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 2ooh_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.333 177.300 0.056 0.000 1.155 1 P CA 0.000 63.108 63.100 0.014 0.000 0.800 1 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 2 M N 2.451 122.122 119.600 0.118 0.000 2.267 2 M HA 0.669 5.149 4.480 -0.001 0.000 0.289 2 M C -2.058 174.397 176.300 0.260 0.000 1.043 2 M CA -0.646 54.742 55.300 0.146 0.000 0.928 2 M CB 1.713 34.361 32.600 0.080 0.000 1.613 2 M HN 0.391 nan 8.290 nan 0.000 0.450 3 F N 6.769 126.747 119.950 0.048 0.000 2.493 3 F HA 0.686 5.212 4.527 -0.001 0.000 0.329 3 F C -1.622 174.208 175.800 0.049 0.000 1.126 3 F CA -0.938 57.081 58.000 0.033 0.000 0.937 3 F CB 1.079 40.058 39.000 -0.034 0.000 1.146 3 F HN 0.387 nan 8.300 nan 0.000 0.442 4 I N 7.006 127.226 120.570 -0.583 0.000 2.509 4 I HA 0.488 4.657 4.170 -0.001 0.000 0.293 4 I C -0.972 174.680 176.117 -0.776 0.000 1.020 4 I CA -1.011 59.985 61.300 -0.507 0.000 1.088 4 I CB 1.492 39.354 38.000 -0.230 0.000 1.267 4 I HN 0.261 nan 8.210 nan 0.000 0.430 5 V N 6.024 125.600 119.914 -0.562 0.000 2.483 5 V HA 0.436 4.556 4.120 -0.001 0.000 0.297 5 V C -0.232 175.734 176.094 -0.214 0.000 1.027 5 V CA -0.736 61.350 62.300 -0.358 0.000 0.855 5 V CB 2.103 33.827 31.823 -0.165 0.000 0.995 5 V HN 0.668 nan 8.190 nan 0.000 0.424 6 N N 2.495 121.111 118.700 -0.140 0.000 2.392 6 N HA 0.604 5.344 4.740 -0.001 0.000 0.283 6 N C -0.643 174.850 175.510 -0.029 0.000 1.003 6 N CA -0.198 52.797 53.050 -0.092 0.000 0.892 6 N CB 2.450 40.893 38.487 -0.074 0.000 1.193 6 N HN 0.688 nan 8.380 nan 0.000 0.487 7 T N 0.008 114.551 114.554 -0.017 0.000 2.868 7 T HA 0.196 4.545 4.350 -0.001 0.000 0.306 7 T C 0.224 174.924 174.700 -0.001 0.000 1.224 7 T CA -0.685 61.415 62.100 0.000 0.000 1.012 7 T CB 0.788 69.658 68.868 0.002 0.000 1.221 7 T HN 0.553 nan 8.240 nan 0.000 0.499 8 N N 1.881 120.582 118.700 0.002 0.000 2.398 8 N HA 0.066 4.806 4.740 -0.001 0.000 0.188 8 N C 0.388 175.893 175.510 -0.008 0.000 1.122 8 N CA -0.016 53.035 53.050 0.001 0.000 0.866 8 N CB -0.290 38.202 38.487 0.007 0.000 0.970 8 N HN 0.308 nan 8.380 nan 0.000 0.462 9 V N 2.250 122.155 119.914 -0.016 0.000 2.655 9 V HA 0.147 4.266 4.120 -0.001 0.000 0.300 9 V C -1.957 174.126 176.094 -0.019 0.000 1.044 9 V CA -1.087 61.198 62.300 -0.026 0.000 1.095 9 V CB 0.631 32.428 31.823 -0.044 0.000 0.952 9 V HN 0.116 nan 8.190 nan 0.000 0.485 10 P HA 0.124 nan 4.420 nan 0.000 0.269 10 P C 0.509 177.804 177.300 -0.010 0.000 1.209 10 P CA -0.329 62.764 63.100 -0.011 0.000 0.776 10 P CB 0.525 32.218 31.700 -0.012 0.000 0.876 11 R N 4.181 124.682 120.500 0.001 0.000 2.117 11 R HA -0.201 4.139 4.340 -0.001 0.000 0.243 11 R C 1.832 178.134 176.300 0.003 0.000 1.143 11 R CA 2.391 58.496 56.100 0.009 0.000 0.968 11 R CB -1.597 28.713 30.300 0.017 0.000 0.863 11 R HN 0.509 nan 8.270 nan 0.000 0.444 12 A N -0.851 121.968 122.820 -0.002 0.000 2.070 12 A HA -0.053 4.266 4.320 -0.001 0.000 0.220 12 A C 1.924 179.497 177.584 -0.017 0.000 1.159 12 A CA 1.696 53.730 52.037 -0.005 0.000 0.656 12 A CB -0.333 18.663 19.000 -0.006 0.000 0.800 12 A HN 0.405 nan 8.150 nan 0.000 0.453 13 S N -0.778 114.905 115.700 -0.029 0.000 2.575 13 S HA 0.181 4.651 4.470 -0.001 0.000 0.215 13 S C 0.304 174.854 174.600 -0.084 0.000 0.966 13 S CA -0.129 58.039 58.200 -0.053 0.000 0.911 13 S CB 0.113 63.279 63.200 -0.057 0.000 0.780 13 S HN 0.213 nan 8.310 nan 0.000 0.514 14 V N 4.366 124.244 119.914 -0.060 0.000 2.385 14 V HA 0.256 4.375 4.120 -0.001 0.000 0.269 14 V C -2.333 173.742 176.094 -0.033 0.000 1.043 14 V CA -2.086 60.168 62.300 -0.076 0.000 0.906 14 V CB 0.432 32.263 31.823 0.014 0.000 0.995 14 V HN 0.113 nan 8.190 nan 0.000 0.467 15 P HA 0.092 nan 4.420 nan 0.000 0.266 15 P C 0.437 177.790 177.300 0.089 0.000 1.195 15 P CA -0.086 63.020 63.100 0.009 0.000 0.768 15 P CB 0.621 32.320 31.700 -0.002 0.000 0.838 16 D N 1.979 122.421 120.400 0.070 0.000 2.221 16 D HA -0.087 4.553 4.640 -0.001 0.000 0.204 16 D C 1.893 178.255 176.300 0.103 0.000 0.982 16 D CA 1.521 55.569 54.000 0.079 0.000 0.857 16 D CB -0.387 40.444 40.800 0.053 0.000 0.934 16 D HN 0.549 nan 8.370 nan 0.000 0.475 17 G N -0.974 107.894 108.800 0.115 0.000 3.141 17 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.218 17 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.218 17 G C 1.050 176.060 174.900 0.184 0.000 1.170 17 G CA -0.395 44.776 45.100 0.119 0.000 0.769 17 G HN 0.088 nan 8.290 nan 0.000 0.546 18 F N 1.565 121.537 119.950 0.037 0.000 2.126 18 F HA -0.009 4.517 4.527 -0.001 0.000 0.299 18 F C 2.327 178.164 175.800 0.063 0.000 1.096 18 F CA 1.022 59.051 58.000 0.048 0.000 1.255 18 F CB -0.151 38.881 39.000 0.053 0.000 0.997 18 F HN 0.080 nan 8.300 nan 0.000 0.479 19 L N -1.128 120.125 121.223 0.050 0.000 2.046 19 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 19 L C 2.508 179.348 176.870 -0.050 0.000 1.077 19 L CA 1.502 56.314 54.840 -0.046 0.000 0.747 19 L CB -1.013 41.067 42.059 0.035 0.000 0.896 19 L HN 0.017 nan 8.230 nan 0.000 0.432 20 S N -0.724 114.976 115.700 -0.000 0.000 2.383 20 S HA -0.201 4.268 4.470 -0.001 0.000 0.227 20 S C 1.887 176.474 174.600 -0.022 0.000 1.026 20 S CA 1.209 59.408 58.200 -0.002 0.000 0.981 20 S CB -0.084 63.129 63.200 0.021 0.000 0.818 20 S HN 0.427 nan 8.310 nan 0.000 0.472 21 E N 1.056 121.246 120.200 -0.016 0.000 2.072 21 E HA -0.108 4.242 4.350 -0.001 0.000 0.191 21 E C 1.952 178.496 176.600 -0.094 0.000 0.985 21 E CA 0.844 57.233 56.400 -0.018 0.000 0.801 21 E CB -0.145 29.593 29.700 0.064 0.000 0.750 21 E HN 0.403 nan 8.360 nan 0.000 0.452 22 L N 0.437 121.534 121.223 -0.209 0.000 2.046 22 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 22 L C 2.681 179.460 176.870 -0.152 0.000 1.077 22 L CA 1.634 56.322 54.840 -0.253 0.000 0.747 22 L CB -0.578 41.271 42.059 -0.350 0.000 0.896 22 L HN 0.231 nan 8.230 nan 0.000 0.432 23 T N -1.074 113.420 114.554 -0.098 0.000 2.635 23 T HA -0.232 4.118 4.350 -0.001 0.000 0.267 23 T C 1.920 176.583 174.700 -0.062 0.000 1.040 23 T CA 1.273 63.337 62.100 -0.059 0.000 1.156 23 T CB -0.158 68.692 68.868 -0.030 0.000 0.863 23 T HN 0.300 nan 8.240 nan 0.000 0.430 24 Q N 0.741 120.508 119.800 -0.055 0.000 2.050 24 Q HA -0.059 4.281 4.340 -0.001 0.000 0.202 24 Q C 2.598 178.566 176.000 -0.053 0.000 0.980 24 Q CA 1.209 56.984 55.803 -0.047 0.000 0.840 24 Q CB -0.407 28.313 28.738 -0.030 0.000 0.898 24 Q HN 0.545 nan 8.270 nan 0.000 0.424 25 Q N 0.279 120.040 119.800 -0.064 0.000 2.124 25 Q HA -0.036 4.304 4.340 -0.001 0.000 0.202 25 Q C 2.333 178.285 176.000 -0.079 0.000 0.977 25 Q CA 0.819 56.585 55.803 -0.063 0.000 0.850 25 Q CB -0.163 28.534 28.738 -0.069 0.000 0.901 25 Q HN 0.384 nan 8.270 nan 0.000 0.429 26 L N 0.006 121.155 121.223 -0.122 0.000 2.156 26 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 26 L C 2.424 179.240 176.870 -0.091 0.000 1.095 26 L CA 0.777 55.528 54.840 -0.148 0.000 0.770 26 L CB -0.515 41.425 42.059 -0.198 0.000 0.914 26 L HN 0.105 nan 8.230 nan 0.000 0.439 27 A N -0.267 122.509 122.820 -0.073 0.000 1.877 27 A HA -0.251 4.069 4.320 -0.001 0.000 0.216 27 A C 2.218 179.775 177.584 -0.046 0.000 1.186 27 A CA 1.557 53.556 52.037 -0.063 0.000 0.620 27 A CB -0.414 18.542 19.000 -0.073 0.000 0.822 27 A HN 0.457 nan 8.150 nan 0.000 0.443 28 Q N -0.696 119.082 119.800 -0.036 0.000 2.046 28 Q HA -0.063 4.276 4.340 -0.001 0.000 0.200 28 Q C 2.432 178.439 176.000 0.012 0.000 0.975 28 Q CA 1.347 57.139 55.803 -0.018 0.000 0.836 28 Q CB -0.390 28.338 28.738 -0.016 0.000 0.896 28 Q HN 0.669 nan 8.270 nan 0.000 0.428 29 A N 0.954 123.791 122.820 0.029 0.000 1.933 29 A HA -0.168 4.152 4.320 -0.001 0.000 0.218 29 A C 2.221 179.924 177.584 0.197 0.000 1.175 29 A CA 1.902 54.013 52.037 0.123 0.000 0.628 29 A CB -0.723 18.375 19.000 0.164 0.000 0.814 29 A HN 0.518 nan 8.150 nan 0.000 0.444 30 T N -4.850 109.763 114.554 0.097 0.000 3.060 30 T HA 0.400 4.749 4.350 -0.001 0.000 0.249 30 T C 1.384 176.117 174.700 0.055 0.000 1.079 30 T CA 1.064 63.227 62.100 0.104 0.000 1.013 30 T CB 0.074 68.951 68.868 0.015 0.000 0.975 30 T HN 1.689 nan 8.240 nan 0.000 0.518 31 G N 1.760 110.574 108.800 0.022 0.000 2.153 31 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.252 31 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.252 31 G C -0.077 174.808 174.900 -0.025 0.000 0.994 31 G CA 0.116 45.215 45.100 -0.002 0.000 0.698 31 G HN 0.589 nan 8.290 nan 0.000 0.521 32 K N 0.133 120.511 120.400 -0.037 0.000 2.156 32 K HA 0.533 4.852 4.320 -0.001 0.000 0.250 32 K C -2.528 173.944 176.600 -0.214 0.000 0.955 32 K CA -2.240 53.999 56.287 -0.080 0.000 0.855 32 K CB 1.480 34.002 32.500 0.037 0.000 1.101 32 K HN -0.029 nan 8.250 nan 0.000 0.434 33 P HA 0.091 nan 4.420 nan 0.000 0.269 33 P C -1.929 175.160 177.300 -0.351 0.000 1.209 33 P CA -1.053 61.772 63.100 -0.460 0.000 0.776 33 P CB 0.169 31.437 31.700 -0.720 0.000 0.876 34 P HA -0.224 nan 4.420 nan 0.000 0.217 34 P C 1.501 178.761 177.300 -0.066 0.000 1.148 34 P CA 1.300 64.338 63.100 -0.104 0.000 0.828 34 P CB 0.018 31.675 31.700 -0.072 0.000 0.783 35 Q N -1.596 118.148 119.800 -0.094 0.000 2.291 35 Q HA -0.186 4.154 4.340 -0.001 0.000 0.206 35 Q C 1.303 177.402 176.000 0.165 0.000 0.976 35 Q CA 1.536 57.355 55.803 0.028 0.000 0.875 35 Q CB -0.820 27.944 28.738 0.044 0.000 0.927 35 Q HN 0.289 nan 8.270 nan 0.000 0.450 36 Y N -0.598 119.656 120.300 -0.078 0.000 2.544 36 Y HA 0.133 4.683 4.550 -0.001 0.000 0.286 36 Y C 0.318 176.159 175.900 -0.097 0.000 1.141 36 Y CA -0.594 57.426 58.100 -0.134 0.000 1.299 36 Y CB 0.118 38.471 38.460 -0.179 0.000 1.030 36 Y HN 0.024 nan 8.280 nan 0.000 0.543 37 I N 0.827 121.450 120.570 0.089 0.000 2.342 37 I HA 0.405 4.575 4.170 -0.001 0.000 0.291 37 I C 0.373 176.521 176.117 0.052 0.000 1.010 37 I CA -0.945 60.383 61.300 0.047 0.000 1.308 37 I CB 0.553 38.558 38.000 0.008 0.000 1.400 37 I HN -0.100 nan 8.210 nan 0.000 0.488 38 A N 6.892 129.749 122.820 0.061 0.000 2.342 38 A HA 0.815 5.135 4.320 -0.001 0.000 0.323 38 A C -0.687 176.951 177.584 0.090 0.000 1.125 38 A CA -0.481 51.596 52.037 0.066 0.000 0.785 38 A CB 1.572 20.610 19.000 0.062 0.000 1.221 38 A HN 0.445 nan 8.150 nan 0.000 0.463 39 V N 2.240 122.205 119.914 0.086 0.000 2.789 39 V HA 0.525 4.644 4.120 -0.001 0.000 0.311 39 V C -0.601 175.574 176.094 0.134 0.000 1.073 39 V CA -0.469 61.902 62.300 0.119 0.000 0.921 39 V CB 1.974 33.848 31.823 0.084 0.000 1.009 39 V HN 1.023 nan 8.190 nan 0.000 0.426 40 H N 2.218 121.277 119.070 -0.018 0.000 2.934 40 H HA 0.733 5.288 4.556 -0.001 0.000 0.340 40 H C -2.068 173.229 175.328 -0.052 0.000 1.008 40 H CA -0.519 55.511 56.048 -0.031 0.000 1.317 40 H CB 2.145 31.881 29.762 -0.044 0.000 1.670 40 H HN 0.471 nan 8.280 nan 0.000 0.516 41 V N 6.142 126.140 119.914 0.141 0.000 2.487 41 V HA 0.249 4.369 4.120 -0.001 0.000 0.298 41 V C -0.439 175.656 176.094 0.001 0.000 1.028 41 V CA -0.735 61.583 62.300 0.031 0.000 0.860 41 V CB 1.683 33.611 31.823 0.177 0.000 0.991 41 V HN 0.530 nan 8.190 nan 0.000 0.427 42 V N 7.533 127.380 119.914 -0.112 0.000 2.305 42 V HA 0.406 4.525 4.120 -0.001 0.000 0.275 42 V C -2.061 174.016 176.094 -0.029 0.000 1.020 42 V CA -1.281 60.972 62.300 -0.078 0.000 0.811 42 V CB 1.374 33.090 31.823 -0.179 0.000 1.031 42 V HN 0.714 nan 8.190 nan 0.000 0.439 43 P HA 0.379 nan 4.420 nan 0.000 0.301 43 P C -0.302 177.000 177.300 0.004 0.000 1.309 43 P CA -0.145 62.958 63.100 0.006 0.000 0.782 43 P CB 0.885 32.594 31.700 0.015 0.000 1.282 44 D N -2.822 117.580 120.400 0.002 0.000 2.911 44 D HA -0.121 4.519 4.640 -0.001 0.000 0.227 44 D C -0.057 176.245 176.300 0.004 0.000 1.164 44 D CA 1.063 55.065 54.000 0.003 0.000 0.782 44 D CB -0.852 39.953 40.800 0.007 0.000 1.094 44 D HN 0.380 nan 8.370 nan 0.000 0.425 45 Q N -0.115 119.687 119.800 0.002 0.000 2.340 45 Q HA 0.356 4.695 4.340 -0.001 0.000 0.249 45 Q C 0.420 176.425 176.000 0.009 0.000 0.957 45 Q CA -0.516 55.290 55.803 0.004 0.000 0.882 45 Q CB 1.023 29.761 28.738 0.001 0.000 1.235 45 Q HN 0.213 nan 8.270 nan 0.000 0.439 46 L N 4.554 125.783 121.223 0.010 0.000 2.312 46 L HA 0.275 4.614 4.340 -0.001 0.000 0.287 46 L C -0.417 176.464 176.870 0.019 0.000 1.091 46 L CA 0.586 55.434 54.840 0.013 0.000 0.846 46 L CB -0.324 41.742 42.059 0.011 0.000 1.219 46 L HN 0.583 nan 8.230 nan 0.000 0.439 47 M N 3.151 122.766 119.600 0.026 0.000 2.622 47 M HA 0.949 5.429 4.480 -0.001 0.000 0.276 47 M C -1.200 175.129 176.300 0.049 0.000 1.265 47 M CA -0.841 54.482 55.300 0.038 0.000 0.850 47 M CB 2.104 34.735 32.600 0.051 0.000 1.720 47 M HN 0.273 nan 8.290 nan 0.000 0.465 48 A N 1.018 123.875 122.820 0.060 0.000 2.515 48 A HA 0.899 5.218 4.320 -0.001 0.000 0.298 48 A C -2.243 175.410 177.584 0.114 0.000 1.059 48 A CA -0.557 51.525 52.037 0.076 0.000 0.698 48 A CB 1.739 20.764 19.000 0.042 0.000 1.289 48 A HN 0.869 nan 8.150 nan 0.000 0.404 49 F N 1.461 121.394 119.950 -0.028 0.000 2.539 49 F HA 0.528 5.055 4.527 -0.001 0.000 0.328 49 F C 1.020 176.793 175.800 -0.045 0.000 1.148 49 F CA 0.741 58.709 58.000 -0.054 0.000 0.940 49 F CB 1.870 40.806 39.000 -0.106 0.000 1.194 49 F HN 1.439 nan 8.300 nan 0.000 0.438 50 G N 3.364 112.168 108.800 0.007 0.000 2.225 50 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.267 50 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.267 50 G C 1.020 175.956 174.900 0.060 0.000 1.024 50 G CA 0.466 45.606 45.100 0.068 0.000 0.784 50 G HN 2.161 nan 8.290 nan 0.000 0.507 51 G N -1.998 106.825 108.800 0.037 0.000 2.148 51 G HA2 0.050 4.010 3.960 -0.001 0.000 0.254 51 G HA3 0.050 4.010 3.960 -0.001 0.000 0.254 51 G C 0.474 175.400 174.900 0.042 0.000 0.981 51 G CA 1.476 46.595 45.100 0.032 0.000 0.670 51 G HN 2.252 nan 8.290 nan 0.000 0.528 52 S N -0.638 115.102 115.700 0.066 0.000 2.532 52 S HA 0.697 5.167 4.470 -0.001 0.000 0.301 52 S C 1.140 175.773 174.600 0.056 0.000 1.083 52 S CA 0.697 58.930 58.200 0.054 0.000 1.025 52 S CB 1.703 64.933 63.200 0.051 0.000 1.056 52 S HN 1.337 nan 8.310 nan 0.000 0.494 53 S N 2.352 118.071 115.700 0.033 0.000 2.597 53 S HA 0.277 4.746 4.470 -0.001 0.000 0.224 53 S C 0.204 174.811 174.600 0.012 0.000 0.955 53 S CA -0.480 57.736 58.200 0.027 0.000 0.933 53 S CB -0.194 63.017 63.200 0.018 0.000 0.788 53 S HN 0.685 nan 8.310 nan 0.000 0.488 54 E N 2.902 123.104 120.200 0.004 0.000 2.409 54 E HA 0.276 4.626 4.350 -0.001 0.000 0.257 54 E C -2.574 174.007 176.600 -0.032 0.000 1.150 54 E CA -2.241 54.148 56.400 -0.019 0.000 0.942 54 E CB -0.324 29.358 29.700 -0.031 0.000 0.979 54 E HN 0.173 nan 8.360 nan 0.000 0.447 55 P HA -0.081 nan 4.420 nan 0.000 0.261 55 P C -0.521 176.722 177.300 -0.094 0.000 1.173 55 P CA 0.411 63.477 63.100 -0.057 0.000 0.760 55 P CB 0.252 31.915 31.700 -0.061 0.000 0.783 56 C N 1.494 120.750 119.300 -0.074 0.000 3.332 56 C HA 0.956 5.416 4.460 -0.001 0.000 0.329 56 C C -1.183 173.784 174.990 -0.039 0.000 1.434 56 C CA -1.035 57.910 59.018 -0.121 0.000 1.314 56 C CB 1.214 28.909 27.740 -0.074 0.000 1.664 56 C HN 0.650 nan 8.230 nan 0.000 0.457 57 A N 0.808 123.615 122.820 -0.022 0.000 2.517 57 A HA 0.790 5.110 4.320 -0.001 0.000 0.297 57 A C -1.565 176.088 177.584 0.115 0.000 1.050 57 A CA -0.411 51.651 52.037 0.042 0.000 0.694 57 A CB 0.951 19.974 19.000 0.038 0.000 1.277 57 A HN 1.088 nan 8.150 nan 0.000 0.400 58 L N 1.797 123.083 121.223 0.105 0.000 2.319 58 L HA 0.575 4.914 4.340 -0.001 0.000 0.281 58 L C -0.683 176.209 176.870 0.037 0.000 1.005 58 L CA -0.502 54.421 54.840 0.139 0.000 0.828 58 L CB 1.376 43.513 42.059 0.131 0.000 1.227 58 L HN 0.806 nan 8.230 nan 0.000 0.415 59 C N 0.954 120.276 119.300 0.037 0.000 2.973 59 C HA 0.886 5.346 4.460 -0.001 0.000 0.329 59 C C 0.071 175.025 174.990 -0.059 0.000 1.327 59 C CA -0.783 58.180 59.018 -0.091 0.000 1.632 59 C CB 2.054 29.754 27.740 -0.066 0.000 2.098 59 C HN 0.843 nan 8.230 nan 0.000 0.469 60 S N 0.336 115.971 115.700 -0.108 0.000 2.536 60 S HA 0.765 5.234 4.470 -0.001 0.000 0.271 60 S C -1.540 173.131 174.600 0.119 0.000 1.134 60 S CA -0.527 57.690 58.200 0.028 0.000 0.897 60 S CB 1.473 64.797 63.200 0.207 0.000 1.094 60 S HN 0.822 nan 8.310 nan 0.000 0.473 61 L N 2.599 123.865 121.223 0.072 0.000 2.372 61 L HA 0.667 5.007 4.340 -0.001 0.000 0.274 61 L C -1.654 175.312 176.870 0.159 0.000 0.988 61 L CA -0.114 54.851 54.840 0.208 0.000 0.833 61 L CB 1.126 43.264 42.059 0.131 0.000 1.236 61 L HN 0.958 nan 8.230 nan 0.000 0.410 62 H N 2.462 121.651 119.070 0.199 0.000 2.472 62 H HA 0.863 5.418 4.556 -0.001 0.000 0.338 62 H C -0.664 174.728 175.328 0.107 0.000 1.133 62 H CA -0.395 55.767 56.048 0.189 0.000 1.216 62 H CB 1.959 31.786 29.762 0.109 0.000 1.497 62 H HN 0.586 nan 8.280 nan 0.000 0.500 63 S N 1.788 117.612 115.700 0.205 0.000 2.537 63 S HA 0.393 4.863 4.470 -0.001 0.000 0.271 63 S C -1.238 173.401 174.600 0.065 0.000 1.148 63 S CA -0.781 57.475 58.200 0.093 0.000 0.868 63 S CB 0.727 63.969 63.200 0.070 0.000 1.115 63 S HN 0.554 nan 8.310 nan 0.000 0.461 64 I N 4.314 124.872 120.570 -0.020 0.000 2.278 64 I HA 0.510 4.679 4.170 -0.001 0.000 0.296 64 I C 1.036 177.142 176.117 -0.019 0.000 1.121 64 I CA 0.676 61.956 61.300 -0.033 0.000 1.267 64 I CB -0.109 37.809 38.000 -0.136 0.000 1.447 64 I HN 1.031 nan 8.210 nan 0.000 0.509 65 G N 5.458 114.272 108.800 0.023 0.000 2.760 65 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.246 65 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.246 65 G C 0.248 175.181 174.900 0.055 0.000 1.359 65 G CA -0.680 44.436 45.100 0.028 0.000 0.861 65 G HN 0.573 nan 8.290 nan 0.000 0.541 66 K N -2.067 118.368 120.400 0.058 0.000 3.209 66 K HA -0.177 4.142 4.320 -0.001 0.000 0.289 66 K C 0.356 177.062 176.600 0.176 0.000 1.191 66 K CA 1.735 58.086 56.287 0.108 0.000 0.851 66 K CB -1.478 31.105 32.500 0.138 0.000 1.242 66 K HN 0.884 nan 8.250 nan 0.000 0.480 67 I N 0.218 120.850 120.570 0.103 0.000 2.498 67 I HA 0.661 4.830 4.170 -0.001 0.000 0.290 67 I C 0.816 176.926 176.117 -0.010 0.000 1.032 67 I CA -0.189 61.167 61.300 0.092 0.000 1.073 67 I CB 1.886 39.955 38.000 0.114 0.000 1.251 67 I HN 0.243 nan 8.210 nan 0.000 0.426 68 G N 2.853 111.597 108.800 -0.093 0.000 2.356 68 G HA2 0.412 4.371 3.960 -0.001 0.000 0.294 68 G HA3 0.412 4.371 3.960 -0.001 0.000 0.294 68 G C 0.421 175.220 174.900 -0.168 0.000 1.423 68 G CA -0.093 44.943 45.100 -0.108 0.000 0.806 68 G HN 0.714 nan 8.290 nan 0.000 0.527 69 G N 0.169 108.891 108.800 -0.129 0.000 2.553 69 G HA2 0.080 4.040 3.960 -0.001 0.000 0.218 69 G HA3 0.080 4.040 3.960 -0.001 0.000 0.218 69 G C 2.033 176.831 174.900 -0.170 0.000 1.195 69 G CA 2.829 47.850 45.100 -0.133 0.000 0.779 69 G HN 1.664 nan 8.290 nan 0.000 0.577 70 A N -0.002 122.720 122.820 -0.162 0.000 1.897 70 A HA -0.012 4.308 4.320 -0.001 0.000 0.215 70 A C 2.375 179.792 177.584 -0.280 0.000 1.181 70 A CA 1.904 53.834 52.037 -0.179 0.000 0.620 70 A CB -0.441 18.476 19.000 -0.139 0.000 0.821 70 A HN 0.480 nan 8.150 nan 0.000 0.443 71 Q N -0.188 119.402 119.800 -0.350 0.000 2.084 71 Q HA -0.184 4.155 4.340 -0.001 0.000 0.202 71 Q C 1.794 177.258 176.000 -0.893 0.000 0.978 71 Q CA 1.531 56.956 55.803 -0.630 0.000 0.844 71 Q CB -0.259 28.150 28.738 -0.549 0.000 0.898 71 Q HN 0.618 nan 8.270 nan 0.000 0.426 72 N N 0.620 118.943 118.700 -0.629 0.000 2.166 72 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 72 N C 1.534 176.788 175.510 -0.426 0.000 1.019 72 N CA 1.061 53.668 53.050 -0.740 0.000 0.856 72 N CB -0.155 37.836 38.487 -0.827 0.000 0.993 72 N HN 0.166 nan 8.380 nan 0.000 0.426 73 R N 0.002 120.331 120.500 -0.286 0.000 2.096 73 R HA 0.014 4.354 4.340 -0.001 0.000 0.235 73 R C 2.315 178.546 176.300 -0.116 0.000 1.127 73 R CA 1.147 57.162 56.100 -0.141 0.000 0.968 73 R CB -0.277 29.954 30.300 -0.115 0.000 0.861 73 R HN 0.130 nan 8.270 nan 0.000 0.440 74 S N -0.352 115.220 115.700 -0.213 0.000 2.371 74 S HA -0.094 4.376 4.470 -0.001 0.000 0.224 74 S C 1.769 176.345 174.600 -0.041 0.000 1.029 74 S CA 0.818 58.921 58.200 -0.161 0.000 0.978 74 S CB -0.189 62.859 63.200 -0.253 0.000 0.833 74 S HN 0.401 nan 8.310 nan 0.000 0.466 75 Y N 1.450 121.722 120.300 -0.046 0.000 2.224 75 Y HA -0.114 4.436 4.550 -0.001 0.000 0.289 75 Y C 3.039 178.996 175.900 0.095 0.000 1.146 75 Y CA 0.834 58.948 58.100 0.023 0.000 1.182 75 Y CB -0.349 38.169 38.460 0.098 0.000 0.983 75 Y HN 0.277 nan 8.280 nan 0.000 0.524 76 S N 0.128 116.000 115.700 0.285 0.000 2.382 76 S HA -0.185 4.284 4.470 -0.001 0.000 0.228 76 S C 1.769 176.455 174.600 0.144 0.000 1.027 76 S CA 1.371 59.722 58.200 0.250 0.000 0.991 76 S CB -0.206 63.127 63.200 0.221 0.000 0.823 76 S HN 0.422 nan 8.310 nan 0.000 0.469 77 K N 0.657 121.113 120.400 0.095 0.000 2.062 77 K HA 0.008 4.328 4.320 -0.001 0.000 0.205 77 K C 2.120 178.757 176.600 0.061 0.000 1.051 77 K CA 0.884 57.208 56.287 0.061 0.000 0.941 77 K CB -0.357 32.161 32.500 0.031 0.000 0.719 77 K HN 0.180 nan 8.250 nan 0.000 0.440 78 L N 1.550 122.814 121.223 0.069 0.000 1.989 78 L HA -0.167 4.172 4.340 -0.001 0.000 0.211 78 L C 1.875 178.764 176.870 0.031 0.000 1.071 78 L CA 1.662 56.531 54.840 0.047 0.000 0.749 78 L CB -0.325 41.768 42.059 0.057 0.000 0.890 78 L HN 0.116 nan 8.230 nan 0.000 0.431 79 L N -1.710 119.532 121.223 0.031 0.000 2.072 79 L HA -0.213 4.126 4.340 -0.001 0.000 0.205 79 L C 2.603 179.532 176.870 0.098 0.000 1.079 79 L CA 1.104 55.953 54.840 0.015 0.000 0.752 79 L CB -0.826 41.222 42.059 -0.019 0.000 0.906 79 L HN 0.363 nan 8.230 nan 0.000 0.436 80 C N 0.260 119.619 119.300 0.099 0.000 2.425 80 C HA -0.084 4.376 4.460 -0.001 0.000 0.277 80 C C 2.907 177.938 174.990 0.068 0.000 1.280 80 C CA 0.883 59.952 59.018 0.084 0.000 1.744 80 C CB -1.467 26.313 27.740 0.068 0.000 1.989 80 C HN 0.705 nan 8.230 nan 0.000 0.491 81 G N 0.251 109.088 108.800 0.063 0.000 2.418 81 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.217 81 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.217 81 G C 1.561 176.506 174.900 0.076 0.000 1.158 81 G CA 0.593 45.725 45.100 0.053 0.000 0.771 81 G HN 0.512 nan 8.290 nan 0.000 0.545 82 L N -0.164 121.126 121.223 0.112 0.000 2.056 82 L HA 0.053 4.393 4.340 -0.001 0.000 0.207 82 L C 2.888 179.899 176.870 0.236 0.000 1.078 82 L CA 0.511 55.473 54.840 0.204 0.000 0.749 82 L CB -0.325 41.873 42.059 0.233 0.000 0.901 82 L HN 0.172 nan 8.230 nan 0.000 0.433 83 L N -0.660 120.693 121.223 0.217 0.000 2.093 83 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 83 L C 2.849 179.734 176.870 0.025 0.000 1.085 83 L CA 1.042 55.972 54.840 0.150 0.000 0.755 83 L CB -0.730 41.425 42.059 0.160 0.000 0.904 83 L HN 0.234 nan 8.230 nan 0.000 0.435 84 A N -0.102 122.735 122.820 0.027 0.000 1.877 84 A HA -0.252 4.068 4.320 -0.001 0.000 0.216 84 A C 2.287 179.858 177.584 -0.022 0.000 1.186 84 A CA 1.929 53.961 52.037 -0.008 0.000 0.620 84 A CB -0.460 18.539 19.000 -0.001 0.000 0.822 84 A HN 0.468 nan 8.150 nan 0.000 0.443 85 E N -0.982 119.215 120.200 -0.005 0.000 2.033 85 E HA -0.161 4.189 4.350 -0.001 0.000 0.189 85 E C 2.196 178.761 176.600 -0.058 0.000 0.979 85 E CA 0.667 57.057 56.400 -0.017 0.000 0.802 85 E CB -0.026 29.680 29.700 0.011 0.000 0.763 85 E HN 0.317 nan 8.360 nan 0.000 0.449 86 R N 0.086 120.529 120.500 -0.094 0.000 2.119 86 R HA 0.056 4.396 4.340 -0.001 0.000 0.222 86 R C 2.107 178.209 176.300 -0.330 0.000 1.088 86 R CA 0.714 56.670 56.100 -0.240 0.000 0.984 86 R CB -0.235 29.811 30.300 -0.422 0.000 0.884 86 R HN 0.326 nan 8.270 nan 0.000 0.447 87 L N -0.053 120.994 121.223 -0.294 0.000 2.693 87 L HA 0.290 4.629 4.340 -0.001 0.000 0.235 87 L C -0.005 176.788 176.870 -0.128 0.000 1.127 87 L CA -0.166 54.533 54.840 -0.235 0.000 0.914 87 L CB 0.185 42.107 42.059 -0.228 0.000 1.193 87 L HN 0.062 nan 8.230 nan 0.000 0.502 88 R N 0.571 121.011 120.500 -0.100 0.000 3.531 88 R HA -0.147 4.192 4.340 -0.001 0.000 0.280 88 R C -0.403 175.857 176.300 -0.068 0.000 1.130 88 R CA 0.492 56.550 56.100 -0.071 0.000 0.757 88 R CB -2.131 28.129 30.300 -0.066 0.000 1.218 88 R HN 0.287 nan 8.270 nan 0.000 0.454 89 I N 0.265 120.795 120.570 -0.067 0.000 2.336 89 I HA 0.120 4.289 4.170 -0.001 0.000 0.292 89 I C 0.976 177.044 176.117 -0.081 0.000 0.991 89 I CA -0.420 60.834 61.300 -0.077 0.000 1.227 89 I CB 1.814 39.773 38.000 -0.069 0.000 1.366 89 I HN 0.047 nan 8.210 nan 0.000 0.466 90 S N 8.235 123.872 115.700 -0.106 0.000 2.537 90 S HA 0.136 4.605 4.470 -0.001 0.000 0.286 90 S C -0.972 173.550 174.600 -0.130 0.000 1.299 90 S CA -1.111 57.025 58.200 -0.107 0.000 1.067 90 S CB 0.697 63.825 63.200 -0.119 0.000 0.864 90 S HN 0.481 nan 8.310 nan 0.000 0.494 91 P HA -0.122 nan 4.420 nan 0.000 0.221 91 P C 0.409 177.644 177.300 -0.108 0.000 1.145 91 P CA 1.025 64.084 63.100 -0.068 0.000 0.795 91 P CB -0.149 31.538 31.700 -0.022 0.000 0.775 92 D N -0.992 119.321 120.400 -0.146 0.000 2.319 92 D HA -0.044 4.596 4.640 -0.001 0.000 0.230 92 D C 1.082 177.118 176.300 -0.440 0.000 1.094 92 D CA 0.071 53.968 54.000 -0.171 0.000 0.856 92 D CB -0.525 40.220 40.800 -0.091 0.000 0.915 92 D HN 0.189 nan 8.370 nan 0.000 0.517 93 R N 0.045 120.171 120.500 -0.622 0.000 2.700 93 R HA 0.334 4.674 4.340 -0.001 0.000 0.399 93 R C -0.955 174.730 176.300 -1.025 0.000 1.115 93 R CA -0.251 55.061 56.100 -1.313 0.000 1.058 93 R CB 1.484 31.302 30.300 -0.802 0.000 1.389 93 R HN -0.015 nan 8.270 nan 0.000 0.582 94 V N 0.894 120.469 119.914 -0.565 0.000 2.588 94 V HA 0.398 4.518 4.120 -0.001 0.000 0.304 94 V C -0.836 175.315 176.094 0.096 0.000 1.042 94 V CA -0.758 61.455 62.300 -0.145 0.000 0.877 94 V CB 2.050 33.861 31.823 -0.021 0.000 0.996 94 V HN 0.211 nan 8.190 nan 0.000 0.425 95 Y N 4.482 124.918 120.300 0.226 0.000 2.376 95 Y HA 0.681 5.231 4.550 -0.001 0.000 0.340 95 Y C -0.206 175.743 175.900 0.081 0.000 0.965 95 Y CA -1.012 57.201 58.100 0.189 0.000 1.078 95 Y CB 2.390 40.970 38.460 0.201 0.000 1.193 95 Y HN 0.472 nan 8.280 nan 0.000 0.452 96 I N 3.733 124.414 120.570 0.185 0.000 2.439 96 I HA 0.227 4.397 4.170 -0.001 0.000 0.283 96 I C -1.045 174.898 176.117 -0.290 0.000 1.023 96 I CA -0.437 60.822 61.300 -0.068 0.000 1.100 96 I CB 1.550 39.462 38.000 -0.147 0.000 1.238 96 I HN 0.596 nan 8.210 nan 0.000 0.445 97 N N 5.585 124.118 118.700 -0.278 0.000 2.434 97 N HA 0.384 5.124 4.740 -0.001 0.000 0.272 97 N C -1.405 173.730 175.510 -0.626 0.000 1.040 97 N CA -0.484 52.333 53.050 -0.387 0.000 0.956 97 N CB 0.899 39.239 38.487 -0.245 0.000 1.108 97 N HN 0.383 nan 8.380 nan 0.000 0.481 98 Y N 1.929 121.979 120.300 -0.417 0.000 2.342 98 Y HA 0.327 4.876 4.550 -0.001 0.000 0.334 98 Y C -0.663 174.877 175.900 -0.600 0.000 1.067 98 Y CA -0.500 57.408 58.100 -0.320 0.000 1.128 98 Y CB 0.774 39.172 38.460 -0.103 0.000 1.200 98 Y HN 0.428 nan 8.280 nan 0.000 0.464 99 Y N 1.304 121.580 120.300 -0.041 0.000 2.338 99 Y HA 0.219 4.769 4.550 -0.001 0.000 0.333 99 Y C -0.605 175.317 175.900 0.036 0.000 0.968 99 Y CA -1.447 56.614 58.100 -0.064 0.000 1.123 99 Y CB 1.424 39.731 38.460 -0.255 0.000 1.165 99 Y HN 0.501 nan 8.280 nan 0.000 0.452 100 D N 4.418 124.924 120.400 0.176 0.000 2.411 100 D HA 0.206 4.846 4.640 -0.001 0.000 0.225 100 D C -0.558 175.829 176.300 0.144 0.000 1.156 100 D CA -0.203 53.878 54.000 0.136 0.000 0.874 100 D CB 0.550 41.401 40.800 0.086 0.000 1.034 100 D HN 0.313 nan 8.370 nan 0.000 0.502 101 M N 2.536 122.225 119.600 0.149 0.000 2.216 101 M HA 0.236 4.716 4.480 -0.001 0.000 0.356 101 M C 0.190 176.544 176.300 0.089 0.000 1.205 101 M CA -0.613 54.767 55.300 0.133 0.000 1.122 101 M CB 0.575 33.262 32.600 0.145 0.000 1.571 101 M HN 0.165 nan 8.290 nan 0.000 0.464 102 N N 1.440 120.192 118.700 0.086 0.000 2.520 102 N HA 0.257 4.996 4.740 -0.001 0.000 0.273 102 N C 0.918 176.478 175.510 0.085 0.000 1.155 102 N CA -0.018 53.075 53.050 0.071 0.000 0.967 102 N CB 1.019 39.545 38.487 0.065 0.000 1.092 102 N HN 0.751 nan 8.380 nan 0.000 0.457 103 A N 2.213 125.083 122.820 0.084 0.000 1.978 103 A HA -0.169 4.150 4.320 -0.001 0.000 0.220 103 A C 1.923 179.602 177.584 0.159 0.000 1.170 103 A CA 2.020 54.139 52.037 0.137 0.000 0.636 103 A CB -0.720 18.359 19.000 0.130 0.000 0.810 103 A HN 0.718 nan 8.150 nan 0.000 0.448 104 A N -0.502 122.380 122.820 0.104 0.000 2.121 104 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 104 A C 1.387 179.017 177.584 0.076 0.000 1.154 104 A CA 1.295 53.381 52.037 0.081 0.000 0.679 104 A CB -0.322 18.712 19.000 0.057 0.000 0.795 104 A HN 0.497 nan 8.150 nan 0.000 0.458 105 N N -0.337 118.415 118.700 0.087 0.000 2.238 105 N HA 0.205 4.945 4.740 -0.001 0.000 0.222 105 N C -0.903 174.662 175.510 0.093 0.000 1.133 105 N CA 0.285 53.380 53.050 0.075 0.000 0.854 105 N CB 1.117 39.645 38.487 0.067 0.000 1.041 105 N HN 0.131 nan 8.380 nan 0.000 0.510 106 V N 0.291 120.291 119.914 0.143 0.000 2.380 106 V HA 0.552 4.672 4.120 -0.001 0.000 0.286 106 V C 0.568 176.775 176.094 0.187 0.000 1.015 106 V CA -1.124 61.295 62.300 0.197 0.000 0.834 106 V CB 1.406 33.413 31.823 0.306 0.000 1.009 106 V HN 0.116 nan 8.190 nan 0.000 0.428 107 G N 3.112 111.976 108.800 0.107 0.000 2.420 107 G HA2 0.546 4.505 3.960 -0.001 0.000 0.284 107 G HA3 0.546 4.505 3.960 -0.001 0.000 0.284 107 G C -1.449 173.516 174.900 0.109 0.000 1.177 107 G CA -0.355 44.769 45.100 0.041 0.000 0.841 107 G HN 0.854 nan 8.290 nan 0.000 0.527 108 W N 2.236 123.385 121.300 -0.253 0.000 3.818 108 W HA 0.383 5.043 4.660 -0.000 0.000 0.283 108 W C -0.130 176.234 176.519 -0.258 0.000 1.265 108 W CA -0.838 56.362 57.345 -0.242 0.000 1.226 108 W CB 0.492 29.752 29.460 -0.333 0.000 1.281 108 W HN 0.810 nan 8.180 nan 0.000 0.539 109 N N 4.932 123.048 118.700 -0.972 0.000 2.714 109 N HA -0.328 4.412 4.740 -0.001 0.000 0.253 109 N C 0.291 175.481 175.510 -0.534 0.000 1.024 109 N CA 1.642 54.089 53.050 -1.006 0.000 0.726 109 N CB -1.001 36.368 38.487 -1.864 0.000 0.908 109 N HN 0.928 nan 8.380 nan 0.000 0.542 110 N N -1.968 116.532 118.700 -0.334 0.000 2.900 110 N HA -0.228 4.511 4.740 -0.001 0.000 0.240 110 N C -0.378 175.026 175.510 -0.176 0.000 0.953 110 N CA 1.212 54.133 53.050 -0.215 0.000 0.950 110 N CB -0.784 37.586 38.487 -0.196 0.000 1.102 110 N HN 0.504 nan 8.380 nan 0.000 0.593 111 S N -1.751 113.828 115.700 -0.202 0.000 3.121 111 S HA 0.753 5.223 4.470 -0.001 0.000 0.324 111 S C -0.798 173.713 174.600 -0.149 0.000 1.192 111 S CA 0.156 58.267 58.200 -0.147 0.000 0.937 111 S CB 1.463 64.579 63.200 -0.141 0.000 1.336 111 S HN 0.275 nan 8.310 nan 0.000 0.664 112 T N -1.121 113.355 114.554 -0.130 0.000 2.888 112 T HA 0.619 4.969 4.350 -0.001 0.000 0.288 112 T C 0.005 174.604 174.700 -0.169 0.000 1.063 112 T CA -0.500 61.528 62.100 -0.120 0.000 1.010 112 T CB 0.593 69.459 68.868 -0.002 0.000 1.214 112 T HN 0.369 nan 8.240 nan 0.000 0.533 113 F N 0.935 120.931 119.950 0.076 0.000 2.780 113 F HA 0.425 4.951 4.527 -0.000 0.000 0.299 113 F C 2.021 177.838 175.800 0.029 0.000 1.146 113 F CA 0.048 58.075 58.000 0.046 0.000 1.428 113 F CB -0.363 38.629 39.000 -0.014 0.000 1.115 113 F HN 0.794 nan 8.300 nan 0.000 0.583 114 A N 0.000 122.915 122.820 0.158 0.000 2.254 114 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 114 A CA 0.000 52.100 52.037 0.104 0.000 0.836 114 A CB 0.000 19.044 19.000 0.073 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486