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 2pn0_1_A DATA FIRST_RESID 4 DATA SEQUENCE KPKIXISSLD AERLEILLET LSQNAFPGRD DLEAELARAE VVDPEEIPPT DATA SEQUENCE VVTXNSTVRF RVESSAEEFX LTLVYPKDVD TSGEKISILA PVGSALLGLA DATA SEQUENCE QGDEIEWPKP GGGVLRVRIV EVTY 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.605 176.600 0.009 0.000 0.988 4 K CA 0.000 56.292 56.287 0.009 0.000 0.838 4 K CB 0.000 32.505 32.500 0.008 0.000 1.064 5 P HA 0.258 nan 4.420 nan 0.000 0.282 5 P C -1.302 176.004 177.300 0.011 0.000 1.274 5 P CA -0.009 63.096 63.100 0.009 0.000 0.770 5 P CB 1.027 32.733 31.700 0.010 0.000 0.867 6 K N 3.222 123.628 120.400 0.009 0.000 2.382 6 K HA 0.204 4.524 4.320 -0.001 0.000 0.275 6 K C 1.068 177.674 176.600 0.011 0.000 1.009 6 K CA -0.439 55.854 56.287 0.010 0.000 0.970 6 K CB 0.457 32.962 32.500 0.009 0.000 0.934 6 K HN 0.517 nan 8.250 nan 0.000 0.479 10 S N 0.968 116.668 115.700 -0.000 0.000 2.603 10 S HA 0.436 4.905 4.470 -0.001 0.000 0.268 10 S C 0.901 175.508 174.600 0.012 0.000 1.317 10 S CA 0.232 58.430 58.200 -0.005 0.000 1.012 10 S CB 1.224 64.413 63.200 -0.018 0.000 0.926 10 S HN 0.753 nan 8.310 nan 0.000 0.539 11 S N 1.303 117.007 115.700 0.006 0.000 2.370 11 S HA -0.140 4.330 4.470 -0.001 0.000 0.226 11 S C 1.722 176.335 174.600 0.021 0.000 1.033 11 S CA 1.211 59.418 58.200 0.012 0.000 1.011 11 S CB -0.857 62.345 63.200 0.004 0.000 0.852 11 S HN 0.668 nan 8.310 nan 0.000 0.457 12 L N 2.746 123.982 121.223 0.021 0.000 1.989 12 L HA -0.149 4.191 4.340 -0.001 0.000 0.211 12 L C 1.640 178.548 176.870 0.063 0.000 1.071 12 L CA 1.966 56.824 54.840 0.030 0.000 0.749 12 L CB -1.043 41.033 42.059 0.028 0.000 0.890 12 L HN 0.146 nan 8.230 nan 0.000 0.431 13 D N -0.287 120.167 120.400 0.089 0.000 2.144 13 D HA -0.131 4.508 4.640 -0.001 0.000 0.200 13 D C 2.160 178.536 176.300 0.127 0.000 0.978 13 D CA 1.403 55.497 54.000 0.155 0.000 0.833 13 D CB -0.136 40.748 40.800 0.140 0.000 0.961 13 D HN 0.500 nan 8.370 nan 0.000 0.470 14 A N 1.236 124.101 122.820 0.075 0.000 1.883 14 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 14 A C 2.153 179.774 177.584 0.061 0.000 1.186 14 A CA 1.964 54.038 52.037 0.061 0.000 0.624 14 A CB -0.633 18.391 19.000 0.039 0.000 0.822 14 A HN 0.282 nan 8.150 nan 0.000 0.444 15 E N -0.433 119.796 120.200 0.048 0.000 2.031 15 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 15 E C 2.317 178.937 176.600 0.033 0.000 0.994 15 E CA 1.117 57.536 56.400 0.033 0.000 0.800 15 E CB -0.127 29.583 29.700 0.016 0.000 0.752 15 E HN 0.588 nan 8.360 nan 0.000 0.447 16 R N 0.157 120.678 120.500 0.035 0.000 2.073 16 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 16 R C 2.650 179.002 176.300 0.085 0.000 1.134 16 R CA 1.399 57.495 56.100 -0.007 0.000 0.952 16 R CB -0.453 29.768 30.300 -0.133 0.000 0.850 16 R HN 0.280 nan 8.270 nan 0.000 0.433 17 L N 0.634 121.969 121.223 0.187 0.000 2.083 17 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 17 L C 2.659 179.600 176.870 0.117 0.000 1.083 17 L CA 1.385 56.339 54.840 0.191 0.000 0.752 17 L CB -0.460 41.697 42.059 0.163 0.000 0.899 17 L HN 0.313 nan 8.230 nan 0.000 0.433 18 E N 0.870 121.120 120.200 0.084 0.000 2.051 18 E HA -0.242 4.108 4.350 -0.001 0.000 0.192 18 E C 2.283 178.915 176.600 0.054 0.000 0.991 18 E CA 1.403 57.840 56.400 0.062 0.000 0.799 18 E CB -0.049 29.678 29.700 0.045 0.000 0.748 18 E HN 0.474 nan 8.360 nan 0.000 0.449 19 I N 0.640 121.234 120.570 0.040 0.000 2.315 19 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 19 I C 2.489 178.627 176.117 0.034 0.000 1.117 19 I CA 0.316 61.630 61.300 0.024 0.000 1.404 19 I CB -0.191 37.809 38.000 0.000 0.000 1.071 19 I HN 0.245 nan 8.210 nan 0.000 0.419 20 L N 0.834 122.087 121.223 0.050 0.000 2.012 20 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 20 L C 2.264 179.185 176.870 0.085 0.000 1.073 20 L CA 1.971 56.850 54.840 0.066 0.000 0.748 20 L CB -0.499 41.626 42.059 0.109 0.000 0.891 20 L HN 0.143 nan 8.230 nan 0.000 0.431 21 L N -0.893 120.393 121.223 0.105 0.000 2.156 21 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 21 L C 2.508 179.435 176.870 0.094 0.000 1.095 21 L CA 0.997 55.918 54.840 0.135 0.000 0.770 21 L CB -0.508 41.634 42.059 0.139 0.000 0.914 21 L HN 0.314 nan 8.230 nan 0.000 0.439 22 E N 0.088 120.327 120.200 0.065 0.000 2.106 22 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 22 E C 2.013 178.638 176.600 0.042 0.000 0.984 22 E CA 1.638 58.066 56.400 0.045 0.000 0.806 22 E CB -0.157 29.563 29.700 0.033 0.000 0.750 22 E HN 0.256 nan 8.360 nan 0.000 0.458 23 T N 0.597 115.176 114.554 0.042 0.000 2.777 23 T HA -0.028 4.321 4.350 -0.001 0.000 0.266 23 T C 1.216 175.942 174.700 0.044 0.000 1.040 23 T CA 0.940 63.061 62.100 0.034 0.000 1.141 23 T CB -0.103 68.780 68.868 0.025 0.000 0.868 23 T HN 0.134 nan 8.240 nan 0.000 0.444 24 L N 1.756 123.019 121.223 0.066 0.000 2.862 24 L HA 0.230 4.569 4.340 -0.001 0.000 0.240 24 L C 1.859 178.783 176.870 0.090 0.000 1.283 24 L CA -0.220 54.671 54.840 0.086 0.000 1.117 24 L CB -0.339 41.796 42.059 0.127 0.000 1.444 24 L HN 0.177 nan 8.230 nan 0.000 0.456 25 S N 0.236 115.972 115.700 0.060 0.000 2.419 25 S HA -0.143 4.326 4.470 -0.001 0.000 0.235 25 S C 1.727 176.348 174.600 0.035 0.000 1.019 25 S CA 1.215 59.442 58.200 0.046 0.000 0.982 25 S CB 0.002 63.220 63.200 0.030 0.000 0.789 25 S HN 0.529 nan 8.310 nan 0.000 0.490 26 Q N 0.814 120.636 119.800 0.038 0.000 2.280 26 Q HA 0.219 4.558 4.340 -0.001 0.000 0.201 26 Q C -0.536 175.488 176.000 0.039 0.000 0.890 26 Q CA 0.093 55.912 55.803 0.027 0.000 0.947 26 Q CB -0.493 28.257 28.738 0.021 0.000 1.081 26 Q HN 0.491 nan 8.270 nan 0.000 0.502 27 N N 1.122 119.867 118.700 0.075 0.000 2.521 27 N HA 0.288 5.028 4.740 -0.001 0.000 0.236 27 N C -0.656 174.917 175.510 0.105 0.000 1.067 27 N CA -0.068 53.054 53.050 0.120 0.000 0.939 27 N CB 1.089 39.683 38.487 0.179 0.000 1.201 27 N HN 0.067 nan 8.380 nan 0.000 0.511 28 A N 3.194 126.029 122.820 0.025 0.000 2.990 28 A HA 0.238 4.557 4.320 -0.001 0.000 0.282 28 A C -0.169 177.384 177.584 -0.053 0.000 1.688 28 A CA -0.656 51.332 52.037 -0.082 0.000 1.391 28 A CB -1.147 17.816 19.000 -0.061 0.000 1.112 28 A HN 0.668 nan 8.150 nan 0.000 0.588 29 F N 0.959 120.909 119.950 -0.000 0.000 2.382 29 F HA 0.664 5.191 4.527 -0.001 0.000 0.331 29 F C -2.179 173.618 175.800 -0.004 0.000 1.121 29 F CA -3.537 54.461 58.000 -0.004 0.000 1.183 29 F CB -0.288 38.709 39.000 -0.005 0.000 1.207 29 F HN 0.178 nan 8.300 nan 0.000 0.555 30 P HA 0.175 nan 4.420 nan 0.000 0.267 30 P C 0.629 177.980 177.300 0.085 0.000 1.205 30 P CA 0.848 63.992 63.100 0.073 0.000 0.765 30 P CB 0.929 32.680 31.700 0.085 0.000 0.828 31 G N 3.052 111.841 108.800 -0.018 0.000 2.159 31 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.256 31 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.256 31 G C 1.212 176.063 174.900 -0.082 0.000 0.977 31 G CA 0.468 45.567 45.100 -0.002 0.000 0.652 31 G HN 0.655 nan 8.290 nan 0.000 0.531 32 R N 0.444 120.707 120.500 -0.395 0.000 2.083 32 R HA -0.121 4.218 4.340 -0.001 0.000 0.237 32 R C 2.023 178.168 176.300 -0.258 0.000 1.137 32 R CA 2.171 57.872 56.100 -0.664 0.000 0.951 32 R CB -0.370 29.177 30.300 -1.255 0.000 0.851 32 R HN 0.372 nan 8.270 nan 0.000 0.434 33 D N 0.645 120.925 120.400 -0.199 0.000 2.149 33 D HA -0.167 4.473 4.640 -0.001 0.000 0.198 33 D C 1.401 177.669 176.300 -0.052 0.000 0.990 33 D CA 1.413 55.350 54.000 -0.104 0.000 0.839 33 D CB -0.309 40.442 40.800 -0.082 0.000 0.948 33 D HN 0.401 nan 8.370 nan 0.000 0.460 34 D N -0.028 120.349 120.400 -0.038 0.000 2.162 34 D HA -0.084 4.555 4.640 -0.001 0.000 0.203 34 D C 2.242 178.554 176.300 0.019 0.000 0.967 34 D CA 0.203 54.201 54.000 -0.003 0.000 0.840 34 D CB -0.067 40.738 40.800 0.008 0.000 0.972 34 D HN 0.141 nan 8.370 nan 0.000 0.482 35 L N 1.738 122.984 121.223 0.038 0.000 2.027 35 L HA -0.125 4.214 4.340 -0.001 0.000 0.206 35 L C 2.032 178.937 176.870 0.058 0.000 1.074 35 L CA 1.704 56.589 54.840 0.074 0.000 0.745 35 L CB -0.452 41.699 42.059 0.155 0.000 0.898 35 L HN -0.103 nan 8.230 nan 0.000 0.433 36 E N -0.302 119.920 120.200 0.037 0.000 2.058 36 E HA -0.264 4.085 4.350 -0.001 0.000 0.194 36 E C 2.164 178.777 176.600 0.021 0.000 0.997 36 E CA 1.301 57.718 56.400 0.029 0.000 0.801 36 E CB -0.361 29.340 29.700 0.002 0.000 0.746 36 E HN 0.673 nan 8.360 nan 0.000 0.450 37 A N 1.393 124.219 122.820 0.011 0.000 1.877 37 A HA -0.278 4.042 4.320 -0.001 0.000 0.216 37 A C 2.092 179.686 177.584 0.017 0.000 1.186 37 A CA 1.777 53.820 52.037 0.010 0.000 0.620 37 A CB -0.541 18.461 19.000 0.004 0.000 0.822 37 A HN 0.309 nan 8.150 nan 0.000 0.443 38 E N -0.103 120.110 120.200 0.022 0.000 2.085 38 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 38 E C 1.940 178.556 176.600 0.027 0.000 0.994 38 E CA 1.268 57.683 56.400 0.025 0.000 0.801 38 E CB -0.248 29.471 29.700 0.031 0.000 0.743 38 E HN 0.622 nan 8.360 nan 0.000 0.453 39 L N 0.398 121.641 121.223 0.033 0.000 2.046 39 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 39 L C 2.704 179.590 176.870 0.028 0.000 1.077 39 L CA 1.069 55.930 54.840 0.035 0.000 0.747 39 L CB -0.490 41.597 42.059 0.047 0.000 0.896 39 L HN 0.238 nan 8.230 nan 0.000 0.432 40 A N 0.932 123.766 122.820 0.024 0.000 1.972 40 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 40 A C 2.215 179.808 177.584 0.015 0.000 1.169 40 A CA 1.784 53.832 52.037 0.019 0.000 0.635 40 A CB -0.442 18.567 19.000 0.015 0.000 0.810 40 A HN 0.598 nan 8.150 nan 0.000 0.446 41 R N -1.256 119.253 120.500 0.015 0.000 2.432 41 R HA 0.583 4.922 4.340 -0.001 0.000 0.260 41 R C 0.631 176.939 176.300 0.013 0.000 0.935 41 R CA 0.409 56.517 56.100 0.012 0.000 1.080 41 R CB -0.258 30.049 30.300 0.011 0.000 1.155 41 R HN 0.254 nan 8.270 nan 0.000 0.531 42 A N 1.776 124.606 122.820 0.015 0.000 2.448 42 A HA 0.022 4.341 4.320 -0.001 0.000 0.239 42 A C -0.363 177.228 177.584 0.011 0.000 1.080 42 A CA -0.160 51.886 52.037 0.015 0.000 0.779 42 A CB 0.241 19.252 19.000 0.018 0.000 1.026 42 A HN 0.473 nan 8.150 nan 0.000 0.499 43 E N 0.997 121.202 120.200 0.009 0.000 2.130 43 E HA 0.417 4.766 4.350 -0.001 0.000 0.284 43 E C -1.197 175.406 176.600 0.006 0.000 1.018 43 E CA -0.419 55.985 56.400 0.006 0.000 0.817 43 E CB 0.670 30.372 29.700 0.004 0.000 1.078 43 E HN 0.382 nan 8.360 nan 0.000 0.396 44 V N 6.373 126.291 119.914 0.006 0.000 2.368 44 V HA 0.187 4.307 4.120 -0.001 0.000 0.266 44 V C 0.382 176.476 176.094 0.001 0.000 1.045 44 V CA -0.465 61.838 62.300 0.006 0.000 0.899 44 V CB 0.422 32.251 31.823 0.009 0.000 1.006 44 V HN 0.490 nan 8.190 nan 0.000 0.470 45 V N 1.281 121.193 119.914 -0.003 0.000 3.103 45 V HA 0.675 4.795 4.120 -0.001 0.000 0.318 45 V C -0.173 175.913 176.094 -0.013 0.000 1.114 45 V CA -1.090 61.205 62.300 -0.008 0.000 1.020 45 V CB 1.939 33.755 31.823 -0.011 0.000 1.085 45 V HN 0.693 nan 8.190 nan 0.000 0.446 46 D N 1.547 121.938 120.400 -0.015 0.000 2.443 46 D HA 0.280 4.919 4.640 -0.001 0.000 0.239 46 D C -1.684 174.596 176.300 -0.033 0.000 1.136 46 D CA -0.948 53.039 54.000 -0.022 0.000 0.879 46 D CB 1.522 42.311 40.800 -0.020 0.000 1.195 46 D HN 0.421 nan 8.370 nan 0.000 0.443 47 P HA -0.195 nan 4.420 nan 0.000 0.217 47 P C 0.710 177.966 177.300 -0.074 0.000 1.148 47 P CA 1.053 64.107 63.100 -0.076 0.000 0.834 47 P CB 0.146 31.785 31.700 -0.103 0.000 0.783 48 E N -0.376 119.791 120.200 -0.054 0.000 2.150 48 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 48 E C 1.442 178.021 176.600 -0.036 0.000 0.985 48 E CA 1.028 57.401 56.400 -0.045 0.000 0.814 48 E CB -0.496 29.185 29.700 -0.032 0.000 0.752 48 E HN 0.472 nan 8.360 nan 0.000 0.466 49 E N 0.053 120.235 120.200 -0.031 0.000 2.474 49 E HA 0.121 4.470 4.350 -0.001 0.000 0.195 49 E C 0.568 177.154 176.600 -0.024 0.000 1.039 49 E CA -0.145 56.241 56.400 -0.023 0.000 0.881 49 E CB 0.371 30.061 29.700 -0.017 0.000 0.970 49 E HN 0.264 nan 8.360 nan 0.000 0.486 50 I N 3.789 124.340 120.570 -0.033 0.000 2.352 50 I HA 0.116 4.286 4.170 -0.001 0.000 0.290 50 I C -2.112 173.986 176.117 -0.032 0.000 1.036 50 I CA -1.987 59.294 61.300 -0.031 0.000 1.336 50 I CB 0.501 38.477 38.000 -0.040 0.000 1.407 50 I HN -0.286 nan 8.210 nan 0.000 0.497 51 P HA 0.054 nan 4.420 nan 0.000 0.267 51 P C -1.893 175.395 177.300 -0.020 0.000 1.200 51 P CA -1.057 62.032 63.100 -0.020 0.000 0.772 51 P CB -0.074 31.617 31.700 -0.015 0.000 0.855 52 P HA -0.139 nan 4.420 nan 0.000 0.223 52 P C 0.860 178.155 177.300 -0.009 0.000 1.144 52 P CA 1.486 64.581 63.100 -0.009 0.000 0.783 52 P CB -0.456 31.242 31.700 -0.004 0.000 0.771 53 T N -4.025 110.520 114.554 -0.015 0.000 3.081 53 T HA 0.145 4.494 4.350 -0.001 0.000 0.250 53 T C 0.762 175.448 174.700 -0.022 0.000 1.100 53 T CA -0.166 61.921 62.100 -0.022 0.000 1.038 53 T CB -0.510 68.345 68.868 -0.022 0.000 0.962 53 T HN -0.178 nan 8.240 nan 0.000 0.516 54 V N 2.551 122.456 119.914 -0.015 0.000 2.465 54 V HA 0.307 4.427 4.120 -0.001 0.000 0.279 54 V C 0.333 176.424 176.094 -0.006 0.000 1.045 54 V CA -0.979 61.314 62.300 -0.011 0.000 0.938 54 V CB 1.589 33.407 31.823 -0.009 0.000 0.986 54 V HN 0.238 nan 8.190 nan 0.000 0.467 55 V N 5.791 125.703 119.914 -0.004 0.000 2.439 55 V HA 0.280 4.400 4.120 -0.001 0.000 0.271 55 V C 0.764 176.864 176.094 0.010 0.000 1.040 55 V CA 0.143 62.445 62.300 0.003 0.000 1.002 55 V CB 0.684 32.510 31.823 0.005 0.000 1.000 55 V HN 1.120 nan 8.190 nan 0.000 0.477 59 S N 1.009 116.767 115.700 0.095 0.000 2.564 59 S HA 0.307 4.776 4.470 -0.001 0.000 0.278 59 S C 0.370 174.966 174.600 -0.005 0.000 1.333 59 S CA 0.443 58.690 58.200 0.078 0.000 1.048 59 S CB 1.040 64.283 63.200 0.072 0.000 0.900 59 S HN 0.035 nan 8.310 nan 0.000 0.505 60 T N 3.197 117.732 114.554 -0.031 0.000 2.744 60 T HA 0.403 4.752 4.350 -0.001 0.000 0.291 60 T C -0.363 174.290 174.700 -0.078 0.000 0.957 60 T CA -0.452 61.625 62.100 -0.039 0.000 1.002 60 T CB 0.673 69.515 68.868 -0.044 0.000 0.919 60 T HN 0.312 nan 8.240 nan 0.000 0.468 61 V N 4.612 124.459 119.914 -0.112 0.000 2.370 61 V HA 0.478 4.597 4.120 -0.001 0.000 0.283 61 V C 0.352 176.169 176.094 -0.462 0.000 1.023 61 V CA -0.957 61.142 62.300 -0.336 0.000 0.857 61 V CB 1.311 32.879 31.823 -0.426 0.000 0.985 61 V HN 0.696 nan 8.190 nan 0.000 0.443 62 R N 3.835 124.050 120.500 -0.474 0.000 2.265 62 R HA 0.615 4.955 4.340 -0.001 0.000 0.319 62 R C -1.547 174.394 176.300 -0.597 0.000 1.006 62 R CA -0.292 55.578 56.100 -0.383 0.000 0.880 62 R CB 0.740 30.919 30.300 -0.202 0.000 1.077 62 R HN 0.541 nan 8.270 nan 0.000 0.454 63 F N 3.034 122.739 119.950 -0.408 0.000 2.522 63 F HA 0.480 5.006 4.527 -0.001 0.000 0.324 63 F C 0.136 175.666 175.800 -0.449 0.000 1.077 63 F CA -0.883 56.818 58.000 -0.500 0.000 0.944 63 F CB 1.726 40.157 39.000 -0.948 0.000 1.175 63 F HN 0.426 nan 8.300 nan 0.000 0.468 64 R N 1.314 121.782 120.500 -0.054 0.000 2.494 64 R HA 0.771 5.110 4.340 -0.001 0.000 0.305 64 R C -1.867 174.441 176.300 0.012 0.000 0.959 64 R CA -0.764 55.321 56.100 -0.024 0.000 0.864 64 R CB 1.435 31.726 30.300 -0.014 0.000 1.159 64 R HN 0.452 nan 8.270 nan 0.000 0.446 65 V N 4.222 124.173 119.914 0.061 0.000 2.572 65 V HA -0.016 4.104 4.120 -0.001 0.000 0.291 65 V C 1.412 177.510 176.094 0.007 0.000 1.039 65 V CA 0.023 62.350 62.300 0.046 0.000 1.055 65 V CB 1.091 32.963 31.823 0.082 0.000 0.969 65 V HN 0.946 nan 8.190 nan 0.000 0.482 66 E N 2.765 122.953 120.200 -0.020 0.000 2.038 66 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 66 E C 2.213 178.805 176.600 -0.014 0.000 1.000 66 E CA 1.759 58.148 56.400 -0.019 0.000 0.803 66 E CB -0.095 29.588 29.700 -0.029 0.000 0.750 66 E HN 0.921 nan 8.360 nan 0.000 0.448 67 S N 0.570 116.257 115.700 -0.021 0.000 2.399 67 S HA -0.120 4.349 4.470 -0.001 0.000 0.231 67 S C 2.083 176.679 174.600 -0.005 0.000 1.022 67 S CA 1.568 59.759 58.200 -0.016 0.000 0.983 67 S CB -0.084 63.101 63.200 -0.024 0.000 0.803 67 S HN 0.239 nan 8.310 nan 0.000 0.480 68 S N -0.403 115.299 115.700 0.004 0.000 2.604 68 S HA 0.666 5.136 4.470 -0.001 0.000 0.235 68 S C 1.167 175.780 174.600 0.022 0.000 1.043 68 S CA 0.607 58.814 58.200 0.013 0.000 0.997 68 S CB 0.113 63.323 63.200 0.016 0.000 0.956 68 S HN 1.632 nan 8.310 nan 0.000 0.535 69 A N 1.832 124.667 122.820 0.025 0.000 2.829 69 A HA -0.243 4.076 4.320 -0.001 0.000 0.267 69 A C 0.373 177.984 177.584 0.046 0.000 1.370 69 A CA 1.286 53.340 52.037 0.028 0.000 0.900 69 A CB -2.683 16.327 19.000 0.016 0.000 1.044 69 A HN 0.992 nan 8.150 nan 0.000 0.691 70 E N 0.438 120.679 120.200 0.069 0.000 2.398 70 E HA 0.403 4.752 4.350 -0.001 0.000 0.263 70 E C -0.070 176.617 176.600 0.144 0.000 1.046 70 E CA 0.186 56.650 56.400 0.106 0.000 0.908 70 E CB 0.561 30.333 29.700 0.119 0.000 0.963 70 E HN 0.620 nan 8.360 nan 0.000 0.431 71 E N 1.672 121.960 120.200 0.148 0.000 2.277 71 E HA 0.537 4.886 4.350 -0.001 0.000 0.266 71 E C -0.832 175.921 176.600 0.254 0.000 0.901 71 E CA -0.786 55.685 56.400 0.119 0.000 0.782 71 E CB 1.413 31.134 29.700 0.035 0.000 1.228 71 E HN 0.536 nan 8.360 nan 0.000 0.424 75 T N 3.054 117.660 114.554 0.088 0.000 2.758 75 T HA 0.469 4.818 4.350 -0.001 0.000 0.285 75 T C -0.487 174.220 174.700 0.013 0.000 0.981 75 T CA -0.358 61.760 62.100 0.030 0.000 0.965 75 T CB 1.472 70.340 68.868 0.000 0.000 0.927 75 T HN 0.301 nan 8.240 nan 0.000 0.448 76 L N 6.939 128.161 121.223 -0.002 0.000 2.315 76 L HA 0.581 4.920 4.340 -0.001 0.000 0.283 76 L C -0.229 176.589 176.870 -0.088 0.000 1.089 76 L CA -0.025 54.791 54.840 -0.040 0.000 0.833 76 L CB -0.090 41.947 42.059 -0.036 0.000 1.170 76 L HN 0.519 nan 8.230 nan 0.000 0.442 77 V N 2.267 122.114 119.914 -0.111 0.000 3.102 77 V HA 0.566 4.685 4.120 -0.001 0.000 0.312 77 V C -0.445 175.539 176.094 -0.184 0.000 1.135 77 V CA -1.122 61.110 62.300 -0.113 0.000 1.022 77 V CB 1.206 33.016 31.823 -0.021 0.000 1.056 77 V HN 0.566 nan 8.190 nan 0.000 0.436 78 Y N 1.540 121.831 120.300 -0.015 0.000 2.357 78 Y HA 0.317 4.867 4.550 -0.000 0.000 0.340 78 Y C -1.351 174.526 175.900 -0.039 0.000 1.260 78 Y CA -0.858 57.226 58.100 -0.027 0.000 1.425 78 Y CB 0.196 38.648 38.460 -0.014 0.000 1.326 78 Y HN 0.454 nan 8.280 nan 0.000 0.580 79 P HA -0.265 nan 4.420 nan 0.000 0.217 79 P C 1.082 178.404 177.300 0.037 0.000 1.151 79 P CA 2.554 65.674 63.100 0.033 0.000 0.849 79 P CB 0.077 31.783 31.700 0.010 0.000 0.787 80 K N -0.987 119.449 120.400 0.059 0.000 2.286 80 K HA -0.165 4.154 4.320 -0.001 0.000 0.203 80 K C 0.717 177.336 176.600 0.032 0.000 1.045 80 K CA 1.747 58.055 56.287 0.034 0.000 0.935 80 K CB -0.597 31.918 32.500 0.024 0.000 0.737 80 K HN 0.141 nan 8.250 nan 0.000 0.460 81 D N 1.515 121.944 120.400 0.047 0.000 2.398 81 D HA 0.029 4.669 4.640 -0.001 0.000 0.210 81 D C 0.353 176.660 176.300 0.012 0.000 1.094 81 D CA -0.014 54.006 54.000 0.033 0.000 0.839 81 D CB 0.795 41.626 40.800 0.051 0.000 0.963 81 D HN 0.190 nan 8.370 nan 0.000 0.506 82 V N 1.030 120.945 119.914 0.003 0.000 2.924 82 V HA 0.362 4.481 4.120 -0.001 0.000 0.305 82 V C -0.199 175.890 176.094 -0.009 0.000 1.073 82 V CA -0.281 62.013 62.300 -0.011 0.000 1.098 82 V CB 1.306 33.113 31.823 -0.026 0.000 1.000 82 V HN -0.009 nan 8.190 nan 0.000 0.484 83 D N 1.861 122.255 120.400 -0.010 0.000 2.758 83 D HA 0.388 5.028 4.640 -0.001 0.000 0.279 83 D C 0.579 176.872 176.300 -0.012 0.000 1.111 83 D CA 0.191 54.186 54.000 -0.008 0.000 1.109 83 D CB 0.990 41.787 40.800 -0.004 0.000 1.428 83 D HN 0.649 nan 8.370 nan 0.000 0.586 84 T N -3.219 111.329 114.554 -0.010 0.000 3.144 84 T HA 0.104 4.453 4.350 -0.001 0.000 0.249 84 T C 1.327 176.022 174.700 -0.010 0.000 1.089 84 T CA 0.555 62.648 62.100 -0.012 0.000 0.989 84 T CB -0.711 68.151 68.868 -0.010 0.000 0.992 84 T HN 0.385 nan 8.240 nan 0.000 0.540 85 S N 0.968 116.664 115.700 -0.006 0.000 2.414 85 S HA 0.327 4.796 4.470 -0.001 0.000 0.227 85 S C 2.147 176.746 174.600 -0.002 0.000 1.022 85 S CA 0.652 58.852 58.200 -0.000 0.000 0.958 85 S CB -0.862 62.342 63.200 0.007 0.000 0.797 85 S HN 1.267 nan 8.310 nan 0.000 0.493 86 G N 0.815 109.610 108.800 -0.008 0.000 2.157 86 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.239 86 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.239 86 G C 0.564 175.468 174.900 0.006 0.000 0.982 86 G CA 0.422 45.512 45.100 -0.016 0.000 0.650 86 G HN 0.511 nan 8.290 nan 0.000 0.527 87 E N 0.065 120.280 120.200 0.026 0.000 2.473 87 E HA 0.094 4.444 4.350 -0.001 0.000 0.204 87 E C 0.624 177.256 176.600 0.052 0.000 0.994 87 E CA 0.249 56.687 56.400 0.063 0.000 0.945 87 E CB 0.133 29.873 29.700 0.067 0.000 0.990 87 E HN 0.473 nan 8.360 nan 0.000 0.493 88 K N 0.547 120.958 120.400 0.018 0.000 2.095 88 K HA 0.444 4.763 4.320 -0.001 0.000 0.252 88 K C -0.100 176.490 176.600 -0.016 0.000 0.977 88 K CA -0.671 55.619 56.287 0.005 0.000 0.900 88 K CB 2.165 34.660 32.500 -0.007 0.000 1.060 88 K HN 0.015 nan 8.250 nan 0.000 0.449 89 I N 0.161 120.714 120.570 -0.027 0.000 2.571 89 I HA 0.071 4.240 4.170 -0.001 0.000 0.289 89 I C -0.400 175.671 176.117 -0.077 0.000 1.115 89 I CA -0.353 60.910 61.300 -0.062 0.000 1.045 89 I CB 2.052 40.005 38.000 -0.077 0.000 1.238 89 I HN 0.597 nan 8.210 nan 0.000 0.424 90 S N 5.002 120.645 115.700 -0.094 0.000 2.572 90 S HA 0.090 4.560 4.470 -0.001 0.000 0.279 90 S C 1.134 175.649 174.600 -0.142 0.000 1.341 90 S CA -0.174 57.957 58.200 -0.114 0.000 1.043 90 S CB 0.766 63.894 63.200 -0.120 0.000 0.887 90 S HN 0.639 nan 8.310 nan 0.000 0.516 91 I N 4.744 125.213 120.570 -0.170 0.000 2.530 91 I HA -0.097 4.073 4.170 -0.001 0.000 0.257 91 I C 1.481 177.474 176.117 -0.207 0.000 1.179 91 I CA 1.510 62.708 61.300 -0.172 0.000 1.440 91 I CB -0.263 37.612 38.000 -0.209 0.000 1.087 91 I HN 0.759 nan 8.210 nan 0.000 0.440 92 L N -0.048 120.995 121.223 -0.301 0.000 2.509 92 L HA 0.223 4.563 4.340 -0.001 0.000 0.222 92 L C 1.276 177.941 176.870 -0.340 0.000 1.123 92 L CA 0.106 54.604 54.840 -0.570 0.000 0.856 92 L CB -0.822 40.838 42.059 -0.666 0.000 0.985 92 L HN 0.192 nan 8.230 nan 0.000 0.456 93 A N 0.315 123.020 122.820 -0.193 0.000 2.302 93 A HA 0.517 4.837 4.320 -0.001 0.000 0.285 93 A C -2.275 175.256 177.584 -0.088 0.000 1.105 93 A CA -1.422 50.538 52.037 -0.128 0.000 0.816 93 A CB -0.079 18.840 19.000 -0.135 0.000 1.067 93 A HN -0.101 nan 8.150 nan 0.000 0.489 94 P HA 0.187 nan 4.420 nan 0.000 0.263 94 P C 0.855 178.059 177.300 -0.159 0.000 1.175 94 P CA 1.041 64.097 63.100 -0.072 0.000 0.761 94 P CB 0.447 32.102 31.700 -0.074 0.000 0.794 95 V N 1.883 121.722 119.914 -0.126 0.000 0.508 95 V HA -0.346 3.773 4.120 -0.001 0.000 0.092 95 V C 2.216 178.247 176.094 -0.105 0.000 2.282 95 V CA 2.457 64.653 62.300 -0.173 0.000 3.591 95 V CB -2.427 29.086 31.823 -0.515 0.000 0.878 95 V HN 0.746 nan 8.190 nan 0.000 0.919 96 G N 0.366 109.086 108.800 -0.132 0.000 2.529 96 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.219 96 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.219 96 G C 1.583 176.456 174.900 -0.045 0.000 1.177 96 G CA 2.698 47.747 45.100 -0.085 0.000 0.773 96 G HN 1.365 nan 8.290 nan 0.000 0.573 97 S N 0.799 116.481 115.700 -0.031 0.000 2.419 97 S HA 0.194 4.664 4.470 -0.001 0.000 0.233 97 S C 2.362 176.985 174.600 0.039 0.000 1.016 97 S CA 1.438 59.649 58.200 0.019 0.000 0.974 97 S CB -0.243 63.015 63.200 0.096 0.000 0.786 97 S HN 0.675 nan 8.310 nan 0.000 0.492 98 A N 0.925 123.768 122.820 0.038 0.000 2.178 98 A HA 0.470 4.790 4.320 -0.001 0.000 0.211 98 A C 2.056 179.682 177.584 0.069 0.000 1.157 98 A CA 0.106 52.178 52.037 0.059 0.000 0.780 98 A CB -0.466 18.577 19.000 0.073 0.000 0.828 98 A HN 0.510 nan 8.150 nan 0.000 0.476 99 L N -0.648 120.613 121.223 0.064 0.000 2.156 99 L HA 0.033 4.372 4.340 -0.001 0.000 0.208 99 L C 0.912 177.815 176.870 0.055 0.000 1.095 99 L CA -0.042 54.852 54.840 0.091 0.000 0.770 99 L CB -0.421 41.704 42.059 0.109 0.000 0.914 99 L HN 0.395 nan 8.230 nan 0.000 0.439 100 L N 0.930 122.169 121.223 0.028 0.000 2.559 100 L HA 0.194 4.533 4.340 -0.001 0.000 0.274 100 L C 1.106 177.990 176.870 0.023 0.000 1.205 100 L CA 1.291 56.138 54.840 0.012 0.000 0.907 100 L CB 0.444 42.502 42.059 -0.002 0.000 1.153 100 L HN 0.328 nan 8.230 nan 0.000 0.490 101 G N 3.405 112.216 108.800 0.018 0.000 2.225 101 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.254 101 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.254 101 G C 0.399 175.312 174.900 0.022 0.000 0.988 101 G CA 0.248 45.358 45.100 0.018 0.000 0.625 101 G HN 0.625 nan 8.290 nan 0.000 0.527 102 L N 0.653 121.895 121.223 0.031 0.000 2.474 102 L HA 0.575 4.914 4.340 -0.001 0.000 0.259 102 L C 0.962 177.841 176.870 0.014 0.000 1.232 102 L CA 0.238 55.099 54.840 0.035 0.000 0.821 102 L CB 0.799 42.895 42.059 0.063 0.000 1.108 102 L HN 0.495 nan 8.230 nan 0.000 0.495 103 A N 0.585 123.411 122.820 0.009 0.000 2.469 103 A HA 0.382 4.701 4.320 -0.001 0.000 0.299 103 A C -0.844 176.725 177.584 -0.024 0.000 1.098 103 A CA -0.580 51.451 52.037 -0.010 0.000 0.737 103 A CB 1.558 20.555 19.000 -0.005 0.000 1.312 103 A HN 0.596 nan 8.150 nan 0.000 0.414 104 Q N 0.017 119.792 119.800 -0.042 0.000 2.304 104 Q HA 0.252 4.592 4.340 -0.001 0.000 0.315 104 Q C 1.217 177.195 176.000 -0.036 0.000 1.075 104 Q CA 2.288 58.057 55.803 -0.057 0.000 0.988 104 Q CB 0.378 29.084 28.738 -0.054 0.000 1.146 104 Q HN 2.064 nan 8.270 nan 0.000 0.383 105 G N 4.114 112.892 108.800 -0.038 0.000 2.258 105 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.233 105 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.233 105 G C -0.206 174.694 174.900 0.000 0.000 1.006 105 G CA 0.152 45.241 45.100 -0.018 0.000 0.620 105 G HN 0.650 nan 8.290 nan 0.000 0.511 106 D N 1.696 122.102 120.400 0.010 0.000 2.399 106 D HA 0.496 5.136 4.640 -0.001 0.000 0.241 106 D C 0.579 176.916 176.300 0.061 0.000 1.133 106 D CA 0.443 54.464 54.000 0.035 0.000 0.890 106 D CB 0.753 41.581 40.800 0.047 0.000 1.201 106 D HN 0.556 nan 8.370 nan 0.000 0.432 107 E N 0.765 121.003 120.200 0.063 0.000 2.195 107 E HA 0.621 4.970 4.350 -0.001 0.000 0.271 107 E C -0.183 176.473 176.600 0.094 0.000 0.923 107 E CA -0.688 55.757 56.400 0.074 0.000 0.790 107 E CB 1.877 31.599 29.700 0.037 0.000 1.155 107 E HN 0.401 nan 8.360 nan 0.000 0.402 108 I N -1.423 119.216 120.570 0.116 0.000 3.279 108 I HA 0.610 4.780 4.170 -0.001 0.000 0.315 108 I C -1.049 175.099 176.117 0.050 0.000 1.187 108 I CA -1.075 60.304 61.300 0.131 0.000 0.953 108 I CB 2.347 40.492 38.000 0.242 0.000 1.279 108 I HN 0.527 nan 8.210 nan 0.000 0.465 109 E N 1.241 121.489 120.200 0.080 0.000 2.390 109 E HA 0.645 4.995 4.350 -0.001 0.000 0.277 109 E C -2.119 174.570 176.600 0.148 0.000 0.939 109 E CA -0.750 55.618 56.400 -0.053 0.000 0.769 109 E CB 2.301 31.961 29.700 -0.066 0.000 1.251 109 E HN 0.811 nan 8.360 nan 0.000 0.450 110 W N -0.740 120.551 121.300 -0.015 0.000 3.042 110 W HA 0.642 5.302 4.660 -0.000 0.000 0.342 110 W C -3.173 173.330 176.519 -0.025 0.000 1.240 110 W CA -2.420 54.912 57.345 -0.022 0.000 1.166 110 W CB -0.637 28.801 29.460 -0.036 0.000 1.469 110 W HN 0.266 nan 8.180 nan 0.000 0.579 111 P HA 0.109 nan 4.420 nan 0.000 0.268 111 P C -0.669 176.698 177.300 0.112 0.000 1.205 111 P CA 0.014 63.199 63.100 0.142 0.000 0.771 111 P CB 0.626 32.401 31.700 0.125 0.000 0.858 112 K N 4.433 124.845 120.400 0.020 0.000 2.234 112 K HA 0.300 4.620 4.320 -0.001 0.000 0.282 112 K C -2.194 174.417 176.600 0.018 0.000 1.039 112 K CA -1.762 54.525 56.287 -0.000 0.000 0.928 112 K CB 0.006 32.484 32.500 -0.036 0.000 1.039 112 K HN 0.340 nan 8.250 nan 0.000 0.470 113 P HA -0.052 nan 4.420 nan 0.000 0.261 113 P C 0.559 177.861 177.300 0.003 0.000 1.183 113 P CA 0.746 63.854 63.100 0.013 0.000 0.761 113 P CB 0.528 32.232 31.700 0.007 0.000 0.785 114 G N 1.832 110.635 108.800 0.004 0.000 2.176 114 G HA2 0.098 4.058 3.960 -0.001 0.000 0.253 114 G HA3 0.098 4.058 3.960 -0.001 0.000 0.253 114 G C 0.394 175.294 174.900 0.000 0.000 0.979 114 G CA 0.100 45.201 45.100 0.001 0.000 0.641 114 G HN 1.109 nan 8.290 nan 0.000 0.530 115 G N -1.910 106.891 108.800 0.002 0.000 2.525 115 G HA2 0.605 4.564 3.960 -0.001 0.000 0.685 115 G HA3 0.605 4.564 3.960 -0.001 0.000 0.685 115 G C 0.819 175.715 174.900 -0.006 0.000 1.285 115 G CA 1.033 46.134 45.100 0.001 0.000 0.849 115 G HN 2.612 nan 8.290 nan 0.000 0.653 116 G N -1.840 106.956 108.800 -0.007 0.000 2.566 116 G HA2 0.515 4.474 3.960 -0.001 0.000 0.599 116 G HA3 0.515 4.474 3.960 -0.001 0.000 0.599 116 G C -0.012 174.873 174.900 -0.025 0.000 1.292 116 G CA 0.497 45.587 45.100 -0.018 0.000 0.922 116 G HN 2.561 nan 8.290 nan 0.000 0.514 117 V N -2.666 117.220 119.914 -0.047 0.000 2.735 117 V HA 0.862 4.981 4.120 -0.001 0.000 0.310 117 V C -0.020 175.988 176.094 -0.144 0.000 1.061 117 V CA -1.092 61.161 62.300 -0.078 0.000 0.913 117 V CB 1.773 33.559 31.823 -0.061 0.000 1.005 117 V HN 1.787 nan 8.190 nan 0.000 0.428 118 L N 3.927 124.992 121.223 -0.264 0.000 2.255 118 L HA 0.612 4.951 4.340 -0.001 0.000 0.289 118 L C 0.102 176.705 176.870 -0.446 0.000 1.046 118 L CA -0.113 54.493 54.840 -0.390 0.000 0.816 118 L CB 0.713 42.391 42.059 -0.634 0.000 1.197 118 L HN 0.936 nan 8.230 nan 0.000 0.427 119 R N 4.860 125.197 120.500 -0.272 0.000 2.338 119 R HA 0.746 5.085 4.340 -0.001 0.000 0.317 119 R C -1.335 174.859 176.300 -0.177 0.000 0.968 119 R CA -0.585 55.389 56.100 -0.210 0.000 0.849 119 R CB 1.207 31.442 30.300 -0.107 0.000 1.128 119 R HN 0.601 nan 8.270 nan 0.000 0.448 120 V N 1.059 120.873 119.914 -0.167 0.000 2.914 120 V HA 0.681 4.801 4.120 -0.001 0.000 0.314 120 V C -0.847 175.283 176.094 0.059 0.000 1.084 120 V CA -1.181 61.081 62.300 -0.065 0.000 0.963 120 V CB 1.883 33.628 31.823 -0.129 0.000 1.025 120 V HN 0.834 nan 8.190 nan 0.000 0.432 121 R N 2.267 122.816 120.500 0.082 0.000 2.637 121 R HA 0.679 5.018 4.340 -0.001 0.000 0.291 121 R C -1.010 175.328 176.300 0.063 0.000 0.963 121 R CA -0.967 55.178 56.100 0.075 0.000 0.901 121 R CB 1.811 32.121 30.300 0.017 0.000 1.160 121 R HN 0.885 nan 8.270 nan 0.000 0.457 122 I N 5.676 126.246 120.570 0.001 0.000 2.421 122 I HA -0.021 4.149 4.170 -0.001 0.000 0.291 122 I C 1.596 177.615 176.117 -0.164 0.000 1.089 122 I CA -0.185 60.992 61.300 -0.205 0.000 1.354 122 I CB 1.385 39.261 38.000 -0.207 0.000 1.413 122 I HN 0.591 nan 8.210 nan 0.000 0.513 123 V N 1.966 121.760 119.914 -0.201 0.000 2.992 123 V HA 0.247 4.366 4.120 -0.001 0.000 0.250 123 V C 0.605 176.625 176.094 -0.124 0.000 1.090 123 V CA 0.678 62.901 62.300 -0.128 0.000 1.101 123 V CB -0.214 31.548 31.823 -0.103 0.000 0.743 123 V HN 0.848 nan 8.190 nan 0.000 0.468 124 E N -0.964 119.134 120.200 -0.170 0.000 2.380 124 E HA 0.587 4.936 4.350 -0.001 0.000 0.281 124 E C -2.123 174.383 176.600 -0.157 0.000 0.999 124 E CA -0.560 55.762 56.400 -0.130 0.000 0.800 124 E CB 2.843 32.484 29.700 -0.099 0.000 1.228 124 E HN 0.045 nan 8.360 nan 0.000 0.436 125 V N 2.262 122.115 119.914 -0.103 0.000 2.540 125 V HA 0.616 4.736 4.120 -0.001 0.000 0.302 125 V C -0.656 175.418 176.094 -0.034 0.000 1.035 125 V CA -0.424 61.827 62.300 -0.082 0.000 0.873 125 V CB 1.995 33.781 31.823 -0.061 0.000 0.992 125 V HN 0.758 nan 8.190 nan 0.000 0.428 126 T N 3.778 118.322 114.554 -0.017 0.000 2.916 126 T HA 0.528 4.877 4.350 -0.001 0.000 0.298 126 T C -1.087 173.645 174.700 0.054 0.000 1.031 126 T CA -0.397 61.711 62.100 0.014 0.000 0.993 126 T CB 1.784 70.641 68.868 -0.018 0.000 1.045 126 T HN 0.547 nan 8.240 nan 0.000 0.454 127 Y N 0.000 120.288 120.300 -0.020 0.000 2.660 127 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 127 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 127 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 127 Y HN 0.000 nan 8.280 nan 0.000 0.758