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 1gif_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPMFIVNTNV PRASVPDGFL SELTQQLAQA TGKPPQYIAV HVVPDQLMAF DATA SEQUENCE GGSSEPCALC SLHSIGKIGG AQNRSYSKLL CGLLAERLRI SPDRVYINYY DATA SEQUENCE DMNAANVGWN NSTFA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.040 0.000 1.140 1 M CA 0.000 55.190 55.300 -0.183 0.000 0.988 1 M CB 0.000 32.296 32.600 -0.506 0.000 1.302 2 P HA 0.659 nan 4.420 nan 0.000 0.292 2 P C -1.318 176.035 177.300 0.089 0.000 1.311 2 P CA -0.491 62.640 63.100 0.051 0.000 0.995 2 P CB 1.664 33.378 31.700 0.023 0.000 1.387 3 M N 0.964 120.655 119.600 0.152 0.000 2.263 3 M HA 0.475 4.954 4.480 -0.001 0.000 0.295 3 M C -1.251 175.215 176.300 0.277 0.000 1.028 3 M CA -0.477 54.923 55.300 0.167 0.000 0.921 3 M CB 2.138 34.796 32.600 0.096 0.000 1.601 3 M HN 0.197 nan 8.290 nan 0.000 0.440 4 F N 4.391 124.383 119.950 0.070 0.000 2.493 4 F HA 0.789 5.315 4.527 -0.001 0.000 0.329 4 F C -1.671 174.171 175.800 0.069 0.000 1.126 4 F CA -0.921 57.113 58.000 0.057 0.000 0.937 4 F CB 1.037 40.033 39.000 -0.006 0.000 1.146 4 F HN 0.475 nan 8.300 nan 0.000 0.442 5 I N 6.274 126.420 120.570 -0.706 0.000 2.465 5 I HA 0.527 4.696 4.170 -0.001 0.000 0.291 5 I C -1.165 174.482 176.117 -0.783 0.000 1.014 5 I CA -0.889 60.072 61.300 -0.565 0.000 1.093 5 I CB 2.106 39.943 38.000 -0.272 0.000 1.267 5 I HN 0.306 nan 8.210 nan 0.000 0.431 6 V N 5.602 125.202 119.914 -0.523 0.000 2.487 6 V HA 0.475 4.594 4.120 -0.001 0.000 0.298 6 V C -0.508 175.473 176.094 -0.188 0.000 1.028 6 V CA -0.752 61.360 62.300 -0.313 0.000 0.860 6 V CB 1.652 33.430 31.823 -0.075 0.000 0.991 6 V HN 0.667 nan 8.190 nan 0.000 0.427 7 N N 2.473 121.098 118.700 -0.126 0.000 2.407 7 N HA 0.586 5.325 4.740 -0.001 0.000 0.277 7 N C -0.721 174.773 175.510 -0.027 0.000 0.995 7 N CA -0.232 52.767 53.050 -0.085 0.000 0.903 7 N CB 2.589 41.030 38.487 -0.078 0.000 1.218 7 N HN 0.707 nan 8.380 nan 0.000 0.487 8 T N -0.012 114.532 114.554 -0.017 0.000 2.843 8 T HA 0.211 4.560 4.350 -0.001 0.000 0.302 8 T C 0.148 174.846 174.700 -0.003 0.000 1.232 8 T CA -0.660 61.439 62.100 -0.002 0.000 1.009 8 T CB 0.907 69.775 68.868 -0.000 0.000 1.254 8 T HN 0.559 nan 8.240 nan 0.000 0.504 9 N N 1.709 120.409 118.700 -0.001 0.000 2.336 9 N HA 0.091 4.830 4.740 -0.001 0.000 0.189 9 N C 0.329 175.832 175.510 -0.011 0.000 1.113 9 N CA -0.076 52.973 53.050 -0.002 0.000 0.858 9 N CB -0.166 38.324 38.487 0.005 0.000 0.970 9 N HN 0.282 nan 8.380 nan 0.000 0.471 10 V N 2.698 122.600 119.914 -0.020 0.000 2.715 10 V HA 0.203 4.322 4.120 -0.001 0.000 0.299 10 V C -1.969 174.111 176.094 -0.025 0.000 1.054 10 V CA -1.325 60.957 62.300 -0.030 0.000 1.077 10 V CB 1.149 32.944 31.823 -0.048 0.000 0.972 10 V HN 0.155 nan 8.190 nan 0.000 0.484 11 P HA 0.138 nan 4.420 nan 0.000 0.271 11 P C 0.488 177.776 177.300 -0.019 0.000 1.216 11 P CA -0.199 62.891 63.100 -0.017 0.000 0.776 11 P CB 0.550 32.240 31.700 -0.017 0.000 0.881 12 R N 3.371 123.867 120.500 -0.007 0.000 2.103 12 R HA -0.220 4.120 4.340 -0.001 0.000 0.242 12 R C 1.878 178.173 176.300 -0.008 0.000 1.142 12 R CA 2.154 58.254 56.100 0.000 0.000 0.960 12 R CB -0.936 29.371 30.300 0.012 0.000 0.858 12 R HN 0.527 nan 8.270 nan 0.000 0.439 13 A N -0.520 122.294 122.820 -0.010 0.000 2.125 13 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 13 A C 2.008 179.576 177.584 -0.027 0.000 1.156 13 A CA 1.629 53.659 52.037 -0.012 0.000 0.671 13 A CB -0.261 18.733 19.000 -0.010 0.000 0.794 13 A HN 0.389 nan 8.150 nan 0.000 0.459 14 S N -0.849 114.826 115.700 -0.042 0.000 2.558 14 S HA 0.140 4.609 4.470 -0.001 0.000 0.217 14 S C 0.463 174.999 174.600 -0.107 0.000 0.975 14 S CA -0.088 58.072 58.200 -0.066 0.000 0.912 14 S CB -0.156 62.999 63.200 -0.074 0.000 0.776 14 S HN 0.233 nan 8.310 nan 0.000 0.526 15 V N 5.130 124.985 119.914 -0.097 0.000 2.427 15 V HA 0.218 4.337 4.120 -0.001 0.000 0.268 15 V C -2.023 174.017 176.094 -0.090 0.000 1.046 15 V CA -1.853 60.355 62.300 -0.153 0.000 0.970 15 V CB 0.377 32.163 31.823 -0.062 0.000 1.001 15 V HN 0.224 nan 8.190 nan 0.000 0.476 16 P HA 0.117 nan 4.420 nan 0.000 0.271 16 P C -0.463 176.882 177.300 0.074 0.000 1.218 16 P CA -0.327 62.761 63.100 -0.020 0.000 0.780 16 P CB 0.488 32.176 31.700 -0.021 0.000 0.901 17 D N 0.747 121.183 120.400 0.059 0.000 2.488 17 D HA 0.264 4.903 4.640 -0.001 0.000 0.238 17 D C 1.474 177.835 176.300 0.101 0.000 1.138 17 D CA 1.773 55.817 54.000 0.073 0.000 0.873 17 D CB -0.142 40.686 40.800 0.047 0.000 1.183 17 D HN 0.679 nan 8.370 nan 0.000 0.458 18 G N 2.987 111.854 108.800 0.113 0.000 2.258 18 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.233 18 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.233 18 G C 0.951 175.949 174.900 0.163 0.000 1.006 18 G CA 0.227 45.394 45.100 0.111 0.000 0.620 18 G HN 0.529 nan 8.290 nan 0.000 0.511 19 F N 1.346 121.315 119.950 0.032 0.000 2.087 19 F HA -0.025 4.501 4.527 -0.001 0.000 0.299 19 F C 2.503 178.335 175.800 0.055 0.000 1.100 19 F CA 2.490 60.516 58.000 0.042 0.000 1.226 19 F CB -0.425 38.602 39.000 0.046 0.000 0.983 19 F HN 0.202 nan 8.300 nan 0.000 0.479 20 L N -0.364 120.862 121.223 0.005 0.000 2.042 20 L HA -0.234 4.105 4.340 -0.001 0.000 0.210 20 L C 2.612 179.432 176.870 -0.084 0.000 1.076 20 L CA 2.020 56.817 54.840 -0.072 0.000 0.749 20 L CB -1.403 40.672 42.059 0.026 0.000 0.893 20 L HN 0.049 nan 8.230 nan 0.000 0.432 21 S N -0.987 114.697 115.700 -0.027 0.000 2.356 21 S HA -0.256 4.213 4.470 -0.001 0.000 0.223 21 S C 1.928 176.498 174.600 -0.051 0.000 1.032 21 S CA 1.438 59.623 58.200 -0.025 0.000 1.005 21 S CB -0.297 62.906 63.200 0.005 0.000 0.867 21 S HN 0.541 nan 8.310 nan 0.000 0.449 22 E N 1.094 121.264 120.200 -0.050 0.000 2.085 22 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 22 E C 1.998 178.522 176.600 -0.125 0.000 0.994 22 E CA 1.057 57.424 56.400 -0.055 0.000 0.801 22 E CB -0.231 29.475 29.700 0.011 0.000 0.743 22 E HN 0.427 nan 8.360 nan 0.000 0.453 23 L N 0.405 121.482 121.223 -0.243 0.000 2.017 23 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 23 L C 2.715 179.488 176.870 -0.162 0.000 1.073 23 L CA 1.742 56.422 54.840 -0.267 0.000 0.745 23 L CB -0.608 41.235 42.059 -0.361 0.000 0.894 23 L HN 0.242 nan 8.230 nan 0.000 0.432 24 T N -0.938 113.549 114.554 -0.111 0.000 2.720 24 T HA -0.256 4.093 4.350 -0.001 0.000 0.268 24 T C 1.878 176.533 174.700 -0.075 0.000 1.037 24 T CA 1.450 63.507 62.100 -0.072 0.000 1.144 24 T CB -0.204 68.637 68.868 -0.045 0.000 0.864 24 T HN 0.385 nan 8.240 nan 0.000 0.444 25 Q N 0.485 120.243 119.800 -0.069 0.000 2.050 25 Q HA -0.081 4.258 4.340 -0.001 0.000 0.202 25 Q C 2.756 178.719 176.000 -0.062 0.000 0.980 25 Q CA 1.068 56.837 55.803 -0.057 0.000 0.840 25 Q CB -0.110 28.603 28.738 -0.041 0.000 0.898 25 Q HN 0.472 nan 8.270 nan 0.000 0.424 26 Q N 0.311 120.066 119.800 -0.075 0.000 2.119 26 Q HA -0.107 4.232 4.340 -0.001 0.000 0.201 26 Q C 2.222 178.169 176.000 -0.087 0.000 0.972 26 Q CA 1.032 56.792 55.803 -0.072 0.000 0.847 26 Q CB -0.097 28.592 28.738 -0.083 0.000 0.903 26 Q HN 0.431 nan 8.270 nan 0.000 0.433 27 L N 0.168 121.314 121.223 -0.129 0.000 2.093 27 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 27 L C 2.503 179.316 176.870 -0.094 0.000 1.085 27 L CA 0.856 55.606 54.840 -0.151 0.000 0.755 27 L CB -0.568 41.375 42.059 -0.193 0.000 0.904 27 L HN 0.126 nan 8.230 nan 0.000 0.435 28 A N -0.396 122.377 122.820 -0.078 0.000 1.883 28 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 28 A C 2.216 179.773 177.584 -0.045 0.000 1.186 28 A CA 1.648 53.645 52.037 -0.066 0.000 0.624 28 A CB -0.467 18.488 19.000 -0.075 0.000 0.822 28 A HN 0.478 nan 8.150 nan 0.000 0.444 29 Q N -0.915 118.862 119.800 -0.038 0.000 2.119 29 Q HA -0.059 4.280 4.340 -0.001 0.000 0.201 29 Q C 2.397 178.402 176.000 0.008 0.000 0.972 29 Q CA 1.212 57.004 55.803 -0.018 0.000 0.847 29 Q CB -0.322 28.406 28.738 -0.017 0.000 0.903 29 Q HN 0.693 nan 8.270 nan 0.000 0.433 30 A N 0.923 123.755 122.820 0.020 0.000 1.929 30 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 30 A C 2.188 179.878 177.584 0.176 0.000 1.176 30 A CA 1.746 53.847 52.037 0.105 0.000 0.628 30 A CB -0.472 18.617 19.000 0.149 0.000 0.816 30 A HN 0.476 nan 8.150 nan 0.000 0.444 31 T N -5.048 109.554 114.554 0.080 0.000 3.044 31 T HA 0.412 4.761 4.350 -0.001 0.000 0.250 31 T C 1.349 176.082 174.700 0.056 0.000 1.081 31 T CA 1.069 63.229 62.100 0.101 0.000 1.040 31 T CB 0.224 69.091 68.868 -0.001 0.000 0.962 31 T HN 1.660 nan 8.240 nan 0.000 0.506 32 G N 1.514 110.327 108.800 0.022 0.000 2.147 32 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.244 32 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.244 32 G C -0.172 174.723 174.900 -0.008 0.000 1.005 32 G CA 0.126 45.229 45.100 0.004 0.000 0.713 32 G HN 0.653 nan 8.290 nan 0.000 0.515 33 K N 0.894 121.283 120.400 -0.018 0.000 2.164 33 K HA 0.518 4.837 4.320 -0.001 0.000 0.258 33 K C -2.390 174.116 176.600 -0.157 0.000 0.951 33 K CA -2.144 54.125 56.287 -0.029 0.000 0.844 33 K CB 2.036 34.578 32.500 0.070 0.000 1.099 33 K HN -0.028 nan 8.250 nan 0.000 0.435 34 P HA 0.036 nan 4.420 nan 0.000 0.268 34 P C -2.231 174.832 177.300 -0.395 0.000 1.205 34 P CA -1.358 61.499 63.100 -0.403 0.000 0.771 34 P CB 0.198 31.523 31.700 -0.625 0.000 0.858 35 P HA -0.227 nan 4.420 nan 0.000 0.218 35 P C 1.600 178.823 177.300 -0.129 0.000 1.146 35 P CA 1.634 64.648 63.100 -0.143 0.000 0.813 35 P CB -0.308 31.333 31.700 -0.099 0.000 0.778 36 Q N -1.318 118.357 119.800 -0.208 0.000 2.152 36 Q HA -0.213 4.126 4.340 -0.001 0.000 0.206 36 Q C 1.276 177.293 176.000 0.027 0.000 0.985 36 Q CA 1.632 57.368 55.803 -0.111 0.000 0.863 36 Q CB -1.384 27.250 28.738 -0.172 0.000 0.904 36 Q HN 0.351 nan 8.270 nan 0.000 0.422 37 Y N 0.638 120.890 120.300 -0.081 0.000 2.482 37 Y HA 0.341 4.890 4.550 -0.002 0.000 0.270 37 Y C 1.169 177.017 175.900 -0.086 0.000 1.152 37 Y CA -1.192 56.834 58.100 -0.124 0.000 1.292 37 Y CB 0.133 38.483 38.460 -0.184 0.000 1.070 37 Y HN -0.001 nan 8.280 nan 0.000 0.528 38 I N 1.047 121.670 120.570 0.088 0.000 2.395 38 I HA 0.394 4.563 4.170 -0.001 0.000 0.289 38 I C 0.222 176.374 176.117 0.058 0.000 1.023 38 I CA -0.632 60.702 61.300 0.056 0.000 1.350 38 I CB 0.866 38.872 38.000 0.010 0.000 1.409 38 I HN -0.033 nan 8.210 nan 0.000 0.507 39 A N 6.746 129.609 122.820 0.072 0.000 2.330 39 A HA 0.782 5.102 4.320 -0.001 0.000 0.327 39 A C -0.755 176.890 177.584 0.103 0.000 1.155 39 A CA -0.468 51.613 52.037 0.074 0.000 0.803 39 A CB 1.514 20.553 19.000 0.065 0.000 1.208 39 A HN 0.466 nan 8.150 nan 0.000 0.477 40 V N 2.681 122.652 119.914 0.096 0.000 2.709 40 V HA 0.470 4.590 4.120 -0.001 0.000 0.308 40 V C -0.709 175.477 176.094 0.153 0.000 1.062 40 V CA -0.392 61.987 62.300 0.133 0.000 0.901 40 V CB 1.873 33.749 31.823 0.089 0.000 1.003 40 V HN 1.013 nan 8.190 nan 0.000 0.425 41 H N 3.209 122.282 119.070 0.005 0.000 3.018 41 H HA 0.684 5.239 4.556 -0.001 0.000 0.334 41 H C -1.912 173.402 175.328 -0.024 0.000 0.983 41 H CA -0.540 55.502 56.048 -0.011 0.000 1.363 41 H CB 2.022 31.765 29.762 -0.032 0.000 1.668 41 H HN 0.458 nan 8.280 nan 0.000 0.513 42 V N 6.269 126.294 119.914 0.184 0.000 2.417 42 V HA 0.244 4.363 4.120 -0.001 0.000 0.291 42 V C -0.326 175.780 176.094 0.020 0.000 1.024 42 V CA -0.680 61.666 62.300 0.077 0.000 0.861 42 V CB 1.590 33.542 31.823 0.215 0.000 0.985 42 V HN 0.523 nan 8.190 nan 0.000 0.436 43 V N 7.684 127.546 119.914 -0.087 0.000 2.305 43 V HA 0.397 4.516 4.120 -0.001 0.000 0.275 43 V C -2.241 173.840 176.094 -0.021 0.000 1.020 43 V CA -1.396 60.865 62.300 -0.065 0.000 0.811 43 V CB 1.370 33.093 31.823 -0.166 0.000 1.031 43 V HN 0.721 nan 8.190 nan 0.000 0.439 44 P HA 0.427 nan 4.420 nan 0.000 0.297 44 P C -0.208 177.093 177.300 0.002 0.000 1.307 44 P CA -0.223 62.880 63.100 0.005 0.000 0.773 44 P CB 0.644 32.349 31.700 0.010 0.000 1.265 45 D N -3.138 117.262 120.400 -0.001 0.000 2.911 45 D HA -0.126 4.513 4.640 -0.001 0.000 0.227 45 D C -0.137 176.164 176.300 0.002 0.000 1.164 45 D CA 1.028 55.029 54.000 0.001 0.000 0.782 45 D CB -0.880 39.923 40.800 0.005 0.000 1.094 45 D HN 0.368 nan 8.370 nan 0.000 0.425 46 Q N -0.083 119.717 119.800 0.000 0.000 2.306 46 Q HA 0.408 4.747 4.340 -0.001 0.000 0.241 46 Q C 0.326 176.330 176.000 0.007 0.000 0.948 46 Q CA -0.670 55.134 55.803 0.002 0.000 0.886 46 Q CB 1.186 29.924 28.738 -0.001 0.000 1.227 46 Q HN 0.206 nan 8.270 nan 0.000 0.457 47 L N 3.109 124.337 121.223 0.008 0.000 2.295 47 L HA 0.347 4.686 4.340 -0.001 0.000 0.288 47 L C -0.769 176.111 176.870 0.016 0.000 1.079 47 L CA 0.784 55.630 54.840 0.011 0.000 0.830 47 L CB -0.244 41.820 42.059 0.009 0.000 1.200 47 L HN 0.587 nan 8.230 nan 0.000 0.438 48 M N 3.776 123.390 119.600 0.023 0.000 2.683 48 M HA 0.830 5.309 4.480 -0.001 0.000 0.274 48 M C -1.040 175.288 176.300 0.045 0.000 1.272 48 M CA -0.701 54.620 55.300 0.035 0.000 0.833 48 M CB 2.278 34.906 32.600 0.047 0.000 1.708 48 M HN 0.480 nan 8.290 nan 0.000 0.463 49 A N 1.046 123.901 122.820 0.059 0.000 2.572 49 A HA 0.904 5.223 4.320 -0.001 0.000 0.295 49 A C -2.318 175.334 177.584 0.114 0.000 1.072 49 A CA -0.474 51.607 52.037 0.074 0.000 0.691 49 A CB 1.748 20.773 19.000 0.043 0.000 1.291 49 A HN 0.716 nan 8.150 nan 0.000 0.404 50 F N 1.284 121.219 119.950 -0.026 0.000 2.579 50 F HA 0.554 5.080 4.527 -0.001 0.000 0.325 50 F C 0.912 176.691 175.800 -0.034 0.000 1.162 50 F CA 0.291 58.263 58.000 -0.046 0.000 0.946 50 F CB 1.832 40.770 39.000 -0.103 0.000 1.211 50 F HN 1.658 nan 8.300 nan 0.000 0.447 51 G N 3.065 111.877 108.800 0.020 0.000 2.153 51 G HA2 0.043 4.003 3.960 -0.001 0.000 0.252 51 G HA3 0.043 4.003 3.960 -0.001 0.000 0.252 51 G C 1.127 176.065 174.900 0.063 0.000 0.994 51 G CA 0.667 45.816 45.100 0.081 0.000 0.698 51 G HN 2.248 nan 8.290 nan 0.000 0.521 52 G N -1.847 106.978 108.800 0.042 0.000 2.159 52 G HA2 0.091 4.051 3.960 -0.001 0.000 0.256 52 G HA3 0.091 4.051 3.960 -0.001 0.000 0.256 52 G C 0.508 175.433 174.900 0.042 0.000 0.977 52 G CA 1.556 46.676 45.100 0.033 0.000 0.652 52 G HN 2.364 nan 8.290 nan 0.000 0.531 53 S N -0.718 115.021 115.700 0.064 0.000 2.568 53 S HA 0.726 5.195 4.470 -0.001 0.000 0.302 53 S C 0.974 175.606 174.600 0.053 0.000 1.082 53 S CA 0.747 58.977 58.200 0.051 0.000 1.009 53 S CB 1.867 65.096 63.200 0.049 0.000 1.069 53 S HN 1.466 nan 8.310 nan 0.000 0.500 54 S N 1.747 117.466 115.700 0.032 0.000 2.574 54 S HA 0.328 4.797 4.470 -0.001 0.000 0.242 54 S C -0.048 174.560 174.600 0.014 0.000 0.982 54 S CA -0.526 57.691 58.200 0.028 0.000 0.977 54 S CB -0.244 62.968 63.200 0.020 0.000 0.814 54 S HN 0.657 nan 8.310 nan 0.000 0.464 55 E N 3.231 123.435 120.200 0.007 0.000 2.409 55 E HA 0.323 4.673 4.350 -0.001 0.000 0.257 55 E C -2.559 174.024 176.600 -0.028 0.000 1.150 55 E CA -2.302 54.089 56.400 -0.016 0.000 0.942 55 E CB -0.302 29.382 29.700 -0.026 0.000 0.979 55 E HN 0.195 nan 8.360 nan 0.000 0.447 56 P HA -0.065 nan 4.420 nan 0.000 0.261 56 P C -0.516 176.732 177.300 -0.086 0.000 1.173 56 P CA 0.321 63.389 63.100 -0.053 0.000 0.760 56 P CB 0.217 31.882 31.700 -0.058 0.000 0.783 57 C N 1.186 120.447 119.300 -0.064 0.000 3.320 57 C HA 0.954 5.413 4.460 -0.001 0.000 0.335 57 C C -1.159 173.814 174.990 -0.028 0.000 1.430 57 C CA -0.942 58.017 59.018 -0.099 0.000 1.271 57 C CB 1.223 28.933 27.740 -0.050 0.000 1.609 57 C HN 0.674 nan 8.230 nan 0.000 0.457 58 A N 0.523 123.338 122.820 -0.008 0.000 2.574 58 A HA 0.833 5.153 4.320 -0.001 0.000 0.297 58 A C -1.718 175.927 177.584 0.101 0.000 1.062 58 A CA -0.460 51.601 52.037 0.040 0.000 0.686 58 A CB 1.050 20.070 19.000 0.033 0.000 1.285 58 A HN 1.126 nan 8.150 nan 0.000 0.403 59 L N 1.174 122.450 121.223 0.089 0.000 2.356 59 L HA 0.629 4.968 4.340 -0.001 0.000 0.277 59 L C -0.810 176.074 176.870 0.023 0.000 0.996 59 L CA -0.502 54.410 54.840 0.120 0.000 0.822 59 L CB 1.700 43.827 42.059 0.113 0.000 1.256 59 L HN 0.816 nan 8.230 nan 0.000 0.413 60 C N 0.812 120.122 119.300 0.016 0.000 3.044 60 C HA 0.873 5.332 4.460 -0.001 0.000 0.315 60 C C -0.111 174.824 174.990 -0.092 0.000 1.320 60 C CA -0.781 58.162 59.018 -0.125 0.000 1.582 60 C CB 2.182 29.869 27.740 -0.089 0.000 2.039 60 C HN 0.855 nan 8.230 nan 0.000 0.466 61 S N 0.421 116.029 115.700 -0.154 0.000 2.546 61 S HA 0.812 5.281 4.470 -0.001 0.000 0.274 61 S C -1.497 173.153 174.600 0.083 0.000 1.121 61 S CA -0.599 57.601 58.200 0.000 0.000 0.887 61 S CB 1.599 64.925 63.200 0.209 0.000 1.094 61 S HN 0.824 nan 8.310 nan 0.000 0.474 62 L N 2.065 123.343 121.223 0.092 0.000 2.376 62 L HA 0.689 5.029 4.340 -0.001 0.000 0.275 62 L C -1.773 175.207 176.870 0.183 0.000 0.987 62 L CA -0.146 54.843 54.840 0.249 0.000 0.828 62 L CB 1.234 43.437 42.059 0.239 0.000 1.249 62 L HN 0.936 nan 8.230 nan 0.000 0.409 63 H N 2.541 121.742 119.070 0.219 0.000 2.489 63 H HA 0.817 5.372 4.556 -0.001 0.000 0.343 63 H C -0.807 174.593 175.328 0.119 0.000 1.086 63 H CA -0.377 55.794 56.048 0.204 0.000 1.198 63 H CB 1.988 31.810 29.762 0.101 0.000 1.490 63 H HN 0.596 nan 8.280 nan 0.000 0.504 64 S N 2.144 117.974 115.700 0.215 0.000 2.541 64 S HA 0.470 4.939 4.470 -0.001 0.000 0.271 64 S C -0.880 173.764 174.600 0.074 0.000 1.133 64 S CA -0.756 57.509 58.200 0.108 0.000 0.876 64 S CB 0.795 64.040 63.200 0.074 0.000 1.105 64 S HN 0.555 nan 8.310 nan 0.000 0.470 65 I N 4.210 124.776 120.570 -0.008 0.000 2.269 65 I HA 0.477 4.646 4.170 -0.001 0.000 0.293 65 I C 0.969 177.074 176.117 -0.021 0.000 1.106 65 I CA 0.613 61.895 61.300 -0.030 0.000 1.248 65 I CB -0.045 37.876 38.000 -0.131 0.000 1.444 65 I HN 0.996 nan 8.210 nan 0.000 0.497 66 G N 5.598 114.409 108.800 0.019 0.000 2.828 66 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.463 66 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.463 66 G C 0.251 175.181 174.900 0.051 0.000 1.394 66 G CA -0.589 44.526 45.100 0.025 0.000 0.862 66 G HN 0.576 nan 8.290 nan 0.000 0.540 67 K N -2.348 118.088 120.400 0.060 0.000 3.339 67 K HA -0.148 4.171 4.320 -0.001 0.000 0.299 67 K C 0.352 177.058 176.600 0.178 0.000 1.270 67 K CA 1.644 57.997 56.287 0.110 0.000 0.875 67 K CB -1.799 30.782 32.500 0.135 0.000 1.298 67 K HN 1.006 nan 8.250 nan 0.000 0.485 68 I N 0.183 120.819 120.570 0.110 0.000 2.465 68 I HA 0.727 4.896 4.170 -0.001 0.000 0.291 68 I C 0.907 177.025 176.117 0.002 0.000 1.014 68 I CA -0.070 61.292 61.300 0.102 0.000 1.093 68 I CB 1.779 39.840 38.000 0.103 0.000 1.267 68 I HN 0.262 nan 8.210 nan 0.000 0.431 69 G N 2.872 111.626 108.800 -0.077 0.000 2.328 69 G HA2 0.390 4.349 3.960 -0.001 0.000 0.295 69 G HA3 0.390 4.349 3.960 -0.001 0.000 0.295 69 G C 0.408 175.212 174.900 -0.159 0.000 1.413 69 G CA -0.137 44.905 45.100 -0.096 0.000 0.817 69 G HN 0.749 nan 8.290 nan 0.000 0.546 70 G N 0.294 109.020 108.800 -0.124 0.000 2.719 70 G HA2 0.051 4.010 3.960 -0.001 0.000 0.219 70 G HA3 0.051 4.010 3.960 -0.001 0.000 0.219 70 G C 2.053 176.852 174.900 -0.168 0.000 1.234 70 G CA 3.179 48.203 45.100 -0.127 0.000 0.788 70 G HN 1.800 nan 8.290 nan 0.000 0.619 71 A N -0.243 122.481 122.820 -0.160 0.000 1.968 71 A HA 0.047 4.366 4.320 -0.001 0.000 0.217 71 A C 2.401 179.811 177.584 -0.290 0.000 1.169 71 A CA 2.000 53.927 52.037 -0.183 0.000 0.638 71 A CB -0.320 18.598 19.000 -0.137 0.000 0.812 71 A HN 0.463 nan 8.150 nan 0.000 0.446 72 Q N 0.413 120.003 119.800 -0.351 0.000 2.084 72 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 72 Q C 1.743 177.177 176.000 -0.944 0.000 0.978 72 Q CA 1.692 57.106 55.803 -0.648 0.000 0.844 72 Q CB -0.288 28.137 28.738 -0.522 0.000 0.898 72 Q HN 0.619 nan 8.270 nan 0.000 0.426 73 N N 0.310 118.633 118.700 -0.629 0.000 2.223 73 N HA -0.131 4.608 4.740 -0.001 0.000 0.185 73 N C 1.425 176.675 175.510 -0.432 0.000 1.016 73 N CA 0.973 53.587 53.050 -0.727 0.000 0.863 73 N CB -0.145 37.871 38.487 -0.785 0.000 0.983 73 N HN 0.190 nan 8.380 nan 0.000 0.429 74 R N 0.478 120.793 120.500 -0.309 0.000 2.073 74 R HA -0.034 4.305 4.340 -0.001 0.000 0.234 74 R C 2.030 178.247 176.300 -0.138 0.000 1.134 74 R CA 1.638 57.643 56.100 -0.159 0.000 0.952 74 R CB -0.045 30.179 30.300 -0.127 0.000 0.850 74 R HN 0.321 nan 8.270 nan 0.000 0.433 75 S N -0.273 115.276 115.700 -0.251 0.000 2.387 75 S HA -0.109 4.360 4.470 -0.001 0.000 0.226 75 S C 1.722 176.285 174.600 -0.061 0.000 1.026 75 S CA 0.760 58.854 58.200 -0.176 0.000 0.972 75 S CB -0.486 62.593 63.200 -0.201 0.000 0.814 75 S HN 0.281 nan 8.310 nan 0.000 0.477 76 Y N 2.882 123.154 120.300 -0.046 0.000 2.224 76 Y HA -0.034 4.515 4.550 -0.001 0.000 0.289 76 Y C 2.931 178.885 175.900 0.091 0.000 1.146 76 Y CA 0.218 58.329 58.100 0.019 0.000 1.182 76 Y CB -1.326 37.188 38.460 0.090 0.000 0.983 76 Y HN 0.212 nan 8.280 nan 0.000 0.524 77 S N -0.126 115.738 115.700 0.275 0.000 2.368 77 S HA -0.224 4.245 4.470 -0.001 0.000 0.225 77 S C 2.046 176.731 174.600 0.141 0.000 1.030 77 S CA 1.649 59.997 58.200 0.247 0.000 0.999 77 S CB -0.269 63.062 63.200 0.220 0.000 0.844 77 S HN 0.352 nan 8.310 nan 0.000 0.459 78 K N 1.491 121.943 120.400 0.086 0.000 2.026 78 K HA -0.061 4.258 4.320 -0.001 0.000 0.208 78 K C 2.031 178.665 176.600 0.058 0.000 1.048 78 K CA 1.085 57.404 56.287 0.054 0.000 0.929 78 K CB -0.603 31.910 32.500 0.021 0.000 0.713 78 K HN 0.273 nan 8.250 nan 0.000 0.439 79 L N 0.629 121.892 121.223 0.067 0.000 1.976 79 L HA -0.099 4.240 4.340 -0.001 0.000 0.209 79 L C 1.953 178.849 176.870 0.043 0.000 1.071 79 L CA 1.731 56.602 54.840 0.051 0.000 0.746 79 L CB -0.514 41.583 42.059 0.064 0.000 0.890 79 L HN 0.276 nan 8.230 nan 0.000 0.432 80 L N -1.121 120.133 121.223 0.050 0.000 2.056 80 L HA -0.238 4.101 4.340 -0.001 0.000 0.207 80 L C 2.626 179.554 176.870 0.097 0.000 1.078 80 L CA 1.350 56.212 54.840 0.036 0.000 0.749 80 L CB -0.940 41.115 42.059 -0.007 0.000 0.901 80 L HN 0.412 nan 8.230 nan 0.000 0.433 81 C N 0.214 119.575 119.300 0.102 0.000 2.422 81 C HA -0.069 4.391 4.460 -0.001 0.000 0.279 81 C C 2.910 177.938 174.990 0.063 0.000 1.305 81 C CA 0.698 59.766 59.018 0.083 0.000 1.757 81 C CB -1.617 26.162 27.740 0.066 0.000 1.962 81 C HN 0.706 nan 8.230 nan 0.000 0.499 82 G N 0.574 109.408 108.800 0.057 0.000 2.418 82 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.217 82 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.217 82 G C 1.526 176.462 174.900 0.061 0.000 1.158 82 G CA 0.641 45.768 45.100 0.046 0.000 0.771 82 G HN 0.508 nan 8.290 nan 0.000 0.545 83 L N 0.042 121.315 121.223 0.084 0.000 2.093 83 L HA 0.082 4.421 4.340 -0.001 0.000 0.208 83 L C 2.814 179.778 176.870 0.157 0.000 1.085 83 L CA 0.463 55.382 54.840 0.132 0.000 0.755 83 L CB -0.287 41.880 42.059 0.179 0.000 0.904 83 L HN 0.145 nan 8.230 nan 0.000 0.435 84 L N -0.655 120.661 121.223 0.155 0.000 2.131 84 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 84 L C 2.793 179.681 176.870 0.030 0.000 1.092 84 L CA 1.068 55.980 54.840 0.119 0.000 0.759 84 L CB -0.775 41.361 42.059 0.130 0.000 0.903 84 L HN 0.286 nan 8.230 nan 0.000 0.435 85 A N -0.039 122.799 122.820 0.029 0.000 1.872 85 A HA -0.177 4.143 4.320 -0.001 0.000 0.214 85 A C 2.173 179.752 177.584 -0.007 0.000 1.187 85 A CA 1.348 53.383 52.037 -0.002 0.000 0.614 85 A CB -0.294 18.705 19.000 -0.002 0.000 0.826 85 A HN 0.399 nan 8.150 nan 0.000 0.442 86 E N -0.850 119.357 120.200 0.011 0.000 2.076 86 E HA -0.100 4.249 4.350 -0.001 0.000 0.190 86 E C 2.276 178.867 176.600 -0.015 0.000 0.979 86 E CA 0.683 57.086 56.400 0.004 0.000 0.807 86 E CB -0.037 29.677 29.700 0.024 0.000 0.761 86 E HN 0.341 nan 8.360 nan 0.000 0.454 87 R N 0.152 120.641 120.500 -0.018 0.000 2.140 87 R HA 0.093 4.432 4.340 -0.001 0.000 0.213 87 R C 2.072 178.254 176.300 -0.198 0.000 1.059 87 R CA 0.639 56.678 56.100 -0.102 0.000 1.000 87 R CB -0.096 30.123 30.300 -0.135 0.000 0.910 87 R HN 0.219 nan 8.270 nan 0.000 0.455 88 L N 0.445 121.561 121.223 -0.178 0.000 2.664 88 L HA 0.239 4.578 4.340 -0.001 0.000 0.233 88 L C -0.107 176.701 176.870 -0.102 0.000 1.113 88 L CA -0.263 54.468 54.840 -0.182 0.000 0.896 88 L CB 0.236 42.181 42.059 -0.191 0.000 1.163 88 L HN -0.061 nan 8.230 nan 0.000 0.497 89 R N 0.151 120.607 120.500 -0.073 0.000 3.656 89 R HA -0.111 4.228 4.340 -0.001 0.000 0.297 89 R C -0.575 175.690 176.300 -0.058 0.000 1.166 89 R CA 0.648 56.714 56.100 -0.057 0.000 0.799 89 R CB -3.109 27.157 30.300 -0.056 0.000 1.285 89 R HN 0.305 nan 8.270 nan 0.000 0.477 90 I N 0.331 120.867 120.570 -0.057 0.000 2.353 90 I HA 0.181 4.350 4.170 -0.001 0.000 0.293 90 I C 1.097 177.166 176.117 -0.080 0.000 0.992 90 I CA -0.564 60.693 61.300 -0.072 0.000 1.268 90 I CB 1.725 39.685 38.000 -0.066 0.000 1.387 90 I HN 0.109 nan 8.210 nan 0.000 0.478 91 S N 7.421 123.056 115.700 -0.108 0.000 2.533 91 S HA 0.177 4.647 4.470 -0.001 0.000 0.282 91 S C -1.505 173.011 174.600 -0.140 0.000 1.304 91 S CA -1.017 57.116 58.200 -0.112 0.000 1.063 91 S CB 0.805 63.932 63.200 -0.122 0.000 0.881 91 S HN 0.382 nan 8.310 nan 0.000 0.493 92 P HA -0.091 nan 4.420 nan 0.000 0.221 92 P C 0.603 177.825 177.300 -0.130 0.000 1.145 92 P CA 0.981 64.032 63.100 -0.081 0.000 0.795 92 P CB -0.095 31.588 31.700 -0.028 0.000 0.775 93 D N -1.327 118.975 120.400 -0.163 0.000 2.336 93 D HA -0.063 4.576 4.640 -0.001 0.000 0.229 93 D C 0.960 176.967 176.300 -0.488 0.000 1.061 93 D CA 0.237 54.122 54.000 -0.190 0.000 0.875 93 D CB -0.461 40.279 40.800 -0.100 0.000 0.904 93 D HN 0.172 nan 8.370 nan 0.000 0.525 94 R N 0.048 120.149 120.500 -0.665 0.000 2.700 94 R HA 0.347 4.686 4.340 -0.001 0.000 0.377 94 R C -0.852 174.787 176.300 -1.103 0.000 1.130 94 R CA -0.211 55.072 56.100 -1.363 0.000 1.055 94 R CB 1.378 31.167 30.300 -0.852 0.000 1.387 94 R HN -0.025 nan 8.270 nan 0.000 0.580 95 V N 0.860 120.412 119.914 -0.604 0.000 2.709 95 V HA 0.408 4.527 4.120 -0.001 0.000 0.308 95 V C -1.246 174.867 176.094 0.032 0.000 1.062 95 V CA -0.910 61.282 62.300 -0.179 0.000 0.901 95 V CB 2.305 34.101 31.823 -0.044 0.000 1.003 95 V HN 0.054 nan 8.190 nan 0.000 0.425 96 Y N 3.901 124.340 120.300 0.231 0.000 2.409 96 Y HA 0.727 5.276 4.550 -0.001 0.000 0.343 96 Y C -0.147 175.797 175.900 0.074 0.000 0.973 96 Y CA -1.522 56.685 58.100 0.178 0.000 1.064 96 Y CB 2.014 40.572 38.460 0.164 0.000 1.207 96 Y HN 0.431 nan 8.280 nan 0.000 0.452 97 I N 3.808 124.494 120.570 0.193 0.000 2.447 97 I HA 0.326 4.496 4.170 -0.001 0.000 0.287 97 I C -0.808 175.133 176.117 -0.295 0.000 1.023 97 I CA -0.722 60.539 61.300 -0.066 0.000 1.083 97 I CB 1.396 39.310 38.000 -0.142 0.000 1.245 97 I HN 0.482 nan 8.210 nan 0.000 0.434 98 N N 5.263 123.777 118.700 -0.310 0.000 2.438 98 N HA 0.378 5.118 4.740 -0.001 0.000 0.282 98 N C -1.339 173.763 175.510 -0.680 0.000 1.037 98 N CA -0.328 52.475 53.050 -0.411 0.000 0.942 98 N CB 1.207 39.562 38.487 -0.221 0.000 1.136 98 N HN 0.313 nan 8.380 nan 0.000 0.481 99 Y N 1.722 121.737 120.300 -0.476 0.000 2.331 99 Y HA 0.367 4.916 4.550 -0.001 0.000 0.338 99 Y C -0.587 174.903 175.900 -0.684 0.000 0.992 99 Y CA -0.569 57.303 58.100 -0.379 0.000 1.121 99 Y CB 0.871 39.253 38.460 -0.129 0.000 1.184 99 Y HN 0.374 nan 8.280 nan 0.000 0.469 100 Y N 1.391 121.669 120.300 -0.038 0.000 2.361 100 Y HA 0.266 4.816 4.550 -0.001 0.000 0.337 100 Y C -0.464 175.452 175.900 0.027 0.000 0.965 100 Y CA -1.421 56.639 58.100 -0.067 0.000 1.091 100 Y CB 1.474 39.758 38.460 -0.293 0.000 1.182 100 Y HN 0.484 nan 8.280 nan 0.000 0.450 101 D N 4.293 124.798 120.400 0.176 0.000 2.380 101 D HA 0.234 4.873 4.640 -0.001 0.000 0.230 101 D C -0.614 175.772 176.300 0.143 0.000 1.154 101 D CA -0.203 53.878 54.000 0.135 0.000 0.859 101 D CB 0.593 41.444 40.800 0.086 0.000 1.045 101 D HN 0.335 nan 8.370 nan 0.000 0.495 102 M N 2.539 122.225 119.600 0.143 0.000 2.314 102 M HA 0.224 4.703 4.480 -0.001 0.000 0.342 102 M C 0.503 176.852 176.300 0.081 0.000 1.171 102 M CA -0.559 54.818 55.300 0.128 0.000 1.098 102 M CB 0.939 33.624 32.600 0.142 0.000 1.559 102 M HN 0.319 nan 8.290 nan 0.000 0.459 103 N N 1.013 119.760 118.700 0.079 0.000 2.488 103 N HA 0.231 4.970 4.740 -0.001 0.000 0.274 103 N C 0.600 176.152 175.510 0.070 0.000 1.111 103 N CA 0.110 53.198 53.050 0.063 0.000 0.974 103 N CB 1.564 40.088 38.487 0.062 0.000 1.089 103 N HN 0.747 nan 8.380 nan 0.000 0.465 104 A N 3.983 126.841 122.820 0.062 0.000 1.948 104 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 104 A C 1.976 179.645 177.584 0.142 0.000 1.177 104 A CA 2.057 54.155 52.037 0.101 0.000 0.636 104 A CB -0.671 18.384 19.000 0.091 0.000 0.815 104 A HN 0.791 nan 8.150 nan 0.000 0.449 105 A N -0.528 122.350 122.820 0.097 0.000 2.172 105 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 105 A C 1.379 179.010 177.584 0.078 0.000 1.154 105 A CA 1.259 53.346 52.037 0.084 0.000 0.701 105 A CB -0.358 18.676 19.000 0.058 0.000 0.789 105 A HN 0.506 nan 8.150 nan 0.000 0.465 106 N N -0.397 118.355 118.700 0.085 0.000 2.235 106 N HA 0.174 4.913 4.740 -0.001 0.000 0.209 106 N C -0.744 174.819 175.510 0.089 0.000 1.122 106 N CA 0.304 53.398 53.050 0.073 0.000 0.845 106 N CB 0.953 39.479 38.487 0.064 0.000 1.004 106 N HN 0.154 nan 8.380 nan 0.000 0.499 107 V N 0.345 120.343 119.914 0.141 0.000 2.376 107 V HA 0.584 4.703 4.120 -0.001 0.000 0.287 107 V C 0.614 176.820 176.094 0.188 0.000 1.015 107 V CA -1.152 61.266 62.300 0.196 0.000 0.834 107 V CB 1.307 33.313 31.823 0.304 0.000 1.001 107 V HN 0.096 nan 8.190 nan 0.000 0.428 108 G N 3.235 112.099 108.800 0.107 0.000 2.377 108 G HA2 0.550 4.509 3.960 -0.001 0.000 0.299 108 G HA3 0.550 4.509 3.960 -0.001 0.000 0.299 108 G C -1.487 173.477 174.900 0.107 0.000 1.150 108 G CA -0.389 44.736 45.100 0.042 0.000 0.847 108 G HN 0.836 nan 8.290 nan 0.000 0.501 109 W N 2.570 123.711 121.300 -0.266 0.000 3.707 109 W HA 0.414 5.074 4.660 -0.001 0.000 0.294 109 W C -0.344 176.016 176.519 -0.264 0.000 1.248 109 W CA -0.906 56.281 57.345 -0.263 0.000 1.217 109 W CB 0.878 30.086 29.460 -0.420 0.000 1.306 109 W HN 0.743 nan 8.180 nan 0.000 0.532 110 N N 4.892 123.024 118.700 -0.946 0.000 2.696 110 N HA -0.287 4.453 4.740 -0.001 0.000 0.256 110 N C 0.273 175.441 175.510 -0.570 0.000 1.031 110 N CA 1.891 54.319 53.050 -1.036 0.000 0.730 110 N CB -1.021 36.213 38.487 -2.089 0.000 0.894 110 N HN 0.680 nan 8.380 nan 0.000 0.544 111 N N -2.566 115.927 118.700 -0.345 0.000 2.863 111 N HA -0.214 4.525 4.740 -0.001 0.000 0.245 111 N C -0.166 175.234 175.510 -0.183 0.000 1.001 111 N CA 1.498 54.415 53.050 -0.222 0.000 0.901 111 N CB -1.397 36.971 38.487 -0.197 0.000 1.124 111 N HN 0.669 nan 8.380 nan 0.000 0.582 112 S N -1.960 113.616 115.700 -0.207 0.000 3.121 112 S HA 0.762 5.231 4.470 -0.001 0.000 0.324 112 S C -0.601 173.917 174.600 -0.137 0.000 1.192 112 S CA 0.300 58.412 58.200 -0.146 0.000 0.937 112 S CB 1.349 64.463 63.200 -0.143 0.000 1.336 112 S HN 0.368 nan 8.310 nan 0.000 0.664 113 T N -0.839 113.649 114.554 -0.109 0.000 2.888 113 T HA 0.770 5.119 4.350 -0.001 0.000 0.288 113 T C -0.507 174.120 174.700 -0.122 0.000 1.063 113 T CA -0.505 61.540 62.100 -0.093 0.000 1.010 113 T CB 0.524 69.398 68.868 0.010 0.000 1.214 113 T HN 0.304 nan 8.240 nan 0.000 0.533 114 F N 0.745 120.741 119.950 0.076 0.000 2.139 114 F HA 0.811 5.337 4.527 -0.001 0.000 0.273 114 F C 1.112 176.929 175.800 0.027 0.000 1.058 114 F CA 0.145 58.172 58.000 0.045 0.000 1.149 114 F CB 0.308 39.293 39.000 -0.024 0.000 1.739 114 F HN 1.079 nan 8.300 nan 0.000 0.536 115 A N 0.000 122.978 122.820 0.264 0.000 2.254 115 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 115 A CA 0.000 52.117 52.037 0.134 0.000 0.836 115 A CB 0.000 19.057 19.000 0.095 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486