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 1gzt_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV 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 0.000 177.568 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 2 T N 3.191 117.724 114.554 -0.036 0.000 2.923 2 T HA 0.324 4.674 4.350 0.000 0.000 0.304 2 T C -0.076 174.579 174.700 -0.076 0.000 1.044 2 T CA 0.650 62.718 62.100 -0.054 0.000 1.141 2 T CB -0.062 68.768 68.868 -0.064 0.000 1.023 2 T HN 0.520 nan 8.240 nan 0.000 0.533 3 Q N 0.785 120.535 119.800 -0.083 0.000 2.423 3 Q HA 0.532 4.872 4.340 0.000 0.000 0.278 3 Q C 0.928 176.829 176.000 -0.165 0.000 1.097 3 Q CA -0.400 55.340 55.803 -0.106 0.000 0.809 3 Q CB 2.088 30.805 28.738 -0.035 0.000 1.391 3 Q HN 0.978 nan 8.270 nan 0.000 0.428 4 G N 0.133 108.762 108.800 -0.284 0.000 2.143 4 G HA2 -0.224 3.736 3.960 0.000 0.000 0.249 4 G HA3 -0.224 3.736 3.960 0.000 0.000 0.249 4 G C -0.246 174.303 174.900 -0.585 0.000 0.981 4 G CA 0.268 45.169 45.100 -0.330 0.000 0.665 4 G HN 0.329 nan 8.290 nan 0.000 0.528 5 V N 0.535 119.987 119.914 -0.771 0.000 2.448 5 V HA 0.829 4.949 4.120 0.000 0.000 0.295 5 V C -0.406 175.227 176.094 -0.768 0.000 1.025 5 V CA -0.672 61.290 62.300 -0.563 0.000 0.859 5 V CB 1.330 32.991 31.823 -0.269 0.000 0.988 5 V HN 0.251 nan 8.190 nan 0.000 0.431 6 F N 1.058 120.987 119.950 -0.034 0.000 2.578 6 F HA 0.518 5.045 4.527 -0.000 0.000 0.311 6 F C 0.396 176.137 175.800 -0.099 0.000 1.094 6 F CA -0.735 57.243 58.000 -0.037 0.000 0.923 6 F CB 2.157 41.144 39.000 -0.022 0.000 1.230 6 F HN 0.239 nan 8.300 nan 0.000 0.450 7 T N 4.504 119.121 114.554 0.106 0.000 2.762 7 T HA 0.532 4.882 4.350 0.000 0.000 0.303 7 T C -0.218 174.426 174.700 -0.093 0.000 0.977 7 T CA -0.297 61.797 62.100 -0.010 0.000 0.961 7 T CB 0.115 68.988 68.868 0.007 0.000 0.944 7 T HN 0.169 nan 8.240 nan 0.000 0.481 8 L N 5.162 126.207 121.223 -0.296 0.000 2.431 8 L HA 0.504 4.844 4.340 0.000 0.000 0.260 8 L C -1.990 174.657 176.870 -0.371 0.000 1.098 8 L CA -2.376 52.096 54.840 -0.612 0.000 0.800 8 L CB -0.020 41.435 42.059 -1.008 0.000 1.210 8 L HN 0.336 nan 8.230 nan 0.000 0.465 9 P HA 0.094 nan 4.420 nan 0.000 0.264 9 P C -1.007 176.192 177.300 -0.169 0.000 1.183 9 P CA -0.198 62.795 63.100 -0.177 0.000 0.763 9 P CB 0.355 31.983 31.700 -0.119 0.000 0.807 10 A N 3.585 126.350 122.820 -0.090 0.000 2.483 10 A HA 0.118 4.438 4.320 0.000 0.000 0.238 10 A C 0.914 178.469 177.584 -0.048 0.000 1.070 10 A CA -0.091 51.906 52.037 -0.066 0.000 0.770 10 A CB -0.598 18.379 19.000 -0.039 0.000 1.008 10 A HN 0.757 nan 8.150 nan 0.000 0.497 11 N N -0.394 118.287 118.700 -0.032 0.000 2.741 11 N HA -0.137 4.603 4.740 0.000 0.000 0.251 11 N C -0.318 175.189 175.510 -0.005 0.000 1.112 11 N CA 1.672 54.715 53.050 -0.012 0.000 0.750 11 N CB -1.688 36.793 38.487 -0.009 0.000 1.119 11 N HN 0.692 nan 8.380 nan 0.000 0.561 12 T N 0.938 115.485 114.554 -0.011 0.000 2.823 12 T HA 0.363 4.713 4.350 0.000 0.000 0.279 12 T C 0.683 175.422 174.700 0.066 0.000 0.998 12 T CA -0.652 61.450 62.100 0.004 0.000 0.994 12 T CB 1.915 70.748 68.868 -0.058 0.000 0.960 12 T HN 0.024 nan 8.240 nan 0.000 0.448 13 R N 1.939 122.476 120.500 0.060 0.000 2.543 13 R HA 0.484 4.824 4.340 0.000 0.000 0.277 13 R C -0.524 175.877 176.300 0.168 0.000 1.074 13 R CA -0.095 56.033 56.100 0.047 0.000 1.076 13 R CB 0.266 30.569 30.300 0.004 0.000 0.993 13 R HN 0.636 nan 8.270 nan 0.000 0.459 14 F N -1.947 118.008 119.950 0.008 0.000 2.626 14 F HA 0.655 5.182 4.527 -0.000 0.000 0.311 14 F C -0.246 175.596 175.800 0.071 0.000 1.088 14 F CA -1.366 56.674 58.000 0.066 0.000 0.949 14 F CB 1.114 40.130 39.000 0.026 0.000 1.322 14 F HN 0.483 nan 8.300 nan 0.000 0.461 15 G N 0.781 109.717 108.800 0.226 0.000 2.367 15 G HA2 0.559 4.519 3.960 0.000 0.000 0.314 15 G HA3 0.559 4.519 3.960 0.000 0.000 0.314 15 G C -1.849 173.217 174.900 0.276 0.000 1.130 15 G CA -0.987 44.186 45.100 0.121 0.000 0.864 15 G HN 1.020 nan 8.290 nan 0.000 0.486 16 V N 1.450 121.489 119.914 0.207 0.000 2.577 16 V HA 0.812 4.932 4.120 0.000 0.000 0.303 16 V C -0.605 175.631 176.094 0.237 0.000 1.042 16 V CA -0.344 62.141 62.300 0.309 0.000 0.872 16 V CB 2.169 34.232 31.823 0.399 0.000 0.998 16 V HN 0.844 nan 8.190 nan 0.000 0.423 17 T N 5.877 120.528 114.554 0.160 0.000 2.916 17 T HA 0.820 5.170 4.350 0.000 0.000 0.298 17 T C -0.616 174.004 174.700 -0.132 0.000 1.031 17 T CA -0.069 61.970 62.100 -0.102 0.000 0.993 17 T CB 1.631 70.413 68.868 -0.144 0.000 1.045 17 T HN 1.153 nan 8.240 nan 0.000 0.454 18 A N 2.692 125.302 122.820 -0.350 0.000 2.365 18 A HA 0.921 5.241 4.320 0.000 0.000 0.318 18 A C -1.400 175.909 177.584 -0.458 0.000 1.091 18 A CA -0.670 51.260 52.037 -0.178 0.000 0.763 18 A CB 0.759 19.838 19.000 0.130 0.000 1.248 18 A HN 0.684 nan 8.150 nan 0.000 0.442 19 F N 0.765 120.740 119.950 0.043 0.000 2.532 19 F HA 0.704 5.232 4.527 0.000 0.000 0.321 19 F C 0.573 176.394 175.800 0.035 0.000 1.089 19 F CA -0.485 57.529 58.000 0.024 0.000 0.926 19 F CB 2.416 41.431 39.000 0.026 0.000 1.168 19 F HN 0.702 nan 8.300 nan 0.000 0.459 20 A N 2.202 125.139 122.820 0.195 0.000 2.330 20 A HA 0.721 5.041 4.320 0.000 0.000 0.327 20 A C -0.708 176.938 177.584 0.103 0.000 1.155 20 A CA -0.651 51.460 52.037 0.123 0.000 0.803 20 A CB 0.719 19.765 19.000 0.076 0.000 1.208 20 A HN 0.796 nan 8.150 nan 0.000 0.477 21 N N 1.241 119.986 118.700 0.076 0.000 2.716 21 N HA 0.330 5.070 4.740 0.000 0.000 0.245 21 N C -1.343 174.185 175.510 0.030 0.000 1.495 21 N CA 0.026 53.105 53.050 0.049 0.000 0.759 21 N CB 1.434 39.947 38.487 0.043 0.000 1.261 21 N HN 0.611 nan 8.380 nan 0.000 0.515 22 S N -0.607 115.108 115.700 0.025 0.000 2.565 22 S HA 0.188 4.658 4.470 0.000 0.000 0.274 22 S C 0.807 175.414 174.600 0.013 0.000 1.144 22 S CA -0.329 57.879 58.200 0.013 0.000 0.849 22 S CB 0.837 64.042 63.200 0.009 0.000 1.103 22 S HN 0.265 nan 8.310 nan 0.000 0.455 23 S N 1.783 117.486 115.700 0.007 0.000 2.453 23 S HA 0.214 4.684 4.470 0.000 0.000 0.231 23 S C 1.029 175.634 174.600 0.008 0.000 1.005 23 S CA 0.544 58.748 58.200 0.007 0.000 0.949 23 S CB -0.696 62.505 63.200 0.003 0.000 0.774 23 S HN 1.155 nan 8.310 nan 0.000 0.510 24 G N 0.897 109.702 108.800 0.007 0.000 2.420 24 G HA2 0.466 4.426 3.960 0.000 0.000 0.284 24 G HA3 0.466 4.426 3.960 0.000 0.000 0.284 24 G C -0.580 174.329 174.900 0.015 0.000 1.177 24 G CA -0.534 44.571 45.100 0.008 0.000 0.841 24 G HN 0.210 nan 8.290 nan 0.000 0.527 25 T N 2.947 117.511 114.554 0.017 0.000 2.834 25 T HA 0.163 4.513 4.350 0.000 0.000 0.298 25 T C 0.245 174.962 174.700 0.028 0.000 0.966 25 T CA 0.067 62.180 62.100 0.023 0.000 1.141 25 T CB 0.704 69.585 68.868 0.021 0.000 0.905 25 T HN 0.386 nan 8.240 nan 0.000 0.535 26 Q N 2.419 122.242 119.800 0.039 0.000 2.235 26 Q HA 0.412 4.752 4.340 0.000 0.000 0.250 26 Q C -0.247 175.787 176.000 0.058 0.000 0.909 26 Q CA -0.223 55.610 55.803 0.049 0.000 0.910 26 Q CB 1.574 30.351 28.738 0.065 0.000 1.223 26 Q HN 0.539 nan 8.270 nan 0.000 0.432 27 T N 1.398 115.984 114.554 0.054 0.000 2.847 27 T HA 0.443 4.793 4.350 0.000 0.000 0.291 27 T C -0.456 174.278 174.700 0.057 0.000 0.998 27 T CA -0.459 61.674 62.100 0.055 0.000 0.967 27 T CB 1.169 70.056 68.868 0.033 0.000 0.954 27 T HN 0.216 nan 8.240 nan 0.000 0.441 28 V N 4.680 124.638 119.914 0.074 0.000 2.384 28 V HA 0.503 4.623 4.120 0.000 0.000 0.287 28 V C 0.027 176.098 176.094 -0.039 0.000 1.020 28 V CA -0.969 61.367 62.300 0.061 0.000 0.850 28 V CB 1.546 33.461 31.823 0.154 0.000 0.987 28 V HN 0.763 nan 8.190 nan 0.000 0.436 29 N N 3.775 122.454 118.700 -0.035 0.000 2.372 29 N HA 0.504 5.244 4.740 0.000 0.000 0.291 29 N C -1.290 174.184 175.510 -0.059 0.000 1.024 29 N CA -0.237 52.767 53.050 -0.077 0.000 0.873 29 N CB 2.225 40.688 38.487 -0.040 0.000 1.206 29 N HN 0.376 nan 8.380 nan 0.000 0.486 30 V N 3.985 123.838 119.914 -0.101 0.000 2.384 30 V HA 0.453 4.573 4.120 0.000 0.000 0.287 30 V C -0.353 175.741 176.094 -0.001 0.000 1.020 30 V CA -0.763 61.524 62.300 -0.021 0.000 0.850 30 V CB 1.222 33.032 31.823 -0.022 0.000 0.987 30 V HN 0.465 nan 8.190 nan 0.000 0.436 31 L N 5.773 127.013 121.223 0.029 0.000 2.307 31 L HA 0.641 4.981 4.340 0.000 0.000 0.284 31 L C -0.159 176.738 176.870 0.045 0.000 1.023 31 L CA -0.222 54.631 54.840 0.021 0.000 0.810 31 L CB 1.896 43.959 42.059 0.005 0.000 1.231 31 L HN 0.385 nan 8.230 nan 0.000 0.423 32 V N 3.252 123.192 119.914 0.045 0.000 2.409 32 V HA 0.386 4.506 4.120 0.000 0.000 0.291 32 V C 0.386 176.492 176.094 0.020 0.000 1.020 32 V CA -0.773 61.559 62.300 0.053 0.000 0.848 32 V CB 1.371 33.254 31.823 0.099 0.000 0.990 32 V HN 0.847 nan 8.190 nan 0.000 0.430 33 N N 4.828 123.530 118.700 0.004 0.000 2.727 33 N HA -0.223 4.517 4.740 0.000 0.000 0.249 33 N C 0.669 176.175 175.510 -0.006 0.000 1.048 33 N CA 1.141 54.188 53.050 -0.005 0.000 0.714 33 N CB -0.888 37.597 38.487 -0.004 0.000 0.959 33 N HN 0.925 nan 8.380 nan 0.000 0.544 34 N N -2.158 116.538 118.700 -0.006 0.000 2.828 34 N HA -0.200 4.540 4.740 0.000 0.000 0.248 34 N C -1.173 174.333 175.510 -0.007 0.000 1.044 34 N CA 1.391 54.435 53.050 -0.008 0.000 0.851 34 N CB -0.661 37.820 38.487 -0.011 0.000 1.136 34 N HN 0.615 nan 8.380 nan 0.000 0.572 35 E N 0.367 120.564 120.200 -0.004 0.000 2.266 35 E HA 0.315 4.665 4.350 0.000 0.000 0.268 35 E C -0.212 176.383 176.600 -0.008 0.000 0.879 35 E CA -0.392 56.004 56.400 -0.006 0.000 0.762 35 E CB 1.332 31.028 29.700 -0.006 0.000 1.199 35 E HN -0.056 nan 8.360 nan 0.000 0.422 36 T N 1.837 116.382 114.554 -0.016 0.000 2.871 36 T HA 0.180 4.530 4.350 0.000 0.000 0.296 36 T C 0.838 175.519 174.700 -0.032 0.000 0.998 36 T CA 0.532 62.615 62.100 -0.028 0.000 1.162 36 T CB 0.558 69.405 68.868 -0.035 0.000 0.947 36 T HN 0.569 nan 8.240 nan 0.000 0.536 37 A N 2.501 125.297 122.820 -0.040 0.000 2.211 37 A HA 0.743 5.063 4.320 0.000 0.000 0.208 37 A C 0.865 178.394 177.584 -0.091 0.000 1.250 37 A CA 0.389 52.399 52.037 -0.044 0.000 0.935 37 A CB 0.540 19.535 19.000 -0.008 0.000 0.982 37 A HN 0.990 nan 8.150 nan 0.000 0.490 38 A N -1.195 121.532 122.820 -0.155 0.000 2.589 38 A HA 0.666 4.986 4.320 0.000 0.000 0.296 38 A C -0.853 176.490 177.584 -0.402 0.000 1.062 38 A CA -0.233 51.626 52.037 -0.295 0.000 0.686 38 A CB 0.894 19.640 19.000 -0.423 0.000 1.282 38 A HN 0.153 nan 8.150 nan 0.000 0.404 39 T N 1.607 115.910 114.554 -0.419 0.000 2.921 39 T HA 0.691 5.041 4.350 0.000 0.000 0.297 39 T C -1.395 173.173 174.700 -0.219 0.000 1.013 39 T CA -0.077 61.835 62.100 -0.314 0.000 0.990 39 T CB 0.497 69.297 68.868 -0.113 0.000 1.023 39 T HN 0.394 nan 8.240 nan 0.000 0.447 40 F N 1.106 121.059 119.950 0.006 0.000 2.561 40 F HA 0.852 5.379 4.527 0.000 0.000 0.321 40 F C 0.534 176.334 175.800 0.001 0.000 1.065 40 F CA -1.188 56.809 58.000 -0.005 0.000 0.934 40 F CB 2.211 41.202 39.000 -0.015 0.000 1.215 40 F HN 0.498 nan 8.300 nan 0.000 0.471 41 S N -0.038 115.780 115.700 0.197 0.000 2.550 41 S HA 0.895 5.365 4.470 0.000 0.000 0.270 41 S C -0.721 173.918 174.600 0.066 0.000 1.145 41 S CA 0.039 58.303 58.200 0.107 0.000 0.852 41 S CB 1.775 65.019 63.200 0.073 0.000 1.119 41 S HN 1.349 nan 8.310 nan 0.000 0.465 42 G N 1.663 110.493 108.800 0.050 0.000 2.342 42 G HA2 0.475 4.435 3.960 0.000 0.000 0.297 42 G HA3 0.475 4.435 3.960 0.000 0.000 0.297 42 G C -2.375 172.543 174.900 0.031 0.000 1.313 42 G CA -0.362 44.756 45.100 0.031 0.000 0.830 42 G HN 0.633 nan 8.290 nan 0.000 0.506 43 Q N 0.186 120.001 119.800 0.024 0.000 2.295 43 Q HA 0.624 4.964 4.340 0.000 0.000 0.259 43 Q C -1.505 174.509 176.000 0.023 0.000 0.966 43 Q CA -0.488 55.330 55.803 0.024 0.000 0.763 43 Q CB 1.516 30.266 28.738 0.019 0.000 1.283 43 Q HN 1.007 nan 8.270 nan 0.000 0.445 44 S N 1.525 117.243 115.700 0.030 0.000 2.537 44 S HA 0.540 5.011 4.470 0.000 0.000 0.270 44 S C -0.049 174.571 174.600 0.033 0.000 1.142 44 S CA 0.057 58.275 58.200 0.030 0.000 0.870 44 S CB 1.389 64.611 63.200 0.037 0.000 1.112 44 S HN 0.578 nan 8.310 nan 0.000 0.466 45 T N 0.471 115.041 114.554 0.027 0.000 3.176 45 T HA 0.337 4.687 4.350 0.000 0.000 0.263 45 T C 0.266 174.981 174.700 0.026 0.000 1.021 45 T CA -0.203 61.912 62.100 0.024 0.000 0.905 45 T CB -0.455 68.423 68.868 0.016 0.000 1.057 45 T HN 0.400 nan 8.240 nan 0.000 0.558 46 N N 1.615 120.335 118.700 0.033 0.000 2.451 46 N HA 0.204 4.944 4.740 0.000 0.000 0.271 46 N C -0.030 175.512 175.510 0.053 0.000 1.410 46 N CA -0.284 52.786 53.050 0.033 0.000 0.884 46 N CB -0.363 38.139 38.487 0.026 0.000 1.332 46 N HN 0.233 nan 8.380 nan 0.000 0.498 47 N N -0.480 118.266 118.700 0.077 0.000 2.776 47 N HA -0.185 4.555 4.740 0.000 0.000 0.249 47 N C -0.680 174.951 175.510 0.202 0.000 1.111 47 N CA 0.766 53.900 53.050 0.141 0.000 0.711 47 N CB -1.353 37.182 38.487 0.080 0.000 1.065 47 N HN 0.456 nan 8.380 nan 0.000 0.556 48 A N -0.477 122.415 122.820 0.120 0.000 2.531 48 A HA 0.313 4.633 4.320 0.000 0.000 0.236 48 A C 0.736 178.345 177.584 0.042 0.000 1.062 48 A CA 0.277 52.358 52.037 0.073 0.000 0.760 48 A CB 0.463 19.480 19.000 0.028 0.000 0.995 48 A HN 0.383 nan 8.150 nan 0.000 0.501 49 V N 5.332 125.213 119.914 -0.056 0.000 2.276 49 V HA 0.039 4.159 4.120 0.000 0.000 0.249 49 V C 1.396 177.328 176.094 -0.270 0.000 1.160 49 V CA 0.622 62.750 62.300 -0.287 0.000 1.042 49 V CB -0.794 30.855 31.823 -0.290 0.000 1.224 49 V HN 0.824 nan 8.190 nan 0.000 0.496 50 I N 0.927 121.347 120.570 -0.250 0.000 2.830 50 I HA 0.377 4.547 4.170 0.000 0.000 0.263 50 I C 0.919 176.826 176.117 -0.350 0.000 1.230 50 I CA 0.876 62.063 61.300 -0.189 0.000 1.480 50 I CB -0.006 37.954 38.000 -0.065 0.000 1.095 50 I HN 0.543 nan 8.210 nan 0.000 0.455 51 G N -0.348 108.030 108.800 -0.704 0.000 2.667 51 G HA2 0.499 4.459 3.960 0.000 0.000 0.294 51 G HA3 0.499 4.459 3.960 0.000 0.000 0.294 51 G C -1.449 172.685 174.900 -1.277 0.000 1.467 51 G CA -0.216 44.089 45.100 -1.325 0.000 0.852 51 G HN 0.010 nan 8.290 nan 0.000 0.521 52 T N -0.420 113.624 114.554 -0.850 0.000 2.993 52 T HA 0.705 5.055 4.350 0.000 0.000 0.312 52 T C -1.150 173.480 174.700 -0.117 0.000 1.115 52 T CA -0.382 61.480 62.100 -0.395 0.000 1.027 52 T CB 1.830 70.541 68.868 -0.262 0.000 1.116 52 T HN 0.815 nan 8.240 nan 0.000 0.464 53 Q N 2.567 122.408 119.800 0.069 0.000 2.435 53 Q HA 0.673 5.013 4.340 0.000 0.000 0.282 53 Q C -1.884 174.104 176.000 -0.020 0.000 1.020 53 Q CA -0.804 55.047 55.803 0.081 0.000 0.820 53 Q CB 2.317 31.191 28.738 0.227 0.000 1.436 53 Q HN 0.544 nan 8.270 nan 0.000 0.395 54 V N 3.904 123.768 119.914 -0.083 0.000 2.394 54 V HA 0.508 4.628 4.120 0.000 0.000 0.282 54 V C -0.290 175.635 176.094 -0.281 0.000 1.031 54 V CA -0.344 61.849 62.300 -0.179 0.000 0.881 54 V CB 1.039 32.797 31.823 -0.109 0.000 0.982 54 V HN 0.637 nan 8.190 nan 0.000 0.451 55 L N 3.696 124.570 121.223 -0.582 0.000 2.279 55 L HA 0.636 4.976 4.340 0.000 0.000 0.262 55 L C -0.166 176.394 176.870 -0.517 0.000 1.019 55 L CA -0.732 53.758 54.840 -0.583 0.000 0.823 55 L CB 2.155 43.754 42.059 -0.767 0.000 1.358 55 L HN 0.527 nan 8.230 nan 0.000 0.432 56 N N -0.285 118.300 118.700 -0.193 0.000 2.400 56 N HA 0.117 4.857 4.740 0.000 0.000 0.288 56 N C 0.577 176.191 175.510 0.174 0.000 1.024 56 N CA -0.099 52.946 53.050 -0.008 0.000 0.894 56 N CB 2.023 40.502 38.487 -0.013 0.000 1.173 56 N HN 0.687 nan 8.380 nan 0.000 0.487 57 S N 1.825 117.682 115.700 0.262 0.000 2.507 57 S HA 0.110 4.580 4.470 0.000 0.000 0.235 57 S C 1.147 175.774 174.600 0.045 0.000 0.988 57 S CA 0.504 58.803 58.200 0.165 0.000 0.944 57 S CB -0.647 62.515 63.200 -0.064 0.000 0.762 57 S HN 1.008 nan 8.310 nan 0.000 0.526 58 G N 0.788 109.609 108.800 0.034 0.000 2.750 58 G HA2 -0.246 3.714 3.960 0.000 0.000 0.228 58 G HA3 -0.246 3.714 3.960 0.000 0.000 0.228 58 G C 0.596 175.490 174.900 -0.009 0.000 1.367 58 G CA -0.177 44.929 45.100 0.009 0.000 0.871 58 G HN 0.512 nan 8.290 nan 0.000 0.560 59 S N -0.126 115.568 115.700 -0.010 0.000 2.400 59 S HA -0.123 4.347 4.470 0.000 0.000 0.232 59 S C 2.694 177.282 174.600 -0.021 0.000 1.025 59 S CA 2.462 60.653 58.200 -0.014 0.000 0.993 59 S CB -0.329 62.865 63.200 -0.010 0.000 0.808 59 S HN 1.837 nan 8.310 nan 0.000 0.478 60 S N 0.207 115.893 115.700 -0.024 0.000 2.503 60 S HA 0.337 4.807 4.470 0.000 0.000 0.217 60 S C 1.697 176.268 174.600 -0.049 0.000 0.999 60 S CA 0.775 58.957 58.200 -0.030 0.000 0.914 60 S CB -0.220 62.965 63.200 -0.026 0.000 0.782 60 S HN 0.764 nan 8.310 nan 0.000 0.520 61 G N 1.535 110.297 108.800 -0.064 0.000 2.189 61 G HA2 -0.346 3.614 3.960 0.000 0.000 0.267 61 G HA3 -0.346 3.614 3.960 0.000 0.000 0.267 61 G C 0.011 174.833 174.900 -0.130 0.000 0.975 61 G CA 0.623 45.653 45.100 -0.117 0.000 0.644 61 G HN 0.758 nan 8.290 nan 0.000 0.537 62 K N 0.515 120.868 120.400 -0.079 0.000 2.349 62 K HA 0.506 4.826 4.320 0.000 0.000 0.288 62 K C -0.319 176.241 176.600 -0.066 0.000 1.058 62 K CA -0.361 55.886 56.287 -0.067 0.000 0.953 62 K CB 0.710 33.184 32.500 -0.042 0.000 0.997 62 K HN 0.049 nan 8.250 nan 0.000 0.477 63 V N 4.825 124.696 119.914 -0.071 0.000 2.531 63 V HA 0.271 4.392 4.120 0.000 0.000 0.301 63 V C -0.730 175.383 176.094 0.032 0.000 1.034 63 V CA -0.806 61.470 62.300 -0.041 0.000 0.865 63 V CB 1.553 33.250 31.823 -0.211 0.000 0.995 63 V HN 0.830 nan 8.190 nan 0.000 0.424 64 Q N 3.254 123.075 119.800 0.035 0.000 2.356 64 Q HA 0.747 5.087 4.340 0.000 0.000 0.270 64 Q C -1.937 174.099 176.000 0.060 0.000 1.058 64 Q CA -0.496 55.315 55.803 0.012 0.000 0.802 64 Q CB 2.473 31.196 28.738 -0.025 0.000 1.303 64 Q HN 0.562 nan 8.270 nan 0.000 0.444 65 V N 3.729 123.691 119.914 0.080 0.000 2.435 65 V HA 0.443 4.563 4.120 0.000 0.000 0.290 65 V C -0.549 175.581 176.094 0.061 0.000 1.030 65 V CA -0.528 61.835 62.300 0.105 0.000 0.881 65 V CB 1.671 33.613 31.823 0.198 0.000 0.983 65 V HN 0.837 nan 8.190 nan 0.000 0.445 66 Q N 2.448 122.277 119.800 0.048 0.000 2.394 66 Q HA 0.795 5.135 4.340 0.000 0.000 0.273 66 Q C -1.630 174.398 176.000 0.046 0.000 1.089 66 Q CA -0.648 55.178 55.803 0.037 0.000 0.812 66 Q CB 3.006 31.753 28.738 0.016 0.000 1.353 66 Q HN 0.574 nan 8.270 nan 0.000 0.438 67 V N 1.332 121.275 119.914 0.049 0.000 2.709 67 V HA 0.693 4.813 4.120 0.000 0.000 0.308 67 V C -0.796 175.319 176.094 0.035 0.000 1.062 67 V CA -0.610 61.721 62.300 0.052 0.000 0.901 67 V CB 1.959 33.824 31.823 0.070 0.000 1.003 67 V HN 0.908 nan 8.190 nan 0.000 0.425 68 S N 2.807 118.525 115.700 0.030 0.000 2.595 68 S HA 0.915 5.385 4.470 0.000 0.000 0.281 68 S C -1.325 173.287 174.600 0.020 0.000 1.117 68 S CA -0.785 57.427 58.200 0.020 0.000 0.873 68 S CB 2.212 65.421 63.200 0.015 0.000 1.108 68 S HN 0.541 nan 8.310 nan 0.000 0.477 69 V N 2.354 122.276 119.914 0.013 0.000 2.569 69 V HA 0.547 4.667 4.120 0.000 0.000 0.301 69 V C 0.149 176.247 176.094 0.007 0.000 1.044 69 V CA -0.586 61.720 62.300 0.011 0.000 0.874 69 V CB 1.073 32.899 31.823 0.005 0.000 1.002 69 V HN 1.148 nan 8.190 nan 0.000 0.424 70 N N 3.550 122.255 118.700 0.008 0.000 2.708 70 N HA -0.210 4.530 4.740 0.000 0.000 0.249 70 N C 1.100 176.614 175.510 0.005 0.000 1.097 70 N CA 1.960 55.014 53.050 0.006 0.000 0.710 70 N CB -0.993 37.496 38.487 0.004 0.000 1.032 70 N HN 1.854 nan 8.380 nan 0.000 0.551 71 G N -1.049 107.755 108.800 0.007 0.000 2.184 71 G HA2 -0.377 3.583 3.960 0.000 0.000 0.264 71 G HA3 -0.377 3.583 3.960 0.000 0.000 0.264 71 G C 0.084 174.987 174.900 0.005 0.000 0.975 71 G CA 0.624 45.727 45.100 0.006 0.000 0.642 71 G HN 0.775 nan 8.290 nan 0.000 0.536 72 R N 0.985 121.488 120.500 0.005 0.000 2.294 72 R HA 0.543 4.883 4.340 0.000 0.000 0.319 72 R C -2.555 173.748 176.300 0.006 0.000 0.984 72 R CA -2.090 54.012 56.100 0.004 0.000 0.861 72 R CB 1.263 31.563 30.300 0.001 0.000 1.104 72 R HN 0.023 nan 8.270 nan 0.000 0.451 73 P HA 0.045 nan 4.420 nan 0.000 0.267 73 P C -0.933 176.374 177.300 0.012 0.000 1.205 73 P CA 0.136 63.243 63.100 0.012 0.000 0.765 73 P CB 1.185 32.892 31.700 0.013 0.000 0.828 74 S N 1.651 117.360 115.700 0.015 0.000 2.601 74 S HA 0.136 4.606 4.470 0.000 0.000 0.271 74 S C 0.041 174.660 174.600 0.033 0.000 1.305 74 S CA -0.316 57.889 58.200 0.007 0.000 1.022 74 S CB 0.227 63.429 63.200 0.004 0.000 0.940 74 S HN 0.469 nan 8.310 nan 0.000 0.525 75 D N 1.136 121.558 120.400 0.038 0.000 2.350 75 D HA 0.335 4.975 4.640 0.000 0.000 0.249 75 D C -0.735 175.691 176.300 0.210 0.000 1.119 75 D CA -0.016 54.056 54.000 0.120 0.000 0.886 75 D CB 0.348 41.248 40.800 0.166 0.000 1.195 75 D HN 0.276 nan 8.370 nan 0.000 0.437 76 L N 2.870 124.203 121.223 0.183 0.000 2.330 76 L HA 0.664 5.004 4.340 0.000 0.000 0.271 76 L C -0.577 176.381 176.870 0.147 0.000 1.013 76 L CA -1.219 53.732 54.840 0.184 0.000 0.816 76 L CB 1.868 43.989 42.059 0.103 0.000 1.287 76 L HN 0.170 nan 8.230 nan 0.000 0.435 77 V N 0.495 120.488 119.914 0.133 0.000 2.876 77 V HA 0.766 4.886 4.120 0.000 0.000 0.312 77 V C -0.380 175.766 176.094 0.086 0.000 1.085 77 V CA -0.453 61.863 62.300 0.027 0.000 0.945 77 V CB 2.017 33.770 31.823 -0.117 0.000 1.017 77 V HN 0.963 nan 8.190 nan 0.000 0.428 78 S N 1.602 117.349 115.700 0.079 0.000 2.588 78 S HA 1.007 5.477 4.470 0.000 0.000 0.269 78 S C -0.805 173.900 174.600 0.175 0.000 1.157 78 S CA -0.177 58.130 58.200 0.178 0.000 0.824 78 S CB 2.230 65.552 63.200 0.204 0.000 1.126 78 S HN 2.107 nan 8.310 nan 0.000 0.464 79 A N 0.461 123.445 122.820 0.272 0.000 2.586 79 A HA 0.782 5.102 4.320 0.000 0.000 0.291 79 A C -1.715 176.022 177.584 0.256 0.000 1.062 79 A CA -0.677 51.495 52.037 0.226 0.000 0.666 79 A CB 1.495 20.560 19.000 0.108 0.000 1.281 79 A HN 0.987 nan 8.150 nan 0.000 0.421 80 Q N 0.609 120.529 119.800 0.200 0.000 2.337 80 Q HA 0.708 5.048 4.340 0.000 0.000 0.266 80 Q C -1.809 174.228 176.000 0.062 0.000 1.023 80 Q CA -0.628 55.242 55.803 0.112 0.000 0.829 80 Q CB 2.038 30.880 28.738 0.173 0.000 1.306 80 Q HN 0.731 nan 8.270 nan 0.000 0.449 81 V N 4.846 124.778 119.914 0.030 0.000 2.735 81 V HA 0.561 4.681 4.120 0.000 0.000 0.310 81 V C -0.521 175.583 176.094 0.018 0.000 1.061 81 V CA -0.708 61.607 62.300 0.026 0.000 0.913 81 V CB 1.942 33.769 31.823 0.006 0.000 1.005 81 V HN 0.732 nan 8.190 nan 0.000 0.428 82 I N 4.840 125.410 120.570 -0.001 0.000 2.436 82 I HA 0.494 4.664 4.170 0.000 0.000 0.289 82 I C -0.828 175.288 176.117 -0.002 0.000 1.010 82 I CA -0.457 60.822 61.300 -0.035 0.000 1.098 82 I CB 1.804 39.776 38.000 -0.046 0.000 1.266 82 I HN 0.311 nan 8.210 nan 0.000 0.434 83 L N 4.777 126.006 121.223 0.011 0.000 2.317 83 L HA 0.350 4.690 4.340 0.000 0.000 0.281 83 L C 1.074 177.942 176.870 -0.003 0.000 1.024 83 L CA -0.524 54.328 54.840 0.021 0.000 0.810 83 L CB 1.633 43.734 42.059 0.070 0.000 1.240 83 L HN 0.738 nan 8.230 nan 0.000 0.427 84 T N 2.274 116.827 114.554 -0.001 0.000 3.799 84 T HA -0.268 4.082 4.350 0.000 0.000 0.358 84 T C 0.937 175.631 174.700 -0.009 0.000 0.759 84 T CA 1.240 63.337 62.100 -0.004 0.000 1.869 84 T CB -1.232 67.635 68.868 -0.002 0.000 1.837 84 T HN 0.894 nan 8.240 nan 0.000 0.762 85 N N -0.564 118.130 118.700 -0.011 0.000 2.714 85 N HA -0.200 4.540 4.740 0.000 0.000 0.250 85 N C 0.285 175.785 175.510 -0.016 0.000 1.117 85 N CA 2.181 55.226 53.050 -0.008 0.000 0.719 85 N CB -0.700 37.787 38.487 0.001 0.000 1.081 85 N HN 0.895 nan 8.380 nan 0.000 0.557 86 E N -1.637 118.538 120.200 -0.041 0.000 2.662 86 E HA 0.282 4.632 4.350 0.000 0.000 0.205 86 E C -0.840 175.677 176.600 -0.138 0.000 1.003 86 E CA -0.105 56.262 56.400 -0.056 0.000 1.685 86 E CB 0.005 29.685 29.700 -0.033 0.000 2.386 86 E HN 0.222 nan 8.360 nan 0.000 1.092 87 L N 2.337 123.463 121.223 -0.162 0.000 2.264 87 L HA 0.553 4.893 4.340 0.000 0.000 0.289 87 L C -1.347 175.258 176.870 -0.441 0.000 1.044 87 L CA -0.167 54.500 54.840 -0.288 0.000 0.807 87 L CB 0.932 42.897 42.059 -0.156 0.000 1.192 87 L HN 0.021 nan 8.230 nan 0.000 0.425 88 N N 4.507 122.689 118.700 -0.864 0.000 2.362 88 N HA 0.637 5.377 4.740 0.000 0.000 0.298 88 N C -1.624 173.167 175.510 -1.198 0.000 1.048 88 N CA -0.120 52.261 53.050 -1.114 0.000 0.858 88 N CB 1.276 38.456 38.487 -2.178 0.000 1.218 88 N HN 0.301 nan 8.380 nan 0.000 0.488 89 F N 0.734 120.352 119.950 -0.553 0.000 2.518 89 F HA 0.675 5.203 4.527 0.000 0.000 0.323 89 F C -0.049 175.568 175.800 -0.304 0.000 1.129 89 F CA -1.092 56.705 58.000 -0.337 0.000 0.920 89 F CB 1.685 40.575 39.000 -0.184 0.000 1.160 89 F HN 0.375 nan 8.300 nan 0.000 0.440 90 A N 5.043 127.781 122.820 -0.138 0.000 2.303 90 A HA 0.879 5.199 4.320 0.000 0.000 0.320 90 A C -1.127 176.316 177.584 -0.236 0.000 1.192 90 A CA -0.557 51.199 52.037 -0.469 0.000 0.821 90 A CB 0.577 18.853 19.000 -1.206 0.000 1.188 90 A HN 0.797 nan 8.150 nan 0.000 0.492 91 L N 2.850 124.051 121.223 -0.037 0.000 2.365 91 L HA 0.716 5.056 4.340 0.000 0.000 0.273 91 L C -0.906 176.118 176.870 0.256 0.000 1.000 91 L CA -0.950 53.964 54.840 0.124 0.000 0.819 91 L CB 2.040 44.155 42.059 0.093 0.000 1.284 91 L HN 0.401 nan 8.230 nan 0.000 0.418 92 V N 1.239 121.300 119.914 0.246 0.000 2.638 92 V HA 0.768 4.888 4.120 0.000 0.000 0.306 92 V C 0.226 176.444 176.094 0.206 0.000 1.052 92 V CA -0.481 61.973 62.300 0.257 0.000 0.885 92 V CB 1.873 33.870 31.823 0.290 0.000 0.999 92 V HN 0.882 nan 8.190 nan 0.000 0.424 93 G N 2.143 111.062 108.800 0.197 0.000 2.511 93 G HA2 0.831 4.791 3.960 0.000 0.000 0.318 93 G HA3 0.831 4.791 3.960 0.000 0.000 0.318 93 G C -0.648 174.411 174.900 0.266 0.000 1.210 93 G CA -0.326 44.905 45.100 0.219 0.000 0.969 93 G HN 1.077 nan 8.290 nan 0.000 0.484 94 S N -0.781 115.055 115.700 0.228 0.000 2.537 94 S HA 0.651 5.121 4.470 0.000 0.000 0.270 94 S C -1.508 173.026 174.600 -0.111 0.000 1.142 94 S CA -0.870 57.409 58.200 0.132 0.000 0.870 94 S CB 2.518 65.775 63.200 0.096 0.000 1.112 94 S HN 0.686 nan 8.310 nan 0.000 0.466 95 E N 0.791 120.790 120.200 -0.335 0.000 2.224 95 E HA 0.487 4.837 4.350 0.000 0.000 0.265 95 E C -0.670 175.786 176.600 -0.240 0.000 0.878 95 E CA -0.556 55.530 56.400 -0.524 0.000 0.759 95 E CB 1.476 30.432 29.700 -1.240 0.000 1.164 95 E HN 0.710 nan 8.360 nan 0.000 0.414 96 D N 2.378 122.684 120.400 -0.158 0.000 2.398 96 D HA 0.257 4.897 4.640 0.000 0.000 0.210 96 D C 0.695 176.952 176.300 -0.071 0.000 1.094 96 D CA 0.170 54.121 54.000 -0.083 0.000 0.839 96 D CB 0.590 41.363 40.800 -0.045 0.000 0.963 96 D HN 0.400 nan 8.370 nan 0.000 0.506 97 G N -0.357 108.386 108.800 -0.095 0.000 3.100 97 G HA2 0.374 4.334 3.960 0.000 0.000 0.174 97 G HA3 0.374 4.334 3.960 0.000 0.000 0.174 97 G C 0.400 175.263 174.900 -0.061 0.000 1.136 97 G CA 0.085 45.148 45.100 -0.062 0.000 0.881 97 G HN 0.128 nan 8.290 nan 0.000 0.616 98 T N -1.846 112.683 114.554 -0.041 0.000 3.003 98 T HA 0.138 4.488 4.350 0.000 0.000 0.261 98 T C 1.122 175.815 174.700 -0.012 0.000 1.003 98 T CA 1.185 63.272 62.100 -0.022 0.000 0.917 98 T CB 0.422 69.285 68.868 -0.009 0.000 1.084 98 T HN 0.402 nan 8.240 nan 0.000 0.522 99 D N 1.575 121.961 120.400 -0.023 0.000 2.347 99 D HA -0.022 4.618 4.640 0.000 0.000 0.213 99 D C 0.334 176.645 176.300 0.018 0.000 0.985 99 D CA -0.029 53.969 54.000 -0.003 0.000 0.879 99 D CB -0.751 40.046 40.800 -0.005 0.000 0.919 99 D HN 0.228 nan 8.370 nan 0.000 0.526 100 N N 1.492 120.191 118.700 -0.001 0.000 2.721 100 N HA -0.168 4.572 4.740 0.000 0.000 0.249 100 N C 0.090 175.711 175.510 0.185 0.000 1.072 100 N CA 1.210 54.323 53.050 0.105 0.000 0.710 100 N CB -1.496 37.119 38.487 0.213 0.000 0.993 100 N HN 0.625 nan 8.380 nan 0.000 0.547 101 D N -1.402 119.035 120.400 0.062 0.000 2.323 101 D HA -0.114 4.526 4.640 0.000 0.000 0.209 101 D C 0.723 177.125 176.300 0.170 0.000 0.973 101 D CA 0.251 54.309 54.000 0.097 0.000 0.874 101 D CB -0.390 40.433 40.800 0.039 0.000 0.930 101 D HN 0.506 nan 8.370 nan 0.000 0.521 102 Y N 0.374 120.687 120.300 0.020 0.000 4.236 102 Y HA -0.295 4.255 4.550 -0.000 0.000 0.220 102 Y C 0.667 176.588 175.900 0.035 0.000 1.115 102 Y CA 0.871 58.988 58.100 0.029 0.000 1.811 102 Y CB -2.368 36.108 38.460 0.027 0.000 1.581 102 Y HN 0.361 nan 8.280 nan 0.000 0.643 103 N N -1.811 116.934 118.700 0.074 0.000 2.204 103 N HA 0.049 4.789 4.740 0.000 0.000 0.219 103 N C 0.668 176.212 175.510 0.057 0.000 1.151 103 N CA 0.572 53.665 53.050 0.070 0.000 0.867 103 N CB 0.162 38.676 38.487 0.045 0.000 1.043 103 N HN 0.235 nan 8.380 nan 0.000 0.516 104 D N 1.089 121.503 120.400 0.024 0.000 2.117 104 D HA -0.015 4.625 4.640 0.000 0.000 0.197 104 D C 0.204 176.540 176.300 0.061 0.000 0.987 104 D CA 1.221 55.233 54.000 0.020 0.000 0.829 104 D CB 0.116 40.901 40.800 -0.024 0.000 0.961 104 D HN 0.484 nan 8.370 nan 0.000 0.460 105 A N 0.520 123.390 122.820 0.083 0.000 2.343 105 A HA 0.542 4.862 4.320 0.000 0.000 0.308 105 A C -0.749 176.935 177.584 0.167 0.000 1.092 105 A CA -0.552 51.563 52.037 0.130 0.000 0.751 105 A CB 1.930 21.004 19.000 0.123 0.000 1.203 105 A HN -0.077 nan 8.150 nan 0.000 0.452 106 V N 2.802 122.854 119.914 0.229 0.000 2.459 106 V HA 0.570 4.690 4.120 0.000 0.000 0.295 106 V C -0.406 175.902 176.094 0.357 0.000 1.029 106 V CA -0.461 61.995 62.300 0.261 0.000 0.874 106 V CB 1.605 33.554 31.823 0.210 0.000 0.985 106 V HN 0.671 nan 8.190 nan 0.000 0.438 107 V N 5.220 125.315 119.914 0.301 0.000 2.588 107 V HA 0.560 4.680 4.120 0.000 0.000 0.304 107 V C -0.486 175.781 176.094 0.288 0.000 1.042 107 V CA -0.612 61.869 62.300 0.302 0.000 0.877 107 V CB 2.132 34.116 31.823 0.268 0.000 0.996 107 V HN 0.585 nan 8.190 nan 0.000 0.425 108 V N 6.077 126.175 119.914 0.308 0.000 2.487 108 V HA 0.548 4.668 4.120 0.000 0.000 0.298 108 V C -0.357 175.884 176.094 0.245 0.000 1.028 108 V CA -0.406 62.058 62.300 0.273 0.000 0.860 108 V CB 1.898 33.925 31.823 0.340 0.000 0.991 108 V HN 0.699 nan 8.190 nan 0.000 0.427 109 I N 6.163 126.846 120.570 0.189 0.000 2.404 109 I HA 0.511 4.681 4.170 0.000 0.000 0.293 109 I C -0.458 175.778 176.117 0.198 0.000 0.992 109 I CA -0.352 61.086 61.300 0.230 0.000 1.149 109 I CB 1.748 39.823 38.000 0.125 0.000 1.315 109 I HN 0.779 nan 8.210 nan 0.000 0.446 110 N N 6.565 125.405 118.700 0.233 0.000 2.225 110 N HA 0.543 5.283 4.740 0.000 0.000 0.298 110 N C -1.704 173.936 175.510 0.216 0.000 1.076 110 N CA -0.669 52.372 53.050 -0.015 0.000 0.792 110 N CB 2.434 40.817 38.487 -0.173 0.000 1.498 110 N HN 0.737 nan 8.380 nan 0.000 0.474 111 W N -0.167 121.025 121.300 -0.180 0.000 3.059 111 W HA 0.640 5.300 4.660 0.000 0.000 0.329 111 W C -3.151 173.283 176.519 -0.141 0.000 1.246 111 W CA -1.509 55.782 57.345 -0.091 0.000 1.190 111 W CB 0.306 29.760 29.460 -0.011 0.000 1.423 111 W HN 0.293 nan 8.180 nan 0.000 0.571 112 P HA 0.297 nan 4.420 nan 0.000 0.274 112 P C -0.568 176.791 177.300 0.099 0.000 1.256 112 P CA -0.009 63.217 63.100 0.209 0.000 0.795 112 P CB 1.560 33.344 31.700 0.139 0.000 1.038 113 L N -0.546 120.740 121.223 0.105 0.000 2.335 113 L HA 0.746 5.086 4.340 0.000 0.000 0.268 113 L C 1.057 177.950 176.870 0.038 0.000 1.016 113 L CA -0.434 54.441 54.840 0.058 0.000 0.805 113 L CB 0.800 42.894 42.059 0.058 0.000 1.311 113 L HN 0.760 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 3.960 3.960 0.000 0.000 0.244 114 G HA3 0.000 3.960 3.960 0.000 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