.763 nan 8.230 nan 0.000 0.456 114 G N 0.000 108.814 108.800 0.023 0.000 5.446 114 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 114 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 114 G CA 0.000 45.110 45.100 0.017 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925