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_B 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 2.014 123.239 121.223 0.004 0.000 2.298 2 L HA 0.613 4.960 4.340 0.011 0.000 0.284 2 L C -0.617 176.261 176.870 0.013 0.000 1.013 2 L CA -0.569 54.275 54.840 0.006 0.000 0.824 2 L CB 1.580 43.642 42.059 0.004 0.000 1.221 2 L HN 0.621 nan 8.230 nan 0.000 0.418 3 R N 1.122 121.635 120.500 0.021 0.000 2.604 3 R HA 0.455 4.802 4.340 0.011 0.000 0.287 3 R C -0.139 176.191 176.300 0.050 0.000 0.970 3 R CA -0.648 55.471 56.100 0.032 0.000 0.946 3 R CB 2.273 32.596 30.300 0.039 0.000 1.127 3 R HN 0.444 nan 8.270 nan 0.000 0.473 4 T N 2.392 116.979 114.554 0.056 0.000 2.799 4 T HA 0.592 4.948 4.350 0.011 0.000 0.286 4 T C -0.180 174.619 174.700 0.164 0.000 0.973 4 T CA -0.423 61.731 62.100 0.091 0.000 1.035 4 T CB 0.511 69.401 68.868 0.038 0.000 0.932 4 T HN 0.417 nan 8.240 nan 0.000 0.469 5 M N 3.786 123.525 119.600 0.232 0.000 2.569 5 M HA 0.365 4.851 4.480 0.011 0.000 0.279 5 M C -1.150 175.259 176.300 0.181 0.000 1.253 5 M CA -1.203 54.244 55.300 0.245 0.000 0.867 5 M CB 2.108 34.810 32.600 0.171 0.000 1.727 5 M HN 0.530 nan 8.290 nan 0.000 0.467 6 L N 3.528 124.761 121.223 0.016 0.000 2.698 6 L HA 0.044 4.390 4.340 0.011 0.000 0.272 6 L C 1.094 177.862 176.870 -0.169 0.000 1.154 6 L CA 1.100 55.787 54.840 -0.255 0.000 0.964 6 L CB -0.120 41.785 42.059 -0.257 0.000 1.272 6 L HN 0.766 nan 8.230 nan 0.000 0.483 7 K N 2.509 122.826 120.400 -0.139 0.000 2.244 7 K HA 0.131 4.458 4.320 0.011 0.000 0.200 7 K C 0.030 176.529 176.600 -0.168 0.000 1.052 7 K CA 0.841 57.081 56.287 -0.078 0.000 0.980 7 K CB 0.367 32.919 32.500 0.087 0.000 0.838 7 K HN 0.763 nan 8.250 nan 0.000 0.481 8 S N -0.269 115.330 115.700 -0.168 0.000 2.570 8 S HA 0.484 4.960 4.470 0.011 0.000 0.270 8 S C -1.437 173.069 174.600 -0.158 0.000 1.149 8 S CA -0.991 57.118 58.200 -0.152 0.000 0.837 8 S CB 2.284 65.430 63.200 -0.090 0.000 1.124 8 S HN 0.216 nan 8.310 nan 0.000 0.465 9 K N 1.446 121.768 120.400 -0.129 0.000 2.587 9 K HA 0.387 4.713 4.320 0.011 0.000 0.256 9 K C -1.984 174.590 176.600 -0.044 0.000 0.974 9 K CA -0.607 55.627 56.287 -0.089 0.000 0.855 9 K CB 1.209 33.648 32.500 -0.102 0.000 1.292 9 K HN 0.810 nan 8.250 nan 0.000 0.444 10 I N 4.631 125.199 120.570 -0.003 0.000 2.281 10 I HA 0.105 4.281 4.170 0.011 0.000 0.293 10 I C -0.246 175.932 176.117 0.101 0.000 1.085 10 I CA -0.773 60.544 61.300 0.028 0.000 1.257 10 I CB 0.307 38.315 38.000 0.013 0.000 1.430 10 I HN 0.565 nan 8.210 nan 0.000 0.489 11 H N 7.764 126.855 119.070 0.035 0.000 2.864 11 H HA 0.255 4.817 4.556 0.010 0.000 0.281 11 H C 0.130 175.508 175.328 0.084 0.000 1.093 11 H CA -0.123 55.978 56.048 0.089 0.000 1.453 11 H CB 0.220 30.108 29.762 0.210 0.000 1.462 11 H HN 0.433 nan 8.280 nan 0.000 0.480 12 R N 1.936 122.264 120.500 -0.287 0.000 3.418 12 R HA -0.143 4.203 4.340 0.011 0.000 0.274 12 R C -0.448 175.787 176.300 -0.108 0.000 1.108 12 R CA 0.622 56.556 56.100 -0.277 0.000 0.741 12 R CB -2.198 27.829 30.300 -0.455 0.000 1.223 12 R HN 0.605 nan 8.270 nan 0.000 0.434 13 A N 0.667 123.459 122.820 -0.045 0.000 2.351 13 A HA 0.499 4.825 4.320 0.011 0.000 0.257 13 A C 0.617 178.196 177.584 -0.007 0.000 1.087 13 A CA 0.162 52.193 52.037 -0.011 0.000 0.798 13 A CB 0.586 19.589 19.000 0.006 0.000 1.033 13 A HN 0.201 nan 8.150 nan 0.000 0.488 14 T N 1.434 115.995 114.554 0.012 0.000 2.799 14 T HA 0.383 4.739 4.350 0.011 0.000 0.286 14 T C 0.019 174.733 174.700 0.024 0.000 0.973 14 T CA -0.377 61.735 62.100 0.019 0.000 1.035 14 T CB 1.117 70.008 68.868 0.037 0.000 0.932 14 T HN 0.405 nan 8.240 nan 0.000 0.469 15 V N 5.207 125.134 119.914 0.022 0.000 2.400 15 V HA -0.007 4.119 4.120 0.011 0.000 0.263 15 V C 1.695 177.806 176.094 0.028 0.000 1.026 15 V CA 0.454 62.767 62.300 0.023 0.000 1.077 15 V CB -0.605 31.233 31.823 0.026 0.000 1.054 15 V HN 1.048 nan 8.190 nan 0.000 0.477 16 T N 4.034 118.602 114.554 0.023 0.000 2.545 16 T HA -0.152 4.205 4.350 0.011 0.000 0.261 16 T C 0.907 175.619 174.700 0.020 0.000 1.097 16 T CA 1.943 64.054 62.100 0.019 0.000 1.189 16 T CB -0.015 68.861 68.868 0.014 0.000 0.863 16 T HN 0.918 nan 8.240 nan 0.000 0.405 17 C N -0.134 119.178 119.300 0.021 0.000 3.017 17 C HA 0.957 5.423 4.460 0.011 0.000 0.380 17 C C -1.123 173.888 174.990 0.036 0.000 1.583 17 C CA -0.568 58.465 59.018 0.025 0.000 1.616 17 C CB 1.032 28.785 27.740 0.020 0.000 2.145 17 C HN 0.805 nan 8.230 nan 0.000 0.466 18 A N 1.186 124.032 122.820 0.043 0.000 2.572 18 A HA 0.608 4.934 4.320 0.011 0.000 0.303 18 A C -1.921 175.703 177.584 0.066 0.000 1.059 18 A CA 0.175 52.247 52.037 0.058 0.000 0.788 18 A CB 0.882 19.929 19.000 0.079 0.000 1.282 18 A HN 1.184 nan 8.150 nan 0.000 0.397 19 D N 2.120 122.568 120.400 0.081 0.000 2.855 19 D HA 0.452 5.098 4.640 0.011 0.000 0.241 19 D C 0.546 176.928 176.300 0.136 0.000 1.277 19 D CA -0.565 53.496 54.000 0.102 0.000 0.918 19 D CB 1.482 42.345 40.800 0.104 0.000 1.462 19 D HN 0.283 nan 8.370 nan 0.000 0.559 20 L N 3.507 124.826 121.223 0.159 0.000 2.017 20 L HA 0.090 4.436 4.340 0.011 0.000 0.208 20 L C 0.298 177.307 176.870 0.232 0.000 1.073 20 L CA 1.946 56.911 54.840 0.209 0.000 0.745 20 L CB -0.966 41.234 42.059 0.235 0.000 0.894 20 L HN 0.565 nan 8.230 nan 0.000 0.432 21 H N -2.324 116.809 119.070 0.105 0.000 2.505 21 H HA 0.360 4.921 4.556 0.010 0.000 0.355 21 H C -1.058 174.392 175.328 0.204 0.000 1.179 21 H CA -0.199 55.924 56.048 0.126 0.000 1.343 21 H CB 0.233 30.063 29.762 0.114 0.000 1.501 21 H HN 0.091 nan 8.280 nan 0.000 0.569 22 Y N -0.485 119.859 120.300 0.073 0.000 2.557 22 Y HA -0.233 4.323 4.550 0.010 0.000 0.028 22 Y C -1.237 174.687 175.900 0.040 0.000 1.751 22 Y CA 0.096 58.229 58.100 0.055 0.000 1.382 22 Y CB -0.741 37.763 38.460 0.074 0.000 2.030 22 Y HN 0.397 nan 8.280 nan 0.000 0.262 23 V N 4.411 124.155 119.914 -0.284 0.000 2.732 23 V HA 0.845 4.971 4.120 0.011 0.000 0.310 23 V C 0.735 176.819 176.094 -0.017 0.000 1.053 23 V CA 0.219 62.463 62.300 -0.094 0.000 0.957 23 V CB 1.819 33.600 31.823 -0.069 0.000 1.018 23 V HN 1.283 nan 8.190 nan 0.000 0.452 24 G N 1.136 109.952 108.800 0.026 0.000 4.983 24 G HA2 0.361 4.327 3.960 0.011 0.000 0.209 24 G HA3 0.361 4.327 3.960 0.011 0.000 0.209 24 G C 0.389 175.134 174.900 -0.259 0.000 0.863 24 G CA 1.038 46.149 45.100 0.017 0.000 0.793 24 G HN 1.288 nan 8.290 nan 0.000 0.341 25 S N -1.128 114.354 115.700 -0.363 0.000 4.155 25 S HA -0.362 4.114 4.470 0.011 0.000 0.538 25 S C 0.442 174.883 174.600 -0.265 0.000 1.768 25 S CA 1.492 59.414 58.200 -0.464 0.000 4.139 25 S CB -1.332 61.215 63.200 -1.087 0.000 0.908 25 S HN 1.330 nan 8.310 nan 0.000 0.461 26 V N 3.001 122.743 119.914 -0.287 0.000 2.407 26 V HA 0.661 4.788 4.120 0.011 0.000 0.291 26 V C 0.358 176.390 176.094 -0.103 0.000 1.018 26 V CA -0.091 62.124 62.300 -0.142 0.000 0.842 26 V CB 1.141 32.899 31.823 -0.108 0.000 0.996 26 V HN 1.124 nan 8.190 nan 0.000 0.426 27 T N 3.753 118.278 114.554 -0.049 0.000 2.738 27 T HA 0.748 5.104 4.350 0.011 0.000 0.298 27 T C -0.411 174.286 174.700 -0.004 0.000 0.962 27 T CA -0.332 61.761 62.100 -0.013 0.000 0.972 27 T CB 0.382 69.257 68.868 0.011 0.000 0.928 27 T HN 0.373 nan 8.240 nan 0.000 0.474 28 I N 2.440 123.010 120.570 0.000 0.000 2.498 28 I HA 0.306 4.482 4.170 0.011 0.000 0.301 28 I C 0.609 176.733 176.117 0.011 0.000 0.984 28 I CA -1.175 60.128 61.300 0.005 0.000 1.204 28 I CB 1.299 39.300 38.000 0.002 0.000 1.362 28 I HN 0.620 nan 8.210 nan 0.000 0.471 29 D N 3.887 124.294 120.400 0.012 0.000 2.531 29 D HA -0.016 4.631 4.640 0.011 0.000 0.239 29 D C 1.049 177.357 176.300 0.013 0.000 1.144 29 D CA 0.363 54.371 54.000 0.014 0.000 0.869 29 D CB 1.442 42.252 40.800 0.016 0.000 1.160 29 D HN 0.711 nan 8.370 nan 0.000 0.484 30 A N 5.275 128.103 122.820 0.014 0.000 1.896 30 A HA -0.284 4.043 4.320 0.011 0.000 0.220 30 A C 1.796 179.386 177.584 0.011 0.000 1.206 30 A CA 2.011 54.057 52.037 0.014 0.000 0.647 30 A CB -0.386 18.622 19.000 0.014 0.000 0.828 30 A HN 0.769 nan 8.150 nan 0.000 0.455 31 D N -0.217 120.189 120.400 0.011 0.000 2.133 31 D HA -0.163 4.483 4.640 0.011 0.000 0.195 31 D C 1.959 178.262 176.300 0.004 0.000 0.997 31 D CA 1.479 55.484 54.000 0.008 0.000 0.840 31 D CB -0.304 40.503 40.800 0.011 0.000 0.947 31 D HN 0.518 nan 8.370 nan 0.000 0.452 32 L N 0.154 121.381 121.223 0.006 0.000 2.093 32 L HA -0.110 4.237 4.340 0.011 0.000 0.208 32 L C 2.695 179.563 176.870 -0.004 0.000 1.085 32 L CA 0.720 55.560 54.840 0.001 0.000 0.755 32 L CB -0.298 41.765 42.059 0.006 0.000 0.904 32 L HN 0.011 nan 8.230 nan 0.000 0.435 33 M N -0.641 118.960 119.600 0.002 0.000 2.229 33 M HA -0.178 4.308 4.480 0.011 0.000 0.264 33 M C 1.623 177.923 176.300 0.001 0.000 1.063 33 M CA 1.415 56.718 55.300 0.004 0.000 1.114 33 M CB -0.401 32.207 32.600 0.012 0.000 1.387 33 M HN 0.253 nan 8.290 nan 0.000 0.420 34 D N 0.589 120.989 120.400 0.001 0.000 2.120 34 D HA -0.016 4.630 4.640 0.011 0.000 0.202 34 D C 2.061 178.355 176.300 -0.010 0.000 0.972 34 D CA 1.382 55.382 54.000 -0.000 0.000 0.837 34 D CB -0.225 40.576 40.800 0.002 0.000 0.989 34 D HN 0.285 nan 8.370 nan 0.000 0.469 35 A N 1.515 124.326 122.820 -0.015 0.000 1.865 35 A HA -0.077 4.249 4.320 0.011 0.000 0.217 35 A C 2.200 179.756 177.584 -0.046 0.000 1.191 35 A CA 2.255 54.274 52.037 -0.030 0.000 0.623 35 A CB -0.630 18.352 19.000 -0.029 0.000 0.826 35 A HN 0.249 nan 8.150 nan 0.000 0.444 36 A N -1.057 121.738 122.820 -0.042 0.000 2.278 36 A HA 0.346 4.672 4.320 0.011 0.000 0.212 36 A C 0.542 178.104 177.584 -0.038 0.000 1.213 36 A CA 0.869 52.873 52.037 -0.054 0.000 0.840 36 A CB -0.690 18.282 19.000 -0.047 0.000 0.866 36 A HN 0.785 nan 8.150 nan 0.000 0.489 37 D N -0.977 119.411 120.400 -0.021 0.000 3.617 37 D HA -0.141 4.505 4.640 0.011 0.000 0.226 37 D C -0.719 175.583 176.300 0.003 0.000 1.125 37 D CA 0.871 54.868 54.000 -0.004 0.000 1.083 37 D CB -1.275 39.526 40.800 0.002 0.000 0.833 37 D HN 0.376 nan 8.370 nan 0.000 0.399 38 L N 2.750 123.979 121.223 0.010 0.000 2.445 38 L HA 0.547 4.894 4.340 0.011 0.000 0.262 38 L C -0.227 176.659 176.870 0.026 0.000 0.974 38 L CA -1.131 53.720 54.840 0.019 0.000 0.822 38 L CB 1.745 43.813 42.059 0.014 0.000 1.339 38 L HN 0.210 nan 8.230 nan 0.000 0.409 39 L N 1.515 122.759 121.223 0.035 0.000 2.317 39 L HA 0.406 4.752 4.340 0.011 0.000 0.281 39 L C 0.312 177.213 176.870 0.051 0.000 1.024 39 L CA -0.590 54.273 54.840 0.038 0.000 0.810 39 L CB 1.708 43.788 42.059 0.035 0.000 1.240 39 L HN 0.637 nan 8.230 nan 0.000 0.427 40 E N 2.875 123.106 120.200 0.052 0.000 2.614 40 E HA 0.198 4.555 4.350 0.011 0.000 0.245 40 E C 0.288 176.940 176.600 0.086 0.000 1.039 40 E CA 0.642 57.085 56.400 0.073 0.000 0.948 40 E CB 0.145 29.883 29.700 0.063 0.000 0.937 40 E HN 0.808 nan 8.360 nan 0.000 0.498 41 G N 4.050 112.933 108.800 0.138 0.000 2.897 41 G HA2 -0.188 3.778 3.960 0.011 0.000 0.436 41 G HA3 -0.188 3.778 3.960 0.011 0.000 0.436 41 G C -0.633 174.331 174.900 0.107 0.000 1.079 41 G CA 0.030 45.212 45.100 0.137 0.000 1.090 41 G HN 0.592 nan 8.290 nan 0.000 0.480 42 E N 0.908 121.194 120.200 0.144 0.000 2.451 42 E HA 0.219 4.575 4.350 0.011 0.000 0.295 42 E C -0.058 176.615 176.600 0.122 0.000 0.966 42 E CA -0.671 55.791 56.400 0.103 0.000 0.808 42 E CB 1.058 30.804 29.700 0.076 0.000 1.242 42 E HN 0.535 nan 8.360 nan 0.000 0.412 43 Q N 2.505 122.371 119.800 0.110 0.000 2.239 43 Q HA 0.142 4.489 4.340 0.011 0.000 0.286 43 Q C -0.965 175.096 176.000 0.103 0.000 1.102 43 Q CA 0.365 56.235 55.803 0.111 0.000 0.936 43 Q CB 0.573 29.369 28.738 0.096 0.000 1.127 43 Q HN 0.232 nan 8.270 nan 0.000 0.380 44 V N 3.535 123.499 119.914 0.084 0.000 2.769 44 V HA 0.414 4.541 4.120 0.011 0.000 0.312 44 V C -0.056 176.078 176.094 0.068 0.000 1.061 44 V CA -0.782 61.558 62.300 0.066 0.000 0.931 44 V CB 2.394 34.234 31.823 0.028 0.000 1.010 44 V HN 0.737 nan 8.190 nan 0.000 0.433 45 T N 4.856 119.463 114.554 0.088 0.000 2.895 45 T HA 0.719 5.076 4.350 0.011 0.000 0.283 45 T C -0.494 174.237 174.700 0.053 0.000 1.014 45 T CA -0.210 61.944 62.100 0.090 0.000 1.037 45 T CB 1.057 70.029 68.868 0.172 0.000 1.006 45 T HN 0.396 nan 8.240 nan 0.000 0.468 46 I N 2.628 123.219 120.570 0.035 0.000 2.545 46 I HA 0.542 4.718 4.170 0.011 0.000 0.292 46 I C -0.696 175.434 176.117 0.020 0.000 1.040 46 I CA -1.266 60.045 61.300 0.018 0.000 1.068 46 I CB 2.131 40.127 38.000 -0.006 0.000 1.251 46 I HN 0.356 nan 8.210 nan 0.000 0.424 47 V N 1.304 121.232 119.914 0.023 0.000 2.525 47 V HA 0.501 4.628 4.120 0.011 0.000 0.299 47 V C -0.830 175.272 176.094 0.013 0.000 1.034 47 V CA -0.541 61.773 62.300 0.023 0.000 0.863 47 V CB 1.842 33.690 31.823 0.041 0.000 0.999 47 V HN 0.700 nan 8.190 nan 0.000 0.423 48 D N 3.857 124.259 120.400 0.003 0.000 2.347 48 D HA 0.348 4.994 4.640 0.011 0.000 0.235 48 D C 0.887 177.192 176.300 0.008 0.000 1.149 48 D CA -0.238 53.761 54.000 -0.002 0.000 0.850 48 D CB 1.679 42.469 40.800 -0.017 0.000 1.061 48 D HN 0.526 nan 8.370 nan 0.000 0.487 49 I N 3.397 123.972 120.570 0.008 0.000 2.361 49 I HA -0.231 3.945 4.170 0.011 0.000 0.251 49 I C 1.614 177.739 176.117 0.013 0.000 1.133 49 I CA 1.207 62.513 61.300 0.010 0.000 1.413 49 I CB -0.179 37.821 38.000 -0.000 0.000 1.073 49 I HN 0.385 nan 8.210 nan 0.000 0.424 50 D N 0.146 120.556 120.400 0.016 0.000 2.224 50 D HA -0.112 4.534 4.640 0.011 0.000 0.205 50 D C 1.000 177.319 176.300 0.031 0.000 0.965 50 D CA 1.090 55.105 54.000 0.024 0.000 0.852 50 D CB -0.214 40.607 40.800 0.034 0.000 0.947 50 D HN 0.542 nan 8.370 nan 0.000 0.494 51 N N -1.787 116.931 118.700 0.030 0.000 2.390 51 N HA 0.153 4.899 4.740 0.011 0.000 0.259 51 N C 0.866 176.390 175.510 0.022 0.000 1.395 51 N CA -0.006 53.064 53.050 0.033 0.000 0.852 51 N CB 0.267 38.787 38.487 0.055 0.000 1.371 51 N HN -0.016 nan 8.380 nan 0.000 0.491 52 G N -0.397 108.413 108.800 0.018 0.000 2.337 52 G HA2 -0.216 3.750 3.960 0.011 0.000 0.290 52 G HA3 -0.216 3.750 3.960 0.011 0.000 0.290 52 G C 0.507 175.414 174.900 0.011 0.000 1.003 52 G CA 0.491 45.600 45.100 0.016 0.000 0.825 52 G HN 0.930 nan 8.290 nan 0.000 0.509 53 A N -0.597 122.224 122.820 0.001 0.000 2.346 53 A HA 0.807 5.134 4.320 0.011 0.000 0.252 53 A C 0.792 178.373 177.584 -0.003 0.000 1.089 53 A CA 0.074 52.106 52.037 -0.008 0.000 0.797 53 A CB 0.510 19.489 19.000 -0.034 0.000 1.047 53 A HN 0.628 nan 8.150 nan 0.000 0.494 54 R N 0.340 120.838 120.500 -0.004 0.000 2.512 54 R HA 0.528 4.875 4.340 0.011 0.000 0.291 54 R C -1.684 174.615 176.300 -0.001 0.000 1.097 54 R CA -0.294 55.808 56.100 0.005 0.000 0.940 54 R CB 1.417 31.725 30.300 0.012 0.000 1.198 54 R HN 0.656 nan 8.270 nan 0.000 0.429 55 L N 1.793 123.016 121.223 0.001 0.000 2.309 55 L HA 0.768 5.114 4.340 0.011 0.000 0.261 55 L C -0.683 176.194 176.870 0.011 0.000 1.021 55 L CA -1.419 53.419 54.840 -0.003 0.000 0.823 55 L CB 2.533 44.581 42.059 -0.018 0.000 1.366 55 L HN 0.201 nan 8.230 nan 0.000 0.423 56 V N 0.213 120.134 119.914 0.011 0.000 2.482 56 V HA 0.687 4.814 4.120 0.011 0.000 0.295 56 V C -0.287 175.826 176.094 0.033 0.000 1.026 56 V CA -0.223 62.094 62.300 0.028 0.000 0.856 56 V CB 1.683 33.522 31.823 0.027 0.000 1.001 56 V HN 0.917 nan 8.190 nan 0.000 0.424 57 T N 3.353 117.928 114.554 0.036 0.000 2.671 57 T HA 0.631 4.988 4.350 0.011 0.000 0.300 57 T C -1.388 173.364 174.700 0.086 0.000 1.238 57 T CA -0.412 61.718 62.100 0.051 0.000 1.020 57 T CB 1.486 70.314 68.868 -0.066 0.000 1.503 57 T HN 0.619 nan 8.240 nan 0.000 0.497 58 Y N 0.597 120.902 120.300 0.009 0.000 2.334 58 Y HA 0.845 5.402 4.550 0.011 0.000 0.325 58 Y C -0.091 175.818 175.900 0.015 0.000 1.308 58 Y CA -1.260 56.847 58.100 0.012 0.000 1.389 58 Y CB 0.258 38.722 38.460 0.006 0.000 1.328 58 Y HN 0.724 nan 8.280 nan 0.000 0.532 59 A N 2.429 125.294 122.820 0.075 0.000 2.337 59 A HA 0.736 5.063 4.320 0.011 0.000 0.329 59 A C -1.016 176.604 177.584 0.059 0.000 1.146 59 A CA -0.906 51.126 52.037 -0.010 0.000 0.800 59 A CB 0.403 19.414 19.000 0.018 0.000 1.220 59 A HN 0.770 nan 8.150 nan 0.000 0.472 60 I N 1.874 122.448 120.570 0.007 0.000 2.406 60 I HA 0.221 4.397 4.170 0.011 0.000 0.290 60 I C -0.028 176.113 176.117 0.040 0.000 0.999 60 I CA -0.454 60.881 61.300 0.059 0.000 1.124 60 I CB 2.167 40.203 38.000 0.060 0.000 1.289 60 I HN 0.624 nan 8.210 nan 0.000 0.441 61 T N 5.232 119.817 114.554 0.050 0.000 2.793 61 T HA 0.221 4.577 4.350 0.011 0.000 0.289 61 T C 0.563 175.283 174.700 0.033 0.000 0.956 61 T CA -0.288 61.834 62.100 0.037 0.000 1.177 61 T CB 0.599 69.489 68.868 0.037 0.000 0.897 61 T HN 0.809 nan 8.240 nan 0.000 0.533 62 G N 1.990 110.805 108.800 0.025 0.000 2.613 62 G HA2 0.483 4.450 3.960 0.011 0.000 0.303 62 G HA3 0.483 4.450 3.960 0.011 0.000 0.303 62 G C -0.496 174.415 174.900 0.018 0.000 1.312 62 G CA -0.753 44.360 45.100 0.022 0.000 1.036 62 G HN 0.711 nan 8.290 nan 0.000 0.513 63 E N -0.522 119.687 120.200 0.015 0.000 2.390 63 E HA 0.172 4.529 4.350 0.011 0.000 0.261 63 E C 0.366 176.973 176.600 0.011 0.000 1.076 63 E CA -0.205 56.201 56.400 0.011 0.000 0.905 63 E CB 0.602 30.306 29.700 0.007 0.000 0.984 63 E HN 0.264 nan 8.360 nan 0.000 0.427 64 R N 1.169 121.675 120.500 0.010 0.000 2.641 64 R HA 0.145 4.491 4.340 0.011 0.000 0.269 64 R C 1.141 177.447 176.300 0.010 0.000 1.074 64 R CA 0.734 56.840 56.100 0.011 0.000 1.133 64 R CB 0.428 30.734 30.300 0.010 0.000 1.029 64 R HN 0.916 nan 8.270 nan 0.000 0.488 65 G N 0.528 109.337 108.800 0.014 0.000 2.413 65 G HA2 -0.430 3.536 3.960 0.011 0.000 0.259 65 G HA3 -0.430 3.536 3.960 0.011 0.000 0.259 65 G C 1.041 175.947 174.900 0.011 0.000 1.003 65 G CA 1.221 46.331 45.100 0.016 0.000 0.629 65 G HN 0.711 nan 8.290 nan 0.000 0.548 66 S N 0.508 116.211 115.700 0.005 0.000 2.528 66 S HA 0.264 4.741 4.470 0.011 0.000 0.244 66 S C 2.356 176.957 174.600 0.002 0.000 0.982 66 S CA 1.281 59.480 58.200 -0.002 0.000 0.953 66 S CB -0.680 62.519 63.200 -0.001 0.000 0.754 66 S HN 2.399 nan 8.310 nan 0.000 0.529 67 G N 0.701 109.510 108.800 0.016 0.000 2.296 67 G HA2 -0.254 3.712 3.960 0.011 0.000 0.282 67 G HA3 -0.254 3.712 3.960 0.011 0.000 0.282 67 G C 0.086 174.998 174.900 0.020 0.000 1.014 67 G CA 0.299 45.415 45.100 0.027 0.000 0.812 67 G HN 0.677 nan 8.290 nan 0.000 0.508 68 V N 0.204 120.126 119.914 0.013 0.000 2.655 68 V HA 0.435 4.561 4.120 0.011 0.000 0.300 68 V C 0.997 177.098 176.094 0.012 0.000 1.044 68 V CA 0.640 62.947 62.300 0.011 0.000 1.095 68 V CB 1.334 33.163 31.823 0.010 0.000 0.952 68 V HN 0.347 nan 8.190 nan 0.000 0.485 69 I N 4.187 124.764 120.570 0.011 0.000 2.700 69 I HA 0.364 4.541 4.170 0.011 0.000 0.272 69 I C 0.333 176.454 176.117 0.006 0.000 1.293 69 I CA -0.050 61.255 61.300 0.007 0.000 0.989 69 I CB 1.263 39.269 38.000 0.010 0.000 1.301 69 I HN 0.728 nan 8.210 nan 0.000 0.525 70 G N 5.058 113.859 108.800 0.003 0.000 2.400 70 G HA2 0.814 4.780 3.960 0.011 0.000 0.333 70 G HA3 0.814 4.780 3.960 0.011 0.000 0.333 70 G C -0.770 174.124 174.900 -0.009 0.000 1.143 70 G CA -0.490 44.614 45.100 0.006 0.000 0.914 70 G HN 0.350 nan 8.290 nan 0.000 0.480 71 I N 1.517 122.087 120.570 -0.001 0.000 2.359 71 I HA 0.187 4.364 4.170 0.011 0.000 0.284 71 I C -0.834 175.289 176.117 0.009 0.000 1.018 71 I CA -0.782 60.509 61.300 -0.015 0.000 1.173 71 I CB 1.411 39.404 38.000 -0.012 0.000 1.326 71 I HN 0.264 nan 8.210 nan 0.000 0.462 72 N N 5.415 124.111 118.700 -0.008 0.000 2.426 72 N HA 0.580 5.326 4.740 0.011 0.000 0.257 72 N C 0.167 175.691 175.510 0.024 0.000 1.002 72 N CA -0.141 52.927 53.050 0.032 0.000 0.942 72 N CB 1.599 40.115 38.487 0.049 0.000 1.112 72 N HN 0.835 nan 8.380 nan 0.000 0.499 73 G N 1.363 110.201 108.800 0.063 0.000 3.116 73 G HA2 0.211 4.178 3.960 0.011 0.000 0.685 73 G HA3 0.211 4.178 3.960 0.011 0.000 0.685 73 G C 0.833 175.757 174.900 0.041 0.000 1.327 73 G CA -0.031 45.102 45.100 0.055 0.000 1.107 73 G HN 1.364 nan 8.290 nan 0.000 0.591 74 A N 1.188 124.049 122.820 0.068 0.000 1.282 74 A HA 0.019 4.345 4.320 0.011 0.000 0.226 74 A C 2.824 180.418 177.584 0.016 0.000 0.465 74 A CA 3.413 55.429 52.037 -0.035 0.000 1.095 74 A CB -1.760 17.196 19.000 -0.074 0.000 1.470 74 A HN 2.892 nan 8.150 nan 0.000 0.723 75 A N -0.327 122.500 122.820 0.011 0.000 2.225 75 A HA 0.375 4.701 4.320 0.011 0.000 0.215 75 A C 2.344 179.955 177.584 0.044 0.000 1.164 75 A CA 1.813 53.852 52.037 0.002 0.000 0.710 75 A CB -1.063 17.918 19.000 -0.030 0.000 0.780 75 A HN 2.247 nan 8.150 nan 0.000 0.473 76 A N -0.667 122.237 122.820 0.139 0.000 2.070 76 A HA -0.030 4.296 4.320 0.011 0.000 0.220 76 A C 1.260 178.958 177.584 0.190 0.000 1.159 76 A CA 0.673 52.805 52.037 0.158 0.000 0.656 76 A CB -0.557 18.555 19.000 0.187 0.000 0.800 76 A HN 0.757 nan 8.150 nan 0.000 0.453 77 H N -2.454 116.634 119.070 0.030 0.000 2.417 77 H HA 0.437 4.997 4.556 0.007 0.000 0.325 77 H C 1.169 176.419 175.328 -0.130 0.000 1.549 77 H CA -0.553 55.538 56.048 0.072 0.000 1.476 77 H CB 0.398 30.197 29.762 0.062 0.000 1.732 77 H HN 0.102 nan 8.280 nan 0.000 0.695 78 L N -1.604 119.636 121.223 0.027 0.000 3.437 78 L HA -0.350 3.997 4.340 0.011 0.000 0.069 78 L C 0.178 176.803 176.870 -0.408 0.000 4.438 78 L CA 1.624 56.394 54.840 -0.117 0.000 0.479 78 L CB -1.536 40.492 42.059 -0.052 0.000 3.549 78 L HN 0.271 nan 8.230 nan 0.000 0.729 79 V N 0.203 119.852 119.914 -0.443 0.000 2.472 79 V HA 0.575 4.701 4.120 0.011 0.000 0.290 79 V C -0.087 175.658 176.094 -0.582 0.000 1.037 79 V CA -0.606 61.441 62.300 -0.421 0.000 0.908 79 V CB 1.492 33.216 31.823 -0.164 0.000 0.985 79 V HN 0.238 nan 8.190 nan 0.000 0.454 80 H N 2.509 121.590 119.070 0.019 0.000 2.941 80 H HA 0.512 5.072 4.556 0.007 0.000 0.344 80 H C -2.741 172.593 175.328 0.009 0.000 1.235 80 H CA -2.239 53.816 56.048 0.012 0.000 1.149 80 H CB 1.972 31.738 29.762 0.006 0.000 1.885 80 H HN 0.327 nan 8.280 nan 0.000 0.558 81 P HA 0.088 nan 4.420 nan 0.000 0.272 81 P C 0.819 178.162 177.300 0.072 0.000 1.230 81 P CA 1.204 64.353 63.100 0.080 0.000 0.788 81 P CB 0.355 32.089 31.700 0.058 0.000 0.949 82 G N 0.364 109.193 108.800 0.049 0.000 2.168 82 G HA2 -0.220 3.746 3.960 0.011 0.000 0.263 82 G HA3 -0.220 3.746 3.960 0.011 0.000 0.263 82 G C -0.417 174.508 174.900 0.041 0.000 0.977 82 G CA -0.003 45.122 45.100 0.041 0.000 0.659 82 G HN 0.525 nan 8.290 nan 0.000 0.533 83 D N 0.276 120.704 120.400 0.046 0.000 2.249 83 D HA 0.533 5.179 4.640 0.011 0.000 0.246 83 D C 0.777 177.086 176.300 0.015 0.000 1.114 83 D CA -0.317 53.704 54.000 0.036 0.000 0.854 83 D CB 1.073 41.898 40.800 0.041 0.000 1.132 83 D HN 0.244 nan 8.370 nan 0.000 0.461 84 L N 2.931 124.156 121.223 0.004 0.000 2.315 84 L HA 0.341 4.687 4.340 0.011 0.000 0.283 84 L C 0.283 177.144 176.870 -0.014 0.000 1.089 84 L CA -0.547 54.284 54.840 -0.015 0.000 0.833 84 L CB 0.152 42.193 42.059 -0.030 0.000 1.170 84 L HN 0.209 nan 8.230 nan 0.000 0.442 85 V N 1.620 121.525 119.914 -0.015 0.000 3.181 85 V HA 0.674 4.801 4.120 0.011 0.000 0.314 85 V C -0.356 175.736 176.094 -0.004 0.000 1.173 85 V CA -0.928 61.368 62.300 -0.007 0.000 1.052 85 V CB 2.430 34.249 31.823 -0.006 0.000 1.123 85 V HN 0.512 nan 8.190 nan 0.000 0.454 86 I N 0.901 121.481 120.570 0.017 0.000 2.647 86 I HA 0.528 4.705 4.170 0.011 0.000 0.295 86 I C -1.012 175.124 176.117 0.033 0.000 1.078 86 I CA -0.540 60.785 61.300 0.041 0.000 1.048 86 I CB 2.129 40.177 38.000 0.080 0.000 1.239 86 I HN 0.450 nan 8.210 nan 0.000 0.421 87 L N 6.396 127.636 121.223 0.028 0.000 2.329 87 L HA 0.674 5.021 4.340 0.011 0.000 0.279 87 L C -0.734 176.134 176.870 -0.003 0.000 1.014 87 L CA -0.631 54.217 54.840 0.013 0.000 0.814 87 L CB 1.730 43.791 42.059 0.004 0.000 1.257 87 L HN 0.418 nan 8.230 nan 0.000 0.424 88 I N 2.088 122.654 120.570 -0.006 0.000 2.619 88 I HA 0.647 4.823 4.170 0.011 0.000 0.292 88 I C -0.571 175.508 176.117 -0.063 0.000 1.100 88 I CA -0.637 60.615 61.300 -0.080 0.000 1.043 88 I CB 2.290 40.239 38.000 -0.086 0.000 1.239 88 I HN 0.646 nan 8.210 nan 0.000 0.420 89 A N 5.353 128.080 122.820 -0.154 0.000 2.375 89 A HA 0.745 5.071 4.320 0.011 0.000 0.291 89 A C -1.218 176.286 177.584 -0.134 0.000 1.160 89 A CA -0.365 51.643 52.037 -0.048 0.000 0.747 89 A CB 0.501 19.495 19.000 -0.010 0.000 1.170 89 A HN 0.589 nan 8.150 nan 0.000 0.458 90 Y N 1.372 121.689 120.300 0.028 0.000 2.576 90 Y HA 0.698 5.254 4.550 0.010 0.000 0.406 90 Y C 1.033 176.965 175.900 0.052 0.000 1.381 90 Y CA 0.055 58.177 58.100 0.037 0.000 1.763 90 Y CB 0.595 39.073 38.460 0.031 0.000 1.736 90 Y HN 1.156 nan 8.280 nan 0.000 0.634 91 A N -0.350 122.620 122.820 0.250 0.000 2.449 91 A HA 0.393 4.719 4.320 0.011 0.000 0.304 91 A C -0.531 177.129 177.584 0.127 0.000 1.004 91 A CA -0.504 51.625 52.037 0.153 0.000 0.871 91 A CB -0.696 18.385 19.000 0.135 0.000 1.092 91 A HN 0.780 nan 8.150 nan 0.000 0.364 92 T N 0.733 115.336 114.554 0.082 0.000 2.918 92 T HA 0.713 5.069 4.350 0.011 0.000 0.302 92 T C 0.277 174.999 174.700 0.036 0.000 1.045 92 T CA 0.059 62.192 62.100 0.056 0.000 1.114 92 T CB 0.182 69.069 68.868 0.032 0.000 0.965 92 T HN 0.815 nan 8.240 nan 0.000 0.540 93 M N 1.373 120.988 119.600 0.026 0.000 2.622 93 M HA 0.358 4.845 4.480 0.011 0.000 0.276 93 M C -1.056 175.239 176.300 -0.007 0.000 1.265 93 M CA -1.035 54.262 55.300 -0.005 0.000 0.850 93 M CB 2.156 34.743 32.600 -0.023 0.000 1.720 93 M HN 0.660 nan 8.290 nan 0.000 0.465 94 D N 0.797 121.183 120.400 -0.024 0.000 2.424 94 D HA 0.017 4.663 4.640 0.011 0.000 0.244 94 D C 0.617 176.910 176.300 -0.012 0.000 1.134 94 D CA 0.578 54.567 54.000 -0.018 0.000 0.881 94 D CB 0.914 41.699 40.800 -0.026 0.000 1.191 94 D HN 0.667 nan 8.370 nan 0.000 0.445 95 D N 2.553 122.951 120.400 -0.003 0.000 2.280 95 D HA -0.238 4.408 4.640 0.011 0.000 0.206 95 D C 1.560 177.860 176.300 0.001 0.000 0.988 95 D CA 1.717 55.720 54.000 0.004 0.000 0.886 95 D CB 0.087 40.890 40.800 0.005 0.000 0.914 95 D HN 0.434 nan 8.370 nan 0.000 0.473 96 A N 0.509 123.324 122.820 -0.009 0.000 1.832 96 A HA -0.143 4.183 4.320 0.011 0.000 0.214 96 A C 2.169 179.741 177.584 -0.021 0.000 1.204 96 A CA 1.337 53.366 52.037 -0.013 0.000 0.606 96 A CB -0.371 18.617 19.000 -0.020 0.000 0.849 96 A HN 0.149 nan 8.150 nan 0.000 0.445 97 R N 0.380 120.851 120.500 -0.049 0.000 2.117 97 R HA -0.136 4.211 4.340 0.011 0.000 0.243 97 R C 2.260 178.533 176.300 -0.045 0.000 1.143 97 R CA 1.469 57.511 56.100 -0.097 0.000 0.968 97 R CB -1.612 28.583 30.300 -0.175 0.000 0.863 97 R HN 0.501 nan 8.270 nan 0.000 0.444 98 A N 2.451 125.269 122.820 -0.004 0.000 1.884 98 A HA -0.260 4.066 4.320 0.011 0.000 0.219 98 A C 2.367 179.996 177.584 0.074 0.000 1.197 98 A CA 1.965 54.033 52.037 0.052 0.000 0.637 98 A CB -0.502 18.522 19.000 0.040 0.000 0.827 98 A HN 0.343 nan 8.150 nan 0.000 0.450 99 R N -0.293 120.235 120.500 0.046 0.000 2.113 99 R HA -0.092 4.254 4.340 0.011 0.000 0.231 99 R C 0.778 177.118 176.300 0.066 0.000 1.129 99 R CA 1.577 57.705 56.100 0.047 0.000 0.915 99 R CB -1.386 28.930 30.300 0.028 0.000 0.837 99 R HN 0.639 nan 8.270 nan 0.000 0.430 100 T N -1.595 112.998 114.554 0.065 0.000 2.738 100 T HA 0.450 4.807 4.350 0.011 0.000 0.298 100 T C -0.664 174.138 174.700 0.169 0.000 0.962 100 T CA -0.585 61.566 62.100 0.085 0.000 0.972 100 T CB 0.540 69.438 68.868 0.051 0.000 0.928 100 T HN 0.368 nan 8.240 nan 0.000 0.474 101 Y N 1.548 121.844 120.300 -0.007 0.000 2.357 101 Y HA 0.221 4.778 4.550 0.011 0.000 0.319 101 Y C -1.314 174.576 175.900 -0.017 0.000 1.225 101 Y CA -1.076 57.017 58.100 -0.011 0.000 1.095 101 Y CB 1.534 39.989 38.460 -0.009 0.000 1.302 101 Y HN 0.586 nan 8.280 nan 0.000 0.429 102 Q N 7.509 127.280 119.800 -0.047 0.000 2.390 102 Q HA 0.311 4.657 4.340 0.011 0.000 0.249 102 Q C -2.522 173.152 176.000 -0.544 0.000 0.996 102 Q CA -1.977 53.688 55.803 -0.230 0.000 0.899 102 Q CB 1.348 30.036 28.738 -0.084 0.000 1.216 102 Q HN 0.336 nan 8.270 nan 0.000 0.465 103 P HA 0.043 nan 4.420 nan 0.000 0.271 103 P C -0.615 176.487 177.300 -0.329 0.000 1.220 103 P CA -0.214 62.573 63.100 -0.522 0.000 0.768 103 P CB 0.573 32.053 31.700 -0.367 0.000 0.848 104 R N 3.919 124.252 120.500 -0.277 0.000 2.488 104 R HA 0.172 4.519 4.340 0.011 0.000 0.306 104 R C 0.038 176.214 176.300 -0.205 0.000 1.271 104 R CA 0.118 56.101 56.100 -0.195 0.000 1.022 104 R CB -0.644 29.579 30.300 -0.128 0.000 1.054 104 R HN 0.545 nan 8.270 nan 0.000 0.500 105 I N 2.932 123.348 120.570 -0.257 0.000 2.331 105 I HA 0.168 4.344 4.170 0.011 0.000 0.292 105 I C 0.117 175.978 176.117 -0.427 0.000 0.998 105 I CA -0.742 60.368 61.300 -0.317 0.000 1.267 105 I CB 1.821 39.599 38.000 -0.369 0.000 1.386 105 I HN 0.033 nan 8.210 nan 0.000 0.476 106 V N 7.460 127.189 119.914 -0.307 0.000 2.326 106 V HA 0.344 4.471 4.120 0.011 0.000 0.281 106 V C -0.057 175.970 176.094 -0.113 0.000 1.015 106 V CA -0.541 61.605 62.300 -0.257 0.000 0.823 106 V CB 0.599 32.358 31.823 -0.106 0.000 1.009 106 V HN 0.421 nan 8.190 nan 0.000 0.436 107 F N 3.439 123.421 119.950 0.053 0.000 2.410 107 F HA 0.565 5.098 4.527 0.010 0.000 0.334 107 F C 0.469 176.293 175.800 0.041 0.000 1.134 107 F CA -0.355 57.700 58.000 0.092 0.000 1.227 107 F CB 1.259 40.305 39.000 0.077 0.000 1.194 107 F HN 0.287 nan 8.300 nan 0.000 0.571 108 V N 1.186 121.226 119.914 0.210 0.000 3.130 108 V HA 0.252 4.379 4.120 0.011 0.000 0.310 108 V C -0.945 175.180 176.094 0.051 0.000 1.158 108 V CA -0.720 61.640 62.300 0.099 0.000 1.029 108 V CB 2.215 34.075 31.823 0.061 0.000 1.057 108 V HN 0.781 nan 8.190 nan 0.000 0.436 109 D N 1.942 122.361 120.400 0.032 0.000 2.329 109 D HA 0.330 4.976 4.640 0.011 0.000 0.246 109 D C 0.890 177.168 176.300 -0.037 0.000 1.111 109 D CA 0.357 54.347 54.000 -0.017 0.000 0.941 109 D CB 2.240 43.037 40.800 -0.006 0.000 1.169 109 D HN 0.714 nan 8.370 nan 0.000 0.441 110 A N 2.974 125.707 122.820 -0.145 0.000 2.234 110 A HA -0.167 4.160 4.320 0.011 0.000 0.216 110 A C 1.159 178.786 177.584 0.072 0.000 1.167 110 A CA 1.042 53.003 52.037 -0.127 0.000 0.698 110 A CB -0.542 18.295 19.000 -0.272 0.000 0.779 110 A HN 0.698 nan 8.150 nan 0.000 0.475 111 Y N -1.241 119.060 120.300 0.002 0.000 2.557 111 Y HA 0.130 4.686 4.550 0.010 0.000 0.247 111 Y C -0.061 175.841 175.900 0.004 0.000 1.164 111 Y CA -0.700 57.401 58.100 0.002 0.000 1.218 111 Y CB 0.547 39.010 38.460 0.004 0.000 1.210 111 Y HN 0.287 nan 8.280 nan 0.000 0.529 112 N N 2.066 120.849 118.700 0.139 0.000 2.469 112 N HA -0.158 4.588 4.740 0.011 0.000 0.283 112 N C -0.287 175.269 175.510 0.076 0.000 1.326 112 N CA 0.846 53.946 53.050 0.083 0.000 0.646 112 N CB -0.798 37.729 38.487 0.067 0.000 0.894 112 N HN 0.568 nan 8.380 nan 0.000 0.533 113 K N -0.546 119.893 120.400 0.064 0.000 3.010 113 K HA 0.425 4.752 4.320 0.011 0.000 0.205 113 K C -2.051 174.575 176.600 0.043 0.000 1.704 113 K CA 0.971 57.291 56.287 0.055 0.000 1.297 113 K CB 0.920 33.460 32.500 0.066 0.000 2.032 113 K HN 0.485 nan 8.250 nan 0.000 0.573 114 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