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 1gef_1_E DATA FIRST_RESID 1 DATA SEQUENCE MYRKGAQAER ELIKLLEKHG FAVVRSAGSK KVDLVAGNGK KYLCIEVKVT DATA SEQUENCE KKDHLYVGKR DMGRLIEFSR RFGGIPVLAV KFLNVGWRFI EVSPKIEKFV DATA SEQUENCE FTPSSGVSLE VLLG 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 0.000 176.059 176.300 -0.402 0.000 1.140 1 M CA 0.000 55.086 55.300 -0.356 0.000 0.988 1 M CB 0.000 32.242 32.600 -0.597 0.000 1.302 2 Y N 0.870 121.151 120.300 -0.031 0.000 2.485 2 Y HA 0.383 4.934 4.550 0.002 0.000 0.260 2 Y C 1.844 177.727 175.900 -0.028 0.000 1.173 2 Y CA -0.204 57.877 58.100 -0.032 0.000 1.252 2 Y CB 0.046 38.489 38.460 -0.027 0.000 1.123 2 Y HN 0.175 nan 8.280 nan 0.000 0.524 3 R N 1.210 121.756 120.500 0.076 0.000 2.062 3 R HA -0.155 4.187 4.340 0.003 0.000 0.231 3 R C 2.252 178.567 176.300 0.025 0.000 1.136 3 R CA 1.922 58.050 56.100 0.047 0.000 0.948 3 R CB -0.229 30.082 30.300 0.018 0.000 0.845 3 R HN 0.377 nan 8.270 nan 0.000 0.430 4 K N 0.085 120.482 120.400 -0.006 0.000 2.152 4 K HA -0.060 4.261 4.320 0.003 0.000 0.206 4 K C 2.048 178.638 176.600 -0.017 0.000 1.048 4 K CA 1.729 58.000 56.287 -0.027 0.000 0.933 4 K CB -0.351 32.110 32.500 -0.065 0.000 0.721 4 K HN 0.193 nan 8.250 nan 0.000 0.447 5 G N 1.157 109.962 108.800 0.008 0.000 2.394 5 G HA2 -0.164 3.798 3.960 0.003 0.000 0.215 5 G HA3 -0.164 3.798 3.960 0.003 0.000 0.215 5 G C 1.749 176.680 174.900 0.052 0.000 1.165 5 G CA 0.712 45.828 45.100 0.028 0.000 0.784 5 G HN 0.443 nan 8.290 nan 0.000 0.535 6 A N 0.286 123.143 122.820 0.061 0.000 1.933 6 A HA -0.114 4.207 4.320 0.003 0.000 0.218 6 A C 2.271 179.885 177.584 0.051 0.000 1.175 6 A CA 2.084 54.150 52.037 0.047 0.000 0.628 6 A CB -0.492 18.534 19.000 0.044 0.000 0.814 6 A HN 0.472 nan 8.150 nan 0.000 0.444 7 Q N -0.636 119.194 119.800 0.049 0.000 2.079 7 Q HA -0.094 4.248 4.340 0.003 0.000 0.200 7 Q C 2.215 178.275 176.000 0.101 0.000 0.974 7 Q CA 1.467 57.305 55.803 0.058 0.000 0.840 7 Q CB -0.340 28.422 28.738 0.039 0.000 0.898 7 Q HN 0.593 nan 8.270 nan 0.000 0.430 8 A N 0.903 123.788 122.820 0.108 0.000 1.902 8 A HA -0.240 4.082 4.320 0.003 0.000 0.217 8 A C 1.785 179.558 177.584 0.316 0.000 1.181 8 A CA 1.727 53.907 52.037 0.238 0.000 0.623 8 A CB -0.570 18.498 19.000 0.113 0.000 0.818 8 A HN 0.544 nan 8.150 nan 0.000 0.443 9 E N -0.612 119.693 120.200 0.174 0.000 2.085 9 E HA -0.204 4.148 4.350 0.003 0.000 0.194 9 E C 2.350 178.992 176.600 0.070 0.000 0.994 9 E CA 1.219 57.685 56.400 0.109 0.000 0.801 9 E CB -0.171 29.561 29.700 0.053 0.000 0.743 9 E HN 0.538 nan 8.360 nan 0.000 0.453 10 R N 0.733 121.277 120.500 0.073 0.000 2.081 10 R HA -0.141 4.201 4.340 0.003 0.000 0.235 10 R C 2.209 178.545 176.300 0.059 0.000 1.131 10 R CA 1.418 57.549 56.100 0.052 0.000 0.960 10 R CB -0.093 30.237 30.300 0.050 0.000 0.856 10 R HN 0.247 nan 8.270 nan 0.000 0.436 11 E N 0.438 120.705 120.200 0.111 0.000 2.072 11 E HA -0.192 4.160 4.350 0.003 0.000 0.191 11 E C 1.881 178.493 176.600 0.020 0.000 0.985 11 E CA 0.803 57.277 56.400 0.124 0.000 0.801 11 E CB -0.100 29.754 29.700 0.258 0.000 0.750 11 E HN 0.099 nan 8.360 nan 0.000 0.452 12 L N 1.241 122.431 121.223 -0.055 0.000 2.093 12 L HA -0.107 4.235 4.340 0.003 0.000 0.208 12 L C 1.993 178.747 176.870 -0.194 0.000 1.085 12 L CA 1.353 55.992 54.840 -0.335 0.000 0.755 12 L CB -0.199 41.568 42.059 -0.486 0.000 0.904 12 L HN 0.109 nan 8.230 nan 0.000 0.435 13 I N -0.624 119.893 120.570 -0.089 0.000 2.208 13 I HA -0.306 3.866 4.170 0.003 0.000 0.245 13 I C 2.336 178.431 176.117 -0.036 0.000 1.097 13 I CA 1.061 62.327 61.300 -0.057 0.000 1.363 13 I CB -0.435 37.554 38.000 -0.018 0.000 1.051 13 I HN 0.213 nan 8.210 nan 0.000 0.413 14 K N 0.370 120.758 120.400 -0.019 0.000 2.026 14 K HA -0.140 4.182 4.320 0.003 0.000 0.208 14 K C 2.069 178.673 176.600 0.007 0.000 1.048 14 K CA 1.309 57.600 56.287 0.006 0.000 0.929 14 K CB -0.655 31.858 32.500 0.022 0.000 0.713 14 K HN 0.181 nan 8.250 nan 0.000 0.439 15 L N 1.112 122.310 121.223 -0.042 0.000 2.042 15 L HA -0.147 4.194 4.340 0.003 0.000 0.210 15 L C 2.413 179.270 176.870 -0.023 0.000 1.076 15 L CA 1.402 56.215 54.840 -0.046 0.000 0.749 15 L CB -0.943 40.998 42.059 -0.197 0.000 0.893 15 L HN 0.080 nan 8.230 nan 0.000 0.432 16 L N -1.210 119.946 121.223 -0.111 0.000 2.027 16 L HA -0.200 4.141 4.340 0.003 0.000 0.206 16 L C 2.494 179.447 176.870 0.137 0.000 1.074 16 L CA 1.152 55.937 54.840 -0.091 0.000 0.745 16 L CB -0.533 41.409 42.059 -0.194 0.000 0.898 16 L HN 0.298 nan 8.230 nan 0.000 0.433 17 E N 0.189 120.447 120.200 0.095 0.000 2.085 17 E HA -0.290 4.061 4.350 0.003 0.000 0.194 17 E C 2.125 178.792 176.600 0.112 0.000 0.994 17 E CA 1.227 57.691 56.400 0.108 0.000 0.801 17 E CB -0.071 29.665 29.700 0.060 0.000 0.743 17 E HN 0.293 nan 8.360 nan 0.000 0.453 18 K N 0.271 120.741 120.400 0.117 0.000 2.281 18 K HA -0.176 4.145 4.320 0.003 0.000 0.203 18 K C 0.927 177.552 176.600 0.042 0.000 1.046 18 K CA 1.217 57.553 56.287 0.081 0.000 0.938 18 K CB 0.010 32.568 32.500 0.097 0.000 0.737 18 K HN 0.179 nan 8.250 nan 0.000 0.458 19 H N -1.659 117.445 119.070 0.057 0.000 2.517 19 H HA 0.213 4.771 4.556 0.002 0.000 0.282 19 H C 0.720 176.103 175.328 0.092 0.000 1.023 19 H CA 0.608 56.710 56.048 0.090 0.000 1.169 19 H CB 1.125 30.964 29.762 0.129 0.000 1.454 19 H HN 0.446 nan 8.280 nan 0.000 0.556 20 G N -0.413 108.461 108.800 0.122 0.000 2.157 20 G HA2 -0.261 3.700 3.960 0.003 0.000 0.239 20 G HA3 -0.261 3.700 3.960 0.003 0.000 0.239 20 G C -0.048 174.783 174.900 -0.116 0.000 0.982 20 G CA -0.399 44.683 45.100 -0.030 0.000 0.650 20 G HN 0.245 nan 8.290 nan 0.000 0.527 21 F N 1.361 121.302 119.950 -0.015 0.000 2.379 21 F HA 0.677 5.206 4.527 0.002 0.000 0.332 21 F C 0.806 176.595 175.800 -0.019 0.000 1.096 21 F CA -0.023 57.957 58.000 -0.034 0.000 1.105 21 F CB 1.722 40.691 39.000 -0.053 0.000 1.189 21 F HN 0.267 nan 8.300 nan 0.000 0.515 22 A N 3.027 125.937 122.820 0.150 0.000 2.274 22 A HA 0.731 5.053 4.320 0.003 0.000 0.309 22 A C -1.015 176.650 177.584 0.135 0.000 1.226 22 A CA -0.520 51.580 52.037 0.106 0.000 0.853 22 A CB 0.489 19.533 19.000 0.073 0.000 1.146 22 A HN 0.540 nan 8.150 nan 0.000 0.518 23 V N 2.782 122.751 119.914 0.092 0.000 2.823 23 V HA 0.677 4.799 4.120 0.003 0.000 0.312 23 V C -0.135 175.985 176.094 0.043 0.000 1.072 23 V CA -0.608 61.731 62.300 0.064 0.000 0.937 23 V CB 1.708 33.547 31.823 0.026 0.000 1.013 23 V HN 1.051 nan 8.190 nan 0.000 0.430 24 V N 1.426 121.359 119.914 0.031 0.000 2.735 24 V HA 0.727 4.849 4.120 0.003 0.000 0.310 24 V C -0.479 175.609 176.094 -0.011 0.000 1.061 24 V CA -1.016 61.296 62.300 0.019 0.000 0.913 24 V CB 1.721 33.566 31.823 0.037 0.000 1.005 24 V HN 0.918 nan 8.190 nan 0.000 0.428 25 R N 2.791 123.282 120.500 -0.014 0.000 2.229 25 R HA 0.541 4.883 4.340 0.003 0.000 0.328 25 R C 0.238 176.513 176.300 -0.043 0.000 1.009 25 R CA -0.033 56.047 56.100 -0.033 0.000 0.864 25 R CB 1.371 31.657 30.300 -0.024 0.000 1.085 25 R HN 1.051 nan 8.270 nan 0.000 0.453 26 S N 3.191 118.848 115.700 -0.071 0.000 2.525 26 S HA 0.194 4.665 4.470 0.003 0.000 0.285 26 S C -0.048 174.508 174.600 -0.073 0.000 1.283 26 S CA -0.397 57.753 58.200 -0.083 0.000 1.072 26 S CB 0.418 63.532 63.200 -0.144 0.000 0.867 26 S HN 0.684 nan 8.310 nan 0.000 0.492 27 A N 4.113 126.899 122.820 -0.056 0.000 2.396 27 A HA 0.557 4.879 4.320 0.003 0.000 0.279 27 A C 1.524 179.065 177.584 -0.072 0.000 1.165 27 A CA 0.116 52.120 52.037 -0.056 0.000 0.824 27 A CB -1.019 17.959 19.000 -0.036 0.000 1.100 27 A HN 2.098 nan 8.150 nan 0.000 0.516 28 G N 1.600 110.344 108.800 -0.093 0.000 2.253 28 G HA2 -0.208 3.754 3.960 0.003 0.000 0.251 28 G HA3 -0.208 3.754 3.960 0.003 0.000 0.251 28 G C 0.733 175.561 174.900 -0.119 0.000 0.998 28 G CA 0.435 45.469 45.100 -0.110 0.000 0.621 28 G HN 1.995 nan 8.290 nan 0.000 0.524 29 S N -0.429 115.201 115.700 -0.117 0.000 3.581 29 S HA -0.260 4.212 4.470 0.003 0.000 0.354 29 S C 1.669 176.190 174.600 -0.132 0.000 1.059 29 S CA 1.934 60.055 58.200 -0.132 0.000 1.060 29 S CB -1.073 62.057 63.200 -0.116 0.000 0.908 29 S HN 0.993 nan 8.310 nan 0.000 0.475 30 K N 0.553 120.879 120.400 -0.123 0.000 2.020 30 K HA -0.194 4.128 4.320 0.003 0.000 0.212 30 K C 1.998 178.523 176.600 -0.126 0.000 1.050 30 K CA 1.775 58.003 56.287 -0.099 0.000 0.929 30 K CB -0.148 32.312 32.500 -0.067 0.000 0.714 30 K HN 0.228 nan 8.250 nan 0.000 0.443 31 K N -0.627 119.633 120.400 -0.234 0.000 2.286 31 K HA 0.075 4.396 4.320 0.003 0.000 0.203 31 K C 0.540 176.913 176.600 -0.378 0.000 1.078 31 K CA 0.399 56.495 56.287 -0.318 0.000 0.957 31 K CB 0.728 32.895 32.500 -0.555 0.000 1.018 31 K HN 0.146 nan 8.250 nan 0.000 0.484 32 V N -2.498 117.125 119.914 -0.484 0.000 3.182 32 V HA 0.465 4.587 4.120 0.003 0.000 0.308 32 V C -0.416 175.527 176.094 -0.252 0.000 1.240 32 V CA -0.800 61.291 62.300 -0.350 0.000 1.063 32 V CB 2.127 33.696 31.823 -0.424 0.000 1.076 32 V HN -0.076 nan 8.190 nan 0.000 0.446 33 D N 0.222 120.521 120.400 -0.168 0.000 2.259 33 D HA 0.316 4.958 4.640 0.003 0.000 0.216 33 D C 0.332 176.565 176.300 -0.111 0.000 0.961 33 D CA 1.278 55.208 54.000 -0.117 0.000 0.878 33 D CB 0.585 41.346 40.800 -0.066 0.000 1.009 33 D HN 0.473 nan 8.370 nan 0.000 0.490 34 L N 0.265 121.419 121.223 -0.116 0.000 2.393 34 L HA 0.541 4.883 4.340 0.003 0.000 0.260 34 L C -0.948 175.849 176.870 -0.122 0.000 1.002 34 L CA -0.947 53.832 54.840 -0.100 0.000 0.818 34 L CB 3.226 45.237 42.059 -0.079 0.000 1.369 34 L HN -0.373 nan 8.230 nan 0.000 0.412 35 V N 1.014 120.869 119.914 -0.100 0.000 2.577 35 V HA 0.837 4.958 4.120 0.003 0.000 0.303 35 V C -0.444 175.647 176.094 -0.005 0.000 1.042 35 V CA -0.376 61.857 62.300 -0.112 0.000 0.872 35 V CB 1.733 33.431 31.823 -0.208 0.000 0.998 35 V HN 0.882 nan 8.190 nan 0.000 0.423 36 A N 3.267 126.112 122.820 0.042 0.000 2.454 36 A HA 1.037 5.359 4.320 0.003 0.000 0.302 36 A C -0.142 177.631 177.584 0.315 0.000 1.079 36 A CA -0.202 51.919 52.037 0.141 0.000 0.731 36 A CB 2.189 21.183 19.000 -0.010 0.000 1.299 36 A HN 1.294 nan 8.150 nan 0.000 0.413 37 G N 0.140 109.165 108.800 0.374 0.000 2.706 37 G HA2 0.482 4.444 3.960 0.003 0.000 0.297 37 G HA3 0.482 4.444 3.960 0.003 0.000 0.297 37 G C -0.551 174.293 174.900 -0.094 0.000 1.403 37 G CA -0.157 45.033 45.100 0.151 0.000 0.954 37 G HN 1.028 nan 8.290 nan 0.000 0.500 38 N N -0.236 118.144 118.700 -0.532 0.000 2.160 38 N HA 0.282 5.023 4.740 0.003 0.000 0.226 38 N C 1.265 176.510 175.510 -0.443 0.000 1.256 38 N CA 0.783 53.419 53.050 -0.691 0.000 0.890 38 N CB 1.010 38.629 38.487 -1.446 0.000 1.116 38 N HN 1.713 nan 8.380 nan 0.000 0.517 39 G N 0.804 109.357 108.800 -0.412 0.000 2.238 39 G HA2 -0.306 3.656 3.960 0.003 0.000 0.217 39 G HA3 -0.306 3.656 3.960 0.003 0.000 0.217 39 G C 0.690 175.463 174.900 -0.212 0.000 0.996 39 G CA 0.485 45.450 45.100 -0.224 0.000 0.632 39 G HN 0.523 nan 8.290 nan 0.000 0.503 40 K N -0.095 120.107 120.400 -0.330 0.000 2.485 40 K HA 0.316 4.638 4.320 0.003 0.000 0.200 40 K C 0.748 177.240 176.600 -0.180 0.000 1.344 40 K CA 0.518 56.705 56.287 -0.167 0.000 0.948 40 K CB 0.434 32.866 32.500 -0.114 0.000 1.454 40 K HN 0.160 nan 8.250 nan 0.000 0.502 41 K N 0.611 120.855 120.400 -0.261 0.000 2.206 41 K HA 0.237 4.559 4.320 0.003 0.000 0.264 41 K C -1.740 174.751 176.600 -0.182 0.000 0.967 41 K CA -0.525 55.724 56.287 -0.063 0.000 0.844 41 K CB 0.886 33.477 32.500 0.152 0.000 1.099 41 K HN -0.068 nan 8.250 nan 0.000 0.441 42 Y N 3.968 124.403 120.300 0.225 0.000 2.376 42 Y HA 0.473 5.024 4.550 0.002 0.000 0.340 42 Y C -0.675 175.322 175.900 0.162 0.000 0.965 42 Y CA -0.877 57.368 58.100 0.241 0.000 1.078 42 Y CB 1.597 40.216 38.460 0.265 0.000 1.193 42 Y HN 0.297 nan 8.280 nan 0.000 0.452 43 L N 2.942 124.296 121.223 0.218 0.000 2.386 43 L HA 0.667 5.008 4.340 0.003 0.000 0.271 43 L C -1.199 175.677 176.870 0.010 0.000 0.993 43 L CA -0.702 54.174 54.840 0.060 0.000 0.819 43 L CB 1.993 43.986 42.059 -0.110 0.000 1.294 43 L HN 0.600 nan 8.230 nan 0.000 0.414 44 C N 4.133 123.439 119.300 0.010 0.000 2.301 44 C HA 0.649 5.110 4.460 0.003 0.000 0.323 44 C C 0.086 175.062 174.990 -0.024 0.000 1.265 44 C CA -0.592 58.411 59.018 -0.025 0.000 1.503 44 C CB 0.187 27.977 27.740 0.083 0.000 2.195 44 C HN 0.541 nan 8.230 nan 0.000 0.477 45 I N 2.617 123.148 120.570 -0.065 0.000 2.433 45 I HA 0.424 4.596 4.170 0.003 0.000 0.292 45 I C -0.297 175.785 176.117 -0.058 0.000 1.001 45 I CA -0.291 60.982 61.300 -0.045 0.000 1.119 45 I CB 1.745 39.720 38.000 -0.042 0.000 1.289 45 I HN 0.499 nan 8.210 nan 0.000 0.438 46 E N 5.692 125.869 120.200 -0.039 0.000 2.133 46 E HA 0.448 4.799 4.350 0.003 0.000 0.274 46 E C -1.514 175.066 176.600 -0.034 0.000 0.930 46 E CA -0.520 55.849 56.400 -0.052 0.000 0.770 46 E CB 1.513 31.180 29.700 -0.055 0.000 1.104 46 E HN 0.323 nan 8.360 nan 0.000 0.403 47 V N 5.960 125.863 119.914 -0.018 0.000 2.394 47 V HA 0.462 4.583 4.120 0.003 0.000 0.282 47 V C -0.121 175.948 176.094 -0.041 0.000 1.031 47 V CA -0.759 61.555 62.300 0.023 0.000 0.881 47 V CB 1.323 33.204 31.823 0.097 0.000 0.982 47 V HN 0.554 nan 8.190 nan 0.000 0.451 48 K N 3.575 123.909 120.400 -0.110 0.000 2.318 48 K HA 0.822 5.144 4.320 0.003 0.000 0.249 48 K C -1.174 175.255 176.600 -0.286 0.000 0.942 48 K CA -0.695 55.478 56.287 -0.191 0.000 0.808 48 K CB 2.713 35.064 32.500 -0.250 0.000 1.189 48 K HN 0.381 nan 8.250 nan 0.000 0.428 49 V N 0.300 120.047 119.914 -0.278 0.000 2.841 49 V HA 0.596 4.718 4.120 0.003 0.000 0.310 49 V C -0.444 175.470 176.094 -0.301 0.000 1.090 49 V CA -0.745 61.350 62.300 -0.342 0.000 0.930 49 V CB 2.151 33.825 31.823 -0.248 0.000 1.014 49 V HN 0.895 nan 8.190 nan 0.000 0.425 50 T N 2.180 116.533 114.554 -0.334 0.000 2.932 50 T HA 0.384 4.736 4.350 0.003 0.000 0.318 50 T C 0.189 174.792 174.700 -0.161 0.000 1.265 50 T CA -0.556 61.402 62.100 -0.237 0.000 1.036 50 T CB 1.991 70.707 68.868 -0.253 0.000 1.209 50 T HN 0.696 nan 8.240 nan 0.000 0.484 51 K N 1.293 121.628 120.400 -0.108 0.000 2.361 51 K HA 0.194 4.516 4.320 0.003 0.000 0.196 51 K C 0.659 177.245 176.600 -0.024 0.000 1.039 51 K CA 0.331 56.581 56.287 -0.062 0.000 1.001 51 K CB 0.292 32.758 32.500 -0.057 0.000 0.795 51 K HN 0.378 nan 8.250 nan 0.000 0.495 52 K N 1.266 121.641 120.400 -0.042 0.000 2.155 52 K HA 0.002 4.324 4.320 0.003 0.000 0.237 52 K C 0.324 176.981 176.600 0.095 0.000 1.040 52 K CA -0.013 56.258 56.287 -0.026 0.000 0.912 52 K CB 0.429 32.806 32.500 -0.205 0.000 1.137 52 K HN -0.007 nan 8.250 nan 0.000 0.498 53 D N -0.316 120.160 120.400 0.127 0.000 2.388 53 D HA -0.009 4.633 4.640 0.003 0.000 0.221 53 D C -0.228 176.176 176.300 0.172 0.000 1.133 53 D CA -0.071 53.990 54.000 0.102 0.000 0.831 53 D CB -0.096 40.717 40.800 0.021 0.000 0.962 53 D HN 0.559 nan 8.370 nan 0.000 0.502 54 H N -2.089 117.046 119.070 0.108 0.000 3.068 54 H HA 0.600 5.159 4.556 0.004 0.000 0.342 54 H C -2.032 173.307 175.328 0.019 0.000 1.284 54 H CA -1.221 54.859 56.048 0.054 0.000 1.181 54 H CB 0.768 30.448 29.762 -0.136 0.000 1.898 54 H HN 0.015 nan 8.280 nan 0.000 0.540 55 L N 1.845 123.034 121.223 -0.056 0.000 2.455 55 L HA 0.448 4.790 4.340 0.003 0.000 0.264 55 L C -1.859 174.854 176.870 -0.263 0.000 0.968 55 L CA -0.561 54.164 54.840 -0.191 0.000 0.827 55 L CB 1.831 43.803 42.059 -0.145 0.000 1.317 55 L HN 0.585 nan 8.230 nan 0.000 0.407 56 Y N 3.938 124.190 120.300 -0.081 0.000 2.327 56 Y HA 0.570 5.121 4.550 0.002 0.000 0.336 56 Y C -0.058 175.728 175.900 -0.190 0.000 1.035 56 Y CA -0.359 57.676 58.100 -0.108 0.000 1.165 56 Y CB 1.536 39.967 38.460 -0.048 0.000 1.181 56 Y HN 0.292 nan 8.280 nan 0.000 0.494 57 V N 3.941 123.750 119.914 -0.176 0.000 2.378 57 V HA 0.555 4.677 4.120 0.003 0.000 0.288 57 V C 0.545 176.590 176.094 -0.082 0.000 1.016 57 V CA -1.004 61.160 62.300 -0.227 0.000 0.840 57 V CB 1.200 32.718 31.823 -0.509 0.000 0.994 57 V HN 0.961 nan 8.190 nan 0.000 0.431 58 G N 3.304 112.095 108.800 -0.016 0.000 2.572 58 G HA2 0.320 4.282 3.960 0.003 0.000 0.261 58 G HA3 0.320 4.282 3.960 0.003 0.000 0.261 58 G C 0.763 175.699 174.900 0.060 0.000 1.197 58 G CA -0.164 44.954 45.100 0.029 0.000 0.870 58 G HN 0.872 nan 8.290 nan 0.000 0.548 59 K N 0.053 120.497 120.400 0.073 0.000 2.062 59 K HA -0.043 4.278 4.320 0.003 0.000 0.205 59 K C 2.209 178.844 176.600 0.059 0.000 1.051 59 K CA 0.762 57.098 56.287 0.082 0.000 0.941 59 K CB -0.074 32.471 32.500 0.076 0.000 0.719 59 K HN 0.417 nan 8.250 nan 0.000 0.440 60 R N 1.262 121.787 120.500 0.041 0.000 2.083 60 R HA -0.205 4.137 4.340 0.003 0.000 0.237 60 R C 1.974 178.292 176.300 0.030 0.000 1.137 60 R CA 2.200 58.319 56.100 0.033 0.000 0.951 60 R CB -0.438 29.876 30.300 0.022 0.000 0.851 60 R HN 0.300 nan 8.270 nan 0.000 0.434 61 D N -0.080 120.333 120.400 0.021 0.000 2.123 61 D HA -0.187 4.455 4.640 0.003 0.000 0.196 61 D C 1.758 178.070 176.300 0.020 0.000 0.992 61 D CA 1.474 55.480 54.000 0.010 0.000 0.833 61 D CB 0.048 40.844 40.800 -0.007 0.000 0.954 61 D HN 0.188 nan 8.370 nan 0.000 0.455 62 M N -0.225 119.399 119.600 0.040 0.000 2.254 62 M HA 0.110 4.591 4.480 0.003 0.000 0.265 62 M C 2.356 178.693 176.300 0.061 0.000 1.066 62 M CA 1.038 56.373 55.300 0.057 0.000 1.123 62 M CB -1.310 31.349 32.600 0.098 0.000 1.388 62 M HN 0.126 nan 8.290 nan 0.000 0.425 63 G N 0.027 108.861 108.800 0.057 0.000 2.422 63 G HA2 -0.235 3.726 3.960 0.003 0.000 0.218 63 G HA3 -0.235 3.726 3.960 0.003 0.000 0.218 63 G C 1.844 176.781 174.900 0.063 0.000 1.146 63 G CA 0.715 45.850 45.100 0.057 0.000 0.769 63 G HN 0.417 nan 8.290 nan 0.000 0.547 64 R N -0.364 120.169 120.500 0.055 0.000 2.075 64 R HA -0.003 4.339 4.340 0.003 0.000 0.232 64 R C 2.468 178.824 176.300 0.093 0.000 1.126 64 R CA 1.354 57.493 56.100 0.065 0.000 0.963 64 R CB -0.386 29.935 30.300 0.035 0.000 0.858 64 R HN 0.353 nan 8.270 nan 0.000 0.435 65 L N 1.269 122.532 121.223 0.068 0.000 2.017 65 L HA -0.136 4.206 4.340 0.003 0.000 0.208 65 L C 2.074 179.024 176.870 0.133 0.000 1.073 65 L CA 1.717 56.606 54.840 0.082 0.000 0.745 65 L CB -0.408 41.677 42.059 0.044 0.000 0.894 65 L HN 0.230 nan 8.230 nan 0.000 0.432 66 I N -0.440 120.192 120.570 0.102 0.000 2.208 66 I HA -0.270 3.902 4.170 0.003 0.000 0.245 66 I C 2.512 178.691 176.117 0.105 0.000 1.097 66 I CA 1.513 62.871 61.300 0.097 0.000 1.363 66 I CB -0.372 37.672 38.000 0.073 0.000 1.051 66 I HN 0.377 nan 8.210 nan 0.000 0.413 67 E N 1.200 121.465 120.200 0.108 0.000 2.077 67 E HA -0.270 4.082 4.350 0.003 0.000 0.193 67 E C 2.013 178.684 176.600 0.118 0.000 0.989 67 E CA 1.561 58.018 56.400 0.096 0.000 0.800 67 E CB -0.457 29.297 29.700 0.090 0.000 0.746 67 E HN 0.433 nan 8.360 nan 0.000 0.452 68 F N 0.413 120.388 119.950 0.042 0.000 2.146 68 F HA -0.087 4.442 4.527 0.004 0.000 0.298 68 F C 2.216 178.072 175.800 0.094 0.000 1.096 68 F CA 1.631 59.665 58.000 0.057 0.000 1.275 68 F CB -0.328 38.688 39.000 0.026 0.000 1.008 68 F HN -0.029 nan 8.300 nan 0.000 0.480 69 S N 0.457 116.293 115.700 0.228 0.000 2.402 69 S HA -0.148 4.323 4.470 0.003 0.000 0.229 69 S C 2.104 176.754 174.600 0.082 0.000 1.021 69 S CA 0.914 59.217 58.200 0.171 0.000 0.974 69 S CB -0.407 62.898 63.200 0.174 0.000 0.800 69 S HN 0.388 nan 8.310 nan 0.000 0.484 70 R N 1.318 121.847 120.500 0.048 0.000 2.073 70 R HA -0.006 4.336 4.340 0.003 0.000 0.234 70 R C 2.397 178.677 176.300 -0.033 0.000 1.134 70 R CA 1.180 57.291 56.100 0.018 0.000 0.952 70 R CB -0.124 30.189 30.300 0.020 0.000 0.850 70 R HN 0.299 nan 8.270 nan 0.000 0.433 71 R N -0.713 119.738 120.500 -0.083 0.000 2.066 71 R HA -0.142 4.200 4.340 0.003 0.000 0.232 71 R C 2.245 178.432 176.300 -0.189 0.000 1.131 71 R CA 1.763 57.778 56.100 -0.141 0.000 0.955 71 R CB -0.477 29.715 30.300 -0.181 0.000 0.851 71 R HN 0.213 nan 8.270 nan 0.000 0.432 72 F N 0.372 120.074 119.950 -0.414 0.000 2.134 72 F HA -0.040 4.489 4.527 0.003 0.000 0.299 72 F C 1.161 176.831 175.800 -0.217 0.000 1.097 72 F CA 1.944 59.720 58.000 -0.374 0.000 1.264 72 F CB 0.103 38.817 39.000 -0.477 0.000 1.001 72 F HN 0.266 nan 8.300 nan 0.000 0.479 73 G N 0.041 108.860 108.800 0.031 0.000 2.309 73 G HA2 0.115 4.077 3.960 0.003 0.000 0.183 73 G HA3 0.115 4.077 3.960 0.003 0.000 0.183 73 G C 0.003 175.009 174.900 0.176 0.000 1.063 73 G CA -0.166 44.924 45.100 -0.016 0.000 0.768 73 G HN 0.897 nan 8.290 nan 0.000 0.490 74 G N -1.018 107.964 108.800 0.303 0.000 2.658 74 G HA2 0.715 4.677 3.960 0.003 0.000 0.292 74 G HA3 0.715 4.677 3.960 0.003 0.000 0.292 74 G C -0.263 174.759 174.900 0.204 0.000 1.320 74 G CA -1.143 44.154 45.100 0.328 0.000 0.933 74 G HN 0.613 nan 8.290 nan 0.000 0.476 75 I N 2.420 123.096 120.570 0.177 0.000 2.396 75 I HA 0.211 4.382 4.170 0.003 0.000 0.289 75 I C -1.745 174.428 176.117 0.094 0.000 1.056 75 I CA -1.626 59.744 61.300 0.117 0.000 1.365 75 I CB 1.700 39.757 38.000 0.094 0.000 1.407 75 I HN 0.146 nan 8.210 nan 0.000 0.509 76 P HA 0.120 nan 4.420 nan 0.000 0.274 76 P C -0.720 176.618 177.300 0.064 0.000 1.291 76 P CA 0.040 63.188 63.100 0.080 0.000 0.815 76 P CB 0.829 32.580 31.700 0.085 0.000 0.897 77 V N 5.588 125.533 119.914 0.051 0.000 2.555 77 V HA 0.314 4.436 4.120 0.003 0.000 0.302 77 V C 0.222 176.345 176.094 0.048 0.000 1.038 77 V CA -0.906 61.431 62.300 0.062 0.000 0.887 77 V CB 1.987 33.845 31.823 0.059 0.000 0.991 77 V HN 0.378 nan 8.190 nan 0.000 0.434 78 L N 4.668 125.914 121.223 0.038 0.000 2.287 78 L HA 0.872 5.213 4.340 0.003 0.000 0.287 78 L C 0.129 176.966 176.870 -0.056 0.000 1.022 78 L CA -0.170 54.636 54.840 -0.058 0.000 0.814 78 L CB 1.041 43.003 42.059 -0.161 0.000 1.217 78 L HN 0.767 nan 8.230 nan 0.000 0.420 79 A N 5.499 128.290 122.820 -0.048 0.000 2.291 79 A HA 0.752 5.073 4.320 0.003 0.000 0.311 79 A C -1.210 176.312 177.584 -0.103 0.000 1.224 79 A CA -0.519 51.472 52.037 -0.077 0.000 0.821 79 A CB 1.080 20.165 19.000 0.142 0.000 1.172 79 A HN 0.510 nan 8.150 nan 0.000 0.494 80 V N 3.155 122.927 119.914 -0.236 0.000 2.448 80 V HA 0.386 4.508 4.120 0.003 0.000 0.295 80 V C 0.139 175.873 176.094 -0.601 0.000 1.025 80 V CA -0.677 61.376 62.300 -0.412 0.000 0.859 80 V CB 1.701 33.244 31.823 -0.466 0.000 0.988 80 V HN 0.869 nan 8.190 nan 0.000 0.431 81 K N 4.799 124.622 120.400 -0.963 0.000 2.292 81 K HA 0.460 4.782 4.320 0.003 0.000 0.270 81 K C -1.298 174.818 176.600 -0.806 0.000 1.062 81 K CA -0.446 55.058 56.287 -1.305 0.000 0.916 81 K CB 0.418 31.852 32.500 -1.777 0.000 1.166 81 K HN 0.496 nan 8.250 nan 0.000 0.458 82 F N 5.503 125.208 119.950 -0.409 0.000 2.404 82 F HA 0.214 4.743 4.527 0.004 0.000 0.359 82 F C 0.482 176.138 175.800 -0.241 0.000 1.134 82 F CA -0.646 57.205 58.000 -0.248 0.000 1.160 82 F CB 0.548 39.454 39.000 -0.156 0.000 1.186 82 F HN 0.267 nan 8.300 nan 0.000 0.526 83 L N 5.008 126.174 121.223 -0.095 0.000 2.540 83 L HA -0.057 4.285 4.340 0.003 0.000 0.276 83 L C 0.880 177.733 176.870 -0.029 0.000 1.212 83 L CA 0.573 55.358 54.840 -0.091 0.000 0.893 83 L CB -0.175 41.828 42.059 -0.092 0.000 1.138 83 L HN 0.827 nan 8.230 nan 0.000 0.491 84 N N 0.207 118.888 118.700 -0.032 0.000 2.948 84 N HA -0.207 4.535 4.740 0.003 0.000 0.239 84 N C 0.320 175.829 175.510 -0.002 0.000 0.954 84 N CA 0.549 53.592 53.050 -0.011 0.000 0.941 84 N CB -0.561 37.920 38.487 -0.010 0.000 1.101 84 N HN 0.552 nan 8.380 nan 0.000 0.579 85 V N -2.273 117.644 119.914 0.005 0.000 3.261 85 V HA 0.711 4.833 4.120 0.003 0.000 0.212 85 V C 0.682 176.797 176.094 0.035 0.000 1.381 85 V CA 1.804 64.110 62.300 0.010 0.000 1.322 85 V CB 1.345 33.157 31.823 -0.018 0.000 1.188 85 V HN 0.505 nan 8.190 nan 0.000 0.520 86 G N -1.084 107.741 108.800 0.041 0.000 2.359 86 G HA2 0.169 4.131 3.960 0.003 0.000 0.293 86 G HA3 0.169 4.131 3.960 0.003 0.000 0.293 86 G C -2.157 172.778 174.900 0.059 0.000 1.300 86 G CA -0.398 44.747 45.100 0.074 0.000 0.888 86 G HN 0.414 nan 8.290 nan 0.000 0.541 87 W N 0.559 121.917 121.300 0.095 0.000 2.438 87 W HA 0.824 5.484 4.660 0.001 0.000 0.324 87 W C 0.480 176.988 176.519 -0.018 0.000 1.119 87 W CA -0.447 56.876 57.345 -0.036 0.000 1.221 87 W CB 1.534 30.958 29.460 -0.061 0.000 1.253 87 W HN 0.302 nan 8.180 nan 0.000 0.555 88 R N 2.401 122.958 120.500 0.094 0.000 2.673 88 R HA 0.564 4.905 4.340 0.003 0.000 0.281 88 R C -1.573 174.709 176.300 -0.030 0.000 0.991 88 R CA -1.387 54.850 56.100 0.230 0.000 0.896 88 R CB 1.496 32.060 30.300 0.441 0.000 1.201 88 R HN 0.438 nan 8.270 nan 0.000 0.457 89 F N 1.518 121.703 119.950 0.392 0.000 2.577 89 F HA 0.670 5.198 4.527 0.002 0.000 0.318 89 F C 0.126 176.100 175.800 0.290 0.000 1.065 89 F CA -0.989 57.170 58.000 0.264 0.000 0.929 89 F CB 2.291 41.359 39.000 0.114 0.000 1.237 89 F HN 0.250 nan 8.300 nan 0.000 0.468 90 I N 1.338 122.124 120.570 0.360 0.000 2.680 90 I HA 0.224 4.396 4.170 0.003 0.000 0.291 90 I C -1.316 174.899 176.117 0.163 0.000 1.244 90 I CA -0.446 61.020 61.300 0.276 0.000 1.042 90 I CB 1.956 40.169 38.000 0.355 0.000 1.277 90 I HN 0.749 nan 8.210 nan 0.000 0.423 91 E N 6.774 127.049 120.200 0.126 0.000 2.180 91 E HA 0.228 4.580 4.350 0.003 0.000 0.283 91 E C -1.264 175.378 176.600 0.070 0.000 1.061 91 E CA -0.336 56.115 56.400 0.086 0.000 0.861 91 E CB 1.551 31.293 29.700 0.069 0.000 1.056 91 E HN 0.481 nan 8.360 nan 0.000 0.407 92 V N 4.301 124.255 119.914 0.066 0.000 2.686 92 V HA 0.188 4.310 4.120 0.003 0.000 0.295 92 V C -0.407 175.714 176.094 0.045 0.000 1.055 92 V CA -0.017 62.317 62.300 0.057 0.000 1.050 92 V CB 1.611 33.479 31.823 0.075 0.000 0.984 92 V HN 0.762 nan 8.190 nan 0.000 0.482 93 S N 7.712 123.428 115.700 0.027 0.000 2.593 93 S HA 0.490 4.962 4.470 0.003 0.000 0.297 93 S C -1.670 172.949 174.600 0.033 0.000 1.112 93 S CA -0.895 57.320 58.200 0.025 0.000 1.043 93 S CB 1.756 64.960 63.200 0.007 0.000 1.054 93 S HN 0.813 nan 8.310 nan 0.000 0.516 94 P HA -0.167 nan 4.420 nan 0.000 0.217 94 P C -0.105 177.216 177.300 0.035 0.000 1.148 94 P CA 1.015 64.137 63.100 0.037 0.000 0.828 94 P CB -0.267 31.453 31.700 0.032 0.000 0.783 95 K N 2.069 122.484 120.400 0.026 0.000 2.451 95 K HA 0.128 4.449 4.320 0.003 0.000 0.280 95 K C 1.128 177.749 176.600 0.034 0.000 1.020 95 K CA -0.552 55.749 56.287 0.024 0.000 1.008 95 K CB 0.139 32.646 32.500 0.012 0.000 0.917 95 K HN 0.144 nan 8.250 nan 0.000 0.478 96 I N -0.982 119.614 120.570 0.044 0.000 3.392 96 I HA -0.181 3.991 4.170 0.003 0.000 0.286 96 I C 0.141 176.308 176.117 0.083 0.000 1.286 96 I CA 0.078 61.418 61.300 0.067 0.000 1.359 96 I CB 0.365 38.404 38.000 0.065 0.000 1.335 96 I HN 0.753 nan 8.210 nan 0.000 0.602 97 E N 1.293 121.583 120.200 0.150 0.000 3.762 97 E HA 0.057 4.409 4.350 0.003 0.000 0.198 97 E C 0.169 176.986 176.600 0.362 0.000 1.298 97 E CA -0.137 56.420 56.400 0.261 0.000 1.439 97 E CB -0.362 29.599 29.700 0.435 0.000 2.030 97 E HN 0.646 nan 8.360 nan 0.000 0.547 98 K N 1.242 121.849 120.400 0.344 0.000 3.071 98 K HA -0.176 4.145 4.320 0.003 0.000 0.262 98 K C -0.557 176.222 176.600 0.298 0.000 0.977 98 K CA 0.317 56.741 56.287 0.229 0.000 0.721 98 K CB -1.909 30.681 32.500 0.151 0.000 1.293 98 K HN 0.168 nan 8.250 nan 0.000 0.475 99 F N -2.636 117.396 119.950 0.136 0.000 2.535 99 F HA 0.787 5.316 4.527 0.003 0.000 0.367 99 F C 0.153 176.059 175.800 0.177 0.000 1.096 99 F CA -1.425 56.666 58.000 0.152 0.000 1.088 99 F CB 0.834 39.915 39.000 0.136 0.000 1.387 99 F HN -0.240 nan 8.300 nan 0.000 0.494 100 V N 1.568 121.532 119.914 0.083 0.000 2.435 100 V HA 0.343 4.465 4.120 0.003 0.000 0.290 100 V C -1.073 175.066 176.094 0.074 0.000 1.030 100 V CA -0.538 61.698 62.300 -0.107 0.000 0.881 100 V CB 1.183 32.925 31.823 -0.134 0.000 0.983 100 V HN 0.682 nan 8.190 nan 0.000 0.445 101 F N 3.935 123.783 119.950 -0.170 0.000 2.443 101 F HA 0.727 5.256 4.527 0.003 0.000 0.335 101 F C 0.545 176.479 175.800 0.222 0.000 1.104 101 F CA -0.084 57.965 58.000 0.082 0.000 1.013 101 F CB 1.860 40.876 39.000 0.026 0.000 1.136 101 F HN 0.674 nan 8.300 nan 0.000 0.470 102 T N 2.425 116.877 114.554 -0.169 0.000 2.887 102 T HA 0.439 4.791 4.350 0.003 0.000 0.292 102 T C -2.408 171.787 174.700 -0.842 0.000 1.087 102 T CA -1.992 59.883 62.100 -0.375 0.000 1.009 102 T CB 1.930 70.627 68.868 -0.286 0.000 1.203 102 T HN 0.321 nan 8.240 nan 0.000 0.518 103 P HA -0.066 nan 4.420 nan 0.000 0.229 103 P C 1.126 178.169 177.300 -0.428 0.000 1.150 103 P CA 0.941 63.471 63.100 -0.949 0.000 0.765 103 P CB -0.041 31.177 31.700 -0.804 0.000 0.783 104 S N -3.090 112.381 115.700 -0.380 0.000 2.523 104 S HA 0.163 4.635 4.470 0.003 0.000 0.217 104 S C 1.001 175.460 174.600 -0.236 0.000 0.996 104 S CA -0.330 57.730 58.200 -0.233 0.000 0.921 104 S CB -0.399 62.694 63.200 -0.178 0.000 0.829 104 S HN -0.066 nan 8.310 nan 0.000 0.495 105 S N 1.356 116.807 115.700 -0.416 0.000 2.608 105 S HA 0.619 5.090 4.470 0.003 0.000 0.261 105 S C 1.207 175.621 174.600 -0.311 0.000 1.314 105 S CA 0.046 57.956 58.200 -0.484 0.000 0.992 105 S CB 0.143 62.731 63.200 -1.020 0.000 0.935 105 S HN 1.106 nan 8.310 nan 0.000 0.564 106 G N -0.045 108.748 108.800 -0.012 0.000 2.578 106 G HA2 -0.182 3.779 3.960 0.003 0.000 0.284 106 G HA3 -0.182 3.779 3.960 0.003 0.000 0.284 106 G C -0.041 174.969 174.900 0.183 0.000 1.283 106 G CA 0.216 45.471 45.100 0.259 0.000 0.944 106 G HN 1.735 nan 8.290 nan 0.000 0.558 107 V N -3.057 117.018 119.914 0.268 0.000 3.158 107 V HA 0.938 5.060 4.120 0.003 0.000 0.311 107 V C 0.618 176.899 176.094 0.313 0.000 1.181 107 V CA 0.374 62.803 62.300 0.216 0.000 1.054 107 V CB 1.291 33.209 31.823 0.159 0.000 1.085 107 V HN 2.345 nan 8.190 nan 0.000 0.446 108 S N 0.646 116.485 115.700 0.231 0.000 2.614 108 S HA 0.358 4.829 4.470 0.003 0.000 0.265 108 S C 0.864 175.563 174.600 0.166 0.000 1.303 108 S CA 0.176 58.539 58.200 0.272 0.000 1.000 108 S CB 1.121 64.417 63.200 0.161 0.000 0.935 108 S HN 1.314 nan 8.310 nan 0.000 0.551 109 L N 1.048 122.304 121.223 0.056 0.000 2.012 109 L HA -0.066 4.276 4.340 0.003 0.000 0.210 109 L C 2.571 179.235 176.870 -0.344 0.000 1.073 109 L CA 2.386 56.895 54.840 -0.552 0.000 0.748 109 L CB -1.216 40.470 42.059 -0.621 0.000 0.891 109 L HN 1.027 nan 8.230 nan 0.000 0.431 110 E N -1.213 118.902 120.200 -0.142 0.000 2.085 110 E HA -0.251 4.101 4.350 0.003 0.000 0.194 110 E C 2.239 178.823 176.600 -0.027 0.000 0.994 110 E CA 1.780 58.153 56.400 -0.045 0.000 0.801 110 E CB -0.217 29.514 29.700 0.051 0.000 0.743 110 E HN 0.437 nan 8.360 nan 0.000 0.453 111 V N 0.479 120.387 119.914 -0.010 0.000 2.591 111 V HA -0.142 3.980 4.120 0.003 0.000 0.249 111 V C 2.169 178.255 176.094 -0.013 0.000 1.053 111 V CA 1.444 63.749 62.300 0.009 0.000 1.068 111 V CB -0.200 31.646 31.823 0.039 0.000 0.689 111 V HN 0.397 nan 8.190 nan 0.000 0.462 112 L N 0.401 121.587 121.223 -0.061 0.000 2.042 112 L HA -0.064 4.277 4.340 0.003 0.000 0.210 112 L C 2.008 178.817 176.870 -0.102 0.000 1.076 112 L CA 2.218 57.004 54.840 -0.091 0.000 0.749 112 L CB -0.543 41.382 42.059 -0.224 0.000 0.893 112 L HN 0.354 nan 8.230 nan 0.000 0.432 113 L N 0.030 121.172 121.223 -0.136 0.000 2.627 113 L HA 0.245 4.586 4.340 0.003 0.000 0.233 113 L C 1.250 178.133 176.870 0.022 0.000 1.144 113 L CA 0.084 54.893 54.840 -0.052 0.000 0.892 113 L CB -1.627 40.398 42.059 -0.056 0.000 1.039 113 L HN 0.532 nan 8.230 nan 0.000 0.442 114 G N 0.000 108.805 108.800 0.008 0.000 5.446 114 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 114 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 114 G CA 0.000 45.114 45.100 0.024 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925