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 2c45_1_G DATA FIRST_RESID 1 DATA SEQUENCE MLRTMLKSKI HRATVTCADL HYVGSVTIDA DLMDAADLLE GEQVTIVDID DATA SEQUENCE NGARLVTYAI TGERGSGVIG INGAAAHLVH PGDLVILIAY ATMDDARART DATA SEQUENCE YQPRIVFVDA YNKP 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 L N 2.210 123.437 121.223 0.006 0.000 2.276 2 L HA 0.598 4.938 4.340 -0.000 0.000 0.286 2 L C -0.521 176.359 176.870 0.017 0.000 1.024 2 L CA -0.571 54.275 54.840 0.010 0.000 0.826 2 L CB 1.393 43.456 42.059 0.007 0.000 1.211 2 L HN 0.631 nan 8.230 nan 0.000 0.422 3 R N 1.129 121.644 120.500 0.026 0.000 2.598 3 R HA 0.437 4.777 4.340 -0.000 0.000 0.279 3 R C -0.054 176.279 176.300 0.055 0.000 0.984 3 R CA -0.648 55.474 56.100 0.037 0.000 0.999 3 R CB 2.103 32.428 30.300 0.043 0.000 1.114 3 R HN 0.426 nan 8.270 nan 0.000 0.493 4 T N 2.235 116.827 114.554 0.063 0.000 2.799 4 T HA 0.574 4.923 4.350 -0.000 0.000 0.286 4 T C -0.188 174.616 174.700 0.173 0.000 0.973 4 T CA -0.406 61.754 62.100 0.100 0.000 1.035 4 T CB 0.478 69.376 68.868 0.050 0.000 0.932 4 T HN 0.420 nan 8.240 nan 0.000 0.469 5 M N 3.812 123.546 119.600 0.224 0.000 2.575 5 M HA 0.383 4.863 4.480 -0.000 0.000 0.284 5 M C -1.124 175.258 176.300 0.136 0.000 1.253 5 M CA -1.226 54.206 55.300 0.219 0.000 0.861 5 M CB 2.156 34.852 32.600 0.160 0.000 1.733 5 M HN 0.514 nan 8.290 nan 0.000 0.462 6 L N 3.455 124.654 121.223 -0.039 0.000 2.698 6 L HA 0.045 4.385 4.340 -0.000 0.000 0.272 6 L C 1.056 177.809 176.870 -0.194 0.000 1.154 6 L CA 1.112 55.776 54.840 -0.294 0.000 0.964 6 L CB -0.094 41.783 42.059 -0.304 0.000 1.272 6 L HN 0.770 nan 8.230 nan 0.000 0.483 7 K N 2.517 122.827 120.400 -0.150 0.000 2.202 7 K HA 0.131 4.451 4.320 -0.000 0.000 0.201 7 K C -0.005 176.493 176.600 -0.170 0.000 1.051 7 K CA 0.837 57.074 56.287 -0.085 0.000 0.977 7 K CB 0.367 32.922 32.500 0.090 0.000 0.792 7 K HN 0.781 nan 8.250 nan 0.000 0.469 8 S N -0.284 115.317 115.700 -0.165 0.000 2.565 8 S HA 0.465 4.934 4.470 -0.000 0.000 0.269 8 S C -1.476 173.035 174.600 -0.149 0.000 1.153 8 S CA -1.009 57.103 58.200 -0.146 0.000 0.835 8 S CB 2.197 65.348 63.200 -0.082 0.000 1.122 8 S HN 0.209 nan 8.310 nan 0.000 0.462 9 K N 1.367 121.694 120.400 -0.121 0.000 2.582 9 K HA 0.357 4.677 4.320 -0.000 0.000 0.259 9 K C -2.026 174.552 176.600 -0.036 0.000 0.973 9 K CA -0.591 55.648 56.287 -0.080 0.000 0.880 9 K CB 1.070 33.514 32.500 -0.093 0.000 1.310 9 K HN 0.797 nan 8.250 nan 0.000 0.443 10 I N 4.658 125.229 120.570 0.002 0.000 2.281 10 I HA 0.106 4.276 4.170 -0.000 0.000 0.293 10 I C -0.152 176.026 176.117 0.101 0.000 1.085 10 I CA -0.760 60.557 61.300 0.030 0.000 1.257 10 I CB 0.238 38.246 38.000 0.014 0.000 1.430 10 I HN 0.555 nan 8.210 nan 0.000 0.489 11 H N 7.638 126.729 119.070 0.036 0.000 2.800 11 H HA 0.252 4.808 4.556 -0.000 0.000 0.291 11 H C 0.212 175.590 175.328 0.083 0.000 1.076 11 H CA -0.079 56.021 56.048 0.086 0.000 1.452 11 H CB 0.263 30.144 29.762 0.198 0.000 1.461 11 H HN 0.434 nan 8.280 nan 0.000 0.488 12 R N 1.812 122.123 120.500 -0.315 0.000 3.532 12 R HA -0.151 4.189 4.340 -0.000 0.000 0.284 12 R C -0.382 175.852 176.300 -0.110 0.000 1.140 12 R CA 0.620 56.545 56.100 -0.291 0.000 0.768 12 R CB -2.213 27.804 30.300 -0.472 0.000 1.252 12 R HN 0.612 nan 8.270 nan 0.000 0.454 13 A N 0.685 123.476 122.820 -0.048 0.000 2.386 13 A HA 0.472 4.792 4.320 -0.000 0.000 0.248 13 A C 0.604 178.182 177.584 -0.009 0.000 1.082 13 A CA 0.250 52.280 52.037 -0.012 0.000 0.789 13 A CB 0.547 19.550 19.000 0.004 0.000 1.025 13 A HN 0.193 nan 8.150 nan 0.000 0.490 14 T N 1.514 116.074 114.554 0.010 0.000 2.795 14 T HA 0.385 4.735 4.350 -0.000 0.000 0.282 14 T C -0.021 174.693 174.700 0.023 0.000 0.980 14 T CA -0.375 61.736 62.100 0.018 0.000 1.012 14 T CB 1.094 69.983 68.868 0.036 0.000 0.936 14 T HN 0.416 nan 8.240 nan 0.000 0.457 15 V N 5.260 125.186 119.914 0.020 0.000 2.416 15 V HA -0.017 4.103 4.120 -0.000 0.000 0.267 15 V C 1.725 177.834 176.094 0.026 0.000 1.007 15 V CA 0.515 62.828 62.300 0.021 0.000 1.102 15 V CB -0.590 31.248 31.823 0.024 0.000 1.035 15 V HN 1.045 nan 8.190 nan 0.000 0.473 16 T N 4.052 118.619 114.554 0.022 0.000 2.569 16 T HA -0.145 4.205 4.350 -0.000 0.000 0.263 16 T C 0.885 175.596 174.700 0.018 0.000 1.074 16 T CA 1.930 64.040 62.100 0.018 0.000 1.176 16 T CB -0.011 68.864 68.868 0.012 0.000 0.863 16 T HN 0.927 nan 8.240 nan 0.000 0.410 17 C N -0.251 119.060 119.300 0.019 0.000 3.017 17 C HA 0.963 5.423 4.460 -0.000 0.000 0.380 17 C C -1.119 173.890 174.990 0.033 0.000 1.583 17 C CA -0.705 58.326 59.018 0.023 0.000 1.616 17 C CB 1.057 28.808 27.740 0.018 0.000 2.145 17 C HN 0.739 nan 8.230 nan 0.000 0.466 18 A N 1.139 123.983 122.820 0.040 0.000 2.547 18 A HA 0.622 4.942 4.320 -0.000 0.000 0.300 18 A C -1.874 175.746 177.584 0.061 0.000 1.061 18 A CA 0.173 52.243 52.037 0.055 0.000 0.808 18 A CB 0.981 20.027 19.000 0.077 0.000 1.304 18 A HN 1.161 nan 8.150 nan 0.000 0.393 19 D N 2.363 122.808 120.400 0.075 0.000 2.602 19 D HA 0.422 5.062 4.640 -0.000 0.000 0.245 19 D C 0.598 176.976 176.300 0.131 0.000 1.325 19 D CA -0.566 53.491 54.000 0.096 0.000 0.952 19 D CB 1.358 42.217 40.800 0.098 0.000 1.317 19 D HN 0.259 nan 8.370 nan 0.000 0.577 20 L N 3.530 124.842 121.223 0.149 0.000 2.012 20 L HA 0.034 4.374 4.340 -0.000 0.000 0.210 20 L C 0.313 177.326 176.870 0.237 0.000 1.073 20 L CA 1.994 56.956 54.840 0.202 0.000 0.748 20 L CB -0.990 41.199 42.059 0.216 0.000 0.891 20 L HN 0.572 nan 8.230 nan 0.000 0.431 21 H N -2.335 116.796 119.070 0.102 0.000 2.505 21 H HA 0.350 4.906 4.556 -0.000 0.000 0.355 21 H C -1.034 174.417 175.328 0.204 0.000 1.179 21 H CA -0.224 55.899 56.048 0.125 0.000 1.343 21 H CB 0.189 30.018 29.762 0.112 0.000 1.501 21 H HN 0.105 nan 8.280 nan 0.000 0.569 22 Y N -0.364 119.974 120.300 0.063 0.000 2.557 22 Y HA -0.234 4.315 4.550 -0.000 0.000 0.028 22 Y C -1.213 174.710 175.900 0.039 0.000 1.751 22 Y CA 0.073 58.203 58.100 0.051 0.000 1.382 22 Y CB -0.749 37.755 38.460 0.072 0.000 2.030 22 Y HN 0.402 nan 8.280 nan 0.000 0.262 23 V N 4.534 124.298 119.914 -0.250 0.000 2.732 23 V HA 0.839 4.959 4.120 -0.000 0.000 0.310 23 V C 0.751 176.847 176.094 0.003 0.000 1.053 23 V CA 0.254 62.511 62.300 -0.072 0.000 0.957 23 V CB 1.811 33.604 31.823 -0.050 0.000 1.018 23 V HN 1.257 nan 8.190 nan 0.000 0.452 24 G N 1.219 110.042 108.800 0.038 0.000 5.310 24 G HA2 0.364 4.323 3.960 -0.000 0.000 0.203 24 G HA3 0.364 4.323 3.960 -0.000 0.000 0.203 24 G C 0.370 175.109 174.900 -0.269 0.000 0.800 24 G CA 1.000 46.116 45.100 0.026 0.000 0.754 24 G HN 1.271 nan 8.290 nan 0.000 0.308 25 S N -1.149 114.315 115.700 -0.393 0.000 4.155 25 S HA -0.360 4.110 4.470 -0.000 0.000 0.538 25 S C 0.467 174.899 174.600 -0.279 0.000 1.768 25 S CA 1.447 59.346 58.200 -0.500 0.000 4.139 25 S CB -1.339 61.165 63.200 -1.160 0.000 0.908 25 S HN 1.325 nan 8.310 nan 0.000 0.461 26 V N 2.996 122.733 119.914 -0.295 0.000 2.409 26 V HA 0.671 4.791 4.120 -0.000 0.000 0.291 26 V C 0.369 176.398 176.094 -0.108 0.000 1.020 26 V CA -0.089 62.124 62.300 -0.144 0.000 0.848 26 V CB 1.178 32.937 31.823 -0.107 0.000 0.990 26 V HN 1.129 nan 8.190 nan 0.000 0.430 27 T N 3.624 118.147 114.554 -0.052 0.000 2.753 27 T HA 0.767 5.117 4.350 -0.000 0.000 0.297 27 T C -0.470 174.226 174.700 -0.007 0.000 0.981 27 T CA -0.353 61.737 62.100 -0.018 0.000 0.956 27 T CB 0.500 69.373 68.868 0.007 0.000 0.936 27 T HN 0.366 nan 8.240 nan 0.000 0.463 28 I N 2.344 122.913 120.570 -0.002 0.000 2.525 28 I HA 0.310 4.480 4.170 -0.000 0.000 0.301 28 I C 0.568 176.691 176.117 0.010 0.000 0.992 28 I CA -1.174 60.128 61.300 0.003 0.000 1.162 28 I CB 1.354 39.356 38.000 0.002 0.000 1.332 28 I HN 0.625 nan 8.210 nan 0.000 0.458 29 D N 3.844 124.250 120.400 0.011 0.000 2.520 29 D HA -0.018 4.622 4.640 -0.000 0.000 0.243 29 D C 1.049 177.356 176.300 0.012 0.000 1.160 29 D CA 0.389 54.396 54.000 0.013 0.000 0.877 29 D CB 1.391 42.200 40.800 0.015 0.000 1.150 29 D HN 0.713 nan 8.370 nan 0.000 0.494 30 A N 5.357 128.185 122.820 0.013 0.000 1.881 30 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 30 A C 1.796 179.386 177.584 0.011 0.000 1.215 30 A CA 2.057 54.102 52.037 0.013 0.000 0.648 30 A CB -0.424 18.584 19.000 0.014 0.000 0.832 30 A HN 0.770 nan 8.150 nan 0.000 0.455 31 D N -0.238 120.168 120.400 0.010 0.000 2.172 31 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 31 D C 1.939 178.241 176.300 0.004 0.000 0.999 31 D CA 1.529 55.534 54.000 0.008 0.000 0.856 31 D CB -0.319 40.487 40.800 0.011 0.000 0.934 31 D HN 0.525 nan 8.370 nan 0.000 0.453 32 L N 0.083 121.310 121.223 0.006 0.000 2.093 32 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 32 L C 2.684 179.553 176.870 -0.003 0.000 1.085 32 L CA 0.636 55.477 54.840 0.001 0.000 0.755 32 L CB -0.276 41.786 42.059 0.006 0.000 0.904 32 L HN 0.013 nan 8.230 nan 0.000 0.435 33 M N -0.625 118.977 119.600 0.003 0.000 2.229 33 M HA -0.175 4.305 4.480 -0.000 0.000 0.264 33 M C 1.604 177.906 176.300 0.003 0.000 1.063 33 M CA 1.420 56.723 55.300 0.005 0.000 1.114 33 M CB -0.365 32.243 32.600 0.013 0.000 1.387 33 M HN 0.252 nan 8.290 nan 0.000 0.420 34 D N 0.506 120.907 120.400 0.002 0.000 2.137 34 D HA -0.013 4.627 4.640 -0.000 0.000 0.202 34 D C 2.032 178.327 176.300 -0.009 0.000 0.970 34 D CA 1.335 55.335 54.000 0.000 0.000 0.837 34 D CB -0.196 40.606 40.800 0.003 0.000 0.981 34 D HN 0.276 nan 8.370 nan 0.000 0.475 35 A N 1.508 124.319 122.820 -0.015 0.000 1.865 35 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 35 A C 2.180 179.737 177.584 -0.046 0.000 1.191 35 A CA 2.198 54.217 52.037 -0.030 0.000 0.623 35 A CB -0.614 18.367 19.000 -0.031 0.000 0.826 35 A HN 0.244 nan 8.150 nan 0.000 0.444 36 A N -1.042 121.753 122.820 -0.041 0.000 2.278 36 A HA 0.352 4.672 4.320 -0.000 0.000 0.212 36 A C 0.536 178.099 177.584 -0.034 0.000 1.213 36 A CA 0.848 52.853 52.037 -0.052 0.000 0.840 36 A CB -0.686 18.287 19.000 -0.045 0.000 0.866 36 A HN 0.750 nan 8.150 nan 0.000 0.489 37 D N -0.916 119.473 120.400 -0.018 0.000 3.400 37 D HA -0.148 4.492 4.640 -0.000 0.000 0.226 37 D C -0.711 175.594 176.300 0.008 0.000 1.152 37 D CA 0.857 54.857 54.000 -0.000 0.000 1.008 37 D CB -1.354 39.450 40.800 0.007 0.000 0.866 37 D HN 0.388 nan 8.370 nan 0.000 0.402 38 L N 2.518 123.749 121.223 0.012 0.000 2.422 38 L HA 0.580 4.920 4.340 -0.000 0.000 0.264 38 L C -0.094 176.793 176.870 0.028 0.000 0.984 38 L CA -1.143 53.710 54.840 0.022 0.000 0.819 38 L CB 1.740 43.809 42.059 0.018 0.000 1.330 38 L HN 0.168 nan 8.230 nan 0.000 0.410 39 L N 1.388 122.633 121.223 0.038 0.000 2.325 39 L HA 0.420 4.760 4.340 -0.000 0.000 0.278 39 L C 0.245 177.147 176.870 0.053 0.000 1.023 39 L CA -0.636 54.228 54.840 0.039 0.000 0.811 39 L CB 1.757 43.838 42.059 0.037 0.000 1.249 39 L HN 0.616 nan 8.230 nan 0.000 0.431 40 E N 2.449 122.680 120.200 0.053 0.000 2.606 40 E HA 0.231 4.581 4.350 -0.000 0.000 0.248 40 E C 0.246 176.898 176.600 0.087 0.000 1.005 40 E CA 0.622 57.066 56.400 0.074 0.000 0.946 40 E CB 0.164 29.902 29.700 0.064 0.000 0.928 40 E HN 0.796 nan 8.360 nan 0.000 0.494 41 G N 4.109 112.992 108.800 0.138 0.000 2.830 41 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.298 41 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.298 41 G C -0.625 174.339 174.900 0.108 0.000 1.031 41 G CA 0.031 45.214 45.100 0.137 0.000 1.179 41 G HN 0.590 nan 8.290 nan 0.000 0.527 42 E N 0.905 121.192 120.200 0.145 0.000 2.597 42 E HA 0.208 4.558 4.350 -0.000 0.000 0.310 42 E C -0.024 176.650 176.600 0.124 0.000 0.970 42 E CA -0.654 55.809 56.400 0.106 0.000 0.819 42 E CB 1.003 30.751 29.700 0.079 0.000 1.267 42 E HN 0.558 nan 8.360 nan 0.000 0.411 43 Q N 2.337 122.204 119.800 0.112 0.000 2.262 43 Q HA 0.140 4.480 4.340 -0.000 0.000 0.298 43 Q C -0.987 175.076 176.000 0.105 0.000 1.083 43 Q CA 0.429 56.299 55.803 0.111 0.000 0.962 43 Q CB 0.623 29.416 28.738 0.092 0.000 1.104 43 Q HN 0.246 nan 8.270 nan 0.000 0.376 44 V N 3.490 123.456 119.914 0.088 0.000 2.735 44 V HA 0.394 4.514 4.120 -0.000 0.000 0.310 44 V C -0.180 175.958 176.094 0.073 0.000 1.061 44 V CA -0.811 61.533 62.300 0.074 0.000 0.913 44 V CB 2.436 34.280 31.823 0.035 0.000 1.005 44 V HN 0.755 nan 8.190 nan 0.000 0.428 45 T N 5.075 119.688 114.554 0.098 0.000 2.867 45 T HA 0.718 5.068 4.350 -0.000 0.000 0.282 45 T C -0.454 174.281 174.700 0.060 0.000 1.000 45 T CA -0.173 61.984 62.100 0.095 0.000 1.042 45 T CB 0.996 69.969 68.868 0.175 0.000 0.973 45 T HN 0.394 nan 8.240 nan 0.000 0.465 46 I N 2.760 123.353 120.570 0.038 0.000 2.545 46 I HA 0.575 4.744 4.170 -0.000 0.000 0.292 46 I C -0.672 175.459 176.117 0.023 0.000 1.040 46 I CA -1.279 60.033 61.300 0.021 0.000 1.068 46 I CB 2.148 40.146 38.000 -0.003 0.000 1.251 46 I HN 0.357 nan 8.210 nan 0.000 0.424 47 V N 1.121 121.050 119.914 0.024 0.000 2.482 47 V HA 0.475 4.595 4.120 -0.000 0.000 0.295 47 V C -0.855 175.247 176.094 0.013 0.000 1.026 47 V CA -0.575 61.739 62.300 0.024 0.000 0.856 47 V CB 1.769 33.617 31.823 0.042 0.000 1.001 47 V HN 0.707 nan 8.190 nan 0.000 0.424 48 D N 4.000 124.402 120.400 0.003 0.000 2.365 48 D HA 0.325 4.965 4.640 -0.000 0.000 0.237 48 D C 0.937 177.241 176.300 0.008 0.000 1.190 48 D CA -0.239 53.759 54.000 -0.002 0.000 0.867 48 D CB 1.548 42.337 40.800 -0.018 0.000 1.050 48 D HN 0.522 nan 8.370 nan 0.000 0.491 49 I N 3.381 123.955 120.570 0.007 0.000 2.335 49 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 49 I C 1.609 177.734 176.117 0.013 0.000 1.129 49 I CA 1.223 62.528 61.300 0.009 0.000 1.402 49 I CB -0.209 37.790 38.000 -0.001 0.000 1.069 49 I HN 0.374 nan 8.210 nan 0.000 0.424 50 D N 0.102 120.512 120.400 0.015 0.000 2.183 50 D HA -0.109 4.531 4.640 -0.000 0.000 0.203 50 D C 1.067 177.385 176.300 0.030 0.000 0.969 50 D CA 1.139 55.153 54.000 0.024 0.000 0.842 50 D CB -0.214 40.606 40.800 0.033 0.000 0.957 50 D HN 0.554 nan 8.370 nan 0.000 0.484 51 N N -1.749 116.969 118.700 0.029 0.000 2.387 51 N HA 0.166 4.906 4.740 -0.000 0.000 0.259 51 N C 0.889 176.412 175.510 0.022 0.000 1.369 51 N CA -0.005 53.065 53.050 0.033 0.000 0.867 51 N CB 0.395 38.914 38.487 0.053 0.000 1.341 51 N HN -0.007 nan 8.380 nan 0.000 0.495 52 G N -0.467 108.343 108.800 0.018 0.000 2.309 52 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.286 52 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.286 52 G C 0.545 175.452 174.900 0.011 0.000 1.002 52 G CA 0.502 45.611 45.100 0.016 0.000 0.786 52 G HN 0.929 nan 8.290 nan 0.000 0.511 53 A N -0.653 122.168 122.820 0.002 0.000 2.386 53 A HA 0.773 5.093 4.320 -0.000 0.000 0.246 53 A C 0.819 178.401 177.584 -0.002 0.000 1.089 53 A CA 0.246 52.279 52.037 -0.007 0.000 0.790 53 A CB 0.443 19.424 19.000 -0.031 0.000 1.042 53 A HN 0.649 nan 8.150 nan 0.000 0.497 54 R N 0.118 120.616 120.500 -0.003 0.000 2.512 54 R HA 0.527 4.867 4.340 -0.000 0.000 0.291 54 R C -1.659 174.641 176.300 -0.001 0.000 1.097 54 R CA -0.291 55.811 56.100 0.005 0.000 0.940 54 R CB 1.405 31.712 30.300 0.011 0.000 1.198 54 R HN 0.659 nan 8.270 nan 0.000 0.429 55 L N 1.681 122.905 121.223 0.001 0.000 2.309 55 L HA 0.784 5.124 4.340 -0.000 0.000 0.261 55 L C -0.695 176.181 176.870 0.010 0.000 1.021 55 L CA -1.427 53.411 54.840 -0.003 0.000 0.823 55 L CB 2.474 44.523 42.059 -0.015 0.000 1.366 55 L HN 0.190 nan 8.230 nan 0.000 0.423 56 V N 0.063 119.983 119.914 0.011 0.000 2.482 56 V HA 0.714 4.833 4.120 -0.000 0.000 0.295 56 V C -0.310 175.804 176.094 0.034 0.000 1.026 56 V CA -0.236 62.079 62.300 0.026 0.000 0.856 56 V CB 1.712 33.547 31.823 0.020 0.000 1.001 56 V HN 0.920 nan 8.190 nan 0.000 0.424 57 T N 3.294 117.872 114.554 0.040 0.000 2.711 57 T HA 0.630 4.980 4.350 -0.000 0.000 0.302 57 T C -1.434 173.324 174.700 0.097 0.000 1.373 57 T CA -0.431 61.705 62.100 0.060 0.000 1.000 57 T CB 1.512 70.346 68.868 -0.057 0.000 1.483 57 T HN 0.656 nan 8.240 nan 0.000 0.499 58 Y N 0.687 120.992 120.300 0.010 0.000 2.326 58 Y HA 0.849 5.399 4.550 -0.000 0.000 0.324 58 Y C -0.045 175.865 175.900 0.016 0.000 1.291 58 Y CA -1.235 56.873 58.100 0.013 0.000 1.348 58 Y CB 0.238 38.702 38.460 0.007 0.000 1.294 58 Y HN 0.752 nan 8.280 nan 0.000 0.525 59 A N 2.522 125.389 122.820 0.079 0.000 2.324 59 A HA 0.749 5.069 4.320 -0.000 0.000 0.330 59 A C -0.958 176.655 177.584 0.050 0.000 1.165 59 A CA -0.928 51.100 52.037 -0.015 0.000 0.813 59 A CB 0.417 19.429 19.000 0.019 0.000 1.197 59 A HN 0.771 nan 8.150 nan 0.000 0.484 60 I N 1.621 122.189 120.570 -0.005 0.000 2.406 60 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 60 I C -0.078 176.061 176.117 0.036 0.000 0.999 60 I CA -0.461 60.870 61.300 0.050 0.000 1.124 60 I CB 2.209 40.237 38.000 0.047 0.000 1.289 60 I HN 0.611 nan 8.210 nan 0.000 0.441 61 T N 5.153 119.736 114.554 0.048 0.000 2.784 61 T HA 0.229 4.579 4.350 -0.000 0.000 0.291 61 T C 0.539 175.258 174.700 0.032 0.000 0.942 61 T CA -0.258 61.863 62.100 0.036 0.000 1.161 61 T CB 0.591 69.480 68.868 0.037 0.000 0.885 61 T HN 0.808 nan 8.240 nan 0.000 0.534 62 G N 2.051 110.865 108.800 0.023 0.000 2.552 62 G HA2 0.487 4.446 3.960 -0.000 0.000 0.318 62 G HA3 0.487 4.446 3.960 -0.000 0.000 0.318 62 G C -0.455 174.455 174.900 0.017 0.000 1.240 62 G CA -0.746 44.366 45.100 0.020 0.000 1.002 62 G HN 0.712 nan 8.290 nan 0.000 0.493 63 E N -0.576 119.632 120.200 0.013 0.000 2.404 63 E HA 0.143 4.493 4.350 -0.000 0.000 0.261 63 E C 0.317 176.923 176.600 0.010 0.000 1.074 63 E CA -0.133 56.274 56.400 0.010 0.000 0.917 63 E CB 0.568 30.272 29.700 0.006 0.000 0.965 63 E HN 0.265 nan 8.360 nan 0.000 0.433 64 R N 1.022 121.527 120.500 0.009 0.000 2.539 64 R HA 0.185 4.525 4.340 -0.000 0.000 0.275 64 R C 1.030 177.336 176.300 0.009 0.000 1.077 64 R CA 0.696 56.802 56.100 0.010 0.000 1.097 64 R CB 0.632 30.938 30.300 0.010 0.000 1.018 64 R HN 0.903 nan 8.270 nan 0.000 0.483 65 G N 0.718 109.526 108.800 0.012 0.000 2.322 65 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.264 65 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.264 65 G C 1.010 175.916 174.900 0.009 0.000 0.992 65 G CA 1.105 46.214 45.100 0.014 0.000 0.624 65 G HN 0.700 nan 8.290 nan 0.000 0.543 66 S N 0.428 116.130 115.700 0.004 0.000 2.500 66 S HA 0.297 4.767 4.470 -0.000 0.000 0.239 66 S C 2.315 176.916 174.600 0.001 0.000 0.989 66 S CA 1.279 59.477 58.200 -0.004 0.000 0.951 66 S CB -0.548 62.650 63.200 -0.003 0.000 0.759 66 S HN 2.380 nan 8.310 nan 0.000 0.523 67 G N 0.830 109.639 108.800 0.014 0.000 2.321 67 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.287 67 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.287 67 G C 0.068 174.979 174.900 0.019 0.000 1.018 67 G CA 0.300 45.415 45.100 0.026 0.000 0.855 67 G HN 0.656 nan 8.290 nan 0.000 0.507 68 V N 0.179 120.101 119.914 0.012 0.000 2.740 68 V HA 0.464 4.584 4.120 -0.000 0.000 0.303 68 V C 1.019 177.120 176.094 0.011 0.000 1.054 68 V CA 0.593 62.898 62.300 0.009 0.000 1.106 68 V CB 1.375 33.203 31.823 0.008 0.000 0.957 68 V HN 0.356 nan 8.190 nan 0.000 0.486 69 I N 4.146 124.722 120.570 0.010 0.000 2.743 69 I HA 0.337 4.507 4.170 -0.000 0.000 0.268 69 I C 0.360 176.479 176.117 0.004 0.000 1.441 69 I CA -0.062 61.242 61.300 0.006 0.000 0.912 69 I CB 1.149 39.155 38.000 0.009 0.000 1.410 69 I HN 0.729 nan 8.210 nan 0.000 0.540 70 G N 4.281 113.082 108.800 0.001 0.000 2.417 70 G HA2 0.828 4.788 3.960 -0.000 0.000 0.334 70 G HA3 0.828 4.788 3.960 -0.000 0.000 0.334 70 G C -0.771 174.123 174.900 -0.010 0.000 1.150 70 G CA -0.496 44.606 45.100 0.004 0.000 0.923 70 G HN 0.320 nan 8.290 nan 0.000 0.485 71 I N 1.318 121.888 120.570 -0.001 0.000 2.390 71 I HA 0.196 4.366 4.170 -0.000 0.000 0.283 71 I C -0.897 175.227 176.117 0.012 0.000 1.016 71 I CA -0.753 60.540 61.300 -0.013 0.000 1.151 71 I CB 1.511 39.504 38.000 -0.013 0.000 1.293 71 I HN 0.255 nan 8.210 nan 0.000 0.458 72 N N 5.257 123.956 118.700 -0.002 0.000 2.422 72 N HA 0.604 5.344 4.740 -0.000 0.000 0.266 72 N C 0.130 175.659 175.510 0.031 0.000 1.007 72 N CA -0.198 52.874 53.050 0.037 0.000 0.941 72 N CB 1.658 40.177 38.487 0.054 0.000 1.115 72 N HN 0.829 nan 8.380 nan 0.000 0.492 73 G N 1.319 110.161 108.800 0.069 0.000 3.188 73 G HA2 0.211 4.171 3.960 -0.000 0.000 0.683 73 G HA3 0.211 4.171 3.960 -0.000 0.000 0.683 73 G C 0.856 175.789 174.900 0.055 0.000 1.164 73 G CA 0.025 45.162 45.100 0.062 0.000 1.059 73 G HN 1.390 nan 8.290 nan 0.000 0.570 74 A N 1.248 124.125 122.820 0.095 0.000 1.344 74 A HA 0.015 4.335 4.320 -0.000 0.000 0.222 74 A C 2.783 180.399 177.584 0.052 0.000 0.364 74 A CA 3.321 55.363 52.037 0.008 0.000 1.096 74 A CB -1.753 17.216 19.000 -0.052 0.000 1.468 74 A HN 2.885 nan 8.150 nan 0.000 0.722 75 A N -0.333 122.505 122.820 0.031 0.000 2.216 75 A HA 0.412 4.732 4.320 -0.000 0.000 0.214 75 A C 2.318 179.932 177.584 0.049 0.000 1.160 75 A CA 1.711 53.755 52.037 0.013 0.000 0.725 75 A CB -1.038 17.949 19.000 -0.023 0.000 0.784 75 A HN 2.229 nan 8.150 nan 0.000 0.472 76 A N -0.625 122.281 122.820 0.143 0.000 2.070 76 A HA -0.027 4.293 4.320 -0.000 0.000 0.220 76 A C 1.268 178.951 177.584 0.164 0.000 1.159 76 A CA 0.659 52.784 52.037 0.146 0.000 0.656 76 A CB -0.550 18.553 19.000 0.171 0.000 0.800 76 A HN 0.749 nan 8.150 nan 0.000 0.453 77 H N -2.494 116.592 119.070 0.025 0.000 2.417 77 H HA 0.440 4.996 4.556 -0.000 0.000 0.325 77 H C 1.141 176.387 175.328 -0.137 0.000 1.549 77 H CA -0.508 55.580 56.048 0.066 0.000 1.476 77 H CB 0.411 30.210 29.762 0.061 0.000 1.732 77 H HN 0.101 nan 8.280 nan 0.000 0.695 78 L N -1.648 119.584 121.223 0.015 0.000 3.415 78 L HA -0.340 3.999 4.340 -0.000 0.000 0.185 78 L C 0.109 176.751 176.870 -0.381 0.000 4.448 78 L CA 1.590 56.359 54.840 -0.119 0.000 0.483 78 L CB -1.478 40.551 42.059 -0.051 0.000 3.552 78 L HN 0.276 nan 8.230 nan 0.000 0.712 79 V N 0.089 119.746 119.914 -0.429 0.000 2.483 79 V HA 0.591 4.711 4.120 -0.000 0.000 0.295 79 V C -0.126 175.633 176.094 -0.559 0.000 1.035 79 V CA -0.667 61.392 62.300 -0.403 0.000 0.896 79 V CB 1.526 33.253 31.823 -0.159 0.000 0.986 79 V HN 0.219 nan 8.190 nan 0.000 0.447 80 H N 2.669 121.749 119.070 0.018 0.000 2.908 80 H HA 0.522 5.078 4.556 -0.000 0.000 0.350 80 H C -2.730 172.602 175.328 0.008 0.000 1.217 80 H CA -2.301 53.753 56.048 0.010 0.000 1.168 80 H CB 1.993 31.758 29.762 0.005 0.000 1.891 80 H HN 0.326 nan 8.280 nan 0.000 0.566 81 P HA 0.084 nan 4.420 nan 0.000 0.269 81 P C 0.829 178.171 177.300 0.070 0.000 1.215 81 P CA 1.304 64.452 63.100 0.079 0.000 0.780 81 P CB 0.379 32.114 31.700 0.057 0.000 0.898 82 G N 0.660 109.489 108.800 0.048 0.000 2.184 82 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.264 82 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.264 82 G C -0.313 174.611 174.900 0.039 0.000 0.975 82 G CA -0.046 45.078 45.100 0.040 0.000 0.642 82 G HN 0.520 nan 8.290 nan 0.000 0.536 83 D N 0.137 120.564 120.400 0.044 0.000 2.256 83 D HA 0.557 5.197 4.640 -0.000 0.000 0.250 83 D C 0.726 177.034 176.300 0.013 0.000 1.093 83 D CA -0.245 53.775 54.000 0.034 0.000 0.882 83 D CB 1.102 41.924 40.800 0.037 0.000 1.185 83 D HN 0.227 nan 8.370 nan 0.000 0.437 84 L N 2.531 123.755 121.223 0.002 0.000 2.261 84 L HA 0.387 4.727 4.340 -0.000 0.000 0.289 84 L C 0.074 176.934 176.870 -0.017 0.000 1.059 84 L CA -0.715 54.115 54.840 -0.017 0.000 0.816 84 L CB 0.390 42.429 42.059 -0.032 0.000 1.191 84 L HN 0.203 nan 8.230 nan 0.000 0.431 85 V N 1.494 121.397 119.914 -0.018 0.000 3.166 85 V HA 0.660 4.780 4.120 -0.000 0.000 0.317 85 V C -0.326 175.764 176.094 -0.006 0.000 1.136 85 V CA -0.894 61.401 62.300 -0.009 0.000 1.035 85 V CB 2.492 34.311 31.823 -0.007 0.000 1.110 85 V HN 0.504 nan 8.190 nan 0.000 0.450 86 I N 1.358 121.938 120.570 0.016 0.000 2.498 86 I HA 0.496 4.666 4.170 -0.000 0.000 0.290 86 I C -0.928 175.210 176.117 0.036 0.000 1.032 86 I CA -0.538 60.786 61.300 0.041 0.000 1.073 86 I CB 2.026 40.075 38.000 0.080 0.000 1.251 86 I HN 0.452 nan 8.210 nan 0.000 0.426 87 L N 6.739 127.981 121.223 0.031 0.000 2.295 87 L HA 0.648 4.988 4.340 -0.000 0.000 0.285 87 L C -0.602 176.273 176.870 0.009 0.000 1.035 87 L CA -0.536 54.316 54.840 0.020 0.000 0.806 87 L CB 1.434 43.499 42.059 0.009 0.000 1.214 87 L HN 0.428 nan 8.230 nan 0.000 0.426 88 I N 2.240 122.819 120.570 0.015 0.000 2.619 88 I HA 0.670 4.840 4.170 -0.000 0.000 0.292 88 I C -0.504 175.610 176.117 -0.005 0.000 1.100 88 I CA -0.650 60.625 61.300 -0.042 0.000 1.043 88 I CB 2.304 40.278 38.000 -0.043 0.000 1.239 88 I HN 0.651 nan 8.210 nan 0.000 0.420 89 A N 5.209 127.975 122.820 -0.091 0.000 2.375 89 A HA 0.740 5.060 4.320 -0.000 0.000 0.291 89 A C -1.276 176.276 177.584 -0.053 0.000 1.160 89 A CA -0.367 51.678 52.037 0.015 0.000 0.747 89 A CB 0.537 19.547 19.000 0.017 0.000 1.170 89 A HN 0.583 nan 8.150 nan 0.000 0.458 90 Y N 1.309 121.626 120.300 0.028 0.000 2.677 90 Y HA 0.714 5.264 4.550 -0.000 0.000 0.428 90 Y C 1.023 176.955 175.900 0.052 0.000 1.390 90 Y CA -0.090 58.032 58.100 0.036 0.000 1.815 90 Y CB 0.616 39.094 38.460 0.030 0.000 1.738 90 Y HN 1.173 nan 8.280 nan 0.000 0.662 91 A N -0.225 122.748 122.820 0.255 0.000 2.319 91 A HA 0.383 4.703 4.320 -0.000 0.000 0.298 91 A C -0.560 177.102 177.584 0.130 0.000 1.003 91 A CA -0.474 51.657 52.037 0.158 0.000 0.901 91 A CB -0.739 18.348 19.000 0.145 0.000 1.042 91 A HN 0.773 nan 8.150 nan 0.000 0.352 92 T N 1.023 115.628 114.554 0.086 0.000 2.901 92 T HA 0.692 5.041 4.350 -0.000 0.000 0.301 92 T C 0.274 174.998 174.700 0.040 0.000 1.012 92 T CA 0.081 62.217 62.100 0.059 0.000 1.135 92 T CB 0.051 68.940 68.868 0.035 0.000 0.936 92 T HN 0.756 nan 8.240 nan 0.000 0.539 93 M N 1.701 121.320 119.600 0.031 0.000 2.618 93 M HA 0.376 4.856 4.480 -0.000 0.000 0.281 93 M C -0.886 175.413 176.300 -0.002 0.000 1.267 93 M CA -1.067 54.234 55.300 0.001 0.000 0.845 93 M CB 2.108 34.699 32.600 -0.015 0.000 1.732 93 M HN 0.640 nan 8.290 nan 0.000 0.461 94 D N 0.784 121.172 120.400 -0.019 0.000 2.414 94 D HA 0.002 4.642 4.640 -0.000 0.000 0.242 94 D C 0.594 176.889 176.300 -0.008 0.000 1.129 94 D CA 0.578 54.569 54.000 -0.014 0.000 0.885 94 D CB 0.888 41.675 40.800 -0.023 0.000 1.198 94 D HN 0.672 nan 8.370 nan 0.000 0.437 95 D N 2.452 122.852 120.400 0.001 0.000 2.322 95 D HA -0.223 4.417 4.640 -0.000 0.000 0.210 95 D C 1.520 177.823 176.300 0.005 0.000 0.983 95 D CA 1.656 55.660 54.000 0.008 0.000 0.902 95 D CB 0.106 40.910 40.800 0.008 0.000 0.905 95 D HN 0.423 nan 8.370 nan 0.000 0.483 96 A N 0.428 123.244 122.820 -0.006 0.000 1.832 96 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 96 A C 2.172 179.746 177.584 -0.016 0.000 1.204 96 A CA 1.126 53.157 52.037 -0.010 0.000 0.606 96 A CB -0.323 18.666 19.000 -0.017 0.000 0.849 96 A HN 0.125 nan 8.150 nan 0.000 0.445 97 R N 0.424 120.899 120.500 -0.043 0.000 2.117 97 R HA -0.141 4.199 4.340 -0.000 0.000 0.243 97 R C 2.272 178.553 176.300 -0.031 0.000 1.143 97 R CA 1.499 57.546 56.100 -0.088 0.000 0.968 97 R CB -1.662 28.542 30.300 -0.160 0.000 0.863 97 R HN 0.503 nan 8.270 nan 0.000 0.444 98 A N 2.433 125.257 122.820 0.007 0.000 1.884 98 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 98 A C 2.371 180.003 177.584 0.081 0.000 1.197 98 A CA 2.013 54.087 52.037 0.062 0.000 0.637 98 A CB -0.504 18.524 19.000 0.046 0.000 0.827 98 A HN 0.338 nan 8.150 nan 0.000 0.450 99 R N -0.322 120.209 120.500 0.051 0.000 2.088 99 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 99 R C 0.734 177.074 176.300 0.067 0.000 1.136 99 R CA 1.570 57.699 56.100 0.049 0.000 0.926 99 R CB -1.332 28.986 30.300 0.030 0.000 0.837 99 R HN 0.644 nan 8.270 nan 0.000 0.429 100 T N -1.562 113.032 114.554 0.067 0.000 2.762 100 T HA 0.445 4.795 4.350 -0.000 0.000 0.303 100 T C -0.666 174.136 174.700 0.170 0.000 0.977 100 T CA -0.589 61.562 62.100 0.085 0.000 0.961 100 T CB 0.429 69.327 68.868 0.050 0.000 0.944 100 T HN 0.350 nan 8.240 nan 0.000 0.481 101 Y N 1.604 121.899 120.300 -0.007 0.000 2.376 101 Y HA 0.238 4.788 4.550 -0.000 0.000 0.321 101 Y C -1.284 174.605 175.900 -0.018 0.000 1.189 101 Y CA -1.078 57.015 58.100 -0.011 0.000 1.069 101 Y CB 1.582 40.036 38.460 -0.010 0.000 1.292 101 Y HN 0.565 nan 8.280 nan 0.000 0.430 102 Q N 7.562 127.350 119.800 -0.020 0.000 2.390 102 Q HA 0.310 4.650 4.340 -0.000 0.000 0.249 102 Q C -2.535 173.152 176.000 -0.523 0.000 0.996 102 Q CA -1.983 53.691 55.803 -0.215 0.000 0.899 102 Q CB 1.368 30.066 28.738 -0.066 0.000 1.216 102 Q HN 0.350 nan 8.270 nan 0.000 0.465 103 P HA 0.041 nan 4.420 nan 0.000 0.271 103 P C -0.604 176.503 177.300 -0.320 0.000 1.226 103 P CA -0.211 62.574 63.100 -0.524 0.000 0.765 103 P CB 0.557 32.028 31.700 -0.382 0.000 0.835 104 R N 4.006 124.348 120.500 -0.264 0.000 2.488 104 R HA 0.154 4.493 4.340 -0.000 0.000 0.306 104 R C 0.055 176.234 176.300 -0.202 0.000 1.271 104 R CA 0.181 56.169 56.100 -0.187 0.000 1.022 104 R CB -0.666 29.562 30.300 -0.119 0.000 1.054 104 R HN 0.545 nan 8.270 nan 0.000 0.500 105 I N 2.864 123.281 120.570 -0.256 0.000 2.331 105 I HA 0.167 4.337 4.170 -0.000 0.000 0.292 105 I C 0.125 175.977 176.117 -0.442 0.000 0.998 105 I CA -0.749 60.363 61.300 -0.313 0.000 1.267 105 I CB 1.862 39.655 38.000 -0.346 0.000 1.386 105 I HN 0.034 nan 8.210 nan 0.000 0.476 106 V N 7.495 127.216 119.914 -0.323 0.000 2.304 106 V HA 0.338 4.458 4.120 -0.000 0.000 0.278 106 V C -0.013 175.998 176.094 -0.139 0.000 1.018 106 V CA -0.529 61.603 62.300 -0.280 0.000 0.814 106 V CB 0.512 32.265 31.823 -0.117 0.000 1.021 106 V HN 0.425 nan 8.190 nan 0.000 0.440 107 F N 3.445 123.425 119.950 0.050 0.000 2.444 107 F HA 0.547 5.074 4.527 -0.000 0.000 0.331 107 F C 0.505 176.331 175.800 0.043 0.000 1.167 107 F CA -0.265 57.788 58.000 0.089 0.000 1.262 107 F CB 1.096 40.139 39.000 0.073 0.000 1.196 107 F HN 0.285 nan 8.300 nan 0.000 0.583 108 V N 0.653 120.697 119.914 0.218 0.000 3.160 108 V HA 0.247 4.367 4.120 -0.000 0.000 0.310 108 V C -1.024 175.104 176.094 0.057 0.000 1.181 108 V CA -0.726 61.636 62.300 0.103 0.000 1.047 108 V CB 2.235 34.096 31.823 0.063 0.000 1.068 108 V HN 0.787 nan 8.190 nan 0.000 0.441 109 D N 1.670 122.091 120.400 0.035 0.000 2.329 109 D HA 0.359 4.999 4.640 -0.000 0.000 0.246 109 D C 0.852 177.131 176.300 -0.035 0.000 1.111 109 D CA 0.350 54.342 54.000 -0.014 0.000 0.941 109 D CB 2.261 43.061 40.800 0.001 0.000 1.169 109 D HN 0.715 nan 8.370 nan 0.000 0.441 110 A N 2.813 125.546 122.820 -0.145 0.000 2.225 110 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 110 A C 1.108 178.733 177.584 0.068 0.000 1.164 110 A CA 0.984 52.945 52.037 -0.128 0.000 0.710 110 A CB -0.522 18.314 19.000 -0.274 0.000 0.780 110 A HN 0.686 nan 8.150 nan 0.000 0.473 111 Y N -1.084 119.218 120.300 0.003 0.000 2.557 111 Y HA 0.131 4.681 4.550 -0.000 0.000 0.247 111 Y C -0.093 175.809 175.900 0.005 0.000 1.164 111 Y CA -0.766 57.336 58.100 0.003 0.000 1.218 111 Y CB 0.515 38.977 38.460 0.004 0.000 1.210 111 Y HN 0.277 nan 8.280 nan 0.000 0.529 112 N N 2.169 120.953 118.700 0.140 0.000 2.411 112 N HA -0.164 4.576 4.740 -0.000 0.000 0.286 112 N C -0.292 175.264 175.510 0.078 0.000 1.382 112 N CA 0.892 53.992 53.050 0.084 0.000 0.630 112 N CB -0.692 37.835 38.487 0.067 0.000 0.904 112 N HN 0.580 nan 8.380 nan 0.000 0.516 113 K N -0.492 119.947 120.400 0.065 0.000 3.105 113 K HA 0.406 4.726 4.320 -0.000 0.000 0.209 113 K C -2.130 174.496 176.600 0.043 0.000 1.828 113 K CA 0.946 57.266 56.287 0.055 0.000 1.382 113 K CB 0.911 33.451 32.500 0.068 0.000 2.153 113 K HN 0.504 nan 8.250 nan 0.000 0.588 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P CA 0.000 nan 63.100 nan 0.000 0.800 114 P CB 0.000 nan 31.700 nan 0.000 0.726