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_D 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 2.118 123.343 121.223 0.003 0.000 2.294 2 L HA 0.611 4.958 4.340 0.013 0.000 0.283 2 L C -0.552 176.325 176.870 0.012 0.000 1.015 2 L CA -0.588 54.256 54.840 0.006 0.000 0.831 2 L CB 1.548 43.609 42.059 0.004 0.000 1.217 2 L HN 0.642 nan 8.230 nan 0.000 0.420 3 R N 1.025 121.537 120.500 0.021 0.000 2.598 3 R HA 0.458 4.805 4.340 0.013 0.000 0.279 3 R C -0.075 176.254 176.300 0.047 0.000 0.984 3 R CA -0.658 55.460 56.100 0.031 0.000 0.999 3 R CB 2.119 32.443 30.300 0.039 0.000 1.114 3 R HN 0.436 nan 8.270 nan 0.000 0.493 4 T N 2.099 116.684 114.554 0.052 0.000 2.767 4 T HA 0.565 4.923 4.350 0.013 0.000 0.288 4 T C -0.196 174.598 174.700 0.157 0.000 0.963 4 T CA -0.456 61.694 62.100 0.082 0.000 1.019 4 T CB 0.457 69.336 68.868 0.019 0.000 0.923 4 T HN 0.401 nan 8.240 nan 0.000 0.468 5 M N 3.909 123.639 119.600 0.217 0.000 2.575 5 M HA 0.395 4.883 4.480 0.013 0.000 0.284 5 M C -1.028 175.388 176.300 0.194 0.000 1.253 5 M CA -1.255 54.187 55.300 0.236 0.000 0.861 5 M CB 2.161 34.864 32.600 0.173 0.000 1.733 5 M HN 0.513 nan 8.290 nan 0.000 0.462 6 L N 3.438 124.684 121.223 0.038 0.000 2.698 6 L HA 0.037 4.385 4.340 0.013 0.000 0.272 6 L C 1.067 177.839 176.870 -0.162 0.000 1.154 6 L CA 1.108 55.811 54.840 -0.228 0.000 0.964 6 L CB -0.131 41.778 42.059 -0.251 0.000 1.272 6 L HN 0.767 nan 8.230 nan 0.000 0.483 7 K N 2.532 122.852 120.400 -0.134 0.000 2.168 7 K HA 0.126 4.454 4.320 0.013 0.000 0.201 7 K C 0.052 176.548 176.600 -0.174 0.000 1.049 7 K CA 0.862 57.096 56.287 -0.088 0.000 0.974 7 K CB 0.358 32.901 32.500 0.071 0.000 0.792 7 K HN 0.773 nan 8.250 nan 0.000 0.463 8 S N -0.280 115.321 115.700 -0.164 0.000 2.570 8 S HA 0.477 4.955 4.470 0.013 0.000 0.270 8 S C -1.423 173.085 174.600 -0.154 0.000 1.149 8 S CA -0.996 57.115 58.200 -0.149 0.000 0.837 8 S CB 2.292 65.439 63.200 -0.089 0.000 1.124 8 S HN 0.216 nan 8.310 nan 0.000 0.465 9 K N 1.537 121.861 120.400 -0.127 0.000 2.587 9 K HA 0.393 4.721 4.320 0.013 0.000 0.256 9 K C -1.993 174.582 176.600 -0.042 0.000 0.974 9 K CA -0.581 55.653 56.287 -0.088 0.000 0.855 9 K CB 1.175 33.614 32.500 -0.101 0.000 1.292 9 K HN 0.811 nan 8.250 nan 0.000 0.444 10 I N 4.608 125.176 120.570 -0.003 0.000 2.287 10 I HA 0.111 4.289 4.170 0.013 0.000 0.290 10 I C -0.250 175.924 176.117 0.096 0.000 1.069 10 I CA -0.795 60.521 61.300 0.026 0.000 1.237 10 I CB 0.366 38.371 38.000 0.009 0.000 1.418 10 I HN 0.571 nan 8.210 nan 0.000 0.481 11 H N 7.658 126.748 119.070 0.034 0.000 2.800 11 H HA 0.259 4.822 4.556 0.012 0.000 0.291 11 H C 0.217 175.594 175.328 0.081 0.000 1.076 11 H CA -0.076 56.023 56.048 0.085 0.000 1.452 11 H CB 0.251 30.137 29.762 0.207 0.000 1.461 11 H HN 0.437 nan 8.280 nan 0.000 0.488 12 R N 1.786 122.101 120.500 -0.308 0.000 3.656 12 R HA -0.154 4.194 4.340 0.013 0.000 0.297 12 R C -0.297 175.937 176.300 -0.110 0.000 1.166 12 R CA 0.623 56.553 56.100 -0.283 0.000 0.799 12 R CB -2.199 27.833 30.300 -0.447 0.000 1.285 12 R HN 0.610 nan 8.270 nan 0.000 0.477 13 A N 0.714 123.505 122.820 -0.049 0.000 2.386 13 A HA 0.452 4.780 4.320 0.013 0.000 0.248 13 A C 0.624 178.202 177.584 -0.010 0.000 1.082 13 A CA 0.294 52.324 52.037 -0.013 0.000 0.789 13 A CB 0.499 19.500 19.000 0.003 0.000 1.025 13 A HN 0.192 nan 8.150 nan 0.000 0.490 14 T N 1.411 115.972 114.554 0.010 0.000 2.795 14 T HA 0.387 4.745 4.350 0.013 0.000 0.282 14 T C -0.009 174.704 174.700 0.021 0.000 0.980 14 T CA -0.390 61.720 62.100 0.018 0.000 1.012 14 T CB 1.106 69.996 68.868 0.036 0.000 0.936 14 T HN 0.419 nan 8.240 nan 0.000 0.457 15 V N 5.259 125.184 119.914 0.019 0.000 2.416 15 V HA -0.019 4.109 4.120 0.013 0.000 0.267 15 V C 1.709 177.818 176.094 0.025 0.000 1.007 15 V CA 0.510 62.822 62.300 0.019 0.000 1.102 15 V CB -0.666 31.169 31.823 0.020 0.000 1.035 15 V HN 1.046 nan 8.190 nan 0.000 0.473 16 T N 4.064 118.630 114.554 0.020 0.000 2.545 16 T HA -0.146 4.212 4.350 0.013 0.000 0.261 16 T C 0.910 175.620 174.700 0.017 0.000 1.097 16 T CA 1.906 64.016 62.100 0.017 0.000 1.189 16 T CB -0.014 68.861 68.868 0.011 0.000 0.863 16 T HN 0.922 nan 8.240 nan 0.000 0.405 17 C N -0.093 119.218 119.300 0.018 0.000 3.017 17 C HA 0.957 5.424 4.460 0.013 0.000 0.380 17 C C -1.103 173.907 174.990 0.033 0.000 1.583 17 C CA -0.569 58.463 59.018 0.023 0.000 1.616 17 C CB 1.011 28.761 27.740 0.018 0.000 2.145 17 C HN 0.809 nan 8.230 nan 0.000 0.466 18 A N 1.196 124.041 122.820 0.041 0.000 2.562 18 A HA 0.595 4.922 4.320 0.013 0.000 0.305 18 A C -1.877 175.745 177.584 0.064 0.000 1.059 18 A CA 0.213 52.283 52.037 0.055 0.000 0.835 18 A CB 0.782 19.826 19.000 0.074 0.000 1.299 18 A HN 1.214 nan 8.150 nan 0.000 0.392 19 D N 2.308 122.755 120.400 0.078 0.000 2.602 19 D HA 0.426 5.073 4.640 0.013 0.000 0.245 19 D C 0.603 176.985 176.300 0.135 0.000 1.325 19 D CA -0.578 53.482 54.000 0.100 0.000 0.952 19 D CB 1.338 42.199 40.800 0.101 0.000 1.317 19 D HN 0.295 nan 8.370 nan 0.000 0.577 20 L N 3.498 124.814 121.223 0.155 0.000 2.012 20 L HA 0.025 4.373 4.340 0.013 0.000 0.210 20 L C 0.296 177.304 176.870 0.229 0.000 1.073 20 L CA 2.011 56.974 54.840 0.204 0.000 0.748 20 L CB -1.002 41.188 42.059 0.219 0.000 0.891 20 L HN 0.575 nan 8.230 nan 0.000 0.431 21 H N -2.435 116.696 119.070 0.102 0.000 2.505 21 H HA 0.361 4.924 4.556 0.011 0.000 0.355 21 H C -1.042 174.407 175.328 0.202 0.000 1.179 21 H CA -0.222 55.900 56.048 0.124 0.000 1.343 21 H CB 0.244 30.073 29.762 0.112 0.000 1.501 21 H HN 0.095 nan 8.280 nan 0.000 0.569 22 Y N -0.423 119.919 120.300 0.071 0.000 2.557 22 Y HA -0.236 4.322 4.550 0.012 0.000 0.028 22 Y C -1.198 174.726 175.900 0.040 0.000 1.751 22 Y CA 0.067 58.200 58.100 0.054 0.000 1.382 22 Y CB -0.763 37.741 38.460 0.073 0.000 2.030 22 Y HN 0.397 nan 8.280 nan 0.000 0.262 23 V N 4.427 124.188 119.914 -0.255 0.000 2.713 23 V HA 0.842 4.970 4.120 0.013 0.000 0.307 23 V C 0.780 176.875 176.094 0.001 0.000 1.052 23 V CA 0.247 62.502 62.300 -0.076 0.000 0.967 23 V CB 1.789 33.577 31.823 -0.058 0.000 1.019 23 V HN 1.279 nan 8.190 nan 0.000 0.459 24 G N 1.062 109.883 108.800 0.034 0.000 5.310 24 G HA2 0.357 4.325 3.960 0.013 0.000 0.203 24 G HA3 0.357 4.325 3.960 0.013 0.000 0.203 24 G C 0.361 175.100 174.900 -0.267 0.000 0.800 24 G CA 1.015 46.127 45.100 0.020 0.000 0.754 24 G HN 1.293 nan 8.290 nan 0.000 0.308 25 S N -1.165 114.300 115.700 -0.392 0.000 4.155 25 S HA -0.359 4.119 4.470 0.013 0.000 0.538 25 S C 0.458 174.890 174.600 -0.280 0.000 1.768 25 S CA 1.443 59.341 58.200 -0.503 0.000 4.139 25 S CB -1.307 61.187 63.200 -1.176 0.000 0.908 25 S HN 1.333 nan 8.310 nan 0.000 0.461 26 V N 2.968 122.707 119.914 -0.292 0.000 2.409 26 V HA 0.668 4.796 4.120 0.013 0.000 0.291 26 V C 0.353 176.383 176.094 -0.106 0.000 1.020 26 V CA -0.097 62.117 62.300 -0.144 0.000 0.848 26 V CB 1.230 32.988 31.823 -0.109 0.000 0.990 26 V HN 1.129 nan 8.190 nan 0.000 0.430 27 T N 3.682 118.204 114.554 -0.052 0.000 2.743 27 T HA 0.769 5.127 4.350 0.013 0.000 0.292 27 T C -0.468 174.227 174.700 -0.008 0.000 0.972 27 T CA -0.358 61.731 62.100 -0.018 0.000 0.967 27 T CB 0.562 69.434 68.868 0.007 0.000 0.926 27 T HN 0.370 nan 8.240 nan 0.000 0.459 28 I N 2.310 122.878 120.570 -0.003 0.000 2.525 28 I HA 0.311 4.489 4.170 0.013 0.000 0.301 28 I C 0.509 176.631 176.117 0.009 0.000 0.992 28 I CA -1.190 60.111 61.300 0.002 0.000 1.162 28 I CB 1.437 39.436 38.000 -0.000 0.000 1.332 28 I HN 0.627 nan 8.210 nan 0.000 0.458 29 D N 3.910 124.316 120.400 0.010 0.000 2.520 29 D HA -0.023 4.625 4.640 0.013 0.000 0.243 29 D C 1.071 177.378 176.300 0.011 0.000 1.160 29 D CA 0.399 54.406 54.000 0.012 0.000 0.877 29 D CB 1.419 42.227 40.800 0.015 0.000 1.150 29 D HN 0.713 nan 8.370 nan 0.000 0.494 30 A N 5.279 128.107 122.820 0.013 0.000 1.896 30 A HA -0.285 4.043 4.320 0.013 0.000 0.220 30 A C 1.801 179.390 177.584 0.010 0.000 1.206 30 A CA 2.027 54.071 52.037 0.013 0.000 0.647 30 A CB -0.375 18.633 19.000 0.013 0.000 0.828 30 A HN 0.767 nan 8.150 nan 0.000 0.455 31 D N -0.238 120.167 120.400 0.009 0.000 2.133 31 D HA -0.152 4.496 4.640 0.013 0.000 0.195 31 D C 1.965 178.267 176.300 0.003 0.000 0.997 31 D CA 1.464 55.468 54.000 0.007 0.000 0.840 31 D CB -0.294 40.512 40.800 0.010 0.000 0.947 31 D HN 0.520 nan 8.370 nan 0.000 0.452 32 L N 0.180 121.406 121.223 0.005 0.000 2.093 32 L HA -0.106 4.242 4.340 0.013 0.000 0.208 32 L C 2.702 179.568 176.870 -0.005 0.000 1.085 32 L CA 0.676 55.516 54.840 -0.001 0.000 0.755 32 L CB -0.299 41.763 42.059 0.004 0.000 0.904 32 L HN 0.006 nan 8.230 nan 0.000 0.435 33 M N -0.542 119.059 119.600 0.001 0.000 2.159 33 M HA -0.188 4.299 4.480 0.013 0.000 0.263 33 M C 1.675 177.975 176.300 -0.000 0.000 1.063 33 M CA 1.488 56.790 55.300 0.003 0.000 1.110 33 M CB -0.419 32.187 32.600 0.011 0.000 1.374 33 M HN 0.266 nan 8.290 nan 0.000 0.411 34 D N 0.538 120.938 120.400 -0.000 0.000 2.120 34 D HA -0.028 4.620 4.640 0.013 0.000 0.202 34 D C 2.038 178.331 176.300 -0.011 0.000 0.972 34 D CA 1.419 55.418 54.000 -0.001 0.000 0.837 34 D CB -0.276 40.525 40.800 0.001 0.000 0.989 34 D HN 0.289 nan 8.370 nan 0.000 0.469 35 A N 1.417 124.227 122.820 -0.017 0.000 1.883 35 A HA -0.076 4.252 4.320 0.013 0.000 0.217 35 A C 2.184 179.739 177.584 -0.048 0.000 1.186 35 A CA 2.252 54.270 52.037 -0.031 0.000 0.624 35 A CB -0.554 18.427 19.000 -0.031 0.000 0.822 35 A HN 0.257 nan 8.150 nan 0.000 0.444 36 A N -1.220 121.574 122.820 -0.043 0.000 2.307 36 A HA 0.371 4.699 4.320 0.013 0.000 0.218 36 A C 0.500 178.060 177.584 -0.040 0.000 1.228 36 A CA 0.814 52.817 52.037 -0.057 0.000 0.857 36 A CB -0.527 18.443 19.000 -0.051 0.000 0.897 36 A HN 0.713 nan 8.150 nan 0.000 0.495 37 D N -0.845 119.542 120.400 -0.022 0.000 3.617 37 D HA -0.144 4.504 4.640 0.013 0.000 0.226 37 D C -0.746 175.556 176.300 0.003 0.000 1.125 37 D CA 0.892 54.889 54.000 -0.005 0.000 1.083 37 D CB -1.292 39.509 40.800 0.001 0.000 0.833 37 D HN 0.375 nan 8.370 nan 0.000 0.399 38 L N 2.837 124.066 121.223 0.009 0.000 2.445 38 L HA 0.532 4.880 4.340 0.013 0.000 0.262 38 L C -0.220 176.666 176.870 0.026 0.000 0.974 38 L CA -1.103 53.748 54.840 0.018 0.000 0.822 38 L CB 1.736 43.804 42.059 0.014 0.000 1.339 38 L HN 0.197 nan 8.230 nan 0.000 0.409 39 L N 1.616 122.861 121.223 0.035 0.000 2.309 39 L HA 0.407 4.755 4.340 0.013 0.000 0.282 39 L C 0.341 177.242 176.870 0.052 0.000 1.036 39 L CA -0.581 54.282 54.840 0.038 0.000 0.806 39 L CB 1.671 43.752 42.059 0.036 0.000 1.220 39 L HN 0.635 nan 8.230 nan 0.000 0.429 40 E N 2.891 123.122 120.200 0.052 0.000 2.606 40 E HA 0.195 4.553 4.350 0.013 0.000 0.248 40 E C 0.297 176.949 176.600 0.087 0.000 1.005 40 E CA 0.636 57.079 56.400 0.073 0.000 0.946 40 E CB 0.177 29.915 29.700 0.063 0.000 0.928 40 E HN 0.815 nan 8.360 nan 0.000 0.494 41 G N 4.066 112.950 108.800 0.140 0.000 2.929 41 G HA2 -0.196 3.772 3.960 0.013 0.000 0.335 41 G HA3 -0.196 3.772 3.960 0.013 0.000 0.335 41 G C -0.617 174.348 174.900 0.107 0.000 1.054 41 G CA 0.081 45.265 45.100 0.140 0.000 1.067 41 G HN 0.602 nan 8.290 nan 0.000 0.472 42 E N 0.981 121.266 120.200 0.142 0.000 2.597 42 E HA 0.205 4.563 4.350 0.013 0.000 0.310 42 E C -0.050 176.622 176.600 0.119 0.000 0.970 42 E CA -0.656 55.806 56.400 0.102 0.000 0.819 42 E CB 0.962 30.708 29.700 0.076 0.000 1.267 42 E HN 0.575 nan 8.360 nan 0.000 0.411 43 Q N 2.402 122.267 119.800 0.108 0.000 2.262 43 Q HA 0.157 4.504 4.340 0.013 0.000 0.298 43 Q C -1.024 175.037 176.000 0.101 0.000 1.083 43 Q CA 0.412 56.281 55.803 0.110 0.000 0.962 43 Q CB 0.619 29.413 28.738 0.095 0.000 1.104 43 Q HN 0.244 nan 8.270 nan 0.000 0.376 44 V N 3.560 123.524 119.914 0.083 0.000 2.735 44 V HA 0.389 4.516 4.120 0.013 0.000 0.310 44 V C -0.240 175.892 176.094 0.063 0.000 1.061 44 V CA -0.802 61.537 62.300 0.064 0.000 0.913 44 V CB 2.442 34.280 31.823 0.026 0.000 1.005 44 V HN 0.749 nan 8.190 nan 0.000 0.428 45 T N 5.335 119.940 114.554 0.084 0.000 2.859 45 T HA 0.696 5.053 4.350 0.013 0.000 0.281 45 T C -0.421 174.308 174.700 0.049 0.000 1.005 45 T CA -0.192 61.959 62.100 0.085 0.000 1.025 45 T CB 1.012 69.980 68.868 0.165 0.000 0.977 45 T HN 0.392 nan 8.240 nan 0.000 0.458 46 I N 3.167 123.756 120.570 0.031 0.000 2.465 46 I HA 0.530 4.708 4.170 0.013 0.000 0.291 46 I C -0.493 175.634 176.117 0.017 0.000 1.014 46 I CA -1.245 60.063 61.300 0.013 0.000 1.093 46 I CB 1.969 39.962 38.000 -0.010 0.000 1.267 46 I HN 0.355 nan 8.210 nan 0.000 0.431 47 V N 1.572 121.498 119.914 0.019 0.000 2.443 47 V HA 0.479 4.607 4.120 0.013 0.000 0.293 47 V C -0.716 175.384 176.094 0.010 0.000 1.021 47 V CA -0.582 61.730 62.300 0.021 0.000 0.848 47 V CB 1.798 33.643 31.823 0.038 0.000 0.998 47 V HN 0.682 nan 8.190 nan 0.000 0.424 48 D N 3.864 124.265 120.400 0.001 0.000 2.339 48 D HA 0.333 4.981 4.640 0.013 0.000 0.241 48 D C 0.905 177.209 176.300 0.007 0.000 1.183 48 D CA -0.215 53.783 54.000 -0.003 0.000 0.859 48 D CB 1.646 42.435 40.800 -0.018 0.000 1.067 48 D HN 0.517 nan 8.370 nan 0.000 0.484 49 I N 3.497 124.070 120.570 0.005 0.000 2.286 49 I HA -0.247 3.931 4.170 0.013 0.000 0.248 49 I C 1.659 177.783 176.117 0.012 0.000 1.115 49 I CA 1.275 62.580 61.300 0.008 0.000 1.392 49 I CB -0.213 37.785 38.000 -0.004 0.000 1.065 49 I HN 0.397 nan 8.210 nan 0.000 0.418 50 D N 0.150 120.559 120.400 0.016 0.000 2.178 50 D HA -0.133 4.514 4.640 0.013 0.000 0.202 50 D C 1.090 177.409 176.300 0.032 0.000 0.974 50 D CA 1.245 55.260 54.000 0.025 0.000 0.841 50 D CB -0.247 40.574 40.800 0.035 0.000 0.953 50 D HN 0.555 nan 8.370 nan 0.000 0.478 51 N N -1.808 116.911 118.700 0.033 0.000 2.307 51 N HA 0.166 4.914 4.740 0.013 0.000 0.248 51 N C 0.928 176.453 175.510 0.026 0.000 1.322 51 N CA 0.051 53.124 53.050 0.037 0.000 0.861 51 N CB 0.409 38.934 38.487 0.062 0.000 1.303 51 N HN 0.005 nan 8.380 nan 0.000 0.498 52 G N -0.495 108.317 108.800 0.020 0.000 2.269 52 G HA2 -0.253 3.715 3.960 0.013 0.000 0.277 52 G HA3 -0.253 3.715 3.960 0.013 0.000 0.277 52 G C 0.550 175.458 174.900 0.013 0.000 1.008 52 G CA 0.493 45.603 45.100 0.017 0.000 0.774 52 G HN 0.921 nan 8.290 nan 0.000 0.511 53 A N -0.627 122.195 122.820 0.004 0.000 2.386 53 A HA 0.757 5.085 4.320 0.013 0.000 0.246 53 A C 0.852 178.435 177.584 -0.002 0.000 1.089 53 A CA 0.331 52.365 52.037 -0.005 0.000 0.790 53 A CB 0.409 19.392 19.000 -0.029 0.000 1.042 53 A HN 0.673 nan 8.150 nan 0.000 0.497 54 R N 0.141 120.640 120.500 -0.003 0.000 2.549 54 R HA 0.463 4.810 4.340 0.013 0.000 0.291 54 R C -1.671 174.629 176.300 -0.000 0.000 1.164 54 R CA -0.241 55.862 56.100 0.005 0.000 0.973 54 R CB 1.191 31.499 30.300 0.013 0.000 1.210 54 R HN 0.652 nan 8.270 nan 0.000 0.422 55 L N 1.673 122.897 121.223 0.000 0.000 2.301 55 L HA 0.796 5.144 4.340 0.013 0.000 0.264 55 L C -0.532 176.345 176.870 0.011 0.000 1.016 55 L CA -1.452 53.386 54.840 -0.004 0.000 0.821 55 L CB 2.353 44.401 42.059 -0.020 0.000 1.346 55 L HN 0.163 nan 8.230 nan 0.000 0.429 56 V N 0.083 120.005 119.914 0.012 0.000 2.524 56 V HA 0.683 4.811 4.120 0.013 0.000 0.297 56 V C -0.340 175.773 176.094 0.033 0.000 1.035 56 V CA -0.222 62.096 62.300 0.029 0.000 0.867 56 V CB 1.751 33.590 31.823 0.028 0.000 1.004 56 V HN 0.917 nan 8.190 nan 0.000 0.426 57 T N 3.313 117.889 114.554 0.037 0.000 2.711 57 T HA 0.612 4.970 4.350 0.013 0.000 0.302 57 T C -1.355 173.392 174.700 0.080 0.000 1.373 57 T CA -0.414 61.717 62.100 0.051 0.000 1.000 57 T CB 1.437 70.269 68.868 -0.060 0.000 1.483 57 T HN 0.644 nan 8.240 nan 0.000 0.499 58 Y N 0.689 120.994 120.300 0.008 0.000 2.340 58 Y HA 0.839 5.396 4.550 0.012 0.000 0.327 58 Y C -0.058 175.850 175.900 0.014 0.000 1.321 58 Y CA -1.172 56.935 58.100 0.012 0.000 1.433 58 Y CB 0.114 38.578 38.460 0.006 0.000 1.373 58 Y HN 0.738 nan 8.280 nan 0.000 0.538 59 A N 1.905 124.769 122.820 0.073 0.000 2.350 59 A HA 0.748 5.075 4.320 0.013 0.000 0.324 59 A C -1.082 176.534 177.584 0.054 0.000 1.118 59 A CA -0.918 51.110 52.037 -0.015 0.000 0.783 59 A CB 0.526 19.536 19.000 0.017 0.000 1.236 59 A HN 0.753 nan 8.150 nan 0.000 0.457 60 I N 1.661 122.232 120.570 0.001 0.000 2.433 60 I HA 0.240 4.418 4.170 0.013 0.000 0.292 60 I C -0.059 176.081 176.117 0.038 0.000 1.001 60 I CA -0.477 60.856 61.300 0.055 0.000 1.119 60 I CB 2.256 40.289 38.000 0.055 0.000 1.289 60 I HN 0.617 nan 8.210 nan 0.000 0.438 61 T N 5.140 119.723 114.554 0.048 0.000 2.784 61 T HA 0.245 4.603 4.350 0.013 0.000 0.291 61 T C 0.547 175.266 174.700 0.031 0.000 0.942 61 T CA -0.282 61.839 62.100 0.035 0.000 1.161 61 T CB 0.696 69.585 68.868 0.036 0.000 0.885 61 T HN 0.817 nan 8.240 nan 0.000 0.534 62 G N 1.983 110.797 108.800 0.023 0.000 2.642 62 G HA2 0.484 4.451 3.960 0.013 0.000 0.291 62 G HA3 0.484 4.451 3.960 0.013 0.000 0.291 62 G C -0.490 174.420 174.900 0.017 0.000 1.345 62 G CA -0.736 44.376 45.100 0.020 0.000 1.043 62 G HN 0.702 nan 8.290 nan 0.000 0.528 63 E N -0.514 119.694 120.200 0.013 0.000 2.383 63 E HA 0.178 4.535 4.350 0.013 0.000 0.264 63 E C 0.313 176.918 176.600 0.009 0.000 1.050 63 E CA -0.195 56.211 56.400 0.010 0.000 0.896 63 E CB 0.589 30.292 29.700 0.006 0.000 0.982 63 E HN 0.249 nan 8.360 nan 0.000 0.424 64 R N 1.246 121.751 120.500 0.009 0.000 2.594 64 R HA 0.164 4.512 4.340 0.013 0.000 0.272 64 R C 1.066 177.371 176.300 0.009 0.000 1.074 64 R CA 0.722 56.828 56.100 0.010 0.000 1.105 64 R CB 0.547 30.852 30.300 0.009 0.000 1.008 64 R HN 0.916 nan 8.270 nan 0.000 0.472 65 G N 0.676 109.484 108.800 0.013 0.000 2.343 65 G HA2 -0.417 3.550 3.960 0.013 0.000 0.264 65 G HA3 -0.417 3.550 3.960 0.013 0.000 0.264 65 G C 0.992 175.897 174.900 0.009 0.000 0.989 65 G CA 1.131 46.239 45.100 0.015 0.000 0.627 65 G HN 0.701 nan 8.290 nan 0.000 0.549 66 S N 0.447 116.150 115.700 0.004 0.000 2.537 66 S HA 0.299 4.777 4.470 0.013 0.000 0.240 66 S C 2.305 176.905 174.600 -0.000 0.000 0.981 66 S CA 1.232 59.430 58.200 -0.004 0.000 0.948 66 S CB -0.546 62.653 63.200 -0.003 0.000 0.759 66 S HN 2.358 nan 8.310 nan 0.000 0.531 67 G N 0.864 109.671 108.800 0.013 0.000 2.321 67 G HA2 -0.256 3.712 3.960 0.013 0.000 0.287 67 G HA3 -0.256 3.712 3.960 0.013 0.000 0.287 67 G C 0.102 175.012 174.900 0.018 0.000 1.018 67 G CA 0.321 45.436 45.100 0.025 0.000 0.855 67 G HN 0.656 nan 8.290 nan 0.000 0.507 68 V N 0.108 120.028 119.914 0.011 0.000 2.740 68 V HA 0.427 4.555 4.120 0.013 0.000 0.303 68 V C 1.039 177.139 176.094 0.010 0.000 1.054 68 V CA 0.701 63.006 62.300 0.009 0.000 1.106 68 V CB 1.342 33.170 31.823 0.007 0.000 0.957 68 V HN 0.354 nan 8.190 nan 0.000 0.486 69 I N 3.928 124.503 120.570 0.008 0.000 2.743 69 I HA 0.330 4.507 4.170 0.013 0.000 0.268 69 I C 0.348 176.466 176.117 0.002 0.000 1.441 69 I CA -0.056 61.247 61.300 0.004 0.000 0.912 69 I CB 1.150 39.154 38.000 0.007 0.000 1.410 69 I HN 0.734 nan 8.210 nan 0.000 0.540 70 G N 4.580 113.380 108.800 -0.001 0.000 2.389 70 G HA2 0.800 4.768 3.960 0.013 0.000 0.328 70 G HA3 0.800 4.768 3.960 0.013 0.000 0.328 70 G C -0.681 174.212 174.900 -0.012 0.000 1.133 70 G CA -0.455 44.647 45.100 0.002 0.000 0.891 70 G HN 0.351 nan 8.290 nan 0.000 0.485 71 I N 1.625 122.193 120.570 -0.004 0.000 2.388 71 I HA 0.163 4.341 4.170 0.013 0.000 0.281 71 I C -0.796 175.325 176.117 0.007 0.000 1.046 71 I CA -0.753 60.536 61.300 -0.017 0.000 1.187 71 I CB 1.156 39.145 38.000 -0.018 0.000 1.351 71 I HN 0.264 nan 8.210 nan 0.000 0.472 72 N N 5.273 123.969 118.700 -0.006 0.000 2.419 72 N HA 0.544 5.292 4.740 0.013 0.000 0.264 72 N C 0.287 175.812 175.510 0.026 0.000 1.031 72 N CA -0.050 53.019 53.050 0.033 0.000 0.951 72 N CB 1.412 39.929 38.487 0.050 0.000 1.101 72 N HN 0.787 nan 8.380 nan 0.000 0.488 73 G N 1.323 110.162 108.800 0.065 0.000 3.293 73 G HA2 0.199 4.167 3.960 0.013 0.000 0.683 73 G HA3 0.199 4.167 3.960 0.013 0.000 0.683 73 G C 0.849 175.776 174.900 0.045 0.000 1.352 73 G CA 0.040 45.175 45.100 0.059 0.000 1.179 73 G HN 1.364 nan 8.290 nan 0.000 0.590 74 A N 1.348 124.213 122.820 0.076 0.000 1.260 74 A HA 0.027 4.354 4.320 0.013 0.000 0.276 74 A C 2.825 180.414 177.584 0.009 0.000 1.132 74 A CA 3.422 55.441 52.037 -0.030 0.000 1.094 74 A CB -1.766 17.192 19.000 -0.069 0.000 1.471 74 A HN 2.889 nan 8.150 nan 0.000 0.723 75 A N -0.254 122.567 122.820 0.002 0.000 2.234 75 A HA 0.341 4.668 4.320 0.013 0.000 0.216 75 A C 2.353 179.960 177.584 0.038 0.000 1.167 75 A CA 1.918 53.951 52.037 -0.006 0.000 0.698 75 A CB -1.098 17.881 19.000 -0.035 0.000 0.779 75 A HN 2.267 nan 8.150 nan 0.000 0.475 76 A N -0.675 122.226 122.820 0.135 0.000 2.070 76 A HA -0.026 4.301 4.320 0.013 0.000 0.220 76 A C 1.248 178.957 177.584 0.208 0.000 1.159 76 A CA 0.691 52.823 52.037 0.159 0.000 0.656 76 A CB -0.555 18.557 19.000 0.187 0.000 0.800 76 A HN 0.769 nan 8.150 nan 0.000 0.453 77 H N -2.495 116.598 119.070 0.039 0.000 2.417 77 H HA 0.449 5.010 4.556 0.008 0.000 0.325 77 H C 1.134 176.400 175.328 -0.105 0.000 1.549 77 H CA -0.615 55.492 56.048 0.098 0.000 1.476 77 H CB 0.401 30.210 29.762 0.077 0.000 1.732 77 H HN 0.097 nan 8.280 nan 0.000 0.695 78 L N -1.621 119.637 121.223 0.059 0.000 3.437 78 L HA -0.343 4.005 4.340 0.013 0.000 0.069 78 L C 0.129 176.754 176.870 -0.409 0.000 4.438 78 L CA 1.584 56.364 54.840 -0.099 0.000 0.479 78 L CB -1.508 40.523 42.059 -0.047 0.000 3.549 78 L HN 0.282 nan 8.230 nan 0.000 0.729 79 V N 0.448 120.092 119.914 -0.450 0.000 2.427 79 V HA 0.542 4.670 4.120 0.013 0.000 0.286 79 V C -0.079 175.660 176.094 -0.592 0.000 1.034 79 V CA -0.580 61.463 62.300 -0.427 0.000 0.893 79 V CB 1.375 33.096 31.823 -0.170 0.000 0.982 79 V HN 0.228 nan 8.190 nan 0.000 0.452 80 H N 3.025 122.108 119.070 0.021 0.000 2.907 80 H HA 0.523 5.084 4.556 0.009 0.000 0.361 80 H C -2.695 172.640 175.328 0.011 0.000 1.194 80 H CA -2.271 53.785 56.048 0.015 0.000 1.152 80 H CB 2.034 31.802 29.762 0.010 0.000 1.867 80 H HN 0.332 nan 8.280 nan 0.000 0.561 81 P HA 0.067 nan 4.420 nan 0.000 0.271 81 P C 0.843 178.187 177.300 0.073 0.000 1.233 81 P CA 1.144 64.292 63.100 0.079 0.000 0.789 81 P CB 0.310 32.046 31.700 0.059 0.000 0.951 82 G N -0.221 108.608 108.800 0.049 0.000 2.196 82 G HA2 -0.223 3.745 3.960 0.013 0.000 0.268 82 G HA3 -0.223 3.745 3.960 0.013 0.000 0.268 82 G C -0.383 174.542 174.900 0.041 0.000 0.975 82 G CA 0.129 45.254 45.100 0.042 0.000 0.648 82 G HN 0.526 nan 8.290 nan 0.000 0.538 83 D N -0.031 120.396 120.400 0.045 0.000 2.177 83 D HA 0.573 5.221 4.640 0.013 0.000 0.247 83 D C 0.659 176.966 176.300 0.013 0.000 1.063 83 D CA -0.357 53.663 54.000 0.034 0.000 0.867 83 D CB 1.183 42.005 40.800 0.038 0.000 1.168 83 D HN 0.205 nan 8.370 nan 0.000 0.445 84 L N 2.522 123.746 121.223 0.002 0.000 2.260 84 L HA 0.405 4.753 4.340 0.013 0.000 0.289 84 L C 0.165 177.024 176.870 -0.019 0.000 1.057 84 L CA -0.663 54.167 54.840 -0.018 0.000 0.811 84 L CB 0.418 42.457 42.059 -0.032 0.000 1.184 84 L HN 0.217 nan 8.230 nan 0.000 0.429 85 V N 1.577 121.478 119.914 -0.021 0.000 3.181 85 V HA 0.681 4.809 4.120 0.013 0.000 0.314 85 V C -0.390 175.696 176.094 -0.012 0.000 1.173 85 V CA -0.901 61.391 62.300 -0.014 0.000 1.052 85 V CB 2.448 34.264 31.823 -0.012 0.000 1.123 85 V HN 0.520 nan 8.190 nan 0.000 0.454 86 I N 0.919 121.494 120.570 0.008 0.000 2.569 86 I HA 0.508 4.686 4.170 0.013 0.000 0.290 86 I C -1.048 175.085 176.117 0.026 0.000 1.088 86 I CA -0.451 60.867 61.300 0.031 0.000 1.047 86 I CB 2.098 40.140 38.000 0.070 0.000 1.237 86 I HN 0.463 nan 8.210 nan 0.000 0.421 87 L N 6.553 127.788 121.223 0.020 0.000 2.307 87 L HA 0.667 5.015 4.340 0.013 0.000 0.284 87 L C -0.649 176.216 176.870 -0.008 0.000 1.023 87 L CA -0.572 54.272 54.840 0.007 0.000 0.810 87 L CB 1.520 43.579 42.059 -0.001 0.000 1.231 87 L HN 0.419 nan 8.230 nan 0.000 0.423 88 I N 2.126 122.689 120.570 -0.011 0.000 2.647 88 I HA 0.717 4.895 4.170 0.013 0.000 0.295 88 I C -0.460 175.615 176.117 -0.070 0.000 1.078 88 I CA -0.699 60.549 61.300 -0.086 0.000 1.048 88 I CB 2.287 40.219 38.000 -0.113 0.000 1.239 88 I HN 0.648 nan 8.210 nan 0.000 0.421 89 A N 5.041 127.768 122.820 -0.155 0.000 2.357 89 A HA 0.747 5.074 4.320 0.013 0.000 0.295 89 A C -1.308 176.203 177.584 -0.121 0.000 1.121 89 A CA -0.375 51.637 52.037 -0.041 0.000 0.742 89 A CB 0.572 19.569 19.000 -0.005 0.000 1.181 89 A HN 0.583 nan 8.150 nan 0.000 0.454 90 Y N 1.197 121.513 120.300 0.026 0.000 2.488 90 Y HA 0.730 5.287 4.550 0.012 0.000 0.385 90 Y C 0.967 176.898 175.900 0.050 0.000 1.371 90 Y CA -0.031 58.090 58.100 0.035 0.000 1.712 90 Y CB 0.771 39.248 38.460 0.030 0.000 1.715 90 Y HN 1.145 nan 8.280 nan 0.000 0.607 91 A N -0.191 122.784 122.820 0.258 0.000 2.472 91 A HA 0.399 4.727 4.320 0.013 0.000 0.312 91 A C -0.588 177.075 177.584 0.131 0.000 1.023 91 A CA -0.524 51.609 52.037 0.160 0.000 0.938 91 A CB -0.549 18.540 19.000 0.148 0.000 1.176 91 A HN 0.777 nan 8.150 nan 0.000 0.366 92 T N 0.907 115.512 114.554 0.085 0.000 2.901 92 T HA 0.684 5.041 4.350 0.013 0.000 0.301 92 T C 0.259 174.982 174.700 0.039 0.000 1.012 92 T CA 0.095 62.228 62.100 0.056 0.000 1.135 92 T CB 0.027 68.915 68.868 0.032 0.000 0.936 92 T HN 0.747 nan 8.240 nan 0.000 0.539 93 M N 1.639 121.256 119.600 0.029 0.000 2.622 93 M HA 0.367 4.854 4.480 0.013 0.000 0.276 93 M C -0.972 175.325 176.300 -0.006 0.000 1.265 93 M CA -1.060 54.239 55.300 -0.002 0.000 0.850 93 M CB 2.120 34.709 32.600 -0.019 0.000 1.720 93 M HN 0.643 nan 8.290 nan 0.000 0.465 94 D N 0.825 121.211 120.400 -0.023 0.000 2.424 94 D HA 0.010 4.658 4.640 0.013 0.000 0.244 94 D C 0.631 176.924 176.300 -0.012 0.000 1.134 94 D CA 0.578 54.568 54.000 -0.017 0.000 0.881 94 D CB 0.890 41.674 40.800 -0.026 0.000 1.191 94 D HN 0.670 nan 8.370 nan 0.000 0.445 95 D N 2.622 123.021 120.400 -0.002 0.000 2.292 95 D HA -0.251 4.397 4.640 0.013 0.000 0.205 95 D C 1.550 177.851 176.300 0.002 0.000 0.994 95 D CA 1.755 55.758 54.000 0.005 0.000 0.897 95 D CB 0.092 40.895 40.800 0.005 0.000 0.907 95 D HN 0.437 nan 8.370 nan 0.000 0.467 96 A N 0.399 123.214 122.820 -0.009 0.000 1.832 96 A HA -0.137 4.190 4.320 0.013 0.000 0.214 96 A C 2.178 179.749 177.584 -0.021 0.000 1.204 96 A CA 1.269 53.298 52.037 -0.013 0.000 0.606 96 A CB -0.337 18.651 19.000 -0.020 0.000 0.849 96 A HN 0.134 nan 8.150 nan 0.000 0.445 97 R N 0.390 120.860 120.500 -0.050 0.000 2.103 97 R HA -0.135 4.212 4.340 0.013 0.000 0.242 97 R C 2.292 178.565 176.300 -0.044 0.000 1.142 97 R CA 1.504 57.544 56.100 -0.101 0.000 0.960 97 R CB -1.684 28.508 30.300 -0.181 0.000 0.858 97 R HN 0.500 nan 8.270 nan 0.000 0.439 98 A N 2.481 125.299 122.820 -0.002 0.000 1.881 98 A HA -0.274 4.054 4.320 0.013 0.000 0.219 98 A C 2.369 180.000 177.584 0.077 0.000 1.215 98 A CA 2.107 54.178 52.037 0.057 0.000 0.648 98 A CB -0.546 18.479 19.000 0.042 0.000 0.832 98 A HN 0.339 nan 8.150 nan 0.000 0.455 99 R N -0.325 120.203 120.500 0.047 0.000 2.113 99 R HA -0.100 4.248 4.340 0.013 0.000 0.231 99 R C 0.780 177.121 176.300 0.067 0.000 1.129 99 R CA 1.609 57.737 56.100 0.047 0.000 0.915 99 R CB -1.436 28.881 30.300 0.028 0.000 0.837 99 R HN 0.656 nan 8.270 nan 0.000 0.430 100 T N -1.538 113.054 114.554 0.064 0.000 2.738 100 T HA 0.456 4.813 4.350 0.013 0.000 0.298 100 T C -0.626 174.175 174.700 0.168 0.000 0.962 100 T CA -0.570 61.581 62.100 0.085 0.000 0.972 100 T CB 0.549 69.447 68.868 0.050 0.000 0.928 100 T HN 0.359 nan 8.240 nan 0.000 0.474 101 Y N 1.513 121.809 120.300 -0.005 0.000 2.357 101 Y HA 0.215 4.772 4.550 0.013 0.000 0.319 101 Y C -1.273 174.618 175.900 -0.015 0.000 1.225 101 Y CA -1.076 57.018 58.100 -0.009 0.000 1.095 101 Y CB 1.564 40.020 38.460 -0.006 0.000 1.302 101 Y HN 0.581 nan 8.280 nan 0.000 0.429 102 Q N 7.478 127.262 119.800 -0.027 0.000 2.421 102 Q HA 0.300 4.648 4.340 0.013 0.000 0.242 102 Q C -2.522 173.175 176.000 -0.505 0.000 1.024 102 Q CA -1.982 53.695 55.803 -0.209 0.000 0.891 102 Q CB 1.260 29.955 28.738 -0.071 0.000 1.222 102 Q HN 0.335 nan 8.270 nan 0.000 0.483 103 P HA 0.010 nan 4.420 nan 0.000 0.266 103 P C -0.579 176.529 177.300 -0.320 0.000 1.215 103 P CA -0.122 62.678 63.100 -0.501 0.000 0.763 103 P CB 0.498 31.986 31.700 -0.353 0.000 0.806 104 R N 4.125 124.461 120.500 -0.273 0.000 2.540 104 R HA 0.117 4.464 4.340 0.013 0.000 0.317 104 R C 0.114 176.289 176.300 -0.207 0.000 1.233 104 R CA 0.255 56.238 56.100 -0.194 0.000 1.003 104 R CB -0.680 29.542 30.300 -0.130 0.000 1.034 104 R HN 0.543 nan 8.270 nan 0.000 0.483 105 I N 2.898 123.312 120.570 -0.259 0.000 2.331 105 I HA 0.161 4.338 4.170 0.013 0.000 0.292 105 I C 0.136 175.984 176.117 -0.447 0.000 0.998 105 I CA -0.722 60.385 61.300 -0.322 0.000 1.267 105 I CB 1.815 39.599 38.000 -0.361 0.000 1.386 105 I HN 0.037 nan 8.210 nan 0.000 0.476 106 V N 7.452 127.171 119.914 -0.324 0.000 2.326 106 V HA 0.351 4.478 4.120 0.013 0.000 0.281 106 V C -0.100 175.909 176.094 -0.141 0.000 1.015 106 V CA -0.529 61.605 62.300 -0.277 0.000 0.823 106 V CB 0.678 32.431 31.823 -0.116 0.000 1.009 106 V HN 0.414 nan 8.190 nan 0.000 0.436 107 F N 3.568 123.548 119.950 0.049 0.000 2.410 107 F HA 0.607 5.142 4.527 0.012 0.000 0.334 107 F C 0.427 176.253 175.800 0.043 0.000 1.134 107 F CA -0.458 57.596 58.000 0.089 0.000 1.227 107 F CB 1.338 40.383 39.000 0.076 0.000 1.194 107 F HN 0.276 nan 8.300 nan 0.000 0.571 108 V N 1.214 121.257 119.914 0.215 0.000 3.130 108 V HA 0.237 4.365 4.120 0.013 0.000 0.310 108 V C -0.899 175.228 176.094 0.054 0.000 1.158 108 V CA -0.740 61.622 62.300 0.102 0.000 1.029 108 V CB 2.228 34.090 31.823 0.064 0.000 1.057 108 V HN 0.783 nan 8.190 nan 0.000 0.436 109 D N 2.018 122.438 120.400 0.035 0.000 2.344 109 D HA 0.296 4.943 4.640 0.013 0.000 0.244 109 D C 0.883 177.166 176.300 -0.030 0.000 1.134 109 D CA 0.399 54.392 54.000 -0.013 0.000 0.930 109 D CB 2.209 43.011 40.800 0.003 0.000 1.175 109 D HN 0.706 nan 8.370 nan 0.000 0.437 110 A N 2.960 125.698 122.820 -0.136 0.000 2.225 110 A HA -0.152 4.175 4.320 0.013 0.000 0.215 110 A C 1.132 178.768 177.584 0.086 0.000 1.164 110 A CA 0.951 52.919 52.037 -0.116 0.000 0.710 110 A CB -0.494 18.347 19.000 -0.264 0.000 0.780 110 A HN 0.690 nan 8.150 nan 0.000 0.473 111 Y N -1.000 119.302 120.300 0.002 0.000 2.557 111 Y HA 0.133 4.690 4.550 0.012 0.000 0.247 111 Y C -0.097 175.806 175.900 0.004 0.000 1.164 111 Y CA -0.789 57.312 58.100 0.003 0.000 1.218 111 Y CB 0.497 38.959 38.460 0.004 0.000 1.210 111 Y HN 0.277 nan 8.280 nan 0.000 0.529 112 N N 2.171 120.957 118.700 0.143 0.000 2.411 112 N HA -0.163 4.584 4.740 0.013 0.000 0.286 112 N C -0.280 175.277 175.510 0.078 0.000 1.382 112 N CA 0.882 53.982 53.050 0.084 0.000 0.630 112 N CB -0.669 37.858 38.487 0.067 0.000 0.904 112 N HN 0.579 nan 8.380 nan 0.000 0.516 113 K N -0.496 119.943 120.400 0.065 0.000 3.105 113 K HA 0.414 4.741 4.320 0.013 0.000 0.209 113 K C -2.106 174.520 176.600 0.043 0.000 1.828 113 K CA 0.944 57.264 56.287 0.055 0.000 1.382 113 K CB 0.902 33.442 32.500 0.067 0.000 2.153 113 K HN 0.498 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