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 3n1t_1_A DATA FIRST_RESID 3 DATA SEQUENCE EETIFSKIIR REIPSDIVYQ DDLVTAFRDI SPQAPTHILI IPNILIPTVN DATA SEQUENCE DVSAEHEQAL GRMITVAAKI AEQEGIAEDG YRLIMNTNRH GGQEVYHIAM DATA SEQUENCE HLLGGRPLGP MLAH 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.620 176.600 0.033 0.000 1.382 3 E CA 0.000 56.409 56.400 0.014 0.000 0.976 3 E CB 0.000 29.703 29.700 0.004 0.000 0.812 4 E N 1.158 121.381 120.200 0.039 0.000 2.415 4 E HA 0.155 4.505 4.350 -0.000 0.000 0.263 4 E C 0.381 177.016 176.600 0.058 0.000 0.995 4 E CA 0.807 57.246 56.400 0.065 0.000 0.915 4 E CB 0.737 30.473 29.700 0.060 0.000 0.951 4 E HN 0.530 nan 8.360 nan 0.000 0.449 5 T N 0.164 114.767 114.554 0.082 0.000 2.862 5 T HA 0.220 4.570 4.350 -0.000 0.000 0.276 5 T C 1.278 175.998 174.700 0.034 0.000 0.974 5 T CA -0.773 61.340 62.100 0.021 0.000 0.966 5 T CB 0.739 69.568 68.868 -0.065 0.000 1.072 5 T HN 0.552 nan 8.240 nan 0.000 0.538 6 I N -0.196 120.372 120.570 -0.004 0.000 2.530 6 I HA -0.108 4.062 4.170 -0.000 0.000 0.257 6 I C 1.466 177.671 176.117 0.147 0.000 1.179 6 I CA 1.338 62.666 61.300 0.047 0.000 1.440 6 I CB -0.233 37.791 38.000 0.040 0.000 1.087 6 I HN 0.557 nan 8.210 nan 0.000 0.440 7 F N 1.096 120.992 119.950 -0.090 0.000 2.216 7 F HA -0.199 4.327 4.527 -0.001 0.000 0.300 7 F C 3.004 178.683 175.800 -0.202 0.000 1.085 7 F CA 1.301 59.170 58.000 -0.218 0.000 1.326 7 F CB -1.493 37.291 39.000 -0.361 0.000 1.027 7 F HN 0.281 nan 8.300 nan 0.000 0.497 8 S N -0.217 115.561 115.700 0.129 0.000 2.383 8 S HA -0.174 4.295 4.470 -0.000 0.000 0.227 8 S C 1.891 176.501 174.600 0.017 0.000 1.026 8 S CA 0.876 59.130 58.200 0.091 0.000 0.981 8 S CB -0.517 62.764 63.200 0.136 0.000 0.818 8 S HN 0.370 nan 8.310 nan 0.000 0.472 9 K N 0.989 121.392 120.400 0.006 0.000 2.097 9 K HA 0.134 4.454 4.320 -0.000 0.000 0.205 9 K C 2.050 178.596 176.600 -0.090 0.000 1.050 9 K CA 1.368 57.637 56.287 -0.030 0.000 0.938 9 K CB -0.440 32.048 32.500 -0.020 0.000 0.718 9 K HN 0.397 nan 8.250 nan 0.000 0.442 10 I N 1.146 121.623 120.570 -0.156 0.000 2.163 10 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 10 I C 2.237 178.186 176.117 -0.280 0.000 1.085 10 I CA 1.361 62.468 61.300 -0.322 0.000 1.347 10 I CB -0.274 37.321 38.000 -0.675 0.000 1.044 10 I HN 0.107 nan 8.210 nan 0.000 0.408 11 I N 0.304 120.746 120.570 -0.212 0.000 2.208 11 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 11 I C 2.204 178.275 176.117 -0.077 0.000 1.097 11 I CA 1.518 62.745 61.300 -0.120 0.000 1.363 11 I CB -0.328 37.646 38.000 -0.043 0.000 1.051 11 I HN 0.147 nan 8.210 nan 0.000 0.413 12 R N 0.694 121.157 120.500 -0.062 0.000 2.320 12 R HA 0.124 4.464 4.340 -0.000 0.000 0.211 12 R C 0.062 176.332 176.300 -0.051 0.000 0.931 12 R CA -0.092 55.984 56.100 -0.041 0.000 1.071 12 R CB 0.068 30.355 30.300 -0.021 0.000 1.025 12 R HN 0.215 nan 8.270 nan 0.000 0.495 13 R N 0.381 120.835 120.500 -0.076 0.000 3.405 13 R HA -0.207 4.133 4.340 -0.000 0.000 0.258 13 R C -0.026 176.240 176.300 -0.057 0.000 1.030 13 R CA 0.897 56.952 56.100 -0.074 0.000 0.691 13 R CB -1.619 28.645 30.300 -0.060 0.000 1.093 13 R HN 0.453 nan 8.270 nan 0.000 0.448 14 E N -0.082 120.084 120.200 -0.057 0.000 2.476 14 E HA 0.120 4.470 4.350 -0.000 0.000 0.199 14 E C 0.755 177.328 176.600 -0.044 0.000 1.021 14 E CA 0.522 56.897 56.400 -0.041 0.000 0.907 14 E CB 0.372 30.054 29.700 -0.029 0.000 0.974 14 E HN 0.552 nan 8.360 nan 0.000 0.489 15 I N -1.980 118.551 120.570 -0.064 0.000 2.730 15 I HA 0.513 4.683 4.170 -0.000 0.000 0.298 15 I C -2.926 173.142 176.117 -0.082 0.000 1.089 15 I CA -2.968 58.295 61.300 -0.062 0.000 1.041 15 I CB 1.951 39.920 38.000 -0.052 0.000 1.235 15 I HN -0.325 nan 8.210 nan 0.000 0.423 16 P HA 0.296 nan 4.420 nan 0.000 0.267 16 P C -1.035 176.213 177.300 -0.086 0.000 1.200 16 P CA -0.035 63.027 63.100 -0.063 0.000 0.772 16 P CB 0.719 32.396 31.700 -0.038 0.000 0.855 17 S N -0.225 115.423 115.700 -0.087 0.000 2.595 17 S HA 0.329 4.799 4.470 -0.000 0.000 0.270 17 S C -1.647 172.933 174.600 -0.033 0.000 1.145 17 S CA -0.955 57.194 58.200 -0.085 0.000 0.825 17 S CB 1.124 64.181 63.200 -0.238 0.000 1.107 17 S HN 0.295 nan 8.310 nan 0.000 0.461 18 D N 1.258 121.671 120.400 0.021 0.000 2.479 18 D HA 0.398 5.038 4.640 -0.000 0.000 0.218 18 D C -0.540 175.803 176.300 0.070 0.000 1.131 18 D CA -0.357 53.662 54.000 0.032 0.000 0.916 18 D CB -0.156 40.662 40.800 0.030 0.000 1.022 18 D HN 0.561 nan 8.370 nan 0.000 0.515 19 I N 3.676 124.273 120.570 0.045 0.000 2.396 19 I HA -0.014 4.156 4.170 -0.000 0.000 0.289 19 I C 1.649 177.801 176.117 0.059 0.000 1.056 19 I CA -0.340 61.004 61.300 0.073 0.000 1.365 19 I CB 1.565 39.574 38.000 0.016 0.000 1.407 19 I HN 0.323 nan 8.210 nan 0.000 0.509 20 V N 5.171 125.135 119.914 0.084 0.000 3.644 20 V HA 0.236 4.356 4.120 -0.000 0.000 0.267 20 V C -0.233 175.941 176.094 0.133 0.000 1.277 20 V CA 0.290 62.634 62.300 0.073 0.000 1.096 20 V CB -0.342 31.508 31.823 0.045 0.000 0.828 20 V HN 0.694 nan 8.190 nan 0.000 0.446 21 Y N 1.171 121.466 120.300 -0.009 0.000 2.521 21 Y HA 0.647 5.196 4.550 -0.000 0.000 0.326 21 Y C -1.875 174.023 175.900 -0.004 0.000 1.176 21 Y CA -1.081 57.011 58.100 -0.013 0.000 1.079 21 Y CB 1.532 39.977 38.460 -0.026 0.000 1.341 21 Y HN 0.421 nan 8.280 nan 0.000 0.456 22 Q N 3.541 123.084 119.800 -0.429 0.000 2.353 22 Q HA 0.576 4.915 4.340 -0.000 0.000 0.275 22 Q C -1.779 174.005 176.000 -0.360 0.000 1.029 22 Q CA -0.874 54.824 55.803 -0.176 0.000 0.848 22 Q CB 2.912 31.597 28.738 -0.087 0.000 1.390 22 Q HN 0.631 nan 8.270 nan 0.000 0.401 23 D N -0.744 119.616 120.400 -0.067 0.000 2.867 23 D HA 0.265 4.905 4.640 -0.000 0.000 0.308 23 D C -0.420 175.897 176.300 0.028 0.000 1.202 23 D CA -0.589 53.388 54.000 -0.040 0.000 1.035 23 D CB -0.076 40.754 40.800 0.050 0.000 1.427 23 D HN 0.402 nan 8.370 nan 0.000 0.570 24 D N -0.871 119.551 120.400 0.037 0.000 2.347 24 D HA 0.065 4.705 4.640 -0.000 0.000 0.215 24 D C 1.439 177.774 176.300 0.059 0.000 0.976 24 D CA 0.590 54.614 54.000 0.039 0.000 0.884 24 D CB -0.180 40.638 40.800 0.030 0.000 0.915 24 D HN 0.238 nan 8.370 nan 0.000 0.526 25 L N -0.689 120.583 121.223 0.081 0.000 2.425 25 L HA 0.288 4.628 4.340 -0.000 0.000 0.215 25 L C 0.418 177.346 176.870 0.097 0.000 1.065 25 L CA 0.137 55.028 54.840 0.085 0.000 0.842 25 L CB 0.273 42.382 42.059 0.082 0.000 1.033 25 L HN -0.111 nan 8.230 nan 0.000 0.474 26 V N -0.987 119.002 119.914 0.125 0.000 2.888 26 V HA 0.565 4.685 4.120 -0.000 0.000 0.309 26 V C -0.835 175.361 176.094 0.169 0.000 1.114 26 V CA -0.394 61.987 62.300 0.135 0.000 0.940 26 V CB 2.491 34.383 31.823 0.115 0.000 1.021 26 V HN 0.108 nan 8.190 nan 0.000 0.426 27 T N 3.297 117.933 114.554 0.136 0.000 2.861 27 T HA 0.812 5.162 4.350 -0.000 0.000 0.287 27 T C -0.535 174.255 174.700 0.150 0.000 1.003 27 T CA -0.374 61.822 62.100 0.159 0.000 0.977 27 T CB 1.761 70.695 68.868 0.109 0.000 0.996 27 T HN 0.984 nan 8.240 nan 0.000 0.448 28 A N 3.026 125.949 122.820 0.171 0.000 2.355 28 A HA 0.956 5.275 4.320 -0.000 0.000 0.317 28 A C -1.045 176.604 177.584 0.109 0.000 1.094 28 A CA -0.841 51.207 52.037 0.018 0.000 0.764 28 A CB 0.610 19.605 19.000 -0.008 0.000 1.230 28 A HN 0.849 nan 8.150 nan 0.000 0.448 29 F N -0.598 119.270 119.950 -0.137 0.000 2.668 29 F HA 0.722 5.249 4.527 -0.000 0.000 0.309 29 F C -0.357 175.357 175.800 -0.144 0.000 1.117 29 F CA -1.185 56.733 58.000 -0.136 0.000 0.951 29 F CB 1.190 40.086 39.000 -0.174 0.000 1.323 29 F HN 0.541 nan 8.300 nan 0.000 0.451 30 R N 1.495 122.023 120.500 0.046 0.000 2.543 30 R HA 0.124 4.464 4.340 -0.000 0.000 0.277 30 R C -0.494 175.764 176.300 -0.070 0.000 1.074 30 R CA -0.499 55.570 56.100 -0.051 0.000 1.076 30 R CB 0.429 30.727 30.300 -0.003 0.000 0.993 30 R HN 0.708 nan 8.270 nan 0.000 0.459 31 D N 2.569 122.834 120.400 -0.225 0.000 2.389 31 D HA -0.038 4.602 4.640 -0.000 0.000 0.247 31 D C 1.010 177.241 176.300 -0.114 0.000 1.128 31 D CA 0.092 53.920 54.000 -0.287 0.000 0.884 31 D CB 1.023 41.347 40.800 -0.792 0.000 1.194 31 D HN 0.486 nan 8.370 nan 0.000 0.441 32 I N 2.327 122.887 120.570 -0.017 0.000 2.493 32 I HA -0.178 3.991 4.170 -0.000 0.000 0.254 32 I C 0.980 177.099 176.117 0.004 0.000 1.160 32 I CA 0.849 62.159 61.300 0.018 0.000 1.445 32 I CB 0.235 38.268 38.000 0.056 0.000 1.086 32 I HN 0.145 nan 8.210 nan 0.000 0.433 33 S N 2.307 117.999 115.700 -0.013 0.000 2.150 33 S HA 0.380 4.850 4.470 -0.000 0.000 0.171 33 S C -2.349 172.269 174.600 0.031 0.000 1.620 33 S CA -1.663 56.547 58.200 0.018 0.000 1.190 33 S CB 0.258 63.485 63.200 0.045 0.000 1.102 33 S HN 0.046 nan 8.310 nan 0.000 0.464 34 P HA 0.193 nan 4.420 nan 0.000 0.271 34 P C -0.230 177.222 177.300 0.253 0.000 1.218 34 P CA -0.054 63.141 63.100 0.159 0.000 0.780 34 P CB 0.660 32.419 31.700 0.099 0.000 0.901 35 Q N 0.261 120.304 119.800 0.405 0.000 2.217 35 Q HA 0.441 4.781 4.340 -0.000 0.000 0.217 35 Q C 0.228 176.248 176.000 0.033 0.000 0.844 35 Q CA -0.087 55.798 55.803 0.136 0.000 0.957 35 Q CB 0.931 29.706 28.738 0.061 0.000 1.127 35 Q HN 0.593 nan 8.270 nan 0.000 0.503 36 A N 0.107 122.955 122.820 0.046 0.000 2.593 36 A HA 0.509 4.829 4.320 -0.000 0.000 0.290 36 A C -2.384 175.226 177.584 0.045 0.000 1.126 36 A CA -1.172 50.874 52.037 0.016 0.000 0.695 36 A CB 0.614 19.596 19.000 -0.031 0.000 1.290 36 A HN -0.181 nan 8.150 nan 0.000 0.414 37 P HA -0.057 nan 4.420 nan 0.000 0.216 37 P C 0.445 177.767 177.300 0.037 0.000 1.153 37 P CA 1.596 64.715 63.100 0.031 0.000 0.858 37 P CB 0.075 31.787 31.700 0.021 0.000 0.789 38 T N -0.278 114.296 114.554 0.033 0.000 2.749 38 T HA 0.273 4.622 4.350 -0.000 0.000 0.287 38 T C -0.635 174.116 174.700 0.086 0.000 0.970 38 T CA -0.275 61.847 62.100 0.037 0.000 0.980 38 T CB 0.251 69.119 68.868 -0.000 0.000 0.924 38 T HN 0.125 nan 8.240 nan 0.000 0.456 39 H N 3.211 122.266 119.070 -0.024 0.000 3.177 39 H HA 0.584 5.139 4.556 -0.001 0.000 0.314 39 H C -1.242 174.040 175.328 -0.077 0.000 1.059 39 H CA -0.647 55.387 56.048 -0.023 0.000 1.515 39 H CB 0.623 30.392 29.762 0.011 0.000 1.672 39 H HN 0.543 nan 8.280 nan 0.000 0.514 40 I N 6.005 126.633 120.570 0.097 0.000 2.569 40 I HA 0.383 4.553 4.170 -0.000 0.000 0.296 40 I C -1.370 174.601 176.117 -0.244 0.000 1.028 40 I CA -0.952 60.270 61.300 -0.129 0.000 1.082 40 I CB 1.507 39.428 38.000 -0.133 0.000 1.264 40 I HN 0.513 nan 8.210 nan 0.000 0.429 41 L N 7.500 128.372 121.223 -0.586 0.000 2.309 41 L HA 0.523 4.863 4.340 -0.000 0.000 0.282 41 L C -1.008 175.457 176.870 -0.674 0.000 1.036 41 L CA -0.754 53.640 54.840 -0.743 0.000 0.806 41 L CB 1.732 43.095 42.059 -1.161 0.000 1.220 41 L HN 0.487 nan 8.230 nan 0.000 0.429 42 I N 4.454 124.776 120.570 -0.412 0.000 2.418 42 I HA 0.476 4.646 4.170 -0.000 0.000 0.287 42 I C -0.258 175.759 176.117 -0.165 0.000 1.008 42 I CA -0.229 60.920 61.300 -0.252 0.000 1.104 42 I CB 1.730 39.628 38.000 -0.170 0.000 1.264 42 I HN 0.441 nan 8.210 nan 0.000 0.438 43 I N 4.472 124.986 120.570 -0.093 0.000 2.828 43 I HA 0.775 4.945 4.170 -0.000 0.000 0.302 43 I C -2.823 173.359 176.117 0.108 0.000 1.101 43 I CA -2.428 58.884 61.300 0.020 0.000 1.031 43 I CB 2.824 40.793 38.000 -0.051 0.000 1.231 43 I HN 0.209 nan 8.210 nan 0.000 0.427 44 P HA 0.192 nan 4.420 nan 0.000 0.275 44 P C -0.581 176.864 177.300 0.241 0.000 1.228 44 P CA -0.129 63.071 63.100 0.167 0.000 0.786 44 P CB 0.748 32.502 31.700 0.091 0.000 0.927 45 N N 0.727 119.518 118.700 0.151 0.000 2.396 45 N HA -0.038 4.702 4.740 -0.000 0.000 0.180 45 N C 0.701 176.302 175.510 0.153 0.000 1.028 45 N CA 0.641 53.776 53.050 0.141 0.000 0.893 45 N CB -0.533 38.008 38.487 0.089 0.000 0.967 45 N HN 0.414 nan 8.380 nan 0.000 0.440 46 I N 1.128 121.761 120.570 0.106 0.000 2.440 46 I HA 0.148 4.318 4.170 -0.000 0.000 0.294 46 I C -0.412 175.656 176.117 -0.081 0.000 0.995 46 I CA -1.275 60.047 61.300 0.037 0.000 1.306 46 I CB 0.736 38.738 38.000 0.003 0.000 1.407 46 I HN -0.134 nan 8.210 nan 0.000 0.501 47 L N 9.004 130.159 121.223 -0.114 0.000 2.565 47 L HA 0.329 4.669 4.340 -0.000 0.000 0.275 47 L C -0.811 175.865 176.870 -0.322 0.000 1.137 47 L CA 0.893 55.535 54.840 -0.330 0.000 0.915 47 L CB -0.745 41.255 42.059 -0.098 0.000 1.232 47 L HN 0.414 nan 8.230 nan 0.000 0.473 48 I N 8.194 128.484 120.570 -0.467 0.000 2.411 48 I HA 0.304 4.473 4.170 -0.000 0.000 0.284 48 I C -1.629 174.367 176.117 -0.201 0.000 1.012 48 I CA -1.564 59.567 61.300 -0.282 0.000 1.119 48 I CB 1.682 39.490 38.000 -0.320 0.000 1.261 48 I HN 0.450 nan 8.210 nan 0.000 0.448 49 P HA -0.046 nan 4.420 nan 0.000 0.216 49 P C 0.496 177.830 177.300 0.056 0.000 1.153 49 P CA 1.119 64.232 63.100 0.023 0.000 0.844 49 P CB 0.330 32.081 31.700 0.086 0.000 0.787 50 T N -2.525 112.055 114.554 0.043 0.000 2.864 50 T HA 0.249 4.599 4.350 -0.000 0.000 0.299 50 T C 0.591 175.304 174.700 0.023 0.000 1.166 50 T CA -0.636 61.490 62.100 0.042 0.000 1.007 50 T CB 1.492 70.427 68.868 0.111 0.000 1.219 50 T HN -0.316 nan 8.240 nan 0.000 0.506 51 V N 2.979 122.907 119.914 0.023 0.000 2.720 51 V HA -0.065 4.055 4.120 -0.000 0.000 0.256 51 V C 1.825 177.943 176.094 0.040 0.000 1.082 51 V CA 2.006 64.323 62.300 0.029 0.000 1.101 51 V CB -0.659 31.182 31.823 0.031 0.000 0.693 51 V HN 0.778 nan 8.190 nan 0.000 0.479 52 N N 0.937 119.663 118.700 0.043 0.000 2.364 52 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 52 N C 1.204 176.744 175.510 0.050 0.000 1.022 52 N CA 1.659 54.735 53.050 0.044 0.000 0.883 52 N CB -0.316 38.198 38.487 0.044 0.000 0.965 52 N HN 0.631 nan 8.380 nan 0.000 0.438 53 D N 0.039 120.471 120.400 0.053 0.000 2.339 53 D HA 0.020 4.660 4.640 -0.000 0.000 0.217 53 D C 0.541 176.912 176.300 0.118 0.000 1.050 53 D CA -0.037 54.002 54.000 0.065 0.000 0.856 53 D CB 0.629 41.454 40.800 0.041 0.000 0.922 53 D HN -0.036 nan 8.370 nan 0.000 0.518 54 V N 1.165 121.153 119.914 0.124 0.000 2.924 54 V HA 0.246 4.366 4.120 -0.000 0.000 0.305 54 V C 0.305 176.529 176.094 0.215 0.000 1.073 54 V CA 0.154 62.610 62.300 0.260 0.000 1.098 54 V CB 1.403 33.322 31.823 0.160 0.000 1.000 54 V HN 0.281 nan 8.190 nan 0.000 0.484 55 S N 4.101 119.922 115.700 0.201 0.000 2.720 55 S HA 0.723 5.193 4.470 -0.000 0.000 0.287 55 S C 0.862 175.409 174.600 -0.089 0.000 1.168 55 S CA -0.135 58.049 58.200 -0.027 0.000 0.832 55 S CB 1.295 64.430 63.200 -0.109 0.000 1.166 55 S HN 1.465 nan 8.310 nan 0.000 0.493 56 A N 0.529 123.300 122.820 -0.082 0.000 1.978 56 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 56 A C 1.902 179.431 177.584 -0.092 0.000 1.170 56 A CA 2.272 54.273 52.037 -0.059 0.000 0.636 56 A CB -1.376 17.599 19.000 -0.042 0.000 0.810 56 A HN 0.899 nan 8.150 nan 0.000 0.448 57 E N -0.238 119.844 120.200 -0.196 0.000 2.209 57 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 57 E C 1.494 178.018 176.600 -0.127 0.000 0.993 57 E CA 1.210 57.492 56.400 -0.196 0.000 0.819 57 E CB -0.305 29.239 29.700 -0.261 0.000 0.745 57 E HN 0.748 nan 8.360 nan 0.000 0.477 58 H N -0.362 118.716 119.070 0.014 0.000 2.556 58 H HA 0.091 4.646 4.556 -0.000 0.000 0.268 58 H C 1.382 176.721 175.328 0.018 0.000 0.996 58 H CA 0.669 56.727 56.048 0.017 0.000 1.157 58 H CB 0.144 29.915 29.762 0.015 0.000 1.355 58 H HN 0.377 nan 8.280 nan 0.000 0.597 59 E N 0.880 121.138 120.200 0.097 0.000 2.110 59 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 59 E C 2.155 178.790 176.600 0.059 0.000 0.988 59 E CA 0.815 57.256 56.400 0.068 0.000 0.804 59 E CB 0.119 29.841 29.700 0.037 0.000 0.745 59 E HN 0.508 nan 8.360 nan 0.000 0.458 60 Q N 0.623 120.457 119.800 0.057 0.000 2.050 60 Q HA -0.179 4.160 4.340 -0.000 0.000 0.202 60 Q C 2.117 178.149 176.000 0.054 0.000 0.980 60 Q CA 1.580 57.412 55.803 0.048 0.000 0.840 60 Q CB -0.142 28.623 28.738 0.044 0.000 0.898 60 Q HN 0.229 nan 8.270 nan 0.000 0.424 61 A N 0.794 123.657 122.820 0.072 0.000 1.933 61 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 61 A C 2.075 179.690 177.584 0.052 0.000 1.175 61 A CA 1.195 53.272 52.037 0.067 0.000 0.628 61 A CB -0.660 18.387 19.000 0.079 0.000 0.814 61 A HN 0.464 nan 8.150 nan 0.000 0.444 62 L N -0.773 120.486 121.223 0.060 0.000 2.017 62 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 62 L C 2.878 179.766 176.870 0.030 0.000 1.073 62 L CA 1.195 56.062 54.840 0.046 0.000 0.745 62 L CB -0.943 41.151 42.059 0.059 0.000 0.894 62 L HN 0.483 nan 8.230 nan 0.000 0.432 63 G N -0.135 108.683 108.800 0.031 0.000 2.440 63 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 63 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 63 G C 1.683 176.586 174.900 0.004 0.000 1.154 63 G CA 0.857 45.968 45.100 0.018 0.000 0.767 63 G HN 0.195 nan 8.290 nan 0.000 0.552 64 R N 0.256 120.761 120.500 0.008 0.000 2.127 64 R HA 0.055 4.395 4.340 -0.000 0.000 0.238 64 R C 2.533 178.804 176.300 -0.048 0.000 1.134 64 R CA 1.507 57.601 56.100 -0.010 0.000 0.975 64 R CB -0.546 29.767 30.300 0.021 0.000 0.865 64 R HN 0.432 nan 8.270 nan 0.000 0.447 65 M N -0.682 118.901 119.600 -0.028 0.000 2.149 65 M HA -0.139 4.340 4.480 -0.000 0.000 0.261 65 M C 1.978 178.238 176.300 -0.067 0.000 1.064 65 M CA 1.679 56.950 55.300 -0.049 0.000 1.102 65 M CB -0.220 32.369 32.600 -0.018 0.000 1.369 65 M HN 0.146 nan 8.290 nan 0.000 0.408 66 I N -1.272 119.275 120.570 -0.037 0.000 2.333 66 I HA -0.192 3.978 4.170 -0.000 0.000 0.246 66 I C 2.419 178.510 176.117 -0.044 0.000 1.106 66 I CA 1.061 62.347 61.300 -0.023 0.000 1.411 66 I CB -0.471 37.532 38.000 0.005 0.000 1.082 66 I HN 0.229 nan 8.210 nan 0.000 0.420 67 T N 0.552 115.073 114.554 -0.055 0.000 2.821 67 T HA -0.096 4.253 4.350 -0.000 0.000 0.267 67 T C 1.973 176.586 174.700 -0.145 0.000 1.046 67 T CA 1.066 63.126 62.100 -0.068 0.000 1.139 67 T CB -0.012 68.829 68.868 -0.044 0.000 0.871 67 T HN 0.054 nan 8.240 nan 0.000 0.454 68 V N 1.594 121.371 119.914 -0.228 0.000 2.307 68 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 68 V C 2.868 178.774 176.094 -0.313 0.000 1.045 68 V CA 1.711 63.761 62.300 -0.418 0.000 1.024 68 V CB -1.202 30.250 31.823 -0.618 0.000 0.651 68 V HN 0.515 nan 8.190 nan 0.000 0.449 69 A N 0.144 122.833 122.820 -0.217 0.000 1.917 69 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 69 A C 2.427 179.871 177.584 -0.235 0.000 1.182 69 A CA 2.438 54.355 52.037 -0.199 0.000 0.633 69 A CB -0.848 18.081 19.000 -0.119 0.000 0.819 69 A HN 0.603 nan 8.150 nan 0.000 0.448 70 A N -0.274 122.457 122.820 -0.148 0.000 1.877 70 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 70 A C 2.112 179.613 177.584 -0.139 0.000 1.186 70 A CA 2.213 54.185 52.037 -0.107 0.000 0.620 70 A CB -0.485 18.511 19.000 -0.008 0.000 0.822 70 A HN 0.585 nan 8.150 nan 0.000 0.443 71 K N -0.213 120.104 120.400 -0.139 0.000 2.032 71 K HA -0.097 4.222 4.320 -0.000 0.000 0.209 71 K C 1.758 178.285 176.600 -0.122 0.000 1.048 71 K CA 1.835 58.054 56.287 -0.113 0.000 0.927 71 K CB -0.369 32.052 32.500 -0.132 0.000 0.712 71 K HN 0.487 nan 8.250 nan 0.000 0.441 72 I N 0.774 121.241 120.570 -0.172 0.000 2.252 72 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 72 I C 2.449 178.450 176.117 -0.192 0.000 1.102 72 I CA 1.043 62.250 61.300 -0.154 0.000 1.385 72 I CB -0.421 37.480 38.000 -0.165 0.000 1.064 72 I HN 0.303 nan 8.210 nan 0.000 0.414 73 A N 0.623 123.251 122.820 -0.319 0.000 1.892 73 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 73 A C 2.264 179.727 177.584 -0.201 0.000 1.188 73 A CA 2.362 54.146 52.037 -0.421 0.000 0.631 73 A CB -0.742 17.677 19.000 -0.969 0.000 0.822 73 A HN 0.521 nan 8.150 nan 0.000 0.447 74 E N 0.121 120.241 120.200 -0.132 0.000 2.051 74 E HA -0.275 4.075 4.350 -0.000 0.000 0.192 74 E C 2.248 178.823 176.600 -0.042 0.000 0.991 74 E CA 1.635 58.003 56.400 -0.053 0.000 0.799 74 E CB -0.278 29.404 29.700 -0.030 0.000 0.748 74 E HN 0.856 nan 8.360 nan 0.000 0.449 75 Q N -0.399 119.373 119.800 -0.047 0.000 2.369 75 Q HA -0.084 4.255 4.340 -0.000 0.000 0.206 75 Q C 1.329 177.311 176.000 -0.030 0.000 0.963 75 Q CA 0.795 56.582 55.803 -0.027 0.000 0.894 75 Q CB 0.092 28.822 28.738 -0.014 0.000 0.965 75 Q HN 0.250 nan 8.270 nan 0.000 0.475 76 E N 0.736 120.906 120.200 -0.050 0.000 2.502 76 E HA 0.019 4.369 4.350 -0.000 0.000 0.194 76 E C 0.845 177.430 176.600 -0.026 0.000 1.062 76 E CA 0.693 57.068 56.400 -0.042 0.000 0.867 76 E CB 0.373 30.035 29.700 -0.063 0.000 0.888 76 E HN 0.653 nan 8.360 nan 0.000 0.510 77 G N 2.082 110.870 108.800 -0.021 0.000 2.153 77 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.252 77 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.252 77 G C 0.744 175.650 174.900 0.010 0.000 0.994 77 G CA 0.560 45.658 45.100 -0.003 0.000 0.698 77 G HN 0.471 nan 8.290 nan 0.000 0.521 78 I N -1.037 119.535 120.570 0.005 0.000 4.070 78 I HA 0.463 4.633 4.170 -0.000 0.000 0.328 78 I C 2.294 178.491 176.117 0.133 0.000 1.298 78 I CA 1.204 62.531 61.300 0.046 0.000 1.173 78 I CB -0.157 37.844 38.000 0.003 0.000 1.051 78 I HN 0.214 nan 8.210 nan 0.000 0.409 79 A N 1.269 124.147 122.820 0.096 0.000 1.873 79 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 79 A C 2.240 179.932 177.584 0.180 0.000 1.193 79 A CA 2.287 54.447 52.037 0.204 0.000 0.629 79 A CB -0.744 18.320 19.000 0.107 0.000 0.826 79 A HN 0.631 nan 8.150 nan 0.000 0.447 80 E N -0.680 119.576 120.200 0.094 0.000 2.031 80 E HA -0.222 4.127 4.350 -0.000 0.000 0.193 80 E C 1.411 178.038 176.600 0.046 0.000 0.994 80 E CA 1.373 57.808 56.400 0.058 0.000 0.800 80 E CB -0.105 29.616 29.700 0.036 0.000 0.752 80 E HN 0.527 nan 8.360 nan 0.000 0.447 81 D N -0.571 119.862 120.400 0.054 0.000 2.149 81 D HA 0.068 4.708 4.640 -0.000 0.000 0.201 81 D C 0.877 177.194 176.300 0.028 0.000 0.972 81 D CA 1.358 55.378 54.000 0.034 0.000 0.835 81 D CB 0.332 41.154 40.800 0.037 0.000 0.966 81 D HN 0.362 nan 8.370 nan 0.000 0.476 82 G N -0.789 108.058 108.800 0.079 0.000 2.408 82 G HA2 0.212 4.171 3.960 -0.000 0.000 0.682 82 G HA3 0.212 4.171 3.960 -0.000 0.000 0.682 82 G C -1.439 173.546 174.900 0.142 0.000 1.303 82 G CA -0.464 44.647 45.100 0.019 0.000 0.966 82 G HN 0.219 nan 8.290 nan 0.000 0.560 83 Y N -2.876 117.411 120.300 -0.022 0.000 2.779 83 Y HA 0.882 5.431 4.550 -0.001 0.000 0.340 83 Y C -0.635 175.246 175.900 -0.032 0.000 1.252 83 Y CA -1.223 56.860 58.100 -0.029 0.000 1.072 83 Y CB 0.977 39.420 38.460 -0.028 0.000 1.343 83 Y HN 0.862 nan 8.280 nan 0.000 0.450 84 R N 1.201 121.797 120.500 0.160 0.000 2.686 84 R HA 0.814 5.154 4.340 -0.000 0.000 0.286 84 R C -2.058 174.326 176.300 0.141 0.000 0.969 84 R CA -0.832 55.308 56.100 0.067 0.000 0.898 84 R CB 1.703 32.002 30.300 -0.002 0.000 1.183 84 R HN 0.838 nan 8.270 nan 0.000 0.456 85 L N 5.309 126.593 121.223 0.102 0.000 2.346 85 L HA 0.615 4.955 4.340 -0.000 0.000 0.276 85 L C -0.665 176.239 176.870 0.056 0.000 1.006 85 L CA -0.789 54.111 54.840 0.100 0.000 0.817 85 L CB 1.936 44.060 42.059 0.109 0.000 1.272 85 L HN 0.529 nan 8.230 nan 0.000 0.421 86 I N 3.130 123.744 120.570 0.073 0.000 2.656 86 I HA 0.466 4.635 4.170 -0.000 0.000 0.292 86 I C -0.830 175.359 176.117 0.120 0.000 1.144 86 I CA -0.433 60.893 61.300 0.043 0.000 1.038 86 I CB 2.483 40.451 38.000 -0.054 0.000 1.244 86 I HN 0.527 nan 8.210 nan 0.000 0.420 87 M N 5.288 124.936 119.600 0.080 0.000 2.259 87 M HA 0.460 4.940 4.480 -0.000 0.000 0.304 87 M C -1.158 175.174 176.300 0.054 0.000 1.019 87 M CA -0.665 54.701 55.300 0.110 0.000 0.922 87 M CB 2.040 34.687 32.600 0.078 0.000 1.600 87 M HN 0.428 nan 8.290 nan 0.000 0.433 88 N N 1.749 120.482 118.700 0.056 0.000 2.405 88 N HA 0.562 5.302 4.740 -0.000 0.000 0.299 88 N C -1.137 174.368 175.510 -0.008 0.000 1.075 88 N CA -0.350 52.706 53.050 0.009 0.000 0.884 88 N CB 2.133 40.611 38.487 -0.015 0.000 1.194 88 N HN 0.514 nan 8.380 nan 0.000 0.491 89 T N 1.894 116.448 114.554 0.000 0.000 2.937 89 T HA 0.360 4.710 4.350 -0.000 0.000 0.297 89 T C -0.195 174.530 174.700 0.041 0.000 0.991 89 T CA -0.498 61.601 62.100 -0.002 0.000 0.990 89 T CB 0.903 69.784 68.868 0.021 0.000 0.991 89 T HN 0.537 nan 8.240 nan 0.000 0.440 90 N N 1.718 120.460 118.700 0.071 0.000 6.260 90 N HA -0.205 4.535 4.740 -0.000 0.000 0.382 90 N C 1.436 177.040 175.510 0.157 0.000 0.928 90 N CA 1.059 54.221 53.050 0.186 0.000 1.195 90 N CB -0.193 38.371 38.487 0.127 0.000 0.819 90 N HN 0.814 nan 8.380 nan 0.000 0.400 91 R N -0.066 120.518 120.500 0.140 0.000 2.081 91 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 91 R C 1.290 177.731 176.300 0.234 0.000 1.131 91 R CA 1.830 58.025 56.100 0.159 0.000 0.960 91 R CB -0.584 29.791 30.300 0.126 0.000 0.856 91 R HN 0.570 nan 8.270 nan 0.000 0.436 92 H N 0.417 119.510 119.070 0.039 0.000 2.457 92 H HA 0.076 4.635 4.556 0.004 0.000 0.294 92 H C 2.155 177.490 175.328 0.013 0.000 1.064 92 H CA 1.214 57.276 56.048 0.022 0.000 1.330 92 H CB -0.400 29.373 29.762 0.020 0.000 1.395 92 H HN 0.526 nan 8.280 nan 0.000 0.541 93 G N -1.077 107.805 108.800 0.137 0.000 2.551 93 G HA2 0.143 4.102 3.960 -0.000 0.000 0.216 93 G HA3 0.143 4.102 3.960 -0.000 0.000 0.216 93 G C 1.199 176.118 174.900 0.031 0.000 1.137 93 G CA 0.545 45.681 45.100 0.060 0.000 0.798 93 G HN 0.656 nan 8.290 nan 0.000 0.536 94 G N -0.641 108.193 108.800 0.056 0.000 2.137 94 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.237 94 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.237 94 G C 0.169 175.087 174.900 0.030 0.000 1.002 94 G CA 0.353 45.480 45.100 0.044 0.000 0.702 94 G HN 0.752 nan 8.290 nan 0.000 0.515 95 Q N -0.072 119.730 119.800 0.004 0.000 2.255 95 Q HA 0.323 4.663 4.340 -0.000 0.000 0.280 95 Q C 1.197 177.151 176.000 -0.078 0.000 1.068 95 Q CA 0.603 56.331 55.803 -0.125 0.000 0.911 95 Q CB 0.288 28.814 28.738 -0.353 0.000 1.157 95 Q HN 0.661 nan 8.270 nan 0.000 0.380 96 E N 2.230 122.397 120.200 -0.055 0.000 2.244 96 E HA 0.080 4.430 4.350 -0.000 0.000 0.196 96 E C -0.452 176.165 176.600 0.029 0.000 0.939 96 E CA 0.175 56.606 56.400 0.052 0.000 0.884 96 E CB 0.932 30.666 29.700 0.056 0.000 0.850 96 E HN 0.358 nan 8.360 nan 0.000 0.481 97 V N 1.677 121.502 119.914 -0.148 0.000 2.417 97 V HA 0.145 4.264 4.120 -0.000 0.000 0.291 97 V C -0.938 174.979 176.094 -0.294 0.000 1.024 97 V CA -0.557 61.602 62.300 -0.235 0.000 0.861 97 V CB 0.833 32.282 31.823 -0.624 0.000 0.985 97 V HN 0.174 nan 8.190 nan 0.000 0.436 98 Y N 4.161 124.395 120.300 -0.110 0.000 2.930 98 Y HA 0.358 4.908 4.550 -0.002 0.000 0.386 98 Y C 0.489 176.402 175.900 0.021 0.000 1.185 98 Y CA -0.032 58.050 58.100 -0.030 0.000 1.922 98 Y CB -0.430 38.014 38.460 -0.026 0.000 2.006 98 Y HN 0.721 nan 8.280 nan 0.000 0.431 99 H N -0.552 118.475 119.070 -0.071 0.000 3.017 99 H HA 0.393 4.949 4.556 -0.001 0.000 0.340 99 H C -0.646 174.740 175.328 0.097 0.000 1.014 99 H CA -0.865 55.211 56.048 0.046 0.000 1.341 99 H CB 0.932 30.770 29.762 0.126 0.000 1.739 99 H HN 0.210 nan 8.280 nan 0.000 0.506 100 I N 3.785 124.519 120.570 0.273 0.000 2.815 100 I HA 0.182 4.351 4.170 -0.000 0.000 0.291 100 I C 0.009 176.294 176.117 0.280 0.000 1.209 100 I CA 0.843 62.257 61.300 0.190 0.000 1.431 100 I CB 0.470 38.511 38.000 0.069 0.000 1.351 100 I HN 0.726 nan 8.210 nan 0.000 0.585 101 A N 8.006 130.923 122.820 0.162 0.000 2.488 101 A HA 0.550 4.870 4.320 -0.000 0.000 0.295 101 A C -0.774 176.821 177.584 0.018 0.000 1.045 101 A CA -0.639 51.435 52.037 0.061 0.000 0.703 101 A CB 1.472 20.511 19.000 0.065 0.000 1.271 101 A HN 0.723 nan 8.150 nan 0.000 0.400 102 M N 3.882 123.456 119.600 -0.044 0.000 2.113 102 M HA 0.374 4.853 4.480 -0.000 0.000 0.352 102 M C -0.879 175.372 176.300 -0.081 0.000 1.170 102 M CA -0.219 55.083 55.300 0.002 0.000 1.053 102 M CB 0.472 33.069 32.600 -0.005 0.000 1.601 102 M HN 0.781 nan 8.290 nan 0.000 0.459 103 H N 5.267 124.335 119.070 -0.003 0.000 2.562 103 H HA 0.273 4.830 4.556 0.002 0.000 0.314 103 H C -1.047 174.272 175.328 -0.014 0.000 1.079 103 H CA -0.609 55.453 56.048 0.023 0.000 1.349 103 H CB 1.341 31.130 29.762 0.044 0.000 1.432 103 H HN 0.544 nan 8.280 nan 0.000 0.479 104 L N 5.519 126.783 121.223 0.068 0.000 2.265 104 L HA 0.331 4.671 4.340 -0.000 0.000 0.289 104 L C -1.344 175.531 176.870 0.009 0.000 1.033 104 L CA -0.276 54.573 54.840 0.015 0.000 0.814 104 L CB 0.373 42.381 42.059 -0.084 0.000 1.203 104 L HN 0.436 nan 8.230 nan 0.000 0.423 105 L N 5.706 126.931 121.223 0.004 0.000 2.365 105 L HA 1.007 5.347 4.340 -0.000 0.000 0.273 105 L C 0.353 177.244 176.870 0.035 0.000 1.000 105 L CA -0.146 54.666 54.840 -0.046 0.000 0.819 105 L CB 1.882 43.860 42.059 -0.135 0.000 1.284 105 L HN 0.806 nan 8.230 nan 0.000 0.418 106 G N -0.047 108.767 108.800 0.024 0.000 2.427 106 G HA2 0.491 4.451 3.960 -0.000 0.000 0.306 106 G HA3 0.491 4.451 3.960 -0.000 0.000 0.306 106 G C 0.030 174.950 174.900 0.033 0.000 1.280 106 G CA 0.256 45.390 45.100 0.057 0.000 0.837 106 G HN 0.902 nan 8.290 nan 0.000 0.482 107 G N -1.223 107.600 108.800 0.039 0.000 2.184 107 G HA2 0.217 4.176 3.960 -0.000 0.000 0.206 107 G HA3 0.217 4.176 3.960 -0.000 0.000 0.206 107 G C 0.213 175.125 174.900 0.021 0.000 0.995 107 G CA 1.076 46.192 45.100 0.026 0.000 0.651 107 G HN 1.836 nan 8.290 nan 0.000 0.511 108 R N -1.250 119.262 120.500 0.020 0.000 2.709 108 R HA 0.599 4.938 4.340 -0.000 0.000 0.270 108 R C -3.367 172.938 176.300 0.008 0.000 1.038 108 R CA -1.596 54.511 56.100 0.012 0.000 0.872 108 R CB -0.016 30.288 30.300 0.007 0.000 1.259 108 R HN 0.015 nan 8.270 nan 0.000 0.473 109 P HA 0.052 nan 4.420 nan 0.000 0.262 109 P C -0.247 177.048 177.300 -0.008 0.000 1.182 109 P CA -0.059 63.039 63.100 -0.003 0.000 0.761 109 P CB 0.524 32.222 31.700 -0.003 0.000 0.795 110 L N 1.519 122.733 121.223 -0.014 0.000 2.467 110 L HA 0.248 4.588 4.340 -0.000 0.000 0.213 110 L C 1.592 178.444 176.870 -0.029 0.000 1.053 110 L CA 0.388 55.214 54.840 -0.023 0.000 0.847 110 L CB -0.661 41.382 42.059 -0.027 0.000 1.075 110 L HN 0.456 nan 8.230 nan 0.000 0.479 111 G N 0.773 109.557 108.800 -0.026 0.000 2.651 111 G HA2 0.355 4.315 3.960 -0.000 0.000 0.260 111 G HA3 0.355 4.315 3.960 -0.000 0.000 0.260 111 G C -2.218 172.668 174.900 -0.024 0.000 1.216 111 G CA -0.528 44.556 45.100 -0.028 0.000 0.913 111 G HN -0.045 nan 8.290 nan 0.000 0.535 112 P HA 0.142 nan 4.420 nan 0.000 0.276 112 P C 1.093 178.346 177.300 -0.078 0.000 1.244 112 P CA -0.454 62.627 63.100 -0.031 0.000 0.801 112 P CB 1.100 32.778 31.700 -0.036 0.000 1.006 113 M N 0.095 119.660 119.600 -0.059 0.000 2.106 113 M HA -0.141 4.339 4.480 -0.000 0.000 0.259 113 M C 0.615 176.843 176.300 -0.119 0.000 1.068 113 M CA 2.037 57.294 55.300 -0.071 0.000 1.100 113 M CB -0.583 31.995 32.600 -0.036 0.000 1.351 113 M HN 0.339 nan 8.290 nan 0.000 0.404 114 L N -3.440 117.658 121.223 -0.209 0.000 2.422 114 L HA 0.772 5.112 4.340 -0.000 0.000 0.264 114 L C -0.368 176.212 176.870 -0.483 0.000 0.984 114 L CA -1.233 53.446 54.840 -0.269 0.000 0.819 114 L CB 1.010 42.958 42.059 -0.185 0.000 1.330 114 L HN -0.103 nan 8.230 nan 0.000 0.410 115 A N 1.419 124.055 122.820 -0.305 0.000 2.548 115 A HA 0.334 4.654 4.320 -0.000 0.000 0.247 115 A C -0.038 177.360 177.584 -0.311 0.000 1.067 115 A CA 0.285 52.164 52.037 -0.264 0.000 0.757 115 A CB -0.648 18.276 19.000 -0.127 0.000 0.996 115 A HN 0.747 nan 8.150 nan 0.000 0.504 116 H N 0.000 119.058 119.070 -0.020 0.000 2.539 116 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 116 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 116 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 116 H HN 0.000 nan 8.280 nan 0.000 0.496