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 1vg9_1_D DATA FIRST_RESID 6 DATA SEQUENCE KVLLKVIILG DSGVGKTSLM NQYVNKKFSN QYXXXIGADF LTKEVMVDDR DATA SEQUENCE LVTMQIWDTA GQERFQSLGV AFYRGADCCV LVFDVTAPNT FKTLDSWRDE DATA SEQUENCE FLIQASPRDP ENFPFVVLGN KIDLENRQVA TKRAQAWCYS KNNIPYFETS DATA SEQUENCE AKEAINVEQA FQTIARNALK QETEVE 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.613 176.600 0.021 0.000 0.988 6 K CA 0.000 56.298 56.287 0.018 0.000 0.838 6 K CB 0.000 32.510 32.500 0.017 0.000 1.064 7 V N 1.792 121.721 119.914 0.024 0.000 2.483 7 V HA 0.721 4.841 4.120 0.000 0.000 0.297 7 V C -0.205 175.910 176.094 0.036 0.000 1.027 7 V CA -0.991 61.326 62.300 0.028 0.000 0.855 7 V CB 1.641 33.479 31.823 0.025 0.000 0.995 7 V HN 0.807 nan 8.190 nan 0.000 0.424 8 L N 6.070 127.318 121.223 0.042 0.000 2.305 8 L HA 0.686 5.026 4.340 0.000 0.000 0.284 8 L C -1.057 175.851 176.870 0.063 0.000 1.013 8 L CA -0.327 54.547 54.840 0.056 0.000 0.819 8 L CB 1.160 43.255 42.059 0.059 0.000 1.227 8 L HN 0.597 nan 8.230 nan 0.000 0.417 9 L N 5.257 126.526 121.223 0.077 0.000 2.282 9 L HA 0.480 4.820 4.340 0.000 0.000 0.288 9 L C -0.217 176.725 176.870 0.121 0.000 1.033 9 L CA -0.554 54.336 54.840 0.083 0.000 0.807 9 L CB 1.445 43.548 42.059 0.073 0.000 1.209 9 L HN 0.572 nan 8.230 nan 0.000 0.423 10 K N 3.255 123.727 120.400 0.119 0.000 2.262 10 K HA 0.511 4.831 4.320 0.000 0.000 0.282 10 K C -1.257 175.438 176.600 0.159 0.000 1.066 10 K CA -0.425 55.960 56.287 0.164 0.000 0.901 10 K CB 1.077 33.613 32.500 0.059 0.000 1.089 10 K HN 0.383 nan 8.250 nan 0.000 0.476 11 V N 7.056 127.109 119.914 0.231 0.000 2.495 11 V HA 0.441 4.561 4.120 0.000 0.000 0.298 11 V C -0.011 176.216 176.094 0.221 0.000 1.031 11 V CA -0.835 61.579 62.300 0.190 0.000 0.871 11 V CB 1.250 33.192 31.823 0.199 0.000 0.988 11 V HN 0.777 nan 8.190 nan 0.000 0.432 12 I N 2.625 123.273 120.570 0.129 0.000 2.846 12 I HA 0.728 4.898 4.170 0.000 0.000 0.307 12 I C -1.045 175.167 176.117 0.158 0.000 1.053 12 I CA -0.964 60.403 61.300 0.112 0.000 1.050 12 I CB 2.427 40.339 38.000 -0.147 0.000 1.239 12 I HN 0.432 nan 8.210 nan 0.000 0.439 13 I N 4.704 125.408 120.570 0.223 0.000 2.439 13 I HA 0.382 4.552 4.170 0.000 0.000 0.283 13 I C -0.962 175.215 176.117 0.099 0.000 1.023 13 I CA -0.508 60.881 61.300 0.148 0.000 1.100 13 I CB 1.669 39.762 38.000 0.154 0.000 1.238 13 I HN 0.410 nan 8.210 nan 0.000 0.445 14 L N 4.880 126.116 121.223 0.022 0.000 2.332 14 L HA 0.984 5.324 4.340 0.000 0.000 0.269 14 L C 0.499 177.130 176.870 -0.398 0.000 1.016 14 L CA -0.104 54.611 54.840 -0.208 0.000 0.809 14 L CB 1.758 43.797 42.059 -0.033 0.000 1.280 14 L HN 0.783 nan 8.230 nan 0.000 0.447 15 G N 0.175 108.399 108.800 -0.959 0.000 2.347 15 G HA2 0.139 4.099 3.960 0.000 0.000 0.321 15 G HA3 0.139 4.099 3.960 0.000 0.000 0.321 15 G C -1.767 172.755 174.900 -0.630 0.000 1.412 15 G CA -0.992 43.657 45.100 -0.752 0.000 0.990 15 G HN 0.418 nan 8.290 nan 0.000 0.637 16 D N 0.156 120.466 120.400 -0.151 0.000 2.361 16 D HA 0.474 5.114 4.640 0.000 0.000 0.239 16 D C 0.997 177.278 176.300 -0.031 0.000 1.200 16 D CA 0.291 54.318 54.000 0.046 0.000 0.915 16 D CB 0.957 41.858 40.800 0.168 0.000 1.170 16 D HN 0.360 nan 8.370 nan 0.000 0.444 17 S N -0.433 115.255 115.700 -0.019 0.000 2.560 17 S HA 0.393 4.863 4.470 0.000 0.000 0.284 17 S C 1.351 175.944 174.600 -0.012 0.000 1.327 17 S CA 0.403 58.578 58.200 -0.042 0.000 1.055 17 S CB 0.881 64.037 63.200 -0.074 0.000 0.868 17 S HN 0.688 nan 8.310 nan 0.000 0.506 18 G N 0.703 109.499 108.800 -0.008 0.000 2.176 18 G HA2 -0.298 3.662 3.960 0.000 0.000 0.253 18 G HA3 -0.298 3.662 3.960 0.000 0.000 0.253 18 G C 0.716 175.634 174.900 0.030 0.000 0.979 18 G CA 0.302 45.410 45.100 0.014 0.000 0.641 18 G HN 1.241 nan 8.290 nan 0.000 0.530 19 V N -2.452 117.476 119.914 0.025 0.000 3.129 19 V HA 0.553 4.673 4.120 0.000 0.000 0.259 19 V C 1.963 178.073 176.094 0.026 0.000 1.116 19 V CA 1.625 63.944 62.300 0.032 0.000 1.127 19 V CB -0.101 31.743 31.823 0.034 0.000 0.742 19 V HN 2.227 nan 8.190 nan 0.000 0.474 20 G N 0.184 109.004 108.800 0.034 0.000 2.148 20 G HA2 -0.199 3.761 3.960 0.000 0.000 0.157 20 G HA3 -0.199 3.761 3.960 0.000 0.000 0.157 20 G C 0.573 175.509 174.900 0.060 0.000 1.012 20 G CA 0.272 45.409 45.100 0.061 0.000 0.677 20 G HN 0.446 nan 8.290 nan 0.000 0.506 21 K N -0.213 120.208 120.400 0.035 0.000 2.020 21 K HA -0.117 4.203 4.320 0.000 0.000 0.212 21 K C 2.537 179.184 176.600 0.078 0.000 1.050 21 K CA 2.049 58.365 56.287 0.049 0.000 0.929 21 K CB -0.357 32.150 32.500 0.011 0.000 0.714 21 K HN 0.324 nan 8.250 nan 0.000 0.443 22 T N 0.808 115.394 114.554 0.053 0.000 2.788 22 T HA -0.095 4.255 4.350 0.000 0.000 0.268 22 T C 2.099 176.829 174.700 0.049 0.000 1.044 22 T CA 1.484 63.612 62.100 0.047 0.000 1.139 22 T CB -0.139 68.738 68.868 0.016 0.000 0.867 22 T HN 0.149 nan 8.240 nan 0.000 0.454 23 S N 1.039 116.780 115.700 0.068 0.000 2.402 23 S HA 0.121 4.591 4.470 0.000 0.000 0.229 23 S C 1.979 176.670 174.600 0.150 0.000 1.021 23 S CA 0.559 58.828 58.200 0.115 0.000 0.974 23 S CB -0.334 63.007 63.200 0.234 0.000 0.800 23 S HN 0.345 nan 8.310 nan 0.000 0.484 24 L N 0.905 122.212 121.223 0.140 0.000 2.056 24 L HA -0.086 4.254 4.340 0.000 0.000 0.207 24 L C 2.545 179.496 176.870 0.135 0.000 1.078 24 L CA 1.208 56.145 54.840 0.162 0.000 0.749 24 L CB -0.378 41.796 42.059 0.191 0.000 0.901 24 L HN 0.390 nan 8.230 nan 0.000 0.433 25 M N 0.060 119.730 119.600 0.116 0.000 2.067 25 M HA -0.249 4.231 4.480 0.000 0.000 0.260 25 M C 1.899 178.181 176.300 -0.030 0.000 1.069 25 M CA 2.072 57.397 55.300 0.041 0.000 1.117 25 M CB -0.299 32.350 32.600 0.082 0.000 1.334 25 M HN 0.275 nan 8.290 nan 0.000 0.407 26 N N -0.477 118.218 118.700 -0.008 0.000 2.149 26 N HA -0.265 4.475 4.740 0.000 0.000 0.188 26 N C 1.772 177.266 175.510 -0.028 0.000 1.019 26 N CA 1.456 54.485 53.050 -0.036 0.000 0.857 26 N CB -0.156 38.312 38.487 -0.031 0.000 0.997 26 N HN 0.377 nan 8.380 nan 0.000 0.426 27 Q N 0.538 120.356 119.800 0.030 0.000 2.016 27 Q HA -0.188 4.152 4.340 0.000 0.000 0.200 27 Q C 1.838 177.834 176.000 -0.006 0.000 0.978 27 Q CA 1.491 57.322 55.803 0.046 0.000 0.833 27 Q CB -0.576 28.222 28.738 0.099 0.000 0.895 27 Q HN 0.457 nan 8.270 nan 0.000 0.427 28 Y N -0.064 120.104 120.300 -0.221 0.000 2.070 28 Y HA -0.200 4.350 4.550 0.000 0.000 0.280 28 Y C 1.985 177.716 175.900 -0.283 0.000 1.148 28 Y CA 1.945 59.831 58.100 -0.357 0.000 1.125 28 Y CB -0.697 37.226 38.460 -0.896 0.000 0.975 28 Y HN 0.018 nan 8.280 nan 0.000 0.492 29 V N 1.072 120.712 119.914 -0.457 0.000 2.244 29 V HA -0.279 3.841 4.120 0.000 0.000 0.244 29 V C 1.886 177.800 176.094 -0.299 0.000 1.042 29 V CA 2.324 64.340 62.300 -0.474 0.000 1.006 29 V CB -0.715 30.926 31.823 -0.304 0.000 0.641 29 V HN 0.436 nan 8.190 nan 0.000 0.446 30 N N -0.441 118.145 118.700 -0.190 0.000 2.422 30 N HA -0.008 4.732 4.740 0.000 0.000 0.181 30 N C 0.450 175.901 175.510 -0.099 0.000 1.080 30 N CA 0.160 53.129 53.050 -0.134 0.000 0.893 30 N CB 0.028 38.453 38.487 -0.104 0.000 0.973 30 N HN 0.374 nan 8.380 nan 0.000 0.456 31 K N 0.224 120.571 120.400 -0.089 0.000 3.069 31 K HA -0.207 4.113 4.320 0.000 0.000 0.267 31 K C -0.054 176.542 176.600 -0.007 0.000 1.082 31 K CA 0.666 56.927 56.287 -0.045 0.000 0.782 31 K CB -1.788 30.677 32.500 -0.058 0.000 1.230 31 K HN 0.451 nan 8.250 nan 0.000 0.488 32 K N 0.211 120.616 120.400 0.008 0.000 2.427 32 K HA 0.475 4.795 4.320 0.000 0.000 0.252 32 K C -1.477 175.184 176.600 0.101 0.000 0.931 32 K CA -0.779 55.530 56.287 0.036 0.000 0.793 32 K CB 1.173 33.665 32.500 -0.014 0.000 1.211 32 K HN -0.031 nan 8.250 nan 0.000 0.426 33 F N 4.188 124.121 119.950 -0.029 0.000 2.434 33 F HA 0.268 4.795 4.527 0.000 0.000 0.367 33 F C -0.195 175.593 175.800 -0.020 0.000 1.093 33 F CA -0.419 57.568 58.000 -0.022 0.000 1.085 33 F CB 0.837 39.827 39.000 -0.016 0.000 1.322 33 F HN 0.571 nan 8.300 nan 0.000 0.452 34 S N 3.934 119.371 115.700 -0.439 0.000 2.608 34 S HA 0.363 4.834 4.470 0.000 0.000 0.261 34 S C -0.163 174.132 174.600 -0.509 0.000 1.314 34 S CA -0.487 57.503 58.200 -0.351 0.000 0.992 34 S CB 1.019 64.074 63.200 -0.242 0.000 0.935 34 S HN 0.719 nan 8.310 nan 0.000 0.564 35 N N 0.933 119.483 118.700 -0.251 0.000 2.805 35 N HA 0.092 4.832 4.740 0.000 0.000 0.216 35 N C 0.002 175.457 175.510 -0.092 0.000 1.447 35 N CA -0.220 52.725 53.050 -0.175 0.000 0.785 35 N CB 0.937 39.385 38.487 -0.064 0.000 1.458 35 N HN 0.744 nan 8.380 nan 0.000 0.547 36 Q N 0.033 119.775 119.800 -0.097 0.000 2.065 36 Q HA 0.350 4.691 4.340 0.000 0.000 0.289 36 Q C 0.615 176.588 176.000 -0.045 0.000 0.980 36 Q CA 0.475 56.242 55.803 -0.061 0.000 0.848 36 Q CB 0.095 28.796 28.738 -0.062 0.000 1.433 36 Q HN 0.271 nan 8.270 nan 0.000 0.488 42 G N 0.811 109.598 108.800 -0.022 0.000 2.188 42 G HA2 0.502 4.462 3.960 0.000 0.000 0.112 42 G HA3 0.502 4.462 3.960 0.000 0.000 0.112 42 G C 0.204 175.085 174.900 -0.032 0.000 1.048 42 G CA 0.183 45.269 45.100 -0.022 0.000 0.720 42 G HN 2.596 nan 8.290 nan 0.000 0.487 43 A N 0.144 122.952 122.820 -0.020 0.000 2.396 43 A HA 0.610 4.930 4.320 0.000 0.000 0.279 43 A C 0.797 178.393 177.584 0.020 0.000 1.165 43 A CA 1.013 53.038 52.037 -0.019 0.000 0.824 43 A CB 0.612 19.609 19.000 -0.006 0.000 1.100 43 A HN 0.308 nan 8.150 nan 0.000 0.516 44 D N 1.550 121.942 120.400 -0.013 0.000 3.013 44 D HA 0.404 5.045 4.640 0.000 0.000 0.235 44 D C -0.185 176.171 176.300 0.094 0.000 1.540 44 D CA 0.988 55.032 54.000 0.073 0.000 1.303 44 D CB 0.324 41.118 40.800 -0.010 0.000 0.980 44 D HN 0.548 nan 8.370 nan 0.000 0.250 45 F N -0.369 119.424 119.950 -0.262 0.000 2.645 45 F HA 0.650 5.177 4.527 0.000 0.000 0.310 45 F C -1.765 173.838 175.800 -0.329 0.000 1.102 45 F CA -1.180 56.560 58.000 -0.433 0.000 0.952 45 F CB 1.139 39.471 39.000 -1.114 0.000 1.326 45 F HN -0.102 nan 8.300 nan 0.000 0.456 46 L N 2.020 123.164 121.223 -0.131 0.000 2.381 46 L HA 0.743 5.084 4.340 0.000 0.000 0.268 46 L C -0.557 176.288 176.870 -0.042 0.000 0.997 46 L CA -0.880 53.866 54.840 -0.156 0.000 0.818 46 L CB 2.792 44.767 42.059 -0.139 0.000 1.310 46 L HN 0.948 nan 8.230 nan 0.000 0.416 47 T N -0.624 113.898 114.554 -0.053 0.000 2.888 47 T HA 0.645 4.995 4.350 0.000 0.000 0.284 47 T C -0.695 173.972 174.700 -0.054 0.000 1.017 47 T CA -0.886 61.213 62.100 -0.002 0.000 1.022 47 T CB 2.394 71.285 68.868 0.038 0.000 1.013 47 T HN 0.590 nan 8.240 nan 0.000 0.465 48 K N 1.344 121.723 120.400 -0.034 0.000 2.535 48 K HA 0.281 4.601 4.320 0.000 0.000 0.251 48 K C -0.995 175.589 176.600 -0.028 0.000 0.942 48 K CA -0.559 55.679 56.287 -0.082 0.000 0.798 48 K CB 1.679 34.062 32.500 -0.194 0.000 1.267 48 K HN 0.585 nan 8.250 nan 0.000 0.434 49 E N 2.572 122.749 120.200 -0.039 0.000 2.257 49 E HA 0.138 4.488 4.350 0.000 0.000 0.278 49 E C -0.923 175.674 176.600 -0.005 0.000 1.049 49 E CA -0.243 56.151 56.400 -0.011 0.000 0.876 49 E CB 1.724 31.413 29.700 -0.019 0.000 1.035 49 E HN 0.373 nan 8.360 nan 0.000 0.419 50 V N 4.490 124.422 119.914 0.030 0.000 2.760 50 V HA 0.352 4.472 4.120 0.000 0.000 0.309 50 V C -0.787 175.334 176.094 0.046 0.000 1.077 50 V CA -0.911 61.421 62.300 0.053 0.000 0.910 50 V CB 1.986 33.882 31.823 0.122 0.000 1.008 50 V HN 0.551 nan 8.190 nan 0.000 0.424 51 M N 5.956 125.580 119.600 0.040 0.000 2.120 51 M HA 0.460 4.940 4.480 0.000 0.000 0.354 51 M C -0.769 175.553 176.300 0.037 0.000 1.287 51 M CA -0.167 55.152 55.300 0.031 0.000 1.103 51 M CB 1.139 33.752 32.600 0.023 0.000 1.623 51 M HN 0.527 nan 8.290 nan 0.000 0.471 52 V N 4.778 124.711 119.914 0.031 0.000 2.325 52 V HA 0.217 4.337 4.120 0.000 0.000 0.280 52 V C -0.459 175.648 176.094 0.021 0.000 1.016 52 V CA -0.741 61.576 62.300 0.028 0.000 0.818 52 V CB 1.018 32.857 31.823 0.027 0.000 1.019 52 V HN 0.886 nan 8.190 nan 0.000 0.434 53 D N 3.970 124.382 120.400 0.020 0.000 2.697 53 D HA -0.193 4.447 4.640 0.000 0.000 0.238 53 D C 0.719 177.028 176.300 0.014 0.000 1.152 53 D CA 1.374 55.384 54.000 0.016 0.000 0.666 53 D CB -0.698 40.111 40.800 0.014 0.000 1.037 53 D HN 0.919 nan 8.370 nan 0.000 0.423 54 D N -2.575 117.834 120.400 0.015 0.000 2.265 54 D HA -0.236 4.404 4.640 0.000 0.000 0.165 54 D C 0.686 176.994 176.300 0.013 0.000 1.190 54 D CA 1.520 55.528 54.000 0.012 0.000 1.121 54 D CB -0.675 40.132 40.800 0.011 0.000 1.158 54 D HN 0.483 nan 8.370 nan 0.000 0.481 55 R N 0.666 121.174 120.500 0.014 0.000 2.410 55 R HA 0.489 4.829 4.340 0.000 0.000 0.288 55 R C -0.458 175.853 176.300 0.017 0.000 1.051 55 R CA -0.423 55.685 56.100 0.014 0.000 1.021 55 R CB 0.724 31.033 30.300 0.014 0.000 1.032 55 R HN 0.045 nan 8.270 nan 0.000 0.481 56 L N 5.905 127.138 121.223 0.016 0.000 2.275 56 L HA 0.499 4.839 4.340 0.000 0.000 0.288 56 L C -1.159 175.725 176.870 0.022 0.000 1.046 56 L CA -0.355 54.496 54.840 0.018 0.000 0.805 56 L CB 1.604 43.672 42.059 0.014 0.000 1.193 56 L HN 0.506 nan 8.230 nan 0.000 0.426 57 V N 0.594 120.525 119.914 0.029 0.000 3.049 57 V HA 0.671 4.791 4.120 0.000 0.000 0.309 57 V C -0.353 175.766 176.094 0.042 0.000 1.148 57 V CA -0.568 61.753 62.300 0.035 0.000 0.990 57 V CB 1.806 33.653 31.823 0.039 0.000 1.039 57 V HN 0.667 nan 8.190 nan 0.000 0.430 58 T N 4.071 118.652 114.554 0.046 0.000 2.749 58 T HA 0.579 4.929 4.350 0.000 0.000 0.287 58 T C -0.369 174.375 174.700 0.073 0.000 0.970 58 T CA -0.055 62.075 62.100 0.050 0.000 0.980 58 T CB 1.061 69.956 68.868 0.044 0.000 0.924 58 T HN 0.832 nan 8.240 nan 0.000 0.456 59 M N 3.544 123.198 119.600 0.090 0.000 2.144 59 M HA 0.295 4.775 4.480 0.000 0.000 0.356 59 M C -0.166 176.206 176.300 0.119 0.000 1.217 59 M CA -0.300 55.078 55.300 0.130 0.000 1.087 59 M CB 0.828 33.547 32.600 0.199 0.000 1.609 59 M HN 0.488 nan 8.290 nan 0.000 0.467 60 Q N 5.781 125.662 119.800 0.135 0.000 2.425 60 Q HA 0.440 4.780 4.340 0.000 0.000 0.254 60 Q C -1.577 174.499 176.000 0.126 0.000 1.032 60 Q CA -0.359 55.507 55.803 0.104 0.000 0.798 60 Q CB 0.712 29.526 28.738 0.128 0.000 1.210 60 Q HN 0.752 nan 8.270 nan 0.000 0.491 61 I N 3.413 124.030 120.570 0.079 0.000 2.325 61 I HA 0.248 4.419 4.170 0.000 0.000 0.291 61 I C -0.785 175.359 176.117 0.045 0.000 1.019 61 I CA -0.512 60.880 61.300 0.153 0.000 1.302 61 I CB 0.576 38.693 38.000 0.195 0.000 1.401 61 I HN 0.478 nan 8.210 nan 0.000 0.485 62 W N 5.091 126.471 121.300 0.133 0.000 2.391 62 W HA 0.346 5.006 4.660 0.000 0.000 0.311 62 W C 0.145 176.832 176.519 0.281 0.000 1.087 62 W CA -0.389 57.059 57.345 0.172 0.000 1.209 62 W CB 0.823 30.255 29.460 -0.048 0.000 1.273 62 W HN 0.406 nan 8.180 nan 0.000 0.482 63 D N 0.554 121.226 120.400 0.453 0.000 2.283 63 D HA 0.126 4.767 4.640 0.000 0.000 0.248 63 D C 1.483 177.996 176.300 0.355 0.000 1.072 63 D CA -0.006 54.189 54.000 0.326 0.000 0.929 63 D CB 1.397 42.305 40.800 0.179 0.000 1.182 63 D HN 0.411 nan 8.370 nan 0.000 0.433 64 T N 0.819 115.437 114.554 0.106 0.000 3.085 64 T HA 0.141 4.491 4.350 0.000 0.000 0.263 64 T C 1.375 176.001 174.700 -0.124 0.000 1.127 64 T CA 0.337 62.308 62.100 -0.214 0.000 1.103 64 T CB -0.371 68.335 68.868 -0.270 0.000 0.921 64 T HN 0.812 nan 8.240 nan 0.000 0.510 65 A N 0.476 123.303 122.820 0.011 0.000 2.799 65 A HA 0.066 4.386 4.320 0.000 0.000 0.287 65 A C 1.934 179.517 177.584 -0.001 0.000 1.484 65 A CA 1.277 53.332 52.037 0.029 0.000 0.813 65 A CB -2.298 16.744 19.000 0.070 0.000 1.009 65 A HN 2.103 nan 8.150 nan 0.000 0.545 66 G N -2.317 106.468 108.800 -0.026 0.000 2.245 66 G HA2 -0.427 3.533 3.960 0.000 0.000 0.264 66 G HA3 -0.427 3.533 3.960 0.000 0.000 0.264 66 G C 0.801 175.690 174.900 -0.017 0.000 0.985 66 G CA 1.276 46.364 45.100 -0.020 0.000 0.625 66 G HN 1.143 nan 8.290 nan 0.000 0.536 67 Q N 0.236 120.013 119.800 -0.037 0.000 2.297 67 Q HA -0.115 4.225 4.340 0.000 0.000 0.208 67 Q C 2.369 178.385 176.000 0.027 0.000 0.981 67 Q CA 1.459 57.258 55.803 -0.006 0.000 0.876 67 Q CB -0.130 28.571 28.738 -0.061 0.000 0.921 67 Q HN 0.858 nan 8.270 nan 0.000 0.446 68 E N 0.866 121.055 120.200 -0.019 0.000 2.427 68 E HA -0.159 4.192 4.350 0.000 0.000 0.196 68 E C 1.466 178.093 176.600 0.045 0.000 1.028 68 E CA 0.451 56.899 56.400 0.081 0.000 0.864 68 E CB -0.052 29.609 29.700 -0.064 0.000 0.813 68 E HN 0.153 nan 8.360 nan 0.000 0.514 69 R N 0.066 120.516 120.500 -0.083 0.000 2.134 69 R HA -0.117 4.223 4.340 0.000 0.000 0.248 69 R C 0.766 176.674 176.300 -0.654 0.000 1.143 69 R CA 2.084 57.968 56.100 -0.361 0.000 0.957 69 R CB -0.327 29.749 30.300 -0.374 0.000 0.867 69 R HN 0.230 nan 8.270 nan 0.000 0.441 70 F N 0.162 120.163 119.950 0.086 0.000 2.881 70 F HA 0.275 4.802 4.527 0.000 0.000 0.343 70 F C -0.301 175.553 175.800 0.089 0.000 1.233 70 F CA -0.608 57.438 58.000 0.076 0.000 1.262 70 F CB 0.322 39.352 39.000 0.049 0.000 0.980 70 F HN -0.053 nan 8.300 nan 0.000 0.506 71 Q N 0.224 120.148 119.800 0.206 0.000 2.443 71 Q HA -0.204 4.136 4.340 0.000 0.000 0.337 71 Q C 0.033 176.150 176.000 0.195 0.000 1.401 71 Q CA 0.705 56.644 55.803 0.226 0.000 0.943 71 Q CB -1.702 27.091 28.738 0.092 0.000 1.177 71 Q HN 0.341 nan 8.270 nan 0.000 0.394 72 S N 0.462 116.281 115.700 0.198 0.000 2.558 72 S HA 0.307 4.777 4.470 0.000 0.000 0.238 72 S C -0.034 174.645 174.600 0.130 0.000 1.183 72 S CA -0.501 57.791 58.200 0.154 0.000 1.185 72 S CB 0.427 63.713 63.200 0.143 0.000 1.003 72 S HN 0.312 nan 8.310 nan 0.000 0.478 73 L N 2.387 123.715 121.223 0.176 0.000 2.313 73 L HA 0.466 4.806 4.340 0.000 0.000 0.282 73 L C 1.187 178.214 176.870 0.261 0.000 1.092 73 L CA -0.420 54.494 54.840 0.123 0.000 0.831 73 L CB 0.708 42.821 42.059 0.091 0.000 1.159 73 L HN 0.414 nan 8.230 nan 0.000 0.442 74 G N 1.635 110.555 108.800 0.200 0.000 2.621 74 G HA2 0.243 4.203 3.960 0.000 0.000 0.271 74 G HA3 0.243 4.203 3.960 0.000 0.000 0.271 74 G C 0.869 175.969 174.900 0.333 0.000 1.236 74 G CA -0.430 44.797 45.100 0.211 0.000 0.958 74 G HN 0.436 nan 8.290 nan 0.000 0.512 75 V N 0.506 120.546 119.914 0.210 0.000 2.427 75 V HA -0.056 4.064 4.120 0.000 0.000 0.248 75 V C 3.050 179.260 176.094 0.195 0.000 1.051 75 V CA 2.765 65.179 62.300 0.190 0.000 1.048 75 V CB -0.771 31.077 31.823 0.043 0.000 0.666 75 V HN 0.842 nan 8.190 nan 0.000 0.456 76 A N -0.509 122.383 122.820 0.119 0.000 1.986 76 A HA -0.279 4.041 4.320 0.000 0.000 0.220 76 A C 2.099 179.680 177.584 -0.005 0.000 1.171 76 A CA 2.256 54.314 52.037 0.035 0.000 0.640 76 A CB -0.962 18.051 19.000 0.021 0.000 0.811 76 A HN 0.715 nan 8.150 nan 0.000 0.451 77 F N -0.718 119.182 119.950 -0.083 0.000 2.216 77 F HA -0.173 4.354 4.527 0.000 0.000 0.300 77 F C 1.824 177.445 175.800 -0.299 0.000 1.085 77 F CA 1.612 59.466 58.000 -0.242 0.000 1.326 77 F CB -0.222 38.628 39.000 -0.249 0.000 1.027 77 F HN 0.333 nan 8.300 nan 0.000 0.497 78 Y N -0.235 119.993 120.300 -0.119 0.000 2.448 78 Y HA 0.203 4.753 4.550 0.000 0.000 0.289 78 Y C 0.990 176.716 175.900 -0.290 0.000 1.114 78 Y CA -0.026 57.941 58.100 -0.222 0.000 1.235 78 Y CB -0.601 37.752 38.460 -0.177 0.000 1.045 78 Y HN -0.331 nan 8.280 nan 0.000 0.554 79 R N 0.997 121.441 120.500 -0.092 0.000 2.481 79 R HA 0.034 4.374 4.340 0.000 0.000 0.291 79 R C 1.233 177.436 176.300 -0.161 0.000 0.934 79 R CA 1.172 57.191 56.100 -0.135 0.000 1.116 79 R CB -0.525 29.701 30.300 -0.123 0.000 0.895 79 R HN 0.591 nan 8.270 nan 0.000 0.410 80 G N 1.443 110.179 108.800 -0.107 0.000 2.160 80 G HA2 -0.335 3.625 3.960 0.000 0.000 0.251 80 G HA3 -0.335 3.625 3.960 0.000 0.000 0.251 80 G C 0.264 175.161 174.900 -0.004 0.000 1.008 80 G CA 0.059 45.124 45.100 -0.057 0.000 0.724 80 G HN 0.910 nan 8.290 nan 0.000 0.514 81 A N -0.215 122.627 122.820 0.035 0.000 2.520 81 A HA 0.516 4.836 4.320 0.000 0.000 0.245 81 A C 1.136 178.931 177.584 0.352 0.000 1.072 81 A CA 0.791 52.940 52.037 0.187 0.000 0.761 81 A CB 0.327 19.562 19.000 0.391 0.000 1.004 81 A HN 0.250 nan 8.150 nan 0.000 0.499 82 D N 0.117 120.664 120.400 0.245 0.000 2.366 82 D HA 0.131 4.771 4.640 0.000 0.000 0.205 82 D C -0.076 176.220 176.300 -0.007 0.000 1.022 82 D CA 0.763 54.857 54.000 0.157 0.000 0.868 82 D CB 0.505 41.343 40.800 0.062 0.000 0.953 82 D HN 0.483 nan 8.370 nan 0.000 0.514 83 C N 0.478 119.825 119.300 0.078 0.000 3.006 83 C HA 0.499 4.959 4.460 0.000 0.000 0.359 83 C C -1.262 173.725 174.990 -0.005 0.000 1.103 83 C CA -1.014 57.921 59.018 -0.138 0.000 1.286 83 C CB 0.596 28.234 27.740 -0.169 0.000 1.694 83 C HN 0.320 nan 8.230 nan 0.000 0.511 84 C N 6.386 125.613 119.300 -0.122 0.000 2.301 84 C HA 0.771 5.231 4.460 0.000 0.000 0.323 84 C C -0.380 174.606 174.990 -0.005 0.000 1.265 84 C CA -0.182 58.737 59.018 -0.166 0.000 1.503 84 C CB -0.176 27.108 27.740 -0.759 0.000 2.195 84 C HN 0.775 nan 8.230 nan 0.000 0.477 85 V N 8.197 128.124 119.914 0.021 0.000 2.385 85 V HA 0.333 4.453 4.120 0.000 0.000 0.269 85 V C 0.124 176.275 176.094 0.095 0.000 1.043 85 V CA -0.121 62.193 62.300 0.022 0.000 0.906 85 V CB 1.052 32.818 31.823 -0.094 0.000 0.995 85 V HN 0.733 nan 8.190 nan 0.000 0.467 86 L N 6.064 127.385 121.223 0.163 0.000 2.264 86 L HA 0.611 4.951 4.340 0.000 0.000 0.289 86 L C -0.489 176.471 176.870 0.151 0.000 1.044 86 L CA -0.465 54.479 54.840 0.173 0.000 0.807 86 L CB 1.599 43.812 42.059 0.257 0.000 1.192 86 L HN 0.363 nan 8.230 nan 0.000 0.425 87 V N 3.894 123.859 119.914 0.085 0.000 2.604 87 V HA 0.557 4.678 4.120 0.000 0.000 0.305 87 V C -0.404 175.773 176.094 0.139 0.000 1.043 87 V CA -0.603 61.733 62.300 0.059 0.000 0.888 87 V CB 1.713 33.531 31.823 -0.008 0.000 0.995 87 V HN 0.586 nan 8.190 nan 0.000 0.429 88 F N 0.762 120.761 119.950 0.081 0.000 2.640 88 F HA 0.797 5.324 4.527 0.000 0.000 0.324 88 F C -0.806 175.055 175.800 0.102 0.000 1.077 88 F CA -1.208 56.848 58.000 0.093 0.000 0.965 88 F CB 1.594 40.682 39.000 0.147 0.000 1.351 88 F HN 0.419 nan 8.300 nan 0.000 0.487 89 D N 1.549 122.131 120.400 0.304 0.000 2.392 89 D HA 0.209 4.849 4.640 0.000 0.000 0.228 89 D C 1.088 177.561 176.300 0.289 0.000 1.074 89 D CA -0.394 53.696 54.000 0.149 0.000 0.838 89 D CB 1.950 42.825 40.800 0.125 0.000 1.067 89 D HN 0.684 nan 8.370 nan 0.000 0.511 90 V N 2.352 122.366 119.914 0.167 0.000 3.140 90 V HA -0.145 3.975 4.120 0.000 0.000 0.269 90 V C 1.480 177.666 176.094 0.153 0.000 1.149 90 V CA 2.171 64.629 62.300 0.264 0.000 1.162 90 V CB -1.436 30.482 31.823 0.158 0.000 0.756 90 V HN 0.667 nan 8.190 nan 0.000 0.523 91 T N -2.788 111.833 114.554 0.112 0.000 3.069 91 T HA 0.613 4.963 4.350 0.000 0.000 0.252 91 T C 0.640 175.385 174.700 0.075 0.000 1.053 91 T CA 0.473 62.616 62.100 0.072 0.000 0.964 91 T CB 0.179 69.076 68.868 0.050 0.000 1.005 91 T HN 1.101 nan 8.240 nan 0.000 0.532 92 A N 2.186 125.073 122.820 0.112 0.000 2.545 92 A HA 0.696 5.016 4.320 0.000 0.000 0.300 92 A C -2.070 175.582 177.584 0.114 0.000 1.252 92 A CA -1.602 50.494 52.037 0.099 0.000 0.753 92 A CB 1.367 20.427 19.000 0.100 0.000 1.144 92 A HN 0.049 nan 8.150 nan 0.000 0.457 93 P HA -0.181 nan 4.420 nan 0.000 0.217 93 P C 1.149 178.493 177.300 0.074 0.000 1.148 93 P CA 1.300 64.416 63.100 0.027 0.000 0.828 93 P CB 0.257 31.949 31.700 -0.013 0.000 0.783 94 N N -1.220 117.521 118.700 0.069 0.000 2.244 94 N HA -0.097 4.643 4.740 0.000 0.000 0.183 94 N C 1.689 177.250 175.510 0.084 0.000 1.016 94 N CA 1.922 55.010 53.050 0.062 0.000 0.866 94 N CB -1.073 37.444 38.487 0.050 0.000 0.980 94 N HN 0.313 nan 8.380 nan 0.000 0.430 95 T N -1.856 112.776 114.554 0.130 0.000 2.915 95 T HA -0.102 4.249 4.350 0.000 0.000 0.269 95 T C 1.750 176.548 174.700 0.163 0.000 1.071 95 T CA 0.476 62.681 62.100 0.175 0.000 1.132 95 T CB -0.495 68.508 68.868 0.224 0.000 0.878 95 T HN 0.197 nan 8.240 nan 0.000 0.479 96 F N 1.844 121.723 119.950 -0.118 0.000 2.335 96 F HA 0.347 4.874 4.527 0.000 0.000 0.296 96 F C 2.140 177.664 175.800 -0.459 0.000 1.091 96 F CA 0.455 58.156 58.000 -0.499 0.000 1.399 96 F CB -0.022 38.467 39.000 -0.851 0.000 1.067 96 F HN -0.032 nan 8.300 nan 0.000 0.520 97 K N -0.185 120.136 120.400 -0.131 0.000 2.362 97 K HA -0.080 4.240 4.320 0.000 0.000 0.200 97 K C 1.746 178.199 176.600 -0.245 0.000 1.046 97 K CA 1.522 57.684 56.287 -0.208 0.000 0.952 97 K CB -0.390 32.086 32.500 -0.040 0.000 0.753 97 K HN 0.421 nan 8.250 nan 0.000 0.466 98 T N -1.140 113.322 114.554 -0.153 0.000 3.100 98 T HA 0.038 4.388 4.350 0.000 0.000 0.253 98 T C 1.685 176.352 174.700 -0.056 0.000 1.118 98 T CA -0.009 62.050 62.100 -0.069 0.000 1.058 98 T CB -0.033 68.899 68.868 0.106 0.000 0.953 98 T HN -0.108 nan 8.240 nan 0.000 0.515 99 L N 2.411 123.463 121.223 -0.284 0.000 2.021 99 L HA -0.139 4.202 4.340 0.000 0.000 0.215 99 L C 2.388 179.195 176.870 -0.105 0.000 1.074 99 L CA 1.703 56.334 54.840 -0.348 0.000 0.760 99 L CB -0.922 40.397 42.059 -1.233 0.000 0.889 99 L HN 0.309 nan 8.230 nan 0.000 0.433 100 D N -1.190 119.143 120.400 -0.111 0.000 2.097 100 D HA -0.139 4.501 4.640 0.000 0.000 0.195 100 D C 2.175 178.491 176.300 0.026 0.000 0.989 100 D CA 1.621 55.691 54.000 0.116 0.000 0.827 100 D CB 0.111 40.978 40.800 0.112 0.000 0.966 100 D HN 0.296 nan 8.370 nan 0.000 0.456 101 S N 0.185 115.837 115.700 -0.079 0.000 2.365 101 S HA -0.196 4.274 4.470 0.000 0.000 0.225 101 S C 1.819 176.310 174.600 -0.182 0.000 1.039 101 S CA 1.042 59.129 58.200 -0.189 0.000 1.033 101 S CB -0.591 62.400 63.200 -0.348 0.000 0.887 101 S HN 0.434 nan 8.310 nan 0.000 0.447 102 W N 1.529 122.859 121.300 0.050 0.000 2.381 102 W HA 0.013 4.673 4.660 0.000 0.000 0.301 102 W C 2.770 179.392 176.519 0.173 0.000 1.205 102 W CA 0.736 58.158 57.345 0.128 0.000 1.285 102 W CB -0.195 29.340 29.460 0.124 0.000 1.133 102 W HN 0.193 nan 8.180 nan 0.000 0.521 103 R N 0.696 121.365 120.500 0.281 0.000 2.096 103 R HA -0.172 4.168 4.340 0.000 0.000 0.235 103 R C 1.597 177.999 176.300 0.169 0.000 1.127 103 R CA 2.164 58.320 56.100 0.092 0.000 0.968 103 R CB -0.463 29.750 30.300 -0.145 0.000 0.861 103 R HN 0.023 nan 8.270 nan 0.000 0.440 104 D N 0.130 120.592 120.400 0.103 0.000 2.117 104 D HA -0.170 4.470 4.640 0.000 0.000 0.198 104 D C 1.738 178.076 176.300 0.063 0.000 0.982 104 D CA 1.288 55.325 54.000 0.061 0.000 0.828 104 D CB -0.193 40.605 40.800 -0.004 0.000 0.967 104 D HN 0.293 nan 8.370 nan 0.000 0.464 105 E N -0.040 120.203 120.200 0.071 0.000 2.110 105 E HA -0.162 4.188 4.350 0.000 0.000 0.193 105 E C 1.877 178.454 176.600 -0.038 0.000 0.988 105 E CA 0.663 57.070 56.400 0.011 0.000 0.804 105 E CB -0.453 29.278 29.700 0.052 0.000 0.745 105 E HN 0.275 nan 8.360 nan 0.000 0.458 106 F N 0.566 120.573 119.950 0.095 0.000 2.075 106 F HA -0.122 4.405 4.527 0.000 0.000 0.297 106 F C 1.846 177.600 175.800 -0.076 0.000 1.113 106 F CA 1.583 59.637 58.000 0.090 0.000 1.218 106 F CB -0.332 38.933 39.000 0.443 0.000 0.984 106 F HN 0.033 nan 8.300 nan 0.000 0.472 107 L N 0.082 121.412 121.223 0.178 0.000 2.043 107 L HA -0.282 4.058 4.340 0.000 0.000 0.212 107 L C 2.531 179.288 176.870 -0.187 0.000 1.075 107 L CA 1.589 56.432 54.840 0.005 0.000 0.752 107 L CB -0.749 41.409 42.059 0.165 0.000 0.891 107 L HN 0.266 nan 8.230 nan 0.000 0.432 108 I N -0.966 119.503 120.570 -0.167 0.000 2.163 108 I HA -0.275 3.896 4.170 0.000 0.000 0.240 108 I C 2.771 178.710 176.117 -0.297 0.000 1.081 108 I CA 1.149 62.334 61.300 -0.191 0.000 1.353 108 I CB -0.298 37.613 38.000 -0.149 0.000 1.054 108 I HN 0.359 nan 8.210 nan 0.000 0.407 109 Q N 0.535 120.051 119.800 -0.473 0.000 2.046 109 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 109 Q C 2.321 178.016 176.000 -0.509 0.000 0.975 109 Q CA 1.931 57.384 55.803 -0.584 0.000 0.836 109 Q CB -0.439 27.585 28.738 -1.190 0.000 0.896 109 Q HN 0.550 nan 8.270 nan 0.000 0.428 110 A N 1.133 123.528 122.820 -0.708 0.000 2.072 110 A HA 0.011 4.332 4.320 0.000 0.000 0.216 110 A C 0.868 178.181 177.584 -0.451 0.000 1.156 110 A CA 0.816 52.481 52.037 -0.620 0.000 0.701 110 A CB -0.245 18.060 19.000 -1.158 0.000 0.816 110 A HN 0.426 nan 8.150 nan 0.000 0.458 111 S N -0.096 115.357 115.700 -0.413 0.000 3.255 111 S HA -0.105 4.366 4.470 0.000 0.000 0.358 111 S C -1.818 172.660 174.600 -0.204 0.000 0.915 111 S CA 0.349 58.403 58.200 -0.243 0.000 1.335 111 S CB -1.988 61.112 63.200 -0.167 0.000 0.938 111 S HN 0.598 nan 8.310 nan 0.000 0.550 112 P HA 0.389 nan 4.420 nan 0.000 0.276 112 P C 0.164 177.466 177.300 0.003 0.000 1.261 112 P CA -0.869 62.166 63.100 -0.110 0.000 0.800 112 P CB 0.527 32.106 31.700 -0.203 0.000 1.066 113 R N -0.166 120.371 120.500 0.062 0.000 2.442 113 R HA 0.244 4.584 4.340 0.000 0.000 0.291 113 R C -0.085 176.276 176.300 0.102 0.000 1.069 113 R CA -0.163 55.975 56.100 0.062 0.000 1.022 113 R CB -0.549 29.786 30.300 0.057 0.000 0.976 113 R HN 0.418 nan 8.270 nan 0.000 0.443 114 D N 2.539 122.983 120.400 0.075 0.000 2.705 114 D HA -0.083 4.557 4.640 0.000 0.000 0.240 114 D C -1.229 175.152 176.300 0.135 0.000 1.137 114 D CA 0.788 54.839 54.000 0.085 0.000 0.677 114 D CB -0.047 40.799 40.800 0.075 0.000 1.049 114 D HN 0.680 nan 8.370 nan 0.000 0.427 115 P HA -0.230 nan 4.420 nan 0.000 0.218 115 P C 1.281 178.714 177.300 0.223 0.000 1.152 115 P CA 1.112 64.317 63.100 0.175 0.000 0.857 115 P CB 0.261 32.023 31.700 0.103 0.000 0.787 116 E N -0.634 119.652 120.200 0.143 0.000 2.265 116 E HA -0.079 4.272 4.350 0.000 0.000 0.196 116 E C 1.287 177.964 176.600 0.128 0.000 0.996 116 E CA 0.667 57.139 56.400 0.120 0.000 0.832 116 E CB -0.452 29.284 29.700 0.059 0.000 0.756 116 E HN 0.407 nan 8.360 nan 0.000 0.491 117 N N -0.377 118.404 118.700 0.135 0.000 2.187 117 N HA -0.005 4.735 4.740 0.000 0.000 0.212 117 N C -0.034 175.530 175.510 0.091 0.000 1.152 117 N CA -0.223 52.881 53.050 0.091 0.000 0.872 117 N CB 0.310 38.823 38.487 0.044 0.000 1.025 117 N HN 0.031 nan 8.380 nan 0.000 0.514 118 F N 3.766 123.739 119.950 0.039 0.000 2.629 118 F HA 0.069 4.596 4.527 0.000 0.000 0.377 118 F C -1.802 173.898 175.800 -0.166 0.000 1.101 118 F CA -1.414 56.542 58.000 -0.072 0.000 1.301 118 F CB 0.605 39.549 39.000 -0.094 0.000 1.062 118 F HN -0.063 nan 8.300 nan 0.000 0.583 119 P HA 0.104 nan 4.420 nan 0.000 0.271 119 P C -1.175 175.764 177.300 -0.602 0.000 1.380 119 P CA 0.445 63.142 63.100 -0.673 0.000 0.992 119 P CB -0.311 30.991 31.700 -0.663 0.000 1.230 120 F N 2.080 121.976 119.950 -0.091 0.000 2.422 120 F HA 0.458 4.985 4.527 0.000 0.000 0.333 120 F C 0.426 176.234 175.800 0.014 0.000 1.095 120 F CA -0.788 57.212 58.000 0.001 0.000 1.038 120 F CB 1.612 40.659 39.000 0.077 0.000 1.156 120 F HN -0.050 nan 8.300 nan 0.000 0.483 121 V N 4.123 124.167 119.914 0.217 0.000 2.531 121 V HA 0.402 4.522 4.120 0.000 0.000 0.301 121 V C -0.718 175.514 176.094 0.230 0.000 1.034 121 V CA -0.845 61.562 62.300 0.179 0.000 0.865 121 V CB 1.884 33.724 31.823 0.029 0.000 0.995 121 V HN 0.454 nan 8.190 nan 0.000 0.424 122 V N 6.481 126.594 119.914 0.332 0.000 2.394 122 V HA 0.504 4.624 4.120 0.000 0.000 0.282 122 V C -0.228 176.065 176.094 0.331 0.000 1.031 122 V CA -0.435 62.112 62.300 0.412 0.000 0.881 122 V CB 1.583 33.785 31.823 0.632 0.000 0.982 122 V HN 0.619 nan 8.190 nan 0.000 0.451 123 L N 4.453 125.784 121.223 0.180 0.000 2.343 123 L HA 0.608 4.949 4.340 0.000 0.000 0.278 123 L C 0.674 177.368 176.870 -0.293 0.000 0.996 123 L CA -0.475 54.340 54.840 -0.042 0.000 0.831 123 L CB 1.792 43.801 42.059 -0.082 0.000 1.232 123 L HN 0.759 nan 8.230 nan 0.000 0.413 124 G N 1.751 110.278 108.800 -0.455 0.000 2.546 124 G HA2 0.182 4.142 3.960 0.000 0.000 0.320 124 G HA3 0.182 4.142 3.960 0.000 0.000 0.320 124 G C -0.294 174.315 174.900 -0.486 0.000 0.984 124 G CA -0.237 44.282 45.100 -0.967 0.000 1.183 124 G HN 0.555 nan 8.290 nan 0.000 0.443 125 N N 1.254 119.695 118.700 -0.432 0.000 2.434 125 N HA 0.264 5.004 4.740 0.000 0.000 0.266 125 N C 0.735 176.172 175.510 -0.122 0.000 1.223 125 N CA -0.453 52.478 53.050 -0.198 0.000 0.972 125 N CB 0.451 38.863 38.487 -0.126 0.000 1.207 125 N HN 0.494 nan 8.380 nan 0.000 0.525 126 K N 0.040 120.394 120.400 -0.078 0.000 3.192 126 K HA -0.146 4.175 4.320 0.000 0.000 0.278 126 K C 0.841 177.415 176.600 -0.043 0.000 1.164 126 K CA 0.799 57.054 56.287 -0.052 0.000 0.816 126 K CB -2.149 30.339 32.500 -0.019 0.000 1.256 126 K HN 0.653 nan 8.250 nan 0.000 0.497 127 I N -1.452 119.087 120.570 -0.050 0.000 3.083 127 I HA -0.166 4.004 4.170 0.000 0.000 0.273 127 I C 1.811 177.910 176.117 -0.030 0.000 1.297 127 I CA 1.492 62.775 61.300 -0.028 0.000 1.452 127 I CB -0.315 37.670 38.000 -0.025 0.000 1.078 127 I HN 0.178 nan 8.210 nan 0.000 0.484 128 D N 1.337 121.707 120.400 -0.050 0.000 2.269 128 D HA -0.102 4.539 4.640 0.000 0.000 0.208 128 D C 0.991 177.271 176.300 -0.035 0.000 0.963 128 D CA 0.398 54.366 54.000 -0.053 0.000 0.864 128 D CB -0.066 40.681 40.800 -0.089 0.000 0.936 128 D HN 0.286 nan 8.370 nan 0.000 0.505 129 L N 1.804 123.012 121.223 -0.025 0.000 2.397 129 L HA 0.062 4.403 4.340 0.000 0.000 0.271 129 L C 1.459 178.327 176.870 -0.002 0.000 1.148 129 L CA 0.106 54.940 54.840 -0.010 0.000 0.825 129 L CB 1.218 43.277 42.059 0.000 0.000 1.117 129 L HN -0.159 nan 8.230 nan 0.000 0.456 130 E N 0.910 121.110 120.200 0.001 0.000 2.299 130 E HA 0.015 4.365 4.350 0.000 0.000 0.193 130 E C 0.071 176.676 176.600 0.008 0.000 0.998 130 E CA 0.449 56.851 56.400 0.003 0.000 0.851 130 E CB 0.053 29.754 29.700 0.002 0.000 0.795 130 E HN 0.468 nan 8.360 nan 0.000 0.492 131 N N 2.383 121.090 118.700 0.010 0.000 3.243 131 N HA 0.049 4.789 4.740 0.000 0.000 0.310 131 N C -0.123 175.397 175.510 0.017 0.000 1.313 131 N CA 0.105 53.163 53.050 0.012 0.000 1.204 131 N CB -0.023 38.471 38.487 0.013 0.000 1.483 131 N HN 0.057 nan 8.380 nan 0.000 0.553 132 R N 0.323 120.834 120.500 0.017 0.000 2.756 132 R HA 0.017 4.357 4.340 0.000 0.000 0.264 132 R C 0.982 177.291 176.300 0.014 0.000 1.026 132 R CA 0.358 56.472 56.100 0.025 0.000 1.121 132 R CB 0.659 30.974 30.300 0.025 0.000 0.999 132 R HN 0.292 nan 8.270 nan 0.000 0.449 133 Q N 0.213 120.021 119.800 0.013 0.000 2.143 133 Q HA 0.156 4.496 4.340 0.000 0.000 0.242 133 Q C -0.557 175.406 176.000 -0.061 0.000 0.790 133 Q CA 0.277 56.072 55.803 -0.015 0.000 0.954 133 Q CB 1.448 30.183 28.738 -0.004 0.000 1.155 133 Q HN 0.313 nan 8.270 nan 0.000 0.474 134 V N 1.774 121.655 119.914 -0.055 0.000 2.357 134 V HA 0.613 4.734 4.120 0.000 0.000 0.284 134 V C 0.079 176.112 176.094 -0.102 0.000 1.018 134 V CA -0.954 61.239 62.300 -0.178 0.000 0.841 134 V CB 1.163 32.834 31.823 -0.254 0.000 0.991 134 V HN 0.188 nan 8.190 nan 0.000 0.437 135 A N 3.805 126.542 122.820 -0.139 0.000 2.425 135 A HA 0.363 4.683 4.320 0.000 0.000 0.242 135 A C 1.470 179.028 177.584 -0.043 0.000 1.077 135 A CA 0.306 52.303 52.037 -0.067 0.000 0.781 135 A CB 0.183 19.141 19.000 -0.070 0.000 1.020 135 A HN 0.839 nan 8.150 nan 0.000 0.494 136 T N 1.327 115.901 114.554 0.033 0.000 2.821 136 T HA -0.089 4.261 4.350 0.000 0.000 0.267 136 T C 1.810 176.517 174.700 0.012 0.000 1.046 136 T CA 1.484 63.642 62.100 0.098 0.000 1.139 136 T CB -0.097 68.854 68.868 0.137 0.000 0.871 136 T HN 0.592 nan 8.240 nan 0.000 0.454 137 K N 1.144 121.537 120.400 -0.011 0.000 2.097 137 K HA 0.039 4.359 4.320 0.000 0.000 0.205 137 K C 2.348 178.923 176.600 -0.042 0.000 1.050 137 K CA 0.904 57.176 56.287 -0.025 0.000 0.938 137 K CB -0.323 32.165 32.500 -0.021 0.000 0.718 137 K HN 0.285 nan 8.250 nan 0.000 0.442 138 R N 0.612 121.066 120.500 -0.076 0.000 2.081 138 R HA -0.091 4.249 4.340 0.000 0.000 0.235 138 R C 2.158 178.455 176.300 -0.005 0.000 1.131 138 R CA 1.421 57.474 56.100 -0.078 0.000 0.960 138 R CB -0.142 30.025 30.300 -0.221 0.000 0.856 138 R HN 0.156 nan 8.270 nan 0.000 0.436 139 A N 0.757 123.497 122.820 -0.132 0.000 1.873 139 A HA -0.197 4.124 4.320 0.000 0.000 0.215 139 A C 2.064 179.558 177.584 -0.150 0.000 1.186 139 A CA 1.348 53.367 52.037 -0.029 0.000 0.616 139 A CB -0.483 18.368 19.000 -0.247 0.000 0.823 139 A HN 0.471 nan 8.150 nan 0.000 0.442 140 Q N -0.558 119.063 119.800 -0.299 0.000 2.084 140 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 140 Q C 2.453 178.474 176.000 0.035 0.000 0.978 140 Q CA 1.420 57.132 55.803 -0.151 0.000 0.844 140 Q CB -0.435 28.268 28.738 -0.057 0.000 0.898 140 Q HN 0.679 nan 8.270 nan 0.000 0.426 141 A N 0.513 123.367 122.820 0.057 0.000 1.883 141 A HA -0.222 4.098 4.320 0.000 0.000 0.217 141 A C 1.752 179.432 177.584 0.160 0.000 1.186 141 A CA 1.458 53.556 52.037 0.102 0.000 0.624 141 A CB -1.129 17.920 19.000 0.082 0.000 0.822 141 A HN 0.655 nan 8.150 nan 0.000 0.444 142 W N 0.127 121.456 121.300 0.049 0.000 2.358 142 W HA -0.221 4.439 4.660 0.000 0.000 0.303 142 W C 2.296 178.811 176.519 -0.006 0.000 1.208 142 W CA 1.803 59.160 57.345 0.021 0.000 1.274 142 W CB -0.608 28.856 29.460 0.008 0.000 1.138 142 W HN 0.365 nan 8.180 nan 0.000 0.515 143 C N -0.805 118.552 119.300 0.095 0.000 2.425 143 C HA -0.204 4.256 4.460 0.000 0.000 0.277 143 C C 2.476 177.376 174.990 -0.149 0.000 1.280 143 C CA 1.216 60.197 59.018 -0.062 0.000 1.744 143 C CB -1.793 26.045 27.740 0.164 0.000 1.989 143 C HN 0.506 nan 8.230 nan 0.000 0.491 144 Y N 2.483 122.702 120.300 -0.135 0.000 2.200 144 Y HA -0.191 4.359 4.550 0.000 0.000 0.290 144 Y C 2.780 178.575 175.900 -0.176 0.000 1.137 144 Y CA 2.019 60.048 58.100 -0.118 0.000 1.163 144 Y CB -0.421 37.998 38.460 -0.067 0.000 0.988 144 Y HN 0.410 nan 8.280 nan 0.000 0.518 145 S N -0.460 115.130 115.700 -0.184 0.000 2.419 145 S HA -0.125 4.345 4.470 0.000 0.000 0.233 145 S C 1.120 175.482 174.600 -0.397 0.000 1.016 145 S CA 0.897 58.941 58.200 -0.259 0.000 0.974 145 S CB -0.332 62.734 63.200 -0.223 0.000 0.786 145 S HN 0.184 nan 8.310 nan 0.000 0.492 146 K N 2.184 122.253 120.400 -0.552 0.000 3.001 146 K HA 0.299 4.619 4.320 0.000 0.000 0.257 146 K C -0.303 176.092 176.600 -0.341 0.000 1.290 146 K CA -0.095 55.881 56.287 -0.517 0.000 1.252 146 K CB -1.160 30.848 32.500 -0.819 0.000 1.656 146 K HN 0.494 nan 8.250 nan 0.000 0.351 147 N N 1.766 120.276 118.700 -0.317 0.000 2.754 147 N HA -0.240 4.501 4.740 0.000 0.000 0.248 147 N C -0.617 174.733 175.510 -0.266 0.000 1.093 147 N CA 0.817 53.714 53.050 -0.256 0.000 0.699 147 N CB -1.340 37.075 38.487 -0.120 0.000 1.016 147 N HN 0.720 nan 8.380 nan 0.000 0.552 148 N N -0.653 117.801 118.700 -0.410 0.000 2.727 148 N HA -0.217 4.523 4.740 0.000 0.000 0.251 148 N C -0.780 174.682 175.510 -0.080 0.000 1.040 148 N CA 0.406 53.288 53.050 -0.279 0.000 0.712 148 N CB -0.843 37.501 38.487 -0.239 0.000 0.912 148 N HN 0.455 nan 8.380 nan 0.000 0.545 149 I N 1.705 122.240 120.570 -0.060 0.000 2.556 149 I HA 0.125 4.295 4.170 0.000 0.000 0.284 149 I C -1.499 174.684 176.117 0.111 0.000 1.114 149 I CA -1.330 60.001 61.300 0.051 0.000 1.418 149 I CB 0.521 38.566 38.000 0.076 0.000 1.394 149 I HN 0.124 nan 8.210 nan 0.000 0.552 150 P HA 0.009 nan 4.420 nan 0.000 0.271 150 P C -1.325 176.073 177.300 0.165 0.000 1.216 150 P CA 0.132 63.292 63.100 0.100 0.000 0.771 150 P CB 0.581 32.355 31.700 0.123 0.000 0.864 151 Y N 3.637 123.850 120.300 -0.146 0.000 2.446 151 Y HA 0.634 5.184 4.550 0.000 0.000 0.338 151 Y C -1.222 174.406 175.900 -0.454 0.000 1.055 151 Y CA -1.023 57.026 58.100 -0.086 0.000 1.101 151 Y CB 1.302 39.786 38.460 0.039 0.000 1.221 151 Y HN 0.233 nan 8.280 nan 0.000 0.460 152 F N 2.629 122.147 119.950 -0.720 0.000 2.608 152 F HA 0.367 4.894 4.527 0.000 0.000 0.309 152 F C -0.714 174.603 175.800 -0.805 0.000 1.103 152 F CA -0.995 56.649 58.000 -0.594 0.000 0.954 152 F CB 2.055 40.879 39.000 -0.294 0.000 1.267 152 F HN 0.358 nan 8.300 nan 0.000 0.444 153 E N 2.052 122.060 120.200 -0.320 0.000 2.113 153 E HA 0.418 4.768 4.350 0.000 0.000 0.273 153 E C -0.603 175.941 176.600 -0.094 0.000 0.924 153 E CA -0.465 55.800 56.400 -0.225 0.000 0.764 153 E CB 1.907 31.544 29.700 -0.105 0.000 1.104 153 E HN 0.672 nan 8.360 nan 0.000 0.406 154 T N -0.649 113.839 114.554 -0.109 0.000 2.926 154 T HA 0.543 4.893 4.350 0.000 0.000 0.289 154 T C -0.181 174.475 174.700 -0.074 0.000 1.054 154 T CA -0.915 61.142 62.100 -0.072 0.000 1.015 154 T CB 1.889 70.718 68.868 -0.065 0.000 1.167 154 T HN 0.174 nan 8.240 nan 0.000 0.526 155 S N -0.444 115.216 115.700 -0.066 0.000 2.673 155 S HA 0.575 5.045 4.470 0.000 0.000 0.256 155 S C 0.953 175.486 174.600 -0.112 0.000 1.141 155 S CA -0.155 57.987 58.200 -0.097 0.000 1.109 155 S CB 0.292 63.429 63.200 -0.106 0.000 1.101 155 S HN 1.086 nan 8.310 nan 0.000 0.471 156 A N 4.652 127.414 122.820 -0.097 0.000 1.930 156 A HA -0.015 4.305 4.320 0.000 0.000 0.217 156 A C 1.962 179.361 177.584 -0.307 0.000 1.175 156 A CA 1.620 53.627 52.037 -0.049 0.000 0.627 156 A CB -0.438 18.631 19.000 0.116 0.000 0.815 156 A HN 0.778 nan 8.150 nan 0.000 0.443 157 K N -0.491 119.450 120.400 -0.764 0.000 2.097 157 K HA -0.132 4.188 4.320 0.000 0.000 0.206 157 K C 0.838 177.019 176.600 -0.698 0.000 1.049 157 K CA 1.548 56.869 56.287 -1.610 0.000 0.933 157 K CB -0.001 31.738 32.500 -1.269 0.000 0.717 157 K HN 0.322 nan 8.250 nan 0.000 0.442 158 E N -0.393 119.587 120.200 -0.367 0.000 2.465 158 E HA 0.122 4.472 4.350 0.000 0.000 0.195 158 E C -0.157 176.373 176.600 -0.117 0.000 1.028 158 E CA 0.464 56.746 56.400 -0.196 0.000 0.899 158 E CB 0.963 30.577 29.700 -0.143 0.000 1.032 158 E HN 0.392 nan 8.360 nan 0.000 0.468 159 A N 1.284 124.039 122.820 -0.109 0.000 2.704 159 A HA -0.227 4.094 4.320 0.000 0.000 0.299 159 A C 0.261 177.825 177.584 -0.032 0.000 1.507 159 A CA 0.649 52.659 52.037 -0.044 0.000 0.776 159 A CB -2.420 16.566 19.000 -0.022 0.000 1.027 159 A HN 0.313 nan 8.150 nan 0.000 0.475 160 I N -0.554 119.991 120.570 -0.043 0.000 2.339 160 I HA 0.337 4.507 4.170 0.000 0.000 0.290 160 I C 1.064 177.169 176.117 -0.019 0.000 0.994 160 I CA -0.330 60.953 61.300 -0.028 0.000 1.191 160 I CB 1.296 39.274 38.000 -0.037 0.000 1.343 160 I HN 0.441 nan 8.210 nan 0.000 0.458 161 N N 3.415 122.112 118.700 -0.006 0.000 2.828 161 N HA -0.166 4.574 4.740 0.000 0.000 0.248 161 N C 0.694 176.177 175.510 -0.045 0.000 1.044 161 N CA 0.954 53.999 53.050 -0.008 0.000 0.851 161 N CB -0.635 37.862 38.487 0.016 0.000 1.136 161 N HN 0.430 nan 8.380 nan 0.000 0.572 162 V N 0.024 119.934 119.914 -0.007 0.000 2.273 162 V HA -0.085 4.035 4.120 0.000 0.000 0.242 162 V C 2.183 178.300 176.094 0.038 0.000 1.035 162 V CA 1.704 64.026 62.300 0.037 0.000 1.013 162 V CB -0.314 31.559 31.823 0.083 0.000 0.652 162 V HN 0.279 nan 8.190 nan 0.000 0.452 163 E N 0.694 120.938 120.200 0.074 0.000 2.097 163 E HA -0.244 4.106 4.350 0.000 0.000 0.196 163 E C 2.392 178.984 176.600 -0.013 0.000 1.000 163 E CA 1.635 58.105 56.400 0.117 0.000 0.804 163 E CB -0.284 29.490 29.700 0.123 0.000 0.740 163 E HN 0.744 nan 8.360 nan 0.000 0.454 164 Q N 0.131 119.889 119.800 -0.070 0.000 2.046 164 Q HA -0.058 4.283 4.340 0.000 0.000 0.200 164 Q C 2.173 177.915 176.000 -0.431 0.000 0.975 164 Q CA 1.444 57.163 55.803 -0.141 0.000 0.836 164 Q CB -0.658 28.047 28.738 -0.054 0.000 0.896 164 Q HN 0.184 nan 8.270 nan 0.000 0.428 165 A N 0.695 123.111 122.820 -0.673 0.000 1.933 165 A HA -0.090 4.231 4.320 0.000 0.000 0.218 165 A C 1.824 178.921 177.584 -0.811 0.000 1.175 165 A CA 1.039 52.309 52.037 -1.278 0.000 0.628 165 A CB -0.798 17.627 19.000 -0.958 0.000 0.814 165 A HN 0.282 nan 8.150 nan 0.000 0.444 166 F N -0.247 119.320 119.950 -0.639 0.000 2.604 166 F HA -0.059 4.468 4.527 0.000 0.000 0.298 166 F C 2.561 178.104 175.800 -0.428 0.000 1.131 166 F CA 0.944 58.547 58.000 -0.663 0.000 1.457 166 F CB 0.119 38.276 39.000 -1.405 0.000 1.095 166 F HN 0.191 nan 8.300 nan 0.000 0.574 167 Q N -0.330 119.358 119.800 -0.187 0.000 2.049 167 Q HA -0.148 4.192 4.340 0.000 0.000 0.198 167 Q C 2.629 178.580 176.000 -0.080 0.000 0.971 167 Q CA 2.121 57.880 55.803 -0.074 0.000 0.833 167 Q CB -1.016 27.697 28.738 -0.040 0.000 0.896 167 Q HN 0.424 nan 8.270 nan 0.000 0.434 168 T N -1.419 113.059 114.554 -0.126 0.000 3.023 168 T HA 0.024 4.374 4.350 0.000 0.000 0.266 168 T C 1.944 176.590 174.700 -0.090 0.000 1.093 168 T CA 0.385 62.460 62.100 -0.043 0.000 1.129 168 T CB -0.169 68.761 68.868 0.104 0.000 0.899 168 T HN 0.157 nan 8.240 nan 0.000 0.491 169 I N 1.355 121.804 120.570 -0.201 0.000 2.315 169 I HA -0.042 4.128 4.170 0.000 0.000 0.248 169 I C 3.083 179.127 176.117 -0.122 0.000 1.117 169 I CA 1.165 62.329 61.300 -0.228 0.000 1.404 169 I CB -0.446 37.272 38.000 -0.471 0.000 1.071 169 I HN 0.400 nan 8.210 nan 0.000 0.419 170 A N 0.712 123.494 122.820 -0.063 0.000 1.898 170 A HA -0.191 4.129 4.320 0.000 0.000 0.214 170 A C 2.384 179.960 177.584 -0.013 0.000 1.183 170 A CA 1.368 53.408 52.037 0.004 0.000 0.622 170 A CB -0.498 18.538 19.000 0.060 0.000 0.824 170 A HN 0.344 nan 8.150 nan 0.000 0.444 171 R N 0.247 120.734 120.500 -0.022 0.000 2.115 171 R HA -0.077 4.263 4.340 0.000 0.000 0.230 171 R C 1.680 177.955 176.300 -0.042 0.000 1.111 171 R CA 1.860 57.949 56.100 -0.019 0.000 0.976 171 R CB -0.427 29.869 30.300 -0.006 0.000 0.870 171 R HN 0.707 nan 8.270 nan 0.000 0.445 172 N N -0.313 118.346 118.700 -0.069 0.000 2.300 172 N HA -0.055 4.685 4.740 0.000 0.000 0.179 172 N C 1.670 177.086 175.510 -0.156 0.000 1.016 172 N CA 0.662 53.644 53.050 -0.113 0.000 0.876 172 N CB -0.007 38.400 38.487 -0.135 0.000 0.979 172 N HN 0.263 nan 8.380 nan 0.000 0.432 173 A N 1.501 124.244 122.820 -0.128 0.000 1.898 173 A HA -0.102 4.218 4.320 0.000 0.000 0.216 173 A C 2.142 179.684 177.584 -0.069 0.000 1.181 173 A CA 0.880 52.848 52.037 -0.114 0.000 0.620 173 A CB -0.587 18.384 19.000 -0.048 0.000 0.819 173 A HN 0.240 nan 8.150 nan 0.000 0.442 174 L N 0.136 121.334 121.223 -0.041 0.000 2.017 174 L HA -0.138 4.202 4.340 0.000 0.000 0.208 174 L C 2.248 179.099 176.870 -0.032 0.000 1.073 174 L CA 2.740 57.568 54.840 -0.020 0.000 0.745 174 L CB -0.626 41.429 42.059 -0.007 0.000 0.894 174 L HN 0.434 nan 8.230 nan 0.000 0.432 175 K N -1.057 119.313 120.400 -0.049 0.000 2.103 175 K HA -0.285 4.035 4.320 0.000 0.000 0.207 175 K C 2.243 178.808 176.600 -0.059 0.000 1.048 175 K CA 1.805 58.062 56.287 -0.050 0.000 0.930 175 K CB -0.125 32.339 32.500 -0.060 0.000 0.716 175 K HN 0.448 nan 8.250 nan 0.000 0.444 176 Q N 1.296 121.037 119.800 -0.097 0.000 2.046 176 Q HA -0.204 4.136 4.340 0.000 0.000 0.200 176 Q C 1.791 177.779 176.000 -0.020 0.000 0.975 176 Q CA 2.241 57.989 55.803 -0.092 0.000 0.836 176 Q CB -0.210 28.405 28.738 -0.204 0.000 0.896 176 Q HN 0.404 nan 8.270 nan 0.000 0.428 177 E N -0.671 119.521 120.200 -0.014 0.000 2.077 177 E HA -0.142 4.208 4.350 0.000 0.000 0.193 177 E C 1.725 178.331 176.600 0.009 0.000 0.989 177 E CA 2.254 58.660 56.400 0.011 0.000 0.800 177 E CB -0.778 28.930 29.700 0.014 0.000 0.746 177 E HN 0.392 nan 8.360 nan 0.000 0.452 178 T N 0.109 114.663 114.554 0.000 0.000 2.788 178 T HA -0.093 4.257 4.350 0.000 0.000 0.268 178 T C 1.489 176.191 174.700 0.004 0.000 1.044 178 T CA 1.524 63.625 62.100 0.002 0.000 1.139 178 T CB -0.260 68.607 68.868 -0.002 0.000 0.867 178 T HN 0.180 nan 8.240 nan 0.000 0.454 179 E N 0.398 120.599 120.200 0.001 0.000 2.112 179 E HA 0.020 4.370 4.350 0.000 0.000 0.190 179 E C 2.280 178.888 176.600 0.014 0.000 0.979 179 E CA 0.267 56.670 56.400 0.006 0.000 0.814 179 E CB -0.481 29.221 29.700 0.003 0.000 0.762 179 E HN 0.211 nan 8.360 nan 0.000 0.460 180 V N 0.740 120.666 119.914 0.021 0.000 2.216 180 V HA -0.202 3.918 4.120 0.000 0.000 0.243 180 V C 1.392 177.497 176.094 0.020 0.000 1.044 180 V CA 1.434 63.751 62.300 0.028 0.000 0.995 180 V CB -0.410 31.437 31.823 0.041 0.000 0.633 180 V HN 0.244 nan 8.190 nan 0.000 0.446 181 E N 0.000 120.210 120.200 0.017 0.000 2.725 181 E HA 0.000 4.350 4.350 0.000 0.000 0.291 181 E CA 0.000 56.408 56.400 0.013 0.000 0.976 181 E CB 0.000 29.708 29.700 0.013 0.000 0.812 181 E HN 0.000 nan 8.360 nan 0.000 0.440