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 3h9n_1_A DATA FIRST_RESID 8 DATA SEQUENCE HIEVVGKLGS TYGIRGWLRI YSSTEQAESI FDYQPWFLKI KGEWQSIELE DATA SEQUENCE NWRYHNHEII VKLKGVDDRE AAQILANVEI GVDLSVFPEL EEGDYYWHDL DATA SEQUENCE IGCTVVNLEG YTXGTVTEXX ETGSNDVLVV KANTKDAFGK QERLIPFLYE DATA SEQUENCE QVVKRVDLTT KTIEVDWDAG FLEHHHH 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.230 175.328 -0.164 0.000 0.993 8 H CA 0.000 55.972 56.048 -0.126 0.000 1.023 8 H CB 0.000 29.680 29.762 -0.137 0.000 1.292 9 I N 2.559 123.078 120.570 -0.085 0.000 2.683 9 I HA 0.089 4.260 4.170 0.001 0.000 0.286 9 I C -0.310 175.713 176.117 -0.157 0.000 1.175 9 I CA 1.086 62.217 61.300 -0.283 0.000 1.429 9 I CB 0.136 37.716 38.000 -0.699 0.000 1.371 9 I HN 0.300 nan 8.210 nan 0.000 0.569 10 E N 4.911 124.993 120.200 -0.197 0.000 2.292 10 E HA 0.375 4.726 4.350 0.001 0.000 0.272 10 E C -1.153 175.377 176.600 -0.116 0.000 0.881 10 E CA -0.928 55.413 56.400 -0.099 0.000 0.754 10 E CB 2.651 32.288 29.700 -0.105 0.000 1.201 10 E HN 0.238 nan 8.360 nan 0.000 0.425 11 V N 2.481 122.394 119.914 -0.002 0.000 2.673 11 V HA -0.021 4.100 4.120 0.001 0.000 0.303 11 V C 0.948 176.989 176.094 -0.089 0.000 1.046 11 V CA 0.485 62.787 62.300 0.003 0.000 1.126 11 V CB 0.809 32.677 31.823 0.076 0.000 0.934 11 V HN 0.707 nan 8.190 nan 0.000 0.487 12 V N 0.959 120.780 119.914 -0.154 0.000 3.392 12 V HA 0.796 4.917 4.120 0.001 0.000 0.294 12 V C 0.425 176.390 176.094 -0.215 0.000 1.561 12 V CA 0.595 62.780 62.300 -0.191 0.000 1.056 12 V CB 0.006 31.674 31.823 -0.259 0.000 0.882 12 V HN 1.109 nan 8.190 nan 0.000 0.440 13 G N -0.082 108.603 108.800 -0.192 0.000 2.428 13 G HA2 0.584 4.545 3.960 0.001 0.000 0.305 13 G HA3 0.584 4.545 3.960 0.001 0.000 0.305 13 G C -1.894 172.951 174.900 -0.091 0.000 1.260 13 G CA -0.372 44.623 45.100 -0.175 0.000 0.853 13 G HN 0.292 nan 8.290 nan 0.000 0.480 14 K N -0.285 120.085 120.400 -0.051 0.000 2.570 14 K HA 0.453 4.774 4.320 0.001 0.000 0.256 14 K C -1.109 175.527 176.600 0.061 0.000 0.939 14 K CA -0.697 55.614 56.287 0.041 0.000 0.833 14 K CB 1.742 34.312 32.500 0.117 0.000 1.318 14 K HN 0.462 nan 8.250 nan 0.000 0.433 15 L N 2.596 123.852 121.223 0.055 0.000 2.417 15 L HA 0.446 4.786 4.340 0.001 0.000 0.268 15 L C 1.036 177.979 176.870 0.122 0.000 1.158 15 L CA -0.045 54.825 54.840 0.050 0.000 0.819 15 L CB 1.053 43.153 42.059 0.069 0.000 1.112 15 L HN 0.880 nan 8.230 nan 0.000 0.458 16 G N 0.462 109.303 108.800 0.068 0.000 3.039 16 G HA2 0.279 4.240 3.960 0.001 0.000 0.159 16 G HA3 0.279 4.240 3.960 0.001 0.000 0.159 16 G C -0.645 174.352 174.900 0.162 0.000 1.284 16 G CA -0.343 44.879 45.100 0.203 0.000 0.996 16 G HN 0.492 nan 8.290 nan 0.000 0.592 17 S N -1.031 114.782 115.700 0.188 0.000 2.585 17 S HA 0.396 4.866 4.470 0.001 0.000 0.273 17 S C 0.624 175.319 174.600 0.160 0.000 1.339 17 S CA -0.067 58.230 58.200 0.160 0.000 1.028 17 S CB 0.620 63.922 63.200 0.169 0.000 0.906 17 S HN 0.669 nan 8.310 nan 0.000 0.528 18 T N 3.234 117.872 114.554 0.141 0.000 2.930 18 T HA 0.258 4.608 4.350 0.001 0.000 0.306 18 T C -0.956 173.854 174.700 0.182 0.000 1.045 18 T CA 0.036 62.229 62.100 0.154 0.000 1.134 18 T CB -0.145 68.787 68.868 0.108 0.000 0.961 18 T HN 0.548 nan 8.240 nan 0.000 0.545 19 Y N 3.857 124.211 120.300 0.091 0.000 2.485 19 Y HA 0.548 5.099 4.550 0.002 0.000 0.345 19 Y C 0.556 176.474 175.900 0.029 0.000 0.998 19 Y CA 0.518 58.637 58.100 0.033 0.000 1.059 19 Y CB 1.264 39.717 38.460 -0.012 0.000 1.234 19 Y HN 1.162 nan 8.280 nan 0.000 0.461 20 G N 4.001 112.358 108.800 -0.738 0.000 2.641 20 G HA2 -0.336 3.625 3.960 0.001 0.000 0.254 20 G HA3 -0.336 3.625 3.960 0.001 0.000 0.254 20 G C 0.027 174.854 174.900 -0.121 0.000 1.315 20 G CA 0.335 45.195 45.100 -0.400 0.000 0.907 20 G HN 1.260 nan 8.290 nan 0.000 0.572 21 I N -0.532 120.018 120.570 -0.033 0.000 4.240 21 I HA 0.328 4.499 4.170 0.001 0.000 0.331 21 I C 1.751 177.910 176.117 0.071 0.000 1.381 21 I CA -0.199 61.108 61.300 0.011 0.000 1.136 21 I CB 0.076 38.068 38.000 -0.012 0.000 1.137 21 I HN 0.467 nan 8.210 nan 0.000 0.411 22 R N 0.542 121.126 120.500 0.140 0.000 2.427 22 R HA 0.324 4.664 4.340 0.001 0.000 0.262 22 R C 1.141 177.571 176.300 0.215 0.000 0.943 22 R CA 0.650 56.861 56.100 0.185 0.000 1.081 22 R CB 0.689 31.126 30.300 0.228 0.000 1.166 22 R HN 0.479 nan 8.270 nan 0.000 0.534 23 G N 0.091 109.016 108.800 0.209 0.000 2.253 23 G HA2 -0.209 3.752 3.960 0.001 0.000 0.209 23 G HA3 -0.209 3.752 3.960 0.001 0.000 0.209 23 G C -0.270 174.732 174.900 0.170 0.000 0.997 23 G CA -0.682 44.501 45.100 0.138 0.000 0.640 23 G HN 0.177 nan 8.290 nan 0.000 0.496 24 W N 1.749 123.101 121.300 0.087 0.000 2.148 24 W HA 0.589 5.249 4.660 0.000 0.000 0.347 24 W C 0.933 177.529 176.519 0.128 0.000 1.288 24 W CA 0.620 58.031 57.345 0.109 0.000 1.252 24 W CB 0.350 29.894 29.460 0.140 0.000 1.156 24 W HN 0.524 nan 8.180 nan 0.000 0.580 25 L N -0.174 121.255 121.223 0.343 0.000 2.518 25 L HA 0.672 5.013 4.340 0.001 0.000 0.257 25 L C -0.312 176.659 176.870 0.169 0.000 0.980 25 L CA -1.727 53.254 54.840 0.235 0.000 0.837 25 L CB 1.587 43.740 42.059 0.158 0.000 1.410 25 L HN 0.338 nan 8.230 nan 0.000 0.410 26 R N 1.144 121.700 120.500 0.094 0.000 2.801 26 R HA 0.633 4.974 4.340 0.001 0.000 0.273 26 R C -0.614 175.557 176.300 -0.215 0.000 1.080 26 R CA -0.108 55.955 56.100 -0.061 0.000 1.197 26 R CB 0.800 31.034 30.300 -0.110 0.000 1.109 26 R HN 0.694 nan 8.270 nan 0.000 0.535 27 I N -0.092 120.219 120.570 -0.433 0.000 2.913 27 I HA 0.344 4.515 4.170 0.001 0.000 0.302 27 I C -1.700 173.989 176.117 -0.713 0.000 1.246 27 I CA -1.022 60.013 61.300 -0.441 0.000 1.010 27 I CB 1.921 39.847 38.000 -0.123 0.000 1.259 27 I HN 0.468 nan 8.210 nan 0.000 0.434 28 Y N 3.965 124.257 120.300 -0.014 0.000 2.322 28 Y HA 0.385 4.936 4.550 0.002 0.000 0.324 28 Y C -0.173 175.674 175.900 -0.088 0.000 1.027 28 Y CA -0.919 57.168 58.100 -0.021 0.000 1.179 28 Y CB 1.959 40.420 38.460 0.001 0.000 1.136 28 Y HN 0.416 nan 8.280 nan 0.000 0.449 29 S N -0.003 115.699 115.700 0.003 0.000 2.462 29 S HA 0.394 4.865 4.470 0.001 0.000 0.294 29 S C 0.395 174.970 174.600 -0.042 0.000 1.144 29 S CA -0.701 57.438 58.200 -0.101 0.000 1.088 29 S CB 1.688 64.761 63.200 -0.212 0.000 1.009 29 S HN 0.522 nan 8.310 nan 0.000 0.484 30 S N 1.518 117.182 115.700 -0.060 0.000 2.562 30 S HA 0.040 4.511 4.470 0.001 0.000 0.221 30 S C 1.106 175.682 174.600 -0.040 0.000 0.975 30 S CA 0.161 58.340 58.200 -0.035 0.000 0.918 30 S CB -0.260 62.918 63.200 -0.037 0.000 0.772 30 S HN 0.925 nan 8.310 nan 0.000 0.531 31 T N 2.941 117.456 114.554 -0.065 0.000 2.891 31 T HA -0.076 4.275 4.350 0.001 0.000 0.296 31 T C 1.298 175.993 174.700 -0.008 0.000 1.025 31 T CA 0.097 62.170 62.100 -0.044 0.000 1.149 31 T CB 0.196 69.032 68.868 -0.055 0.000 1.007 31 T HN 0.249 nan 8.240 nan 0.000 0.528 32 E N 3.478 123.681 120.200 0.004 0.000 2.233 32 E HA -0.317 4.034 4.350 0.001 0.000 0.210 32 E C 1.701 178.319 176.600 0.029 0.000 1.046 32 E CA 2.511 58.922 56.400 0.017 0.000 0.844 32 E CB 0.004 29.718 29.700 0.024 0.000 0.741 32 E HN 0.987 nan 8.360 nan 0.000 0.465 33 Q N -1.583 118.239 119.800 0.037 0.000 2.652 33 Q HA 0.467 4.808 4.340 0.001 0.000 0.211 33 Q C 1.291 177.326 176.000 0.059 0.000 0.858 33 Q CA 0.877 56.711 55.803 0.052 0.000 0.895 33 Q CB 0.607 29.383 28.738 0.064 0.000 1.194 33 Q HN 0.087 nan 8.270 nan 0.000 0.645 34 A N 0.058 122.909 122.820 0.052 0.000 3.459 34 A HA 0.018 4.339 4.320 0.001 0.000 0.107 34 A C 1.073 178.668 177.584 0.017 0.000 1.325 34 A CA 0.308 52.379 52.037 0.057 0.000 1.399 34 A CB -0.907 18.170 19.000 0.128 0.000 1.167 34 A HN 0.188 nan 8.150 nan 0.000 0.528 35 E N 1.231 121.498 120.200 0.111 0.000 2.472 35 E HA -0.044 4.307 4.350 0.001 0.000 0.200 35 E C 1.526 178.172 176.600 0.076 0.000 1.046 35 E CA 0.733 57.225 56.400 0.153 0.000 0.871 35 E CB -0.038 29.840 29.700 0.298 0.000 0.806 35 E HN 0.438 nan 8.360 nan 0.000 0.533 36 S N 0.875 116.590 115.700 0.025 0.000 2.442 36 S HA -0.094 4.377 4.470 0.001 0.000 0.236 36 S C 1.782 176.383 174.600 0.001 0.000 1.007 36 S CA 0.339 58.560 58.200 0.034 0.000 0.965 36 S CB -0.120 63.128 63.200 0.080 0.000 0.773 36 S HN 0.374 nan 8.310 nan 0.000 0.504 37 I N 0.035 120.496 120.570 -0.182 0.000 2.756 37 I HA -0.110 4.061 4.170 0.001 0.000 0.262 37 I C 0.680 176.737 176.117 -0.101 0.000 1.225 37 I CA 1.121 62.301 61.300 -0.200 0.000 1.472 37 I CB -0.131 37.552 38.000 -0.528 0.000 1.094 37 I HN 0.273 nan 8.210 nan 0.000 0.454 38 F N 0.571 120.529 119.950 0.013 0.000 2.780 38 F HA -0.028 4.500 4.527 0.001 0.000 0.299 38 F C 1.578 177.323 175.800 -0.091 0.000 1.146 38 F CA 0.391 58.345 58.000 -0.075 0.000 1.428 38 F CB -0.418 38.338 39.000 -0.406 0.000 1.115 38 F HN 0.110 nan 8.300 nan 0.000 0.583 39 D N -1.128 119.209 120.400 -0.106 0.000 2.319 39 D HA -0.012 4.629 4.640 0.001 0.000 0.230 39 D C -0.480 175.419 176.300 -0.669 0.000 1.094 39 D CA 0.548 54.311 54.000 -0.396 0.000 0.856 39 D CB -0.093 40.358 40.800 -0.581 0.000 0.915 39 D HN 0.176 nan 8.370 nan 0.000 0.517 40 Y N 0.377 120.767 120.300 0.149 0.000 2.425 40 Y HA 0.447 4.998 4.550 0.001 0.000 0.344 40 Y C 0.342 176.321 175.900 0.131 0.000 0.969 40 Y CA -0.846 57.348 58.100 0.156 0.000 1.052 40 Y CB 1.691 40.252 38.460 0.168 0.000 1.215 40 Y HN -0.325 nan 8.280 nan 0.000 0.451 41 Q N 3.257 123.183 119.800 0.210 0.000 2.340 41 Q HA 0.440 4.781 4.340 0.001 0.000 0.276 41 Q C -2.522 173.502 176.000 0.039 0.000 1.048 41 Q CA -1.686 54.138 55.803 0.034 0.000 0.832 41 Q CB 2.788 31.483 28.738 -0.070 0.000 1.373 41 Q HN 0.556 nan 8.270 nan 0.000 0.409 42 P HA 0.402 nan 4.420 nan 0.000 0.302 42 P C -0.679 176.539 177.300 -0.136 0.000 1.307 42 P CA -0.337 62.639 63.100 -0.206 0.000 0.754 42 P CB 0.942 32.446 31.700 -0.326 0.000 1.298 43 W N -1.188 119.854 121.300 -0.430 0.000 2.578 43 W HA 0.486 5.147 4.660 0.001 0.000 0.364 43 W C -0.710 175.416 176.519 -0.656 0.000 1.144 43 W CA -0.497 56.618 57.345 -0.384 0.000 1.242 43 W CB 0.451 29.799 29.460 -0.187 0.000 1.382 43 W HN 0.078 nan 8.180 nan 0.000 0.625 44 F N 2.016 121.992 119.950 0.043 0.000 2.536 44 F HA 0.427 4.955 4.527 0.002 0.000 0.322 44 F C -0.331 175.589 175.800 0.201 0.000 1.144 44 F CA -0.787 57.215 58.000 0.003 0.000 0.924 44 F CB 0.893 39.636 39.000 -0.428 0.000 1.181 44 F HN -0.268 nan 8.300 nan 0.000 0.438 45 L N 3.462 124.995 121.223 0.516 0.000 2.295 45 L HA 0.472 4.813 4.340 0.001 0.000 0.285 45 L C 0.010 177.178 176.870 0.496 0.000 1.035 45 L CA -0.898 54.212 54.840 0.450 0.000 0.806 45 L CB 1.640 43.851 42.059 0.254 0.000 1.214 45 L HN 0.513 nan 8.230 nan 0.000 0.426 46 K N 4.488 125.066 120.400 0.296 0.000 2.273 46 K HA 0.497 4.818 4.320 0.001 0.000 0.287 46 K C -0.949 175.609 176.600 -0.069 0.000 1.089 46 K CA -0.105 56.076 56.287 -0.176 0.000 0.909 46 K CB 0.312 32.460 32.500 -0.588 0.000 1.123 46 K HN 0.486 nan 8.250 nan 0.000 0.473 47 I N 4.451 124.999 120.570 -0.037 0.000 2.465 47 I HA 0.163 4.334 4.170 0.001 0.000 0.291 47 I C -0.182 175.907 176.117 -0.047 0.000 1.014 47 I CA -1.055 60.236 61.300 -0.015 0.000 1.093 47 I CB 1.815 39.837 38.000 0.036 0.000 1.267 47 I HN 0.556 nan 8.210 nan 0.000 0.431 48 K N 4.221 124.590 120.400 -0.051 0.000 3.077 48 K HA -0.200 4.121 4.320 0.001 0.000 0.264 48 K C 0.740 177.284 176.600 -0.093 0.000 1.008 48 K CA 0.963 57.217 56.287 -0.056 0.000 0.740 48 K CB -1.618 30.863 32.500 -0.031 0.000 1.273 48 K HN 1.177 nan 8.250 nan 0.000 0.477 49 G N -0.806 107.908 108.800 -0.144 0.000 2.203 49 G HA2 -0.376 3.585 3.960 0.001 0.000 0.263 49 G HA3 -0.376 3.585 3.960 0.001 0.000 0.263 49 G C -0.080 174.660 174.900 -0.266 0.000 1.012 49 G CA 0.751 45.725 45.100 -0.210 0.000 0.749 49 G HN 0.562 nan 8.290 nan 0.000 0.512 50 E N -1.324 118.733 120.200 -0.239 0.000 2.288 50 E HA 0.509 4.860 4.350 0.001 0.000 0.268 50 E C -0.684 175.830 176.600 -0.144 0.000 0.885 50 E CA -1.456 54.829 56.400 -0.192 0.000 0.767 50 E CB 1.135 30.802 29.700 -0.056 0.000 1.220 50 E HN 0.260 nan 8.360 nan 0.000 0.427 51 W N 2.952 124.260 121.300 0.013 0.000 2.358 51 W HA 0.196 4.857 4.660 0.001 0.000 0.307 51 W C -0.012 176.618 176.519 0.185 0.000 1.203 51 W CA -0.683 56.702 57.345 0.067 0.000 1.279 51 W CB 1.045 30.438 29.460 -0.112 0.000 1.264 51 W HN 0.159 nan 8.180 nan 0.000 0.474 52 Q N 2.805 122.929 119.800 0.541 0.000 2.325 52 Q HA 0.205 4.545 4.340 0.001 0.000 0.262 52 Q C -0.073 176.159 176.000 0.387 0.000 0.968 52 Q CA -0.540 55.491 55.803 0.379 0.000 0.877 52 Q CB 2.019 30.892 28.738 0.226 0.000 1.253 52 Q HN 0.332 nan 8.270 nan 0.000 0.448 53 S N 2.845 118.733 115.700 0.313 0.000 2.560 53 S HA 0.465 4.936 4.470 0.001 0.000 0.284 53 S C -0.140 174.423 174.600 -0.062 0.000 1.327 53 S CA -0.124 58.043 58.200 -0.055 0.000 1.055 53 S CB 0.149 63.343 63.200 -0.010 0.000 0.868 53 S HN 0.589 nan 8.310 nan 0.000 0.506 54 I N 2.814 123.291 120.570 -0.155 0.000 2.743 54 I HA 0.319 4.490 4.170 0.001 0.000 0.292 54 I C -0.925 175.113 176.117 -0.133 0.000 1.343 54 I CA -0.486 60.771 61.300 -0.070 0.000 1.038 54 I CB 1.919 39.936 38.000 0.029 0.000 1.311 54 I HN 0.632 nan 8.210 nan 0.000 0.426 55 E N 6.430 126.542 120.200 -0.146 0.000 2.200 55 E HA 0.309 4.660 4.350 0.001 0.000 0.283 55 E C -1.407 175.029 176.600 -0.274 0.000 1.015 55 E CA -0.789 55.483 56.400 -0.212 0.000 0.819 55 E CB 1.645 31.252 29.700 -0.155 0.000 1.081 55 E HN 0.504 nan 8.360 nan 0.000 0.397 56 L N 4.383 125.344 121.223 -0.437 0.000 2.349 56 L HA 0.155 4.496 4.340 0.001 0.000 0.275 56 L C 0.528 177.220 176.870 -0.297 0.000 1.115 56 L CA 0.719 55.267 54.840 -0.487 0.000 0.820 56 L CB 0.956 42.533 42.059 -0.805 0.000 1.135 56 L HN 0.745 nan 8.230 nan 0.000 0.445 57 E N 2.190 122.234 120.200 -0.260 0.000 2.244 57 E HA 0.138 4.489 4.350 0.001 0.000 0.196 57 E C -0.237 176.261 176.600 -0.170 0.000 0.939 57 E CA 0.105 56.382 56.400 -0.205 0.000 0.884 57 E CB 0.485 30.052 29.700 -0.221 0.000 0.850 57 E HN 0.712 nan 8.360 nan 0.000 0.481 58 N N -0.687 117.894 118.700 -0.198 0.000 3.348 58 N HA 0.132 4.873 4.740 0.001 0.000 0.233 58 N C -2.084 173.423 175.510 -0.006 0.000 1.440 58 N CA -0.733 52.252 53.050 -0.108 0.000 0.887 58 N CB 1.000 39.428 38.487 -0.098 0.000 1.410 58 N HN 0.082 nan 8.380 nan 0.000 0.502 59 W N 0.859 122.076 121.300 -0.137 0.000 3.059 59 W HA 0.697 5.358 4.660 0.001 0.000 0.329 59 W C -1.467 175.018 176.519 -0.056 0.000 1.246 59 W CA -0.743 56.560 57.345 -0.070 0.000 1.190 59 W CB 0.570 29.761 29.460 -0.449 0.000 1.423 59 W HN 0.938 nan 8.180 nan 0.000 0.571 60 R N 0.247 120.817 120.500 0.117 0.000 2.752 60 R HA 0.503 4.844 4.340 0.001 0.000 0.277 60 R C -2.306 173.934 176.300 -0.100 0.000 1.024 60 R CA -0.932 55.054 56.100 -0.189 0.000 0.866 60 R CB 1.329 31.522 30.300 -0.178 0.000 1.278 60 R HN 0.339 nan 8.270 nan 0.000 0.473 61 Y N 0.297 120.604 120.300 0.012 0.000 2.313 61 Y HA 0.301 4.851 4.550 0.002 0.000 0.332 61 Y C -0.109 175.811 175.900 0.033 0.000 1.071 61 Y CA 0.057 58.191 58.100 0.058 0.000 1.169 61 Y CB 1.246 39.721 38.460 0.026 0.000 1.192 61 Y HN 0.642 nan 8.280 nan 0.000 0.487 62 H N 4.567 123.698 119.070 0.101 0.000 2.423 62 H HA 0.334 4.891 4.556 0.002 0.000 0.237 62 H C -0.948 174.446 175.328 0.109 0.000 1.391 62 H CA -0.996 55.045 56.048 -0.011 0.000 1.453 62 H CB -0.577 29.032 29.762 -0.254 0.000 1.484 62 H HN 0.651 nan 8.280 nan 0.000 0.505 63 N N 4.043 122.733 118.700 -0.017 0.000 2.573 63 N HA -0.209 4.532 4.740 0.001 0.000 0.275 63 N C -0.709 175.010 175.510 0.350 0.000 1.208 63 N CA 1.087 54.205 53.050 0.113 0.000 0.688 63 N CB -1.556 36.863 38.487 -0.114 0.000 0.882 63 N HN 0.889 nan 8.380 nan 0.000 0.548 64 H N -1.781 117.339 119.070 0.082 0.000 2.776 64 H HA -0.191 4.366 4.556 0.001 0.000 0.300 64 H C 0.112 175.579 175.328 0.232 0.000 1.161 64 H CA 1.706 57.833 56.048 0.131 0.000 1.147 64 H CB -1.154 28.646 29.762 0.064 0.000 1.366 64 H HN 0.719 nan 8.280 nan 0.000 0.397 65 E N 0.400 120.839 120.200 0.398 0.000 2.361 65 E HA 0.328 4.679 4.350 0.001 0.000 0.270 65 E C -0.360 176.378 176.600 0.230 0.000 0.911 65 E CA -0.576 56.003 56.400 0.298 0.000 0.818 65 E CB 1.137 30.982 29.700 0.242 0.000 1.332 65 E HN 0.285 nan 8.360 nan 0.000 0.402 66 I N 4.851 125.501 120.570 0.133 0.000 2.588 66 I HA 0.226 4.397 4.170 0.001 0.000 0.283 66 I C 0.390 176.539 176.117 0.052 0.000 1.119 66 I CA 0.069 61.355 61.300 -0.024 0.000 1.419 66 I CB 0.523 38.517 38.000 -0.009 0.000 1.394 66 I HN 0.479 nan 8.210 nan 0.000 0.562 67 I N 6.341 126.979 120.570 0.113 0.000 2.545 67 I HA 0.544 4.715 4.170 0.001 0.000 0.292 67 I C -1.082 175.292 176.117 0.429 0.000 1.040 67 I CA -0.617 60.798 61.300 0.191 0.000 1.068 67 I CB 1.922 39.929 38.000 0.013 0.000 1.251 67 I HN 0.262 nan 8.210 nan 0.000 0.424 68 V N 6.009 126.152 119.914 0.381 0.000 2.919 68 V HA 0.548 4.668 4.120 0.001 0.000 0.316 68 V C -0.753 175.266 176.094 -0.125 0.000 1.077 68 V CA -0.662 61.785 62.300 0.245 0.000 0.977 68 V CB 2.186 34.187 31.823 0.295 0.000 1.039 68 V HN 0.684 nan 8.190 nan 0.000 0.441 69 K N 3.347 123.416 120.400 -0.551 0.000 2.604 69 K HA 0.587 4.908 4.320 0.001 0.000 0.247 69 K C -1.411 174.913 176.600 -0.461 0.000 0.956 69 K CA -0.198 55.550 56.287 -0.898 0.000 0.896 69 K CB 0.685 32.087 32.500 -1.830 0.000 1.131 69 K HN 0.552 nan 8.250 nan 0.000 0.440 70 L N 3.895 124.953 121.223 -0.274 0.000 2.399 70 L HA 0.400 4.741 4.340 0.001 0.000 0.265 70 L C 1.598 178.371 176.870 -0.162 0.000 1.089 70 L CA -1.031 53.703 54.840 -0.177 0.000 0.802 70 L CB 0.837 42.860 42.059 -0.061 0.000 1.180 70 L HN 0.571 nan 8.230 nan 0.000 0.454 71 K N 2.080 122.398 120.400 -0.137 0.000 1.988 71 K HA -0.166 4.155 4.320 0.001 0.000 0.221 71 K C 1.698 178.255 176.600 -0.071 0.000 1.053 71 K CA 2.112 58.336 56.287 -0.106 0.000 0.959 71 K CB -0.638 31.806 32.500 -0.094 0.000 0.728 71 K HN 0.953 nan 8.250 nan 0.000 0.447 72 G N 0.428 109.200 108.800 -0.046 0.000 2.598 72 G HA2 -0.026 3.935 3.960 0.001 0.000 0.215 72 G HA3 -0.026 3.935 3.960 0.001 0.000 0.215 72 G C 0.383 175.273 174.900 -0.018 0.000 1.131 72 G CA 0.108 45.194 45.100 -0.024 0.000 0.785 72 G HN 0.132 nan 8.290 nan 0.000 0.539 73 V N 1.084 120.981 119.914 -0.029 0.000 2.406 73 V HA 0.341 4.461 4.120 0.001 0.000 0.272 73 V C -0.461 175.617 176.094 -0.027 0.000 1.043 73 V CA -0.307 61.983 62.300 -0.017 0.000 0.915 73 V CB 1.428 33.245 31.823 -0.011 0.000 0.988 73 V HN 0.188 nan 8.190 nan 0.000 0.466 74 D N 2.089 122.489 120.400 0.001 0.000 2.582 74 D HA 0.278 4.919 4.640 0.001 0.000 0.246 74 D C -0.492 175.834 176.300 0.044 0.000 1.334 74 D CA -0.164 53.844 54.000 0.014 0.000 0.805 74 D CB 0.614 41.419 40.800 0.009 0.000 1.087 74 D HN 0.877 nan 8.370 nan 0.000 0.499 75 D N -2.402 118.028 120.400 0.049 0.000 2.653 75 D HA 0.129 4.770 4.640 0.001 0.000 0.258 75 D C 0.658 176.995 176.300 0.061 0.000 1.252 75 D CA -0.929 53.106 54.000 0.057 0.000 0.777 75 D CB 1.245 42.069 40.800 0.040 0.000 1.339 75 D HN -0.182 nan 8.370 nan 0.000 0.422 76 R N 0.172 120.706 120.500 0.057 0.000 2.103 76 R HA -0.241 4.100 4.340 0.001 0.000 0.242 76 R C 1.581 177.910 176.300 0.048 0.000 1.142 76 R CA 2.172 58.304 56.100 0.054 0.000 0.960 76 R CB -0.039 30.282 30.300 0.034 0.000 0.858 76 R HN 0.697 nan 8.270 nan 0.000 0.439 77 E N -0.546 119.677 120.200 0.038 0.000 2.072 77 E HA -0.148 4.203 4.350 0.001 0.000 0.190 77 E C 1.727 178.349 176.600 0.037 0.000 0.982 77 E CA 1.004 57.424 56.400 0.034 0.000 0.803 77 E CB -0.083 29.633 29.700 0.027 0.000 0.755 77 E HN 0.510 nan 8.360 nan 0.000 0.453 78 A N 0.790 123.633 122.820 0.037 0.000 2.015 78 A HA 0.010 4.330 4.320 0.001 0.000 0.219 78 A C 2.217 179.827 177.584 0.044 0.000 1.163 78 A CA 1.443 53.502 52.037 0.036 0.000 0.646 78 A CB -0.352 18.666 19.000 0.030 0.000 0.806 78 A HN 0.377 nan 8.150 nan 0.000 0.448 79 A N -1.241 121.612 122.820 0.054 0.000 1.975 79 A HA 0.005 4.326 4.320 0.001 0.000 0.215 79 A C 2.042 179.668 177.584 0.069 0.000 1.170 79 A CA 1.470 53.548 52.037 0.068 0.000 0.656 79 A CB -0.371 18.682 19.000 0.089 0.000 0.821 79 A HN 0.472 nan 8.150 nan 0.000 0.449 80 Q N 0.189 120.026 119.800 0.062 0.000 2.112 80 Q HA -0.151 4.190 4.340 0.001 0.000 0.206 80 Q C 1.752 177.785 176.000 0.053 0.000 0.987 80 Q CA 2.005 57.843 55.803 0.058 0.000 0.858 80 Q CB -0.469 28.297 28.738 0.047 0.000 0.905 80 Q HN 0.731 nan 8.270 nan 0.000 0.420 81 I N -0.247 120.351 120.570 0.048 0.000 2.335 81 I HA -0.276 3.895 4.170 0.001 0.000 0.251 81 I C 1.579 177.726 176.117 0.050 0.000 1.129 81 I CA 0.950 62.276 61.300 0.043 0.000 1.402 81 I CB -0.190 37.833 38.000 0.039 0.000 1.069 81 I HN 0.250 nan 8.210 nan 0.000 0.424 82 L N 0.501 121.760 121.223 0.060 0.000 2.509 82 L HA 0.189 4.530 4.340 0.001 0.000 0.222 82 L C 1.399 178.314 176.870 0.074 0.000 1.123 82 L CA -0.454 54.428 54.840 0.069 0.000 0.856 82 L CB -0.348 41.757 42.059 0.077 0.000 0.985 82 L HN 0.108 nan 8.230 nan 0.000 0.456 83 A N 0.969 123.835 122.820 0.075 0.000 2.584 83 A HA -0.063 4.258 4.320 0.001 0.000 0.239 83 A C 0.843 178.476 177.584 0.082 0.000 1.043 83 A CA 0.307 52.396 52.037 0.086 0.000 0.756 83 A CB -0.206 18.844 19.000 0.084 0.000 0.963 83 A HN 0.635 nan 8.150 nan 0.000 0.511 84 N N -1.379 117.382 118.700 0.101 0.000 2.776 84 N HA -0.163 4.578 4.740 0.001 0.000 0.250 84 N C -0.067 175.483 175.510 0.067 0.000 1.112 84 N CA 1.231 54.335 53.050 0.091 0.000 0.733 84 N CB -2.076 36.452 38.487 0.069 0.000 1.097 84 N HN 1.296 nan 8.380 nan 0.000 0.558 85 V N -2.213 117.743 119.914 0.070 0.000 2.612 85 V HA 0.502 4.623 4.120 0.001 0.000 0.301 85 V C 0.750 176.889 176.094 0.075 0.000 1.046 85 V CA -0.930 61.408 62.300 0.063 0.000 0.946 85 V CB 2.120 33.987 31.823 0.073 0.000 1.003 85 V HN 0.068 nan 8.190 nan 0.000 0.459 86 E N 2.992 123.243 120.200 0.085 0.000 2.373 86 E HA 0.449 4.799 4.350 0.001 0.000 0.267 86 E C -0.772 175.953 176.600 0.210 0.000 1.032 86 E CA -0.146 56.330 56.400 0.126 0.000 0.889 86 E CB 1.455 31.247 29.700 0.153 0.000 0.984 86 E HN 0.633 nan 8.360 nan 0.000 0.425 87 I N 1.663 122.260 120.570 0.046 0.000 2.412 87 I HA 0.438 4.609 4.170 0.001 0.000 0.296 87 I C 0.490 176.492 176.117 -0.191 0.000 0.987 87 I CA -0.421 60.807 61.300 -0.119 0.000 1.180 87 I CB 1.818 39.518 38.000 -0.500 0.000 1.340 87 I HN 0.489 nan 8.210 nan 0.000 0.455 88 G N 4.487 113.100 108.800 -0.312 0.000 2.574 88 G HA2 0.761 4.721 3.960 0.001 0.000 0.299 88 G HA3 0.761 4.721 3.960 0.001 0.000 0.299 88 G C -1.193 173.528 174.900 -0.298 0.000 1.298 88 G CA -0.574 44.239 45.100 -0.478 0.000 0.952 88 G HN 0.553 nan 8.290 nan 0.000 0.477 89 V N -1.947 117.816 119.914 -0.251 0.000 3.078 89 V HA 0.706 4.827 4.120 0.001 0.000 0.311 89 V C -1.299 174.710 176.094 -0.142 0.000 1.138 89 V CA -1.200 61.053 62.300 -0.078 0.000 1.007 89 V CB 2.235 33.983 31.823 -0.124 0.000 1.045 89 V HN 0.582 nan 8.190 nan 0.000 0.432 90 D N 2.465 122.837 120.400 -0.046 0.000 2.422 90 D HA 0.257 4.898 4.640 0.001 0.000 0.227 90 D C 0.375 176.561 176.300 -0.190 0.000 1.190 90 D CA -0.210 53.697 54.000 -0.156 0.000 0.905 90 D CB 1.008 41.730 40.800 -0.129 0.000 1.034 90 D HN 0.524 nan 8.370 nan 0.000 0.507 91 L N 3.031 124.124 121.223 -0.217 0.000 2.688 91 L HA 0.081 4.422 4.340 0.001 0.000 0.234 91 L C 0.714 177.501 176.870 -0.140 0.000 1.192 91 L CA 0.174 54.904 54.840 -0.184 0.000 0.984 91 L CB -1.187 40.750 42.059 -0.202 0.000 1.232 91 L HN 0.302 nan 8.230 nan 0.000 0.465 92 S N -0.446 115.119 115.700 -0.224 0.000 2.608 92 S HA 0.311 4.782 4.470 0.001 0.000 0.261 92 S C 0.549 175.053 174.600 -0.160 0.000 1.314 92 S CA -0.754 57.317 58.200 -0.214 0.000 0.992 92 S CB 1.514 64.472 63.200 -0.403 0.000 0.935 92 S HN 0.105 nan 8.310 nan 0.000 0.564 93 V N -0.871 118.983 119.914 -0.100 0.000 2.999 93 V HA 0.405 4.526 4.120 0.001 0.000 0.307 93 V C -0.167 175.864 176.094 -0.106 0.000 1.084 93 V CA -0.610 61.669 62.300 -0.036 0.000 1.155 93 V CB -0.751 31.065 31.823 -0.011 0.000 0.975 93 V HN 0.695 nan 8.190 nan 0.000 0.490 94 F N 3.582 123.444 119.950 -0.147 0.000 2.378 94 F HA 0.579 5.107 4.527 0.001 0.000 0.325 94 F C -1.297 174.511 175.800 0.013 0.000 1.097 94 F CA -1.810 56.128 58.000 -0.102 0.000 1.079 94 F CB 0.961 39.784 39.000 -0.295 0.000 1.240 94 F HN 0.540 nan 8.300 nan 0.000 0.519 95 P HA -0.068 nan 4.420 nan 0.000 0.266 95 P C -0.894 176.564 177.300 0.263 0.000 1.195 95 P CA -0.197 63.016 63.100 0.189 0.000 0.768 95 P CB 0.542 32.337 31.700 0.158 0.000 0.838 96 E N 2.203 122.499 120.200 0.160 0.000 2.328 96 E HA 0.062 4.413 4.350 0.001 0.000 0.265 96 E C -0.410 176.249 176.600 0.098 0.000 1.057 96 E CA -0.678 55.806 56.400 0.140 0.000 0.916 96 E CB 0.160 29.906 29.700 0.076 0.000 0.993 96 E HN 0.210 nan 8.360 nan 0.000 0.446 97 L N 5.081 126.343 121.223 0.066 0.000 2.490 97 L HA -0.046 4.295 4.340 0.001 0.000 0.274 97 L C 1.056 177.887 176.870 -0.065 0.000 1.201 97 L CA 0.925 55.725 54.840 -0.066 0.000 0.869 97 L CB 0.566 42.468 42.059 -0.262 0.000 1.123 97 L HN 0.704 nan 8.230 nan 0.000 0.484 98 E N 1.781 121.949 120.200 -0.053 0.000 2.489 98 E HA 0.061 4.412 4.350 0.001 0.000 0.193 98 E C -0.033 176.532 176.600 -0.058 0.000 1.057 98 E CA 0.190 56.568 56.400 -0.037 0.000 0.866 98 E CB 0.373 30.066 29.700 -0.012 0.000 0.916 98 E HN 0.536 nan 8.360 nan 0.000 0.500 99 E N -0.327 119.800 120.200 -0.121 0.000 2.397 99 E HA 0.339 4.689 4.350 0.001 0.000 0.293 99 E C -0.109 176.240 176.600 -0.420 0.000 0.930 99 E CA -0.031 56.280 56.400 -0.148 0.000 0.793 99 E CB 0.913 30.594 29.700 -0.032 0.000 1.259 99 E HN 0.140 nan 8.360 nan 0.000 0.406 100 G N 3.805 112.204 108.800 -0.669 0.000 2.601 100 G HA2 -0.235 3.726 3.960 0.001 0.000 0.252 100 G HA3 -0.235 3.726 3.960 0.001 0.000 0.252 100 G C -0.728 173.471 174.900 -1.168 0.000 1.294 100 G CA 0.287 44.366 45.100 -1.702 0.000 0.912 100 G HN 0.751 nan 8.290 nan 0.000 0.574 101 D N -1.683 117.825 120.400 -1.486 0.000 2.559 101 D HA 0.423 5.064 4.640 0.001 0.000 0.250 101 D C 0.458 176.315 176.300 -0.739 0.000 1.135 101 D CA -0.782 52.774 54.000 -0.740 0.000 0.955 101 D CB 0.710 41.299 40.800 -0.352 0.000 1.442 101 D HN 0.294 nan 8.370 nan 0.000 0.471 102 Y N -0.625 119.410 120.300 -0.441 0.000 2.333 102 Y HA -0.200 4.351 4.550 0.001 0.000 0.290 102 Y C 2.242 177.889 175.900 -0.421 0.000 1.144 102 Y CA 1.107 58.847 58.100 -0.601 0.000 1.228 102 Y CB -0.381 37.890 38.460 -0.316 0.000 0.985 102 Y HN 0.537 nan 8.280 nan 0.000 0.542 103 Y N -1.176 119.076 120.300 -0.079 0.000 2.333 103 Y HA -0.289 4.262 4.550 0.002 0.000 0.290 103 Y C 1.569 177.572 175.900 0.172 0.000 1.144 103 Y CA 0.915 59.062 58.100 0.078 0.000 1.228 103 Y CB -0.363 38.197 38.460 0.166 0.000 0.985 103 Y HN 0.097 nan 8.280 nan 0.000 0.542 104 W N 0.156 121.413 121.300 -0.072 0.000 2.321 104 W HA -0.228 4.432 4.660 0.001 0.000 0.306 104 W C 2.429 178.901 176.519 -0.079 0.000 1.217 104 W CA 1.978 59.258 57.345 -0.110 0.000 1.257 104 W CB -1.501 27.878 29.460 -0.134 0.000 1.145 104 W HN 0.348 nan 8.180 nan 0.000 0.509 105 H N -1.080 118.044 119.070 0.090 0.000 2.460 105 H HA -0.164 4.393 4.556 0.002 0.000 0.297 105 H C 1.407 176.686 175.328 -0.082 0.000 1.103 105 H CA 1.138 57.177 56.048 -0.015 0.000 1.292 105 H CB -0.155 29.588 29.762 -0.031 0.000 1.376 105 H HN 0.066 nan 8.280 nan 0.000 0.531 106 D N 0.388 120.745 120.400 -0.071 0.000 2.317 106 D HA -0.040 4.601 4.640 0.001 0.000 0.211 106 D C 1.947 178.180 176.300 -0.111 0.000 0.966 106 D CA 0.446 54.339 54.000 -0.178 0.000 0.876 106 D CB 0.248 40.761 40.800 -0.478 0.000 0.927 106 D HN 0.434 nan 8.370 nan 0.000 0.519 107 L N 0.516 121.694 121.223 -0.075 0.000 2.270 107 L HA 0.028 4.369 4.340 0.001 0.000 0.210 107 L C 0.821 177.650 176.870 -0.068 0.000 1.104 107 L CA 0.127 54.928 54.840 -0.065 0.000 0.804 107 L CB 0.059 42.035 42.059 -0.137 0.000 0.937 107 L HN -0.084 nan 8.230 nan 0.000 0.450 108 I N 1.426 121.965 120.570 -0.052 0.000 2.752 108 I HA 0.010 4.181 4.170 0.001 0.000 0.289 108 I C 1.483 177.576 176.117 -0.040 0.000 1.197 108 I CA 1.201 62.471 61.300 -0.049 0.000 1.432 108 I CB -0.335 37.646 38.000 -0.032 0.000 1.359 108 I HN 0.413 nan 8.210 nan 0.000 0.571 109 G N 4.669 113.445 108.800 -0.039 0.000 2.195 109 G HA2 -0.233 3.728 3.960 0.001 0.000 0.246 109 G HA3 -0.233 3.728 3.960 0.001 0.000 0.246 109 G C 0.430 175.318 174.900 -0.021 0.000 0.984 109 G CA -0.039 45.044 45.100 -0.028 0.000 0.633 109 G HN 0.629 nan 8.290 nan 0.000 0.525 110 C N 1.255 120.542 119.300 -0.021 0.000 2.580 110 C HA 0.668 5.128 4.460 0.001 0.000 0.371 110 C C 1.105 176.093 174.990 -0.003 0.000 1.308 110 C CA 0.385 59.400 59.018 -0.005 0.000 2.428 110 C CB 0.930 28.673 27.740 0.005 0.000 2.529 110 C HN 0.498 nan 8.230 nan 0.000 0.657 111 T N 1.751 116.311 114.554 0.009 0.000 2.795 111 T HA 0.434 4.785 4.350 0.001 0.000 0.282 111 T C -0.382 174.335 174.700 0.028 0.000 0.980 111 T CA -0.263 61.844 62.100 0.013 0.000 1.012 111 T CB 1.023 69.897 68.868 0.010 0.000 0.936 111 T HN 0.427 nan 8.240 nan 0.000 0.457 112 V N 4.559 124.494 119.914 0.035 0.000 2.407 112 V HA 0.595 4.716 4.120 0.001 0.000 0.278 112 V C 0.084 176.231 176.094 0.087 0.000 1.037 112 V CA -0.630 61.704 62.300 0.057 0.000 0.900 112 V CB 1.217 33.069 31.823 0.048 0.000 0.983 112 V HN 0.756 nan 8.190 nan 0.000 0.459 113 V N 3.348 123.321 119.914 0.099 0.000 2.638 113 V HA 0.713 4.834 4.120 0.001 0.000 0.306 113 V C -0.379 175.800 176.094 0.142 0.000 1.052 113 V CA -0.860 61.513 62.300 0.121 0.000 0.885 113 V CB 1.865 33.737 31.823 0.083 0.000 0.999 113 V HN 0.901 nan 8.190 nan 0.000 0.424 114 N N 4.654 123.464 118.700 0.183 0.000 2.364 114 N HA 0.261 5.002 4.740 0.001 0.000 0.264 114 N C 0.650 176.239 175.510 0.131 0.000 1.263 114 N CA -0.652 52.499 53.050 0.168 0.000 0.959 114 N CB 0.269 38.862 38.487 0.176 0.000 1.204 114 N HN 0.475 nan 8.380 nan 0.000 0.550 115 L N -1.003 120.298 121.223 0.130 0.000 2.349 115 L HA -0.036 4.305 4.340 0.001 0.000 0.220 115 L C 1.631 178.498 176.870 -0.005 0.000 1.130 115 L CA 1.585 56.495 54.840 0.117 0.000 0.791 115 L CB -1.477 40.712 42.059 0.216 0.000 0.918 115 L HN 0.671 nan 8.230 nan 0.000 0.444 116 E N -0.814 119.380 120.200 -0.009 0.000 2.479 116 E HA 0.218 4.569 4.350 0.001 0.000 0.193 116 E C 1.483 178.100 176.600 0.028 0.000 1.049 116 E CA 0.577 56.935 56.400 -0.070 0.000 0.870 116 E CB -0.076 29.609 29.700 -0.026 0.000 0.944 116 E HN 0.346 nan 8.360 nan 0.000 0.492 117 G N 0.247 109.091 108.800 0.073 0.000 2.136 117 G HA2 -0.339 3.622 3.960 0.001 0.000 0.242 117 G HA3 -0.339 3.622 3.960 0.001 0.000 0.242 117 G C -0.242 174.733 174.900 0.124 0.000 0.989 117 G CA 0.263 45.413 45.100 0.082 0.000 0.682 117 G HN 0.346 nan 8.290 nan 0.000 0.522 118 Y N 2.202 122.527 120.300 0.042 0.000 2.316 118 Y HA 0.596 5.147 4.550 0.002 0.000 0.331 118 Y C 1.057 176.997 175.900 0.067 0.000 1.083 118 Y CA 0.400 58.538 58.100 0.064 0.000 1.206 118 Y CB 1.011 39.525 38.460 0.090 0.000 1.195 118 Y HN 0.141 nan 8.280 nan 0.000 0.497 122 T N 0.572 115.128 114.554 0.004 0.000 2.767 122 T HA 0.482 4.833 4.350 0.001 0.000 0.284 122 T C 0.185 174.872 174.700 -0.022 0.000 0.973 122 T CA -0.183 61.911 62.100 -0.009 0.000 0.996 122 T CB 1.506 70.366 68.868 -0.013 0.000 0.927 122 T HN 1.211 nan 8.240 nan 0.000 0.456 123 V N 5.253 125.145 119.914 -0.037 0.000 2.446 123 V HA 0.205 4.326 4.120 0.001 0.000 0.276 123 V C 1.265 177.320 176.094 -0.064 0.000 1.030 123 V CA 0.868 63.128 62.300 -0.065 0.000 1.033 123 V CB 0.335 32.100 31.823 -0.097 0.000 0.993 123 V HN 1.119 nan 8.190 nan 0.000 0.477 124 T N 2.572 117.089 114.554 -0.062 0.000 3.037 124 T HA 0.307 4.658 4.350 0.001 0.000 0.251 124 T C 0.476 175.139 174.700 -0.062 0.000 1.079 124 T CA 0.708 62.777 62.100 -0.053 0.000 1.067 124 T CB 0.121 68.966 68.868 -0.039 0.000 0.948 124 T HN 0.875 nan 8.240 nan 0.000 0.496 129 T N 1.371 115.951 114.554 0.043 0.000 3.023 129 T HA 0.411 4.762 4.350 0.001 0.000 0.249 129 T C 0.593 175.314 174.700 0.037 0.000 1.050 129 T CA 1.326 63.445 62.100 0.031 0.000 1.088 129 T CB 0.400 69.278 68.868 0.017 0.000 0.946 129 T HN 0.554 nan 8.240 nan 0.000 0.480 130 G N -0.289 108.538 108.800 0.046 0.000 3.645 130 G HA2 0.176 4.137 3.960 0.001 0.000 0.122 130 G HA3 0.176 4.137 3.960 0.001 0.000 0.122 130 G C 0.667 175.600 174.900 0.055 0.000 1.252 130 G CA 0.561 45.687 45.100 0.044 0.000 1.225 130 G HN 0.236 nan 8.290 nan 0.000 0.541 131 S N 1.437 117.168 115.700 0.052 0.000 2.666 131 S HA 0.330 4.801 4.470 0.001 0.000 0.239 131 S C -0.231 174.409 174.600 0.066 0.000 1.031 131 S CA -0.420 57.817 58.200 0.061 0.000 1.015 131 S CB 0.332 63.560 63.200 0.047 0.000 0.981 131 S HN 0.359 nan 8.310 nan 0.000 0.547 132 N N 2.964 121.697 118.700 0.055 0.000 2.446 132 N HA 0.343 5.083 4.740 0.001 0.000 0.265 132 N C -1.594 173.938 175.510 0.036 0.000 0.975 132 N CA -0.267 52.807 53.050 0.040 0.000 0.928 132 N CB 1.140 39.637 38.487 0.017 0.000 1.160 132 N HN 0.118 nan 8.380 nan 0.000 0.495 133 D N 1.067 121.490 120.400 0.038 0.000 2.177 133 D HA 0.444 5.085 4.640 0.001 0.000 0.247 133 D C -0.211 176.028 176.300 -0.101 0.000 1.063 133 D CA -0.195 53.787 54.000 -0.029 0.000 0.867 133 D CB 2.419 43.221 40.800 0.003 0.000 1.168 133 D HN 0.036 nan 8.370 nan 0.000 0.445 134 V N 2.281 122.079 119.914 -0.193 0.000 2.760 134 V HA 0.288 4.409 4.120 0.001 0.000 0.309 134 V C -0.110 175.808 176.094 -0.293 0.000 1.077 134 V CA -0.851 61.322 62.300 -0.212 0.000 0.910 134 V CB 2.242 33.968 31.823 -0.161 0.000 1.008 134 V HN 0.356 nan 8.190 nan 0.000 0.424 135 L N 4.091 125.134 121.223 -0.300 0.000 2.319 135 L HA 0.436 4.777 4.340 0.001 0.000 0.280 135 L C -0.294 176.448 176.870 -0.214 0.000 1.099 135 L CA -0.478 54.178 54.840 -0.306 0.000 0.828 135 L CB 1.334 43.227 42.059 -0.277 0.000 1.150 135 L HN 0.385 nan 8.230 nan 0.000 0.442 136 V N 5.136 124.945 119.914 -0.175 0.000 2.368 136 V HA 0.194 4.315 4.120 0.001 0.000 0.266 136 V C 0.225 176.267 176.094 -0.087 0.000 1.045 136 V CA -0.467 61.765 62.300 -0.113 0.000 0.899 136 V CB 1.307 33.078 31.823 -0.088 0.000 1.006 136 V HN 0.409 nan 8.190 nan 0.000 0.470 137 V N 5.066 124.942 119.914 -0.063 0.000 2.398 137 V HA 0.386 4.507 4.120 0.001 0.000 0.286 137 V C 0.169 176.264 176.094 0.000 0.000 1.026 137 V CA -0.965 61.317 62.300 -0.031 0.000 0.868 137 V CB 1.743 33.558 31.823 -0.014 0.000 0.982 137 V HN 0.817 nan 8.190 nan 0.000 0.443 138 K N 4.706 125.107 120.400 0.001 0.000 2.273 138 K HA 0.593 4.914 4.320 0.001 0.000 0.287 138 K C 0.252 176.870 176.600 0.030 0.000 1.089 138 K CA 0.013 56.307 56.287 0.012 0.000 0.909 138 K CB 0.529 33.029 32.500 0.001 0.000 1.123 138 K HN 0.842 nan 8.250 nan 0.000 0.473 139 A N 4.435 127.287 122.820 0.053 0.000 2.466 139 A HA 0.086 4.407 4.320 0.001 0.000 0.238 139 A C -0.039 177.575 177.584 0.050 0.000 1.074 139 A CA -0.089 51.995 52.037 0.078 0.000 0.774 139 A CB -0.055 19.013 19.000 0.115 0.000 1.015 139 A HN 0.961 nan 8.150 nan 0.000 0.498 140 N N -0.482 118.243 118.700 0.042 0.000 2.371 140 N HA 0.139 4.880 4.740 0.001 0.000 0.243 140 N C -0.195 175.326 175.510 0.018 0.000 1.287 140 N CA 0.125 53.181 53.050 0.011 0.000 0.911 140 N CB 0.280 38.753 38.487 -0.023 0.000 1.142 140 N HN 0.654 nan 8.380 nan 0.000 0.451 141 T N 3.329 117.886 114.554 0.004 0.000 2.792 141 T HA -0.040 4.311 4.350 0.001 0.000 0.286 141 T C -0.324 174.380 174.700 0.008 0.000 0.970 141 T CA 0.272 62.375 62.100 0.005 0.000 1.187 141 T CB -0.068 68.797 68.868 -0.003 0.000 0.915 141 T HN 0.384 nan 8.240 nan 0.000 0.529 142 K N 2.182 122.594 120.400 0.019 0.000 4.405 142 K HA -0.145 4.175 4.320 0.001 0.000 0.287 142 K C -0.127 176.488 176.600 0.026 0.000 0.905 142 K CA 0.421 56.720 56.287 0.021 0.000 0.867 142 K CB -1.428 31.075 32.500 0.005 0.000 1.652 142 K HN 0.965 nan 8.250 nan 0.000 0.435 143 D N -0.966 119.474 120.400 0.067 0.000 2.313 143 D HA 0.401 5.041 4.640 0.001 0.000 0.247 143 D C 1.318 177.685 176.300 0.111 0.000 1.094 143 D CA 0.030 54.097 54.000 0.111 0.000 0.925 143 D CB 0.885 41.815 40.800 0.217 0.000 1.188 143 D HN 0.165 nan 8.370 nan 0.000 0.430 144 A N 1.541 124.417 122.820 0.094 0.000 2.023 144 A HA -0.241 4.080 4.320 0.001 0.000 0.223 144 A C 1.491 178.822 177.584 -0.422 0.000 1.180 144 A CA 1.342 53.280 52.037 -0.166 0.000 0.659 144 A CB -0.977 17.896 19.000 -0.212 0.000 0.817 144 A HN 0.560 nan 8.150 nan 0.000 0.466 145 F N -0.749 119.263 119.950 0.104 0.000 2.668 145 F HA 0.423 4.951 4.527 0.001 0.000 0.297 145 F C 1.665 177.496 175.800 0.051 0.000 1.124 145 F CA 0.190 58.215 58.000 0.042 0.000 1.353 145 F CB -0.118 38.871 39.000 -0.019 0.000 0.992 145 F HN 0.308 nan 8.300 nan 0.000 0.524 146 G N 0.992 109.872 108.800 0.133 0.000 2.212 146 G HA2 -0.343 3.618 3.960 0.001 0.000 0.267 146 G HA3 -0.343 3.618 3.960 0.001 0.000 0.267 146 G C 0.355 175.325 174.900 0.116 0.000 1.002 146 G CA 0.136 45.298 45.100 0.103 0.000 0.729 146 G HN 0.389 nan 8.290 nan 0.000 0.517 147 K N -0.570 119.922 120.400 0.154 0.000 2.118 147 K HA 0.451 4.771 4.320 0.001 0.000 0.267 147 K C 1.026 177.690 176.600 0.108 0.000 0.991 147 K CA -0.717 55.647 56.287 0.129 0.000 0.916 147 K CB 1.047 33.638 32.500 0.151 0.000 1.041 147 K HN 0.071 nan 8.250 nan 0.000 0.455 148 Q N 1.031 120.879 119.800 0.080 0.000 2.324 148 Q HA 0.012 4.353 4.340 0.001 0.000 0.207 148 Q C -0.017 176.019 176.000 0.059 0.000 0.928 148 Q CA 0.945 56.784 55.803 0.061 0.000 0.890 148 Q CB 0.715 29.479 28.738 0.043 0.000 1.001 148 Q HN 0.657 nan 8.270 nan 0.000 0.517 149 E N -0.065 120.172 120.200 0.062 0.000 2.356 149 E HA 0.449 4.800 4.350 0.001 0.000 0.275 149 E C -1.254 175.386 176.600 0.066 0.000 0.904 149 E CA -0.454 55.977 56.400 0.052 0.000 0.757 149 E CB 1.912 31.629 29.700 0.029 0.000 1.232 149 E HN -0.108 nan 8.360 nan 0.000 0.442 150 R N 2.745 123.278 120.500 0.056 0.000 2.686 150 R HA 0.490 4.831 4.340 0.001 0.000 0.286 150 R C -0.943 175.352 176.300 -0.009 0.000 0.969 150 R CA -0.826 55.316 56.100 0.071 0.000 0.898 150 R CB 1.524 31.896 30.300 0.120 0.000 1.183 150 R HN 0.430 nan 8.270 nan 0.000 0.456 151 L N 4.728 125.939 121.223 -0.020 0.000 2.277 151 L HA 0.503 4.843 4.340 0.001 0.000 0.284 151 L C -0.481 176.210 176.870 -0.298 0.000 1.028 151 L CA -0.402 54.370 54.840 -0.114 0.000 0.835 151 L CB 1.059 43.084 42.059 -0.056 0.000 1.215 151 L HN 0.446 nan 8.230 nan 0.000 0.425 152 I N 5.115 125.429 120.570 -0.427 0.000 2.339 152 I HA 0.324 4.495 4.170 0.001 0.000 0.290 152 I C -2.174 173.622 176.117 -0.535 0.000 0.994 152 I CA -2.109 58.730 61.300 -0.768 0.000 1.191 152 I CB 1.864 39.472 38.000 -0.654 0.000 1.343 152 I HN 0.254 nan 8.210 nan 0.000 0.458 153 P HA -0.062 nan 4.420 nan 0.000 0.263 153 P C -0.510 176.666 177.300 -0.206 0.000 1.195 153 P CA 0.183 63.101 63.100 -0.305 0.000 0.762 153 P CB 0.143 31.688 31.700 -0.259 0.000 0.799 154 F N 5.452 125.207 119.950 -0.325 0.000 2.652 154 F HA 0.216 4.744 4.527 0.002 0.000 0.352 154 F C -0.673 174.944 175.800 -0.305 0.000 1.259 154 F CA -0.447 57.335 58.000 -0.363 0.000 1.249 154 F CB -0.061 38.695 39.000 -0.407 0.000 1.628 154 F HN 0.072 nan 8.300 nan 0.000 0.654 155 L N 5.483 126.424 121.223 -0.470 0.000 2.316 155 L HA 0.282 4.623 4.340 0.001 0.000 0.280 155 L C -0.867 175.744 176.870 -0.431 0.000 1.006 155 L CA -1.088 53.526 54.840 -0.378 0.000 0.836 155 L CB 0.456 42.416 42.059 -0.165 0.000 1.221 155 L HN 0.232 nan 8.230 nan 0.000 0.418 156 Y N 4.324 124.430 120.300 -0.323 0.000 2.526 156 Y HA 0.211 4.762 4.550 0.001 0.000 0.330 156 Y C 1.292 177.119 175.900 -0.122 0.000 1.156 156 Y CA 0.798 58.756 58.100 -0.237 0.000 1.419 156 Y CB 0.595 38.916 38.460 -0.230 0.000 1.250 156 Y HN 0.700 nan 8.280 nan 0.000 0.540 157 E N -0.472 119.802 120.200 0.123 0.000 4.141 157 E HA -0.295 4.056 4.350 0.001 0.000 0.158 157 E C 1.583 178.208 176.600 0.042 0.000 1.031 157 E CA 1.589 58.032 56.400 0.072 0.000 2.664 157 E CB -1.111 28.621 29.700 0.052 0.000 1.592 157 E HN 0.798 nan 8.360 nan 0.000 0.585 158 Q N 1.233 121.047 119.800 0.023 0.000 2.245 158 Q HA 0.113 4.454 4.340 0.001 0.000 0.201 158 Q C 2.103 178.136 176.000 0.056 0.000 0.955 158 Q CA 1.970 57.793 55.803 0.034 0.000 0.870 158 Q CB 0.120 28.876 28.738 0.030 0.000 0.945 158 Q HN 0.397 nan 8.270 nan 0.000 0.461 159 V N 0.079 120.004 119.914 0.019 0.000 3.134 159 V HA 0.097 4.218 4.120 0.001 0.000 0.222 159 V C 0.687 176.781 176.094 -0.001 0.000 1.247 159 V CA 0.111 62.437 62.300 0.043 0.000 1.281 159 V CB 0.950 32.757 31.823 -0.026 0.000 1.169 159 V HN -0.011 nan 8.190 nan 0.000 0.512 160 V N 3.045 122.889 119.914 -0.117 0.000 2.372 160 V HA 0.223 4.344 4.120 0.001 0.000 0.261 160 V C 1.198 177.297 176.094 0.009 0.000 1.055 160 V CA -0.150 62.081 62.300 -0.116 0.000 0.930 160 V CB 0.819 32.414 31.823 -0.379 0.000 1.031 160 V HN 0.363 nan 8.190 nan 0.000 0.479 161 K N 4.039 124.488 120.400 0.082 0.000 2.044 161 K HA 0.193 4.514 4.320 0.001 0.000 0.204 161 K C 0.715 177.413 176.600 0.162 0.000 1.049 161 K CA 1.023 57.381 56.287 0.118 0.000 0.945 161 K CB 0.207 32.767 32.500 0.100 0.000 0.724 161 K HN 0.515 nan 8.250 nan 0.000 0.440 162 R N -0.523 120.076 120.500 0.165 0.000 2.680 162 R HA 0.437 4.778 4.340 0.001 0.000 0.269 162 R C -1.407 175.013 176.300 0.199 0.000 1.026 162 R CA -0.585 55.622 56.100 0.178 0.000 0.889 162 R CB 2.420 32.791 30.300 0.118 0.000 1.241 162 R HN -0.215 nan 8.270 nan 0.000 0.463 163 V N 1.191 121.237 119.914 0.221 0.000 2.540 163 V HA 0.343 4.464 4.120 0.001 0.000 0.302 163 V C -1.005 175.194 176.094 0.175 0.000 1.035 163 V CA -0.541 61.896 62.300 0.229 0.000 0.873 163 V CB 1.942 33.974 31.823 0.349 0.000 0.992 163 V HN 0.658 nan 8.190 nan 0.000 0.428 164 D N 3.954 124.438 120.400 0.141 0.000 2.358 164 D HA 0.288 4.929 4.640 0.001 0.000 0.253 164 D C 0.267 176.625 176.300 0.097 0.000 1.288 164 D CA -0.425 53.642 54.000 0.111 0.000 0.950 164 D CB 1.859 42.711 40.800 0.085 0.000 1.197 164 D HN 0.209 nan 8.370 nan 0.000 0.550 165 L N 2.453 123.738 121.223 0.104 0.000 2.376 165 L HA -0.007 4.334 4.340 0.001 0.000 0.219 165 L C 2.381 179.285 176.870 0.056 0.000 1.133 165 L CA 1.082 55.965 54.840 0.072 0.000 0.816 165 L CB -1.042 41.057 42.059 0.066 0.000 0.933 165 L HN 0.402 nan 8.230 nan 0.000 0.449 166 T N -0.496 114.095 114.554 0.061 0.000 2.737 166 T HA -0.149 4.202 4.350 0.001 0.000 0.269 166 T C 1.265 175.989 174.700 0.040 0.000 1.040 166 T CA 1.936 64.066 62.100 0.050 0.000 1.142 166 T CB -0.111 68.787 68.868 0.051 0.000 0.861 166 T HN 0.551 nan 8.240 nan 0.000 0.456 167 T N -1.439 113.139 114.554 0.041 0.000 3.442 167 T HA 0.359 4.710 4.350 0.001 0.000 0.295 167 T C 0.010 174.729 174.700 0.031 0.000 1.007 167 T CA -0.556 61.563 62.100 0.032 0.000 0.962 167 T CB -0.219 68.667 68.868 0.030 0.000 1.187 167 T HN 0.254 nan 8.240 nan 0.000 0.490 168 K N 1.409 121.829 120.400 0.034 0.000 3.540 168 K HA -0.179 4.142 4.320 0.001 0.000 0.274 168 K C -0.055 176.565 176.600 0.034 0.000 0.890 168 K CA 0.990 57.295 56.287 0.030 0.000 0.701 168 K CB -1.806 30.703 32.500 0.014 0.000 1.523 168 K HN 0.690 nan 8.250 nan 0.000 0.450 169 T N -0.372 114.212 114.554 0.050 0.000 2.893 169 T HA 0.683 5.034 4.350 0.001 0.000 0.293 169 T C -0.550 174.196 174.700 0.077 0.000 1.027 169 T CA -0.958 61.175 62.100 0.055 0.000 0.988 169 T CB 1.316 70.215 68.868 0.051 0.000 1.043 169 T HN 0.237 nan 8.240 nan 0.000 0.461 170 I N 3.527 124.141 120.570 0.073 0.000 2.418 170 I HA 0.396 4.567 4.170 0.001 0.000 0.287 170 I C 0.011 176.181 176.117 0.088 0.000 1.008 170 I CA -0.801 60.554 61.300 0.091 0.000 1.104 170 I CB 1.821 39.866 38.000 0.075 0.000 1.264 170 I HN 0.704 nan 8.210 nan 0.000 0.438 171 E N 7.275 127.536 120.200 0.101 0.000 2.174 171 E HA 0.564 4.915 4.350 0.001 0.000 0.282 171 E C -1.269 175.392 176.600 0.102 0.000 0.992 171 E CA -0.602 55.859 56.400 0.101 0.000 0.803 171 E CB 1.568 31.328 29.700 0.100 0.000 1.090 171 E HN 0.478 nan 8.360 nan 0.000 0.396 172 V N 1.096 121.078 119.914 0.115 0.000 3.040 172 V HA 0.449 4.569 4.120 0.001 0.000 0.312 172 V C -0.718 175.479 176.094 0.170 0.000 1.115 172 V CA -1.079 61.295 62.300 0.124 0.000 0.998 172 V CB 1.920 33.809 31.823 0.110 0.000 1.042 172 V HN 0.686 nan 8.190 nan 0.000 0.433 173 D N 2.808 123.320 120.400 0.187 0.000 2.540 173 D HA 0.237 4.877 4.640 0.001 0.000 0.251 173 D C -1.008 175.466 176.300 0.291 0.000 1.159 173 D CA -0.245 53.871 54.000 0.193 0.000 0.974 173 D CB 0.230 41.115 40.800 0.141 0.000 0.996 173 D HN 0.744 nan 8.370 nan 0.000 0.512 174 W N 3.652 124.965 121.300 0.022 0.000 2.687 174 W HA 0.236 4.897 4.660 0.001 0.000 0.328 174 W C -0.974 175.528 176.519 -0.028 0.000 1.012 174 W CA -0.755 56.589 57.345 -0.002 0.000 1.262 174 W CB 1.279 30.737 29.460 -0.003 0.000 1.331 174 W HN 0.051 nan 8.180 nan 0.000 0.433 175 D N 2.716 122.853 120.400 -0.440 0.000 2.571 175 D HA 0.076 4.717 4.640 0.001 0.000 0.231 175 D C 1.226 177.253 176.300 -0.455 0.000 1.133 175 D CA 0.856 54.618 54.000 -0.396 0.000 0.862 175 D CB 1.647 42.200 40.800 -0.411 0.000 1.179 175 D HN 0.427 nan 8.370 nan 0.000 0.474 176 A N 2.476 124.967 122.820 -0.550 0.000 1.897 176 A HA 0.345 4.666 4.320 0.001 0.000 0.215 176 A C 1.080 178.157 177.584 -0.844 0.000 1.181 176 A CA 1.599 53.208 52.037 -0.714 0.000 0.620 176 A CB -0.156 18.086 19.000 -1.263 0.000 0.821 176 A HN 0.592 nan 8.150 nan 0.000 0.443 177 G N -3.832 104.257 108.800 -1.186 0.000 2.608 177 G HA2 0.384 4.345 3.960 0.001 0.000 0.291 177 G HA3 0.384 4.345 3.960 0.001 0.000 0.291 177 G C 0.117 174.712 174.900 -0.508 0.000 1.425 177 G CA 0.025 44.611 45.100 -0.857 0.000 0.787 177 G HN 0.202 nan 8.290 nan 0.000 0.484 178 F N 0.241 120.015 119.950 -0.294 0.000 2.091 178 F HA 0.022 4.550 4.527 0.001 0.000 0.299 178 F C 1.963 177.699 175.800 -0.106 0.000 1.103 178 F CA 1.604 59.508 58.000 -0.159 0.000 1.228 178 F CB -0.068 38.890 39.000 -0.070 0.000 0.984 178 F HN 0.145 nan 8.300 nan 0.000 0.477 179 L N 0.437 121.514 121.223 -0.244 0.000 2.627 179 L HA 0.067 4.408 4.340 0.001 0.000 0.232 179 L C 0.655 177.460 176.870 -0.107 0.000 1.150 179 L CA -0.025 54.662 54.840 -0.255 0.000 0.917 179 L CB -0.899 41.162 42.059 0.003 0.000 1.104 179 L HN 0.116 nan 8.230 nan 0.000 0.445 180 E N 0.895 120.923 120.200 -0.287 0.000 2.415 180 E HA -0.085 4.266 4.350 0.001 0.000 0.263 180 E C -0.090 176.228 176.600 -0.469 0.000 0.995 180 E CA -0.226 55.995 56.400 -0.297 0.000 0.915 180 E CB 0.524 29.852 29.700 -0.619 0.000 0.951 180 E HN 0.141 nan 8.360 nan 0.000 0.449 181 H N 4.668 123.540 119.070 -0.328 0.000 2.652 181 H HA 0.087 4.644 4.556 0.001 0.000 0.349 181 H C -0.802 174.265 175.328 -0.434 0.000 1.099 181 H CA 0.055 55.918 56.048 -0.309 0.000 1.417 181 H CB 0.448 30.131 29.762 -0.132 0.000 1.457 181 H HN 0.545 nan 8.280 nan 0.000 0.568 182 H N 4.185 123.046 119.070 -0.348 0.000 2.466 182 H HA 0.097 4.654 4.556 0.001 0.000 0.338 182 H C 0.905 176.261 175.328 0.047 0.000 1.091 182 H CA -0.449 55.539 56.048 -0.099 0.000 1.207 182 H CB 1.080 30.796 29.762 -0.078 0.000 1.466 182 H HN 0.904 nan 8.280 nan 0.000 0.493 183 H N 1.319 120.511 119.070 0.203 0.000 1.453 183 H HA -0.428 4.129 4.556 0.001 0.000 0.090 183 H C 0.790 176.288 175.328 0.283 0.000 1.170 183 H CA 3.165 59.327 56.048 0.189 0.000 1.901 183 H CB -0.954 28.874 29.762 0.110 0.000 2.257 183 H HN 1.064 nan 8.280 nan 0.000 0.961 184 H N 0.000 119.216 119.070 0.243 0.000 2.539 184 H HA 0.000 4.557 4.556 0.001 0.000 0.296 184 H CA 0.000 56.146 56.048 0.164 0.000 1.023 184 H CB 0.000 29.894 29.762 0.220 0.000 1.292 184 H HN 0.000 nan 8.280 nan 0.000 0.496