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 2b63_1_K DATA FIRST_RESID 1 DATA SEQUENCE MNAPDRFELF LLGEGESKLK IDPDTKAPNA VVITFEKEDH TLGNLIRAEL DATA SEQUENCE LNDRKVLFAA YKVEHPFFAR FKLRIQTTEG YDPKDALKNA CNSIINKLGA DATA SEQUENCE LKTNFETEWN LQTLA 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 2 N N 1.431 120.109 118.700 -0.037 0.000 2.235 2 N HA 0.432 5.172 4.740 0.000 0.000 0.231 2 N C -0.537 174.931 175.510 -0.070 0.000 1.177 2 N CA 0.417 53.441 53.050 -0.043 0.000 0.874 2 N CB 1.316 39.783 38.487 -0.033 0.000 1.097 2 N HN 0.411 nan 8.380 nan 0.000 0.518 3 A N 2.094 124.870 122.820 -0.075 0.000 2.320 3 A HA 0.453 4.773 4.320 0.000 0.000 0.287 3 A C -1.619 175.901 177.584 -0.106 0.000 1.181 3 A CA -0.880 51.097 52.037 -0.100 0.000 0.831 3 A CB 0.055 19.004 19.000 -0.084 0.000 1.102 3 A HN 0.060 nan 8.150 nan 0.000 0.513 4 P HA 0.138 nan 4.420 nan 0.000 0.271 4 P C -0.909 176.263 177.300 -0.215 0.000 1.233 4 P CA -0.344 62.661 63.100 -0.158 0.000 0.789 4 P CB 0.563 32.181 31.700 -0.136 0.000 0.951 5 D N 2.119 122.302 120.400 -0.361 0.000 2.371 5 D HA 0.020 4.661 4.640 0.000 0.000 0.256 5 D C 1.602 177.573 176.300 -0.547 0.000 1.193 5 D CA -0.275 53.413 54.000 -0.519 0.000 0.881 5 D CB 0.905 41.096 40.800 -1.015 0.000 1.143 5 D HN 0.245 nan 8.370 nan 0.000 0.473 6 R N 2.085 122.444 120.500 -0.235 0.000 2.159 6 R HA -0.215 4.125 4.340 0.000 0.000 0.252 6 R C 1.919 178.211 176.300 -0.014 0.000 1.144 6 R CA 1.283 57.348 56.100 -0.059 0.000 0.961 6 R CB -0.856 29.492 30.300 0.080 0.000 0.877 6 R HN 0.621 nan 8.270 nan 0.000 0.444 7 F N 0.991 120.967 119.950 0.043 0.000 2.706 7 F HA -0.022 4.505 4.527 0.000 0.000 0.295 7 F C 1.003 176.561 175.800 -0.404 0.000 1.228 7 F CA 0.491 58.360 58.000 -0.218 0.000 1.474 7 F CB -0.620 38.212 39.000 -0.281 0.000 1.120 7 F HN 0.020 nan 8.300 nan 0.000 0.605 8 E N 0.493 120.497 120.200 -0.326 0.000 2.479 8 E HA 0.102 4.452 4.350 0.000 0.000 0.193 8 E C 1.869 178.467 176.600 -0.003 0.000 1.049 8 E CA 0.016 56.303 56.400 -0.187 0.000 0.870 8 E CB -0.025 29.532 29.700 -0.238 0.000 0.944 8 E HN 0.567 nan 8.360 nan 0.000 0.492 9 L N -0.012 121.306 121.223 0.158 0.000 2.478 9 L HA 0.001 4.341 4.340 0.000 0.000 0.223 9 L C 1.633 178.777 176.870 0.456 0.000 1.140 9 L CA 0.999 56.031 54.840 0.320 0.000 0.842 9 L CB -0.254 42.024 42.059 0.366 0.000 0.953 9 L HN 0.253 nan 8.230 nan 0.000 0.452 10 F N -4.099 115.912 119.950 0.103 0.000 2.839 10 F HA 0.302 4.829 4.527 0.000 0.000 0.355 10 F C 0.575 176.434 175.800 0.099 0.000 0.904 10 F CA -0.761 57.297 58.000 0.098 0.000 1.098 10 F CB 0.241 39.294 39.000 0.089 0.000 0.982 10 F HN -0.364 nan 8.300 nan 0.000 0.600 11 L N 4.299 125.346 121.223 -0.292 0.000 2.360 11 L HA 0.293 4.633 4.340 0.000 0.000 0.276 11 L C -0.484 176.363 176.870 -0.039 0.000 1.121 11 L CA -0.236 54.502 54.840 -0.170 0.000 0.845 11 L CB 1.127 43.052 42.059 -0.223 0.000 1.143 11 L HN 0.158 nan 8.230 nan 0.000 0.452 12 L N 3.274 124.490 121.223 -0.012 0.000 2.290 12 L HA 0.407 4.747 4.340 0.000 0.000 0.284 12 L C 1.021 177.884 176.870 -0.012 0.000 1.078 12 L CA 0.177 55.015 54.840 -0.004 0.000 0.815 12 L CB 0.810 42.869 42.059 0.001 0.000 1.162 12 L HN 0.614 nan 8.230 nan 0.000 0.435 13 G N 1.584 110.377 108.800 -0.012 0.000 2.539 13 G HA2 0.263 4.223 3.960 0.000 0.000 0.258 13 G HA3 0.263 4.223 3.960 0.000 0.000 0.258 13 G C -0.336 174.551 174.900 -0.021 0.000 1.202 13 G CA -0.619 44.474 45.100 -0.012 0.000 0.851 13 G HN 0.678 nan 8.290 nan 0.000 0.556 14 E N -0.197 119.991 120.200 -0.020 0.000 2.975 14 E HA 0.121 4.471 4.350 0.000 0.000 0.269 14 E C 1.225 177.808 176.600 -0.028 0.000 0.905 14 E CA 1.219 57.606 56.400 -0.023 0.000 0.967 14 E CB 0.096 29.783 29.700 -0.021 0.000 0.925 14 E HN 1.052 nan 8.360 nan 0.000 0.507 15 G N 3.066 111.849 108.800 -0.027 0.000 2.372 15 G HA2 -0.306 3.654 3.960 0.000 0.000 0.297 15 G HA3 -0.306 3.654 3.960 0.000 0.000 0.297 15 G C -0.246 174.632 174.900 -0.036 0.000 1.005 15 G CA 0.729 45.811 45.100 -0.031 0.000 1.173 15 G HN 0.555 nan 8.290 nan 0.000 0.511 16 E N -1.012 119.167 120.200 -0.036 0.000 2.445 16 E HA 0.773 5.123 4.350 0.000 0.000 0.273 16 E C -0.695 175.879 176.600 -0.043 0.000 0.961 16 E CA -0.867 55.507 56.400 -0.043 0.000 0.807 16 E CB 2.022 31.698 29.700 -0.041 0.000 1.362 16 E HN 0.240 nan 8.360 nan 0.000 0.453 17 S N 0.374 116.043 115.700 -0.053 0.000 2.533 17 S HA 0.184 4.654 4.470 0.000 0.000 0.271 17 S C 0.303 174.860 174.600 -0.072 0.000 1.143 17 S CA -0.867 57.299 58.200 -0.058 0.000 0.891 17 S CB 1.816 64.974 63.200 -0.069 0.000 1.105 17 S HN 0.366 nan 8.310 nan 0.000 0.468 18 K N 0.733 121.098 120.400 -0.058 0.000 2.173 18 K HA -0.018 4.302 4.320 0.000 0.000 0.207 18 K C 0.336 176.830 176.600 -0.176 0.000 1.046 18 K CA 1.337 57.588 56.287 -0.059 0.000 0.929 18 K CB -0.365 32.127 32.500 -0.014 0.000 0.720 18 K HN 0.536 nan 8.250 nan 0.000 0.453 19 L N -0.123 120.974 121.223 -0.209 0.000 2.341 19 L HA 0.442 4.782 4.340 0.000 0.000 0.267 19 L C -0.295 176.434 176.870 -0.234 0.000 1.009 19 L CA -0.855 53.786 54.840 -0.331 0.000 0.819 19 L CB 2.136 43.983 42.059 -0.353 0.000 1.323 19 L HN -0.225 nan 8.230 nan 0.000 0.425 20 K N 2.562 122.808 120.400 -0.258 0.000 2.581 20 K HA 0.561 4.881 4.320 0.000 0.000 0.249 20 K C -1.849 174.652 176.600 -0.165 0.000 0.966 20 K CA -0.407 55.780 56.287 -0.167 0.000 0.811 20 K CB 2.074 34.496 32.500 -0.130 0.000 1.223 20 K HN 0.532 nan 8.250 nan 0.000 0.438 21 I N 3.639 124.136 120.570 -0.123 0.000 2.389 21 I HA 0.301 4.471 4.170 0.000 0.000 0.288 21 I C -0.888 175.193 176.117 -0.060 0.000 0.999 21 I CA -0.647 60.595 61.300 -0.097 0.000 1.129 21 I CB 1.675 39.619 38.000 -0.093 0.000 1.288 21 I HN 0.468 nan 8.210 nan 0.000 0.444 22 D N 7.938 128.313 120.400 -0.042 0.000 2.646 22 D HA 0.365 5.005 4.640 0.000 0.000 0.245 22 D C -2.570 173.725 176.300 -0.009 0.000 1.099 22 D CA -1.221 52.765 54.000 -0.023 0.000 0.849 22 D CB 2.423 43.212 40.800 -0.018 0.000 1.448 22 D HN 0.198 nan 8.370 nan 0.000 0.489 23 P HA 0.100 nan 4.420 nan 0.000 0.281 23 P C -0.499 176.810 177.300 0.015 0.000 1.252 23 P CA -0.278 62.825 63.100 0.005 0.000 0.778 23 P CB 1.420 33.121 31.700 0.001 0.000 0.895 24 D N 2.501 122.918 120.400 0.028 0.000 2.225 24 D HA 0.097 4.737 4.640 0.000 0.000 0.248 24 D C 0.928 177.246 176.300 0.029 0.000 1.096 24 D CA -0.083 53.940 54.000 0.037 0.000 0.863 24 D CB 1.306 42.143 40.800 0.062 0.000 1.156 24 D HN 0.284 nan 8.370 nan 0.000 0.450 25 T N 1.231 115.799 114.554 0.023 0.000 3.051 25 T HA -0.007 4.343 4.350 0.000 0.000 0.255 25 T C 1.681 176.390 174.700 0.014 0.000 1.085 25 T CA 0.013 62.123 62.100 0.017 0.000 1.109 25 T CB 0.305 69.180 68.868 0.012 0.000 0.921 25 T HN 0.316 nan 8.240 nan 0.000 0.488 26 K N 2.279 122.689 120.400 0.016 0.000 2.052 26 K HA -0.043 4.277 4.320 0.000 0.000 0.215 26 K C 1.396 177.997 176.600 0.002 0.000 1.053 26 K CA 1.723 58.014 56.287 0.007 0.000 0.934 26 K CB -0.579 31.925 32.500 0.007 0.000 0.717 26 K HN 0.578 nan 8.250 nan 0.000 0.450 27 A N 1.315 124.140 122.820 0.008 0.000 2.392 27 A HA 0.533 4.853 4.320 0.000 0.000 0.283 27 A C -2.494 175.100 177.584 0.017 0.000 1.197 27 A CA -1.311 50.729 52.037 0.006 0.000 0.895 27 A CB 1.005 20.004 19.000 -0.002 0.000 1.400 27 A HN 0.005 nan 8.150 nan 0.000 0.461 28 P HA 0.203 nan 4.420 nan 0.000 0.300 28 P C -0.848 176.471 177.300 0.032 0.000 1.326 28 P CA -0.259 62.855 63.100 0.023 0.000 0.844 28 P CB 1.051 32.763 31.700 0.020 0.000 0.992 29 N N 1.970 120.688 118.700 0.030 0.000 2.501 29 N HA -0.165 4.575 4.740 0.000 0.000 0.291 29 N C -1.516 174.019 175.510 0.042 0.000 1.304 29 N CA 1.168 54.237 53.050 0.031 0.000 0.686 29 N CB -1.124 37.384 38.487 0.035 0.000 0.924 29 N HN 0.755 nan 8.380 nan 0.000 0.533 30 A N 1.417 124.262 122.820 0.042 0.000 2.586 30 A HA 0.766 5.086 4.320 0.000 0.000 0.291 30 A C -1.143 176.470 177.584 0.048 0.000 1.062 30 A CA -0.148 51.928 52.037 0.064 0.000 0.666 30 A CB 1.935 20.998 19.000 0.105 0.000 1.281 30 A HN 0.532 nan 8.150 nan 0.000 0.421 31 V N -0.338 119.607 119.914 0.052 0.000 3.147 31 V HA 0.633 4.753 4.120 0.000 0.000 0.306 31 V C -1.014 175.109 176.094 0.048 0.000 1.209 31 V CA -0.626 61.694 62.300 0.034 0.000 1.023 31 V CB 2.222 34.047 31.823 0.003 0.000 1.059 31 V HN 0.951 nan 8.190 nan 0.000 0.435 32 V N 4.107 124.043 119.914 0.036 0.000 2.349 32 V HA 0.495 4.615 4.120 0.000 0.000 0.284 32 V C -0.711 175.388 176.094 0.008 0.000 1.014 32 V CA -0.271 62.057 62.300 0.047 0.000 0.826 32 V CB 1.235 33.089 31.823 0.052 0.000 1.009 32 V HN 0.643 nan 8.190 nan 0.000 0.431 33 I N 3.645 124.223 120.570 0.014 0.000 2.331 33 I HA 0.347 4.518 4.170 0.000 0.000 0.292 33 I C 0.771 176.820 176.117 -0.114 0.000 0.998 33 I CA 0.402 61.640 61.300 -0.103 0.000 1.267 33 I CB 1.711 39.608 38.000 -0.172 0.000 1.386 33 I HN 0.440 nan 8.210 nan 0.000 0.476 34 T N 7.131 121.565 114.554 -0.200 0.000 2.762 34 T HA 0.413 4.763 4.350 0.000 0.000 0.303 34 T C -0.240 174.263 174.700 -0.329 0.000 0.977 34 T CA -0.188 61.809 62.100 -0.172 0.000 0.961 34 T CB -0.349 68.456 68.868 -0.105 0.000 0.944 34 T HN 0.056 nan 8.240 nan 0.000 0.481 35 F N 2.808 122.451 119.950 -0.512 0.000 2.427 35 F HA 0.316 4.843 4.527 0.000 0.000 0.352 35 F C 1.180 176.778 175.800 -0.337 0.000 1.100 35 F CA -0.561 57.106 58.000 -0.555 0.000 1.191 35 F CB 0.714 39.001 39.000 -1.188 0.000 1.128 35 F HN 0.309 nan 8.300 nan 0.000 0.533 36 E N 2.810 122.986 120.200 -0.038 0.000 2.214 36 E HA 0.201 4.551 4.350 0.000 0.000 0.274 36 E C -0.212 176.435 176.600 0.078 0.000 0.977 36 E CA -0.714 55.690 56.400 0.006 0.000 0.827 36 E CB 1.332 31.017 29.700 -0.024 0.000 1.130 36 E HN 0.329 nan 8.360 nan 0.000 0.394 37 K N 1.546 122.005 120.400 0.099 0.000 3.278 37 K HA -0.199 4.121 4.320 0.000 0.000 0.270 37 K C -0.040 176.675 176.600 0.192 0.000 0.955 37 K CA 0.940 57.314 56.287 0.144 0.000 0.723 37 K CB -0.959 31.618 32.500 0.128 0.000 1.382 37 K HN 0.489 nan 8.250 nan 0.000 0.461 38 E N 0.052 120.387 120.200 0.225 0.000 2.433 38 E HA 0.494 4.844 4.350 0.000 0.000 0.264 38 E C -0.101 176.684 176.600 0.309 0.000 0.960 38 E CA -0.380 56.188 56.400 0.281 0.000 0.866 38 E CB 1.602 31.527 29.700 0.375 0.000 1.615 38 E HN 0.285 nan 8.360 nan 0.000 0.442 39 D N -1.881 118.689 120.400 0.284 0.000 2.992 39 D HA 0.097 4.737 4.640 0.000 0.000 0.349 39 D C 0.944 177.206 176.300 -0.063 0.000 1.393 39 D CA -0.362 53.710 54.000 0.120 0.000 0.887 39 D CB -0.057 40.801 40.800 0.097 0.000 1.447 39 D HN 0.333 nan 8.370 nan 0.000 0.524 40 H N 0.228 119.304 119.070 0.009 0.000 2.267 40 H HA -0.149 4.407 4.556 0.000 0.000 0.291 40 H C 1.574 176.807 175.328 -0.159 0.000 1.094 40 H CA 2.813 58.847 56.048 -0.024 0.000 1.227 40 H CB -0.841 28.936 29.762 0.025 0.000 1.351 40 H HN 0.518 nan 8.280 nan 0.000 0.483 41 T N 1.068 115.655 114.554 0.055 0.000 2.693 41 T HA -0.247 4.103 4.350 0.000 0.000 0.263 41 T C 2.201 176.844 174.700 -0.095 0.000 1.046 41 T CA 2.078 64.165 62.100 -0.021 0.000 1.160 41 T CB -0.487 68.385 68.868 0.006 0.000 0.853 41 T HN 0.251 nan 8.240 nan 0.000 0.462 42 L N -0.769 120.381 121.223 -0.122 0.000 2.470 42 L HA 0.338 4.678 4.340 0.000 0.000 0.219 42 L C 2.415 179.061 176.870 -0.372 0.000 1.071 42 L CA 0.683 55.429 54.840 -0.157 0.000 0.850 42 L CB -0.361 41.681 42.059 -0.029 0.000 1.040 42 L HN 0.334 nan 8.230 nan 0.000 0.475 43 G N 0.181 108.577 108.800 -0.673 0.000 2.524 43 G HA2 -0.369 3.591 3.960 0.000 0.000 0.215 43 G HA3 -0.369 3.591 3.960 0.000 0.000 0.215 43 G C 1.182 175.336 174.900 -1.244 0.000 1.239 43 G CA 0.958 45.255 45.100 -1.337 0.000 0.798 43 G HN 0.431 nan 8.290 nan 0.000 0.557 44 N N 0.010 117.953 118.700 -1.262 0.000 2.111 44 N HA -0.181 4.559 4.740 0.000 0.000 0.197 44 N C 2.076 177.271 175.510 -0.526 0.000 1.011 44 N CA 1.733 54.236 53.050 -0.911 0.000 0.880 44 N CB -0.345 37.906 38.487 -0.394 0.000 1.031 44 N HN 0.260 nan 8.380 nan 0.000 0.444 45 L N 0.564 121.556 121.223 -0.384 0.000 1.961 45 L HA -0.055 4.285 4.340 0.000 0.000 0.210 45 L C 1.951 178.690 176.870 -0.219 0.000 1.072 45 L CA 1.580 56.276 54.840 -0.239 0.000 0.749 45 L CB -0.839 41.115 42.059 -0.174 0.000 0.889 45 L HN 0.247 nan 8.230 nan 0.000 0.432 46 I N -0.127 120.303 120.570 -0.234 0.000 2.479 46 I HA -0.295 3.875 4.170 0.000 0.000 0.258 46 I C 2.648 178.673 176.117 -0.153 0.000 1.165 46 I CA 1.159 62.369 61.300 -0.151 0.000 1.422 46 I CB -1.386 36.534 38.000 -0.133 0.000 1.087 46 I HN 0.467 nan 8.210 nan 0.000 0.441 47 R N 1.228 121.574 120.500 -0.257 0.000 2.055 47 R HA -0.056 4.284 4.340 0.000 0.000 0.228 47 R C 2.324 178.541 176.300 -0.139 0.000 1.143 47 R CA 1.595 57.567 56.100 -0.213 0.000 0.945 47 R CB -0.506 29.597 30.300 -0.327 0.000 0.841 47 R HN 0.296 nan 8.270 nan 0.000 0.429 48 A N 1.873 124.605 122.820 -0.146 0.000 1.852 48 A HA -0.234 4.086 4.320 0.000 0.000 0.217 48 A C 2.028 179.577 177.584 -0.059 0.000 1.215 48 A CA 1.934 53.916 52.037 -0.090 0.000 0.641 48 A CB -0.899 18.048 19.000 -0.090 0.000 0.838 48 A HN 0.403 nan 8.150 nan 0.000 0.450 49 E N -0.390 119.776 120.200 -0.057 0.000 2.136 49 E HA -0.211 4.139 4.350 0.000 0.000 0.202 49 E C 1.811 178.404 176.600 -0.013 0.000 1.019 49 E CA 1.158 57.541 56.400 -0.029 0.000 0.819 49 E CB -0.481 29.204 29.700 -0.025 0.000 0.739 49 E HN 0.617 nan 8.360 nan 0.000 0.458 50 L N 0.391 121.599 121.223 -0.025 0.000 2.633 50 L HA -0.130 4.211 4.340 0.000 0.000 0.235 50 L C 1.761 178.629 176.870 -0.003 0.000 1.163 50 L CA 0.023 54.858 54.840 -0.009 0.000 0.859 50 L CB 0.100 42.145 42.059 -0.025 0.000 0.973 50 L HN 0.070 nan 8.230 nan 0.000 0.451 51 L N -1.414 119.805 121.223 -0.007 0.000 2.731 51 L HA 0.187 4.527 4.340 0.000 0.000 0.240 51 L C 1.508 178.390 176.870 0.020 0.000 1.120 51 L CA 0.763 55.606 54.840 0.005 0.000 0.913 51 L CB -0.167 41.887 42.059 -0.009 0.000 1.213 51 L HN 0.111 nan 8.230 nan 0.000 0.515 52 N N -0.385 118.326 118.700 0.019 0.000 2.353 52 N HA -0.019 4.722 4.740 0.000 0.000 0.185 52 N C 0.035 175.567 175.510 0.036 0.000 1.098 52 N CA 0.210 53.273 53.050 0.022 0.000 0.872 52 N CB 0.144 38.639 38.487 0.014 0.000 0.970 52 N HN 0.349 nan 8.380 nan 0.000 0.467 53 D N 0.819 121.252 120.400 0.055 0.000 2.317 53 D HA 0.102 4.742 4.640 0.000 0.000 0.252 53 D C 0.694 177.043 176.300 0.082 0.000 1.174 53 D CA -0.154 53.896 54.000 0.082 0.000 0.866 53 D CB 1.023 41.907 40.800 0.140 0.000 1.127 53 D HN 0.025 nan 8.370 nan 0.000 0.467 54 R N 2.497 123.032 120.500 0.057 0.000 2.276 54 R HA 0.001 4.341 4.340 0.000 0.000 0.203 54 R C 1.570 177.911 176.300 0.069 0.000 1.017 54 R CA 0.335 56.465 56.100 0.051 0.000 1.010 54 R CB 0.476 30.791 30.300 0.025 0.000 0.900 54 R HN 0.254 nan 8.270 nan 0.000 0.469 55 K N 0.360 120.818 120.400 0.096 0.000 2.365 55 K HA 0.067 4.388 4.320 0.000 0.000 0.197 55 K C 0.368 177.127 176.600 0.265 0.000 1.042 55 K CA 0.404 56.779 56.287 0.147 0.000 0.987 55 K CB 0.334 32.852 32.500 0.029 0.000 0.779 55 K HN -0.028 nan 8.250 nan 0.000 0.484 56 V N 2.645 122.690 119.914 0.219 0.000 2.530 56 V HA 0.082 4.202 4.120 0.000 0.000 0.282 56 V C 1.578 177.755 176.094 0.137 0.000 1.048 56 V CA -0.011 62.386 62.300 0.161 0.000 0.997 56 V CB 1.161 33.048 31.823 0.107 0.000 0.987 56 V HN 0.078 nan 8.190 nan 0.000 0.477 57 L N 4.403 125.716 121.223 0.150 0.000 2.513 57 L HA 0.375 4.715 4.340 0.000 0.000 0.222 57 L C 0.084 177.113 176.870 0.265 0.000 1.096 57 L CA 0.718 55.656 54.840 0.164 0.000 0.857 57 L CB 0.163 42.305 42.059 0.139 0.000 1.026 57 L HN 0.553 nan 8.230 nan 0.000 0.469 58 F N 0.586 120.562 119.950 0.043 0.000 2.650 58 F HA 0.675 5.202 4.527 0.000 0.000 0.310 58 F C -1.594 174.235 175.800 0.048 0.000 1.112 58 F CA -1.211 56.815 58.000 0.043 0.000 0.986 58 F CB 1.542 40.566 39.000 0.039 0.000 1.285 58 F HN -0.257 nan 8.300 nan 0.000 0.440 59 A N 3.815 126.197 122.820 -0.729 0.000 2.511 59 A HA 0.883 5.203 4.320 0.000 0.000 0.292 59 A C -1.931 175.337 177.584 -0.527 0.000 1.045 59 A CA 0.144 51.820 52.037 -0.602 0.000 0.870 59 A CB 0.603 19.472 19.000 -0.218 0.000 1.361 59 A HN 1.977 nan 8.150 nan 0.000 0.396 60 A N 1.644 124.171 122.820 -0.488 0.000 2.606 60 A HA 0.948 5.268 4.320 0.000 0.000 0.293 60 A C -1.042 176.583 177.584 0.068 0.000 1.082 60 A CA -0.228 51.724 52.037 -0.142 0.000 0.685 60 A CB 0.961 19.907 19.000 -0.091 0.000 1.284 60 A HN 2.150 nan 8.150 nan 0.000 0.408 61 Y N 0.092 120.357 120.300 -0.059 0.000 2.669 61 Y HA 0.878 5.428 4.550 0.000 0.000 0.335 61 Y C -0.829 175.080 175.900 0.014 0.000 1.116 61 Y CA -0.962 57.143 58.100 0.008 0.000 1.081 61 Y CB 1.781 40.185 38.460 -0.094 0.000 1.297 61 Y HN 0.928 nan 8.280 nan 0.000 0.484 62 K N 0.340 120.378 120.400 -0.604 0.000 2.653 62 K HA 0.485 4.805 4.320 0.000 0.000 0.274 62 K C -2.071 174.333 176.600 -0.326 0.000 0.974 62 K CA -0.934 54.979 56.287 -0.622 0.000 0.868 62 K CB 1.704 34.065 32.500 -0.231 0.000 1.408 62 K HN 0.861 nan 8.250 nan 0.000 0.397 63 V N -0.135 119.577 119.914 -0.336 0.000 2.348 63 V HA 0.264 4.384 4.120 0.000 0.000 0.270 63 V C 0.996 177.063 176.094 -0.045 0.000 1.037 63 V CA -0.344 61.870 62.300 -0.143 0.000 0.872 63 V CB 1.054 32.741 31.823 -0.227 0.000 1.002 63 V HN 0.931 nan 8.190 nan 0.000 0.464 64 E N 2.440 122.663 120.200 0.038 0.000 2.204 64 E HA -0.112 4.238 4.350 0.000 0.000 0.195 64 E C 0.219 176.867 176.600 0.079 0.000 0.990 64 E CA 1.607 58.042 56.400 0.060 0.000 0.821 64 E CB 0.126 29.890 29.700 0.106 0.000 0.750 64 E HN 0.977 nan 8.360 nan 0.000 0.477 65 H N -1.829 117.212 119.070 -0.048 0.000 3.156 65 H HA 0.034 4.590 4.556 0.000 0.000 0.319 65 H C -2.107 173.136 175.328 -0.142 0.000 1.067 65 H CA -1.098 54.856 56.048 -0.156 0.000 1.417 65 H CB 1.703 31.302 29.762 -0.272 0.000 2.050 65 H HN -0.229 nan 8.280 nan 0.000 0.473 66 P HA -0.244 nan 4.420 nan 0.000 0.218 66 P C 1.302 178.779 177.300 0.295 0.000 1.150 66 P CA 1.421 64.634 63.100 0.188 0.000 0.841 66 P CB 0.015 31.789 31.700 0.124 0.000 0.784 67 F N -1.014 118.912 119.950 -0.040 0.000 2.161 67 F HA -0.088 4.439 4.527 0.000 0.000 0.300 67 F C 1.327 176.963 175.800 -0.273 0.000 1.089 67 F CA 0.217 57.975 58.000 -0.403 0.000 1.282 67 F CB -0.283 38.071 39.000 -1.077 0.000 1.010 67 F HN -0.186 nan 8.300 nan 0.000 0.485 68 F N -0.442 119.637 119.950 0.215 0.000 2.469 68 F HA 0.553 5.080 4.527 0.000 0.000 0.332 68 F C 0.171 176.041 175.800 0.117 0.000 1.103 68 F CA -1.505 56.565 58.000 0.117 0.000 0.979 68 F CB 1.072 40.117 39.000 0.075 0.000 1.137 68 F HN -0.356 nan 8.300 nan 0.000 0.463 69 A N 4.798 127.794 122.820 0.294 0.000 2.415 69 A HA 0.725 5.045 4.320 0.000 0.000 0.309 69 A C -0.204 177.508 177.584 0.213 0.000 1.356 69 A CA -0.390 51.780 52.037 0.222 0.000 0.998 69 A CB -0.260 18.860 19.000 0.200 0.000 1.145 69 A HN 0.946 nan 8.150 nan 0.000 0.545 70 R N 1.018 121.652 120.500 0.224 0.000 2.824 70 R HA 0.650 4.990 4.340 0.000 0.000 0.267 70 R C -1.226 175.223 176.300 0.248 0.000 1.035 70 R CA -0.789 55.422 56.100 0.185 0.000 0.887 70 R CB 0.549 30.924 30.300 0.126 0.000 1.262 70 R HN 0.965 nan 8.270 nan 0.000 0.487 71 F N -1.010 119.015 119.950 0.125 0.000 2.662 71 F HA 0.687 5.214 4.527 0.000 0.000 0.312 71 F C -1.588 174.317 175.800 0.176 0.000 1.113 71 F CA -1.226 56.821 58.000 0.079 0.000 0.951 71 F CB 2.102 41.106 39.000 0.006 0.000 1.344 71 F HN 0.427 nan 8.300 nan 0.000 0.462 72 K N 2.316 122.915 120.400 0.332 0.000 2.358 72 K HA 0.611 4.931 4.320 0.000 0.000 0.260 72 K C -1.857 174.980 176.600 0.396 0.000 0.956 72 K CA -0.887 55.549 56.287 0.249 0.000 0.834 72 K CB 2.301 34.885 32.500 0.140 0.000 1.102 72 K HN 0.686 nan 8.250 nan 0.000 0.431 73 L N 3.451 124.925 121.223 0.418 0.000 2.305 73 L HA 0.411 4.751 4.340 0.000 0.000 0.284 73 L C -0.680 176.308 176.870 0.197 0.000 1.013 73 L CA -0.318 54.759 54.840 0.395 0.000 0.819 73 L CB 1.182 43.588 42.059 0.578 0.000 1.227 73 L HN 0.530 nan 8.230 nan 0.000 0.417 74 R N 5.679 126.227 120.500 0.081 0.000 2.346 74 R HA 0.654 4.994 4.340 0.000 0.000 0.311 74 R C -1.339 174.908 176.300 -0.088 0.000 0.983 74 R CA -0.646 55.467 56.100 0.021 0.000 0.880 74 R CB 0.887 31.229 30.300 0.069 0.000 1.100 74 R HN 0.626 nan 8.270 nan 0.000 0.453 75 I N 3.778 124.348 120.570 -0.000 0.000 2.465 75 I HA 0.322 4.492 4.170 0.000 0.000 0.291 75 I C -0.621 175.533 176.117 0.063 0.000 1.014 75 I CA -0.490 60.803 61.300 -0.011 0.000 1.093 75 I CB 1.727 39.719 38.000 -0.014 0.000 1.267 75 I HN 0.706 nan 8.210 nan 0.000 0.431 76 Q N 4.501 124.361 119.800 0.100 0.000 2.289 76 Q HA 0.631 4.971 4.340 0.000 0.000 0.270 76 Q C -1.179 174.886 176.000 0.109 0.000 1.038 76 Q CA -0.417 55.470 55.803 0.141 0.000 0.812 76 Q CB 2.842 31.736 28.738 0.260 0.000 1.300 76 Q HN 0.888 nan 8.270 nan 0.000 0.427 77 T N -0.934 113.666 114.554 0.076 0.000 2.838 77 T HA 0.520 4.870 4.350 0.000 0.000 0.292 77 T C -0.113 174.676 174.700 0.147 0.000 1.113 77 T CA -0.655 61.515 62.100 0.116 0.000 1.008 77 T CB 1.251 70.145 68.868 0.044 0.000 1.259 77 T HN 0.495 nan 8.240 nan 0.000 0.520 78 T N 1.297 115.977 114.554 0.209 0.000 2.908 78 T HA 0.132 4.482 4.350 0.000 0.000 0.325 78 T C 0.431 175.223 174.700 0.153 0.000 1.092 78 T CA -0.330 61.865 62.100 0.157 0.000 1.125 78 T CB 0.114 69.065 68.868 0.139 0.000 1.016 78 T HN 0.830 nan 8.240 nan 0.000 0.550 79 E N 0.208 120.468 120.200 0.100 0.000 2.408 79 E HA 0.297 4.647 4.350 0.000 0.000 0.259 79 E C 1.410 178.072 176.600 0.103 0.000 1.110 79 E CA 0.510 56.961 56.400 0.085 0.000 0.929 79 E CB -0.165 29.569 29.700 0.056 0.000 0.971 79 E HN 0.923 nan 8.360 nan 0.000 0.438 80 G N 2.626 111.483 108.800 0.095 0.000 2.184 80 G HA2 -0.334 3.626 3.960 0.000 0.000 0.264 80 G HA3 -0.334 3.626 3.960 0.000 0.000 0.264 80 G C -0.224 174.779 174.900 0.172 0.000 0.975 80 G CA 0.675 45.834 45.100 0.099 0.000 0.642 80 G HN 0.635 nan 8.290 nan 0.000 0.536 81 Y N 1.594 121.906 120.300 0.019 0.000 2.464 81 Y HA 0.466 5.016 4.550 0.000 0.000 0.326 81 Y C -0.169 175.745 175.900 0.023 0.000 0.969 81 Y CA -1.265 56.847 58.100 0.020 0.000 1.270 81 Y CB 0.911 39.385 38.460 0.023 0.000 1.103 81 Y HN 0.144 nan 8.280 nan 0.000 0.491 82 D N 8.637 129.055 120.400 0.030 0.000 2.450 82 D HA -0.001 4.639 4.640 0.000 0.000 0.247 82 D C -1.594 174.521 176.300 -0.309 0.000 1.162 82 D CA -1.485 52.458 54.000 -0.095 0.000 0.879 82 D CB 1.850 42.632 40.800 -0.030 0.000 1.163 82 D HN 0.367 nan 8.370 nan 0.000 0.472 83 P HA -0.179 nan 4.420 nan 0.000 0.216 83 P C 1.015 178.196 177.300 -0.198 0.000 1.153 83 P CA 1.230 64.167 63.100 -0.272 0.000 0.848 83 P CB 0.413 32.034 31.700 -0.132 0.000 0.787 84 K N -0.058 120.270 120.400 -0.121 0.000 2.034 84 K HA -0.198 4.122 4.320 0.000 0.000 0.214 84 K C 2.044 178.600 176.600 -0.074 0.000 1.051 84 K CA 1.928 58.169 56.287 -0.076 0.000 0.931 84 K CB -0.751 31.716 32.500 -0.055 0.000 0.715 84 K HN 0.149 nan 8.250 nan 0.000 0.446 85 D N 0.551 120.898 120.400 -0.088 0.000 2.103 85 D HA -0.212 4.428 4.640 0.000 0.000 0.190 85 D C 2.028 178.300 176.300 -0.047 0.000 0.997 85 D CA 1.674 55.651 54.000 -0.038 0.000 0.833 85 D CB -0.390 40.420 40.800 0.016 0.000 0.961 85 D HN 0.251 nan 8.370 nan 0.000 0.447 86 A N 1.217 123.919 122.820 -0.197 0.000 1.909 86 A HA -0.265 4.055 4.320 0.000 0.000 0.221 86 A C 2.224 179.797 177.584 -0.018 0.000 1.223 86 A CA 2.131 54.093 52.037 -0.125 0.000 0.658 86 A CB -1.100 17.712 19.000 -0.314 0.000 0.831 86 A HN 0.307 nan 8.150 nan 0.000 0.462 87 L N -0.453 120.751 121.223 -0.030 0.000 1.956 87 L HA -0.222 4.118 4.340 0.000 0.000 0.216 87 L C 2.227 179.120 176.870 0.038 0.000 1.073 87 L CA 2.865 57.719 54.840 0.024 0.000 0.762 87 L CB -0.903 41.180 42.059 0.040 0.000 0.889 87 L HN 0.464 nan 8.230 nan 0.000 0.433 88 K N -0.430 119.987 120.400 0.029 0.000 2.005 88 K HA -0.309 4.011 4.320 0.000 0.000 0.229 88 K C 1.926 178.552 176.600 0.044 0.000 1.050 88 K CA 2.388 58.697 56.287 0.036 0.000 0.994 88 K CB -0.487 32.031 32.500 0.029 0.000 0.736 88 K HN 0.520 nan 8.250 nan 0.000 0.448 89 N N 0.218 118.950 118.700 0.053 0.000 2.091 89 N HA -0.216 4.524 4.740 0.000 0.000 0.193 89 N C 1.674 177.214 175.510 0.050 0.000 1.021 89 N CA 1.566 54.651 53.050 0.060 0.000 0.862 89 N CB -0.464 38.078 38.487 0.092 0.000 1.018 89 N HN 0.335 nan 8.380 nan 0.000 0.429 90 A N 0.552 123.401 122.820 0.048 0.000 2.019 90 A HA -0.113 4.207 4.320 0.000 0.000 0.219 90 A C 2.614 180.214 177.584 0.027 0.000 1.164 90 A CA 1.159 53.217 52.037 0.035 0.000 0.644 90 A CB -0.709 18.308 19.000 0.029 0.000 0.805 90 A HN 0.459 nan 8.150 nan 0.000 0.449 91 C N -0.618 118.704 119.300 0.037 0.000 2.500 91 C HA -0.023 4.437 4.460 0.000 0.000 0.279 91 C C 2.619 177.626 174.990 0.028 0.000 1.288 91 C CA 0.681 59.721 59.018 0.036 0.000 1.710 91 C CB -1.378 26.394 27.740 0.053 0.000 2.052 91 C HN 0.629 nan 8.230 nan 0.000 0.488 92 N N 1.183 119.901 118.700 0.031 0.000 2.036 92 N HA -0.159 4.582 4.740 0.000 0.000 0.195 92 N C 1.985 177.507 175.510 0.021 0.000 1.037 92 N CA 1.814 54.880 53.050 0.026 0.000 0.855 92 N CB -0.737 37.768 38.487 0.029 0.000 1.033 92 N HN 0.475 nan 8.380 nan 0.000 0.423 93 S N 0.857 116.570 115.700 0.022 0.000 2.372 93 S HA -0.106 4.364 4.470 0.000 0.000 0.227 93 S C 1.994 176.599 174.600 0.009 0.000 1.044 93 S CA 0.836 59.046 58.200 0.017 0.000 1.050 93 S CB -0.181 63.031 63.200 0.019 0.000 0.901 93 S HN 0.186 nan 8.310 nan 0.000 0.447 94 I N 1.978 122.551 120.570 0.006 0.000 2.286 94 I HA -0.151 4.019 4.170 0.000 0.000 0.248 94 I C 2.226 178.343 176.117 -0.000 0.000 1.115 94 I CA 1.103 62.401 61.300 -0.003 0.000 1.392 94 I CB -1.169 36.827 38.000 -0.007 0.000 1.065 94 I HN 0.369 nan 8.210 nan 0.000 0.418 95 I N 1.007 121.581 120.570 0.007 0.000 2.090 95 I HA -0.290 3.880 4.170 0.000 0.000 0.236 95 I C 2.279 178.401 176.117 0.007 0.000 1.064 95 I CA 1.446 62.751 61.300 0.008 0.000 1.324 95 I CB -1.597 36.411 38.000 0.013 0.000 1.044 95 I HN 0.294 nan 8.210 nan 0.000 0.399 96 N N 1.558 120.264 118.700 0.010 0.000 2.094 96 N HA -0.213 4.527 4.740 0.000 0.000 0.191 96 N C 1.751 177.267 175.510 0.010 0.000 1.023 96 N CA 1.412 54.469 53.050 0.011 0.000 0.857 96 N CB -0.339 38.156 38.487 0.013 0.000 1.013 96 N HN 0.469 nan 8.380 nan 0.000 0.426 97 K N 0.660 121.064 120.400 0.007 0.000 2.103 97 K HA -0.042 4.278 4.320 0.000 0.000 0.207 97 K C 2.157 178.759 176.600 0.003 0.000 1.048 97 K CA 0.716 57.005 56.287 0.005 0.000 0.930 97 K CB -0.119 32.381 32.500 -0.001 0.000 0.716 97 K HN 0.168 nan 8.250 nan 0.000 0.444 98 L N -0.185 121.037 121.223 -0.001 0.000 2.131 98 L HA -0.051 4.290 4.340 0.000 0.000 0.206 98 L C 2.541 179.414 176.870 0.003 0.000 1.087 98 L CA 1.002 55.839 54.840 -0.006 0.000 0.767 98 L CB -0.660 41.392 42.059 -0.013 0.000 0.917 98 L HN 0.303 nan 8.230 nan 0.000 0.441 99 G N -0.141 108.664 108.800 0.008 0.000 2.446 99 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 99 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 99 G C 1.744 176.657 174.900 0.023 0.000 1.168 99 G CA 0.952 46.061 45.100 0.014 0.000 0.771 99 G HN 0.462 nan 8.290 nan 0.000 0.551 100 A N 0.571 123.405 122.820 0.023 0.000 1.851 100 A HA 0.016 4.336 4.320 0.000 0.000 0.216 100 A C 2.447 180.056 177.584 0.043 0.000 1.195 100 A CA 1.620 53.675 52.037 0.030 0.000 0.622 100 A CB -0.759 18.256 19.000 0.025 0.000 0.831 100 A HN 0.382 nan 8.150 nan 0.000 0.444 101 L N -0.302 120.944 121.223 0.038 0.000 2.051 101 L HA -0.278 4.062 4.340 0.000 0.000 0.214 101 L C 2.639 179.559 176.870 0.082 0.000 1.076 101 L CA 2.386 57.259 54.840 0.055 0.000 0.758 101 L CB -0.272 41.800 42.059 0.022 0.000 0.890 101 L HN 0.485 nan 8.230 nan 0.000 0.433 102 K N -1.177 119.253 120.400 0.050 0.000 2.044 102 K HA -0.213 4.107 4.320 0.000 0.000 0.210 102 K C 1.888 178.560 176.600 0.119 0.000 1.049 102 K CA 2.153 58.477 56.287 0.062 0.000 0.927 102 K CB -0.195 32.322 32.500 0.029 0.000 0.713 102 K HN 0.392 nan 8.250 nan 0.000 0.443 103 T N 1.178 115.786 114.554 0.090 0.000 2.564 103 T HA -0.110 4.240 4.350 0.000 0.000 0.259 103 T C 1.549 176.311 174.700 0.104 0.000 1.087 103 T CA 1.671 63.822 62.100 0.084 0.000 1.184 103 T CB -0.509 68.393 68.868 0.056 0.000 0.864 103 T HN 0.311 nan 8.240 nan 0.000 0.403 104 N N 0.871 119.628 118.700 0.096 0.000 2.096 104 N HA -0.129 4.611 4.740 0.000 0.000 0.195 104 N C 1.411 176.994 175.510 0.123 0.000 1.017 104 N CA 1.179 54.284 53.050 0.092 0.000 0.870 104 N CB -0.602 37.936 38.487 0.085 0.000 1.024 104 N HN 0.381 nan 8.380 nan 0.000 0.434 105 F N 1.708 121.681 119.950 0.038 0.000 2.060 105 F HA -0.099 4.428 4.527 0.000 0.000 0.295 105 F C 2.111 177.967 175.800 0.094 0.000 1.120 105 F CA 1.425 59.459 58.000 0.056 0.000 1.205 105 F CB -0.449 38.568 39.000 0.027 0.000 0.986 105 F HN 0.034 nan 8.300 nan 0.000 0.470 106 E N -0.248 120.054 120.200 0.170 0.000 2.136 106 E HA -0.271 4.079 4.350 0.000 0.000 0.202 106 E C 2.037 178.650 176.600 0.022 0.000 1.019 106 E CA 2.159 58.611 56.400 0.087 0.000 0.819 106 E CB -0.557 29.226 29.700 0.138 0.000 0.739 106 E HN 0.482 nan 8.360 nan 0.000 0.458 107 T N 1.420 115.982 114.554 0.012 0.000 2.529 107 T HA -0.207 4.143 4.350 0.000 0.000 0.261 107 T C 1.620 176.292 174.700 -0.047 0.000 1.110 107 T CA 1.333 63.432 62.100 -0.003 0.000 1.192 107 T CB -0.389 68.480 68.868 0.002 0.000 0.864 107 T HN 0.151 nan 8.240 nan 0.000 0.407 108 E N 0.195 120.341 120.200 -0.090 0.000 2.169 108 E HA -0.204 4.146 4.350 0.000 0.000 0.202 108 E C 1.830 178.337 176.600 -0.155 0.000 1.016 108 E CA 1.146 57.471 56.400 -0.125 0.000 0.817 108 E CB -0.381 29.234 29.700 -0.142 0.000 0.736 108 E HN 0.693 nan 8.360 nan 0.000 0.462 109 W N 1.930 122.995 121.300 -0.393 0.000 2.378 109 W HA -0.159 4.501 4.660 0.000 0.000 0.313 109 W C 1.601 178.020 176.519 -0.166 0.000 1.197 109 W CA 1.147 58.295 57.345 -0.328 0.000 1.304 109 W CB -0.371 28.848 29.460 -0.403 0.000 1.148 109 W HN 0.052 nan 8.180 nan 0.000 0.494 110 N N 1.281 119.971 118.700 -0.017 0.000 2.091 110 N HA -0.211 4.529 4.740 0.000 0.000 0.193 110 N C 1.554 176.956 175.510 -0.181 0.000 1.021 110 N CA 1.932 54.941 53.050 -0.069 0.000 0.862 110 N CB -1.036 37.458 38.487 0.011 0.000 1.018 110 N HN 0.264 nan 8.380 nan 0.000 0.429 111 L N 1.082 122.209 121.223 -0.160 0.000 2.855 111 L HA 0.018 4.358 4.340 0.000 0.000 0.257 111 L C 0.254 176.993 176.870 -0.219 0.000 1.206 111 L CA 0.369 55.117 54.840 -0.154 0.000 1.042 111 L CB -0.367 41.627 42.059 -0.108 0.000 1.321 111 L HN 0.036 nan 8.230 nan 0.000 0.417 112 Q N 0.209 119.802 119.800 -0.344 0.000 2.377 112 Q HA 0.495 4.835 4.340 0.000 0.000 0.271 112 Q C -0.448 175.340 176.000 -0.354 0.000 1.077 112 Q CA -0.224 55.337 55.803 -0.403 0.000 0.820 112 Q CB 2.685 31.023 28.738 -0.668 0.000 1.347 112 Q HN -0.012 nan 8.270 nan 0.000 0.444 113 T N 1.860 116.256 114.554 -0.263 0.000 2.815 113 T HA 0.738 5.088 4.350 0.000 0.000 0.289 113 T C -0.320 174.278 174.700 -0.169 0.000 1.000 113 T CA -0.558 61.428 62.100 -0.189 0.000 0.958 113 T CB 0.447 69.240 68.868 -0.125 0.000 0.944 113 T HN 0.506 nan 8.240 nan 0.000 0.442 114 L N 2.090 123.223 121.223 -0.150 0.000 5.710 114 L HA 0.409 4.749 4.340 0.000 0.000 0.234 114 L C -1.185 175.640 176.870 -0.076 0.000 1.226 114 L CA -0.341 54.442 54.840 -0.095 0.000 0.687 114 L CB -0.661 41.350 42.059 -0.081 0.000 1.408 114 L HN 0.973 nan 8.230 nan 0.000 0.165 115 A N 0.000 122.808 122.820 -0.020 0.000 2.254 115 A HA 0.000 4.320 4.320 0.000 0.000 0.244 115 A CA 0.000 52.059 52.037 0.036 0.000 0.836 115 A CB 0.000 19.032 19.000 0.052 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486