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 1n1a_1_B DATA FIRST_RESID 16 DATA SEQUENCE APLPMEGVDI SPKQDEGVLK VIKREGTGTE MPMIGDRVFV HYTGWLLDGT DATA SEQUENCE KFDSSLXXXX KFSFDLGKGE VIKAWDIAIA TMKVGEVCHI TCKPEYAYGS DATA SEQUENCE AGSPPKIPPN ATLVFEVELF EFKGE 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.591 177.584 0.011 0.000 1.274 16 A CA 0.000 52.044 52.037 0.013 0.000 0.836 16 A CB 0.000 19.006 19.000 0.010 0.000 0.831 17 P HA 0.172 nan 4.420 nan 0.000 0.264 17 P C -0.276 177.029 177.300 0.009 0.000 1.173 17 P CA 0.202 63.310 63.100 0.012 0.000 0.761 17 P CB 0.513 32.221 31.700 0.014 0.000 0.794 18 L N 4.170 125.398 121.223 0.008 0.000 2.439 18 L HA 0.141 4.483 4.340 0.004 0.000 0.261 18 L C -0.947 175.926 176.870 0.005 0.000 1.153 18 L CA -1.843 53.000 54.840 0.005 0.000 0.808 18 L CB 0.527 42.588 42.059 0.003 0.000 1.126 18 L HN 0.272 nan 8.230 nan 0.000 0.460 19 P HA -0.241 nan 4.420 nan 0.000 0.217 19 P C 1.471 178.773 177.300 0.004 0.000 1.148 19 P CA 1.285 64.386 63.100 0.002 0.000 0.834 19 P CB 0.033 31.733 31.700 -0.000 0.000 0.783 20 M N -0.802 118.800 119.600 0.004 0.000 2.557 20 M HA -0.094 4.389 4.480 0.004 0.000 0.259 20 M C 1.069 177.380 176.300 0.018 0.000 1.086 20 M CA 1.822 57.126 55.300 0.007 0.000 1.096 20 M CB -0.582 32.020 32.600 0.002 0.000 1.424 20 M HN -0.018 nan 8.290 nan 0.000 0.488 21 E N 1.096 121.308 120.200 0.020 0.000 2.358 21 E HA 0.238 4.591 4.350 0.004 0.000 0.195 21 E C 1.103 177.726 176.600 0.037 0.000 1.010 21 E CA 0.381 56.801 56.400 0.033 0.000 0.856 21 E CB 0.156 29.873 29.700 0.028 0.000 0.795 21 E HN 0.779 nan 8.360 nan 0.000 0.504 22 G N 0.248 109.062 108.800 0.023 0.000 2.447 22 G HA2 -0.205 3.758 3.960 0.004 0.000 0.220 22 G HA3 -0.205 3.758 3.960 0.004 0.000 0.220 22 G C -0.788 174.117 174.900 0.009 0.000 1.261 22 G CA -0.590 44.521 45.100 0.018 0.000 1.000 22 G HN 0.039 nan 8.290 nan 0.000 0.515 23 V N 1.319 121.236 119.914 0.004 0.000 2.472 23 V HA 0.479 4.601 4.120 0.004 0.000 0.290 23 V C 0.189 176.276 176.094 -0.012 0.000 1.037 23 V CA -0.126 62.171 62.300 -0.004 0.000 0.908 23 V CB 1.625 33.445 31.823 -0.006 0.000 0.985 23 V HN 0.804 nan 8.190 nan 0.000 0.454 24 D N 4.431 124.819 120.400 -0.020 0.000 2.382 24 D HA 0.104 4.747 4.640 0.004 0.000 0.259 24 D C 0.652 176.928 176.300 -0.041 0.000 1.224 24 D CA 0.067 54.044 54.000 -0.039 0.000 0.894 24 D CB 0.674 41.452 40.800 -0.037 0.000 1.127 24 D HN 0.557 nan 8.370 nan 0.000 0.487 25 I N 0.794 121.331 120.570 -0.055 0.000 3.856 25 I HA 0.206 4.378 4.170 0.004 0.000 0.330 25 I C 0.180 176.258 176.117 -0.065 0.000 1.546 25 I CA -0.716 60.558 61.300 -0.043 0.000 1.132 25 I CB 0.106 38.090 38.000 -0.027 0.000 1.157 25 I HN 0.144 nan 8.210 nan 0.000 0.440 26 S N 2.152 117.784 115.700 -0.114 0.000 2.499 26 S HA 0.380 4.852 4.470 0.004 0.000 0.275 26 S C -1.081 173.492 174.600 -0.044 0.000 1.257 26 S CA -1.021 57.086 58.200 -0.154 0.000 1.050 26 S CB 0.648 63.640 63.200 -0.346 0.000 0.937 26 S HN 0.168 nan 8.310 nan 0.000 0.490 27 P HA -0.119 nan 4.420 nan 0.000 0.221 27 P C 0.626 177.952 177.300 0.043 0.000 1.145 27 P CA 1.098 64.217 63.100 0.031 0.000 0.795 27 P CB 0.084 31.813 31.700 0.048 0.000 0.775 28 K N -0.281 120.162 120.400 0.072 0.000 2.487 28 K HA 0.032 4.354 4.320 0.004 0.000 0.192 28 K C 0.568 177.195 176.600 0.044 0.000 1.027 28 K CA 0.003 56.336 56.287 0.077 0.000 1.054 28 K CB -0.133 32.452 32.500 0.141 0.000 0.824 28 K HN 0.207 nan 8.250 nan 0.000 0.510 29 Q N 1.439 121.247 119.800 0.013 0.000 2.416 29 Q HA -0.178 4.164 4.340 0.004 0.000 0.319 29 Q C -0.218 175.785 176.000 0.006 0.000 1.318 29 Q CA 1.035 56.837 55.803 -0.003 0.000 0.915 29 Q CB -1.070 27.669 28.738 0.003 0.000 1.184 29 Q HN 0.494 nan 8.270 nan 0.000 0.444 30 D N -1.143 119.262 120.400 0.010 0.000 2.402 30 D HA 0.136 4.778 4.640 0.004 0.000 0.216 30 D C 0.258 176.565 176.300 0.012 0.000 1.128 30 D CA -0.077 53.945 54.000 0.036 0.000 0.833 30 D CB 0.378 41.241 40.800 0.105 0.000 0.971 30 D HN 0.383 nan 8.370 nan 0.000 0.503 31 E N -1.388 118.788 120.200 -0.038 0.000 3.413 31 E HA -0.152 4.200 4.350 0.004 0.000 0.300 31 E C 1.285 177.833 176.600 -0.087 0.000 0.891 31 E CA 0.822 57.194 56.400 -0.048 0.000 1.050 31 E CB -1.419 28.278 29.700 -0.005 0.000 1.534 31 E HN 0.470 nan 8.360 nan 0.000 0.436 32 G N -0.586 108.079 108.800 -0.225 0.000 2.650 32 G HA2 0.165 4.127 3.960 0.004 0.000 0.214 32 G HA3 0.165 4.127 3.960 0.004 0.000 0.214 32 G C 0.338 174.994 174.900 -0.407 0.000 1.136 32 G CA 0.883 45.767 45.100 -0.361 0.000 0.789 32 G HN 0.182 nan 8.290 nan 0.000 0.536 33 V N 1.290 121.004 119.914 -0.334 0.000 2.555 33 V HA 0.316 4.438 4.120 0.004 0.000 0.283 33 V C -0.755 175.293 176.094 -0.076 0.000 1.020 33 V CA -0.651 61.548 62.300 -0.169 0.000 0.883 33 V CB 1.607 33.304 31.823 -0.211 0.000 1.030 33 V HN 0.112 nan 8.190 nan 0.000 0.448 34 L N 4.586 125.803 121.223 -0.010 0.000 2.262 34 L HA 0.593 4.936 4.340 0.004 0.000 0.288 34 L C 0.065 176.961 176.870 0.044 0.000 1.035 34 L CA -0.258 54.589 54.840 0.011 0.000 0.820 34 L CB 1.290 43.363 42.059 0.022 0.000 1.204 34 L HN 0.522 nan 8.230 nan 0.000 0.424 35 K N 3.299 123.718 120.400 0.032 0.000 2.235 35 K HA 0.580 4.903 4.320 0.004 0.000 0.266 35 K C -1.379 175.244 176.600 0.039 0.000 0.980 35 K CA -0.557 55.759 56.287 0.048 0.000 0.849 35 K CB 2.065 34.581 32.500 0.028 0.000 1.098 35 K HN 0.330 nan 8.250 nan 0.000 0.445 36 V N 6.607 126.556 119.914 0.058 0.000 2.384 36 V HA 0.323 4.446 4.120 0.004 0.000 0.287 36 V C -0.070 176.012 176.094 -0.020 0.000 1.020 36 V CA -0.783 61.529 62.300 0.020 0.000 0.850 36 V CB 1.398 33.241 31.823 0.034 0.000 0.987 36 V HN 0.757 nan 8.190 nan 0.000 0.436 37 I N 6.553 127.102 120.570 -0.035 0.000 2.363 37 I HA 0.251 4.424 4.170 0.004 0.000 0.292 37 I C 1.189 177.251 176.117 -0.091 0.000 1.075 37 I CA -0.149 61.119 61.300 -0.053 0.000 1.333 37 I CB 0.855 38.833 38.000 -0.036 0.000 1.415 37 I HN 0.579 nan 8.210 nan 0.000 0.502 38 K N 5.676 125.992 120.400 -0.140 0.000 2.352 38 K HA 0.196 4.518 4.320 0.004 0.000 0.194 38 K C 0.493 177.031 176.600 -0.103 0.000 1.038 38 K CA 0.296 56.479 56.287 -0.174 0.000 1.023 38 K CB 0.480 32.778 32.500 -0.337 0.000 0.840 38 K HN 0.514 nan 8.250 nan 0.000 0.519 39 R N 1.342 121.795 120.500 -0.077 0.000 2.603 39 R HA 0.052 4.395 4.340 0.004 0.000 0.280 39 R C -1.572 174.698 176.300 -0.050 0.000 1.185 39 R CA -0.292 55.773 56.100 -0.057 0.000 1.039 39 R CB 1.181 31.449 30.300 -0.054 0.000 1.247 39 R HN -0.196 nan 8.270 nan 0.000 0.413 40 E N 1.802 121.977 120.200 -0.040 0.000 2.415 40 E HA 0.167 4.520 4.350 0.004 0.000 0.263 40 E C -0.018 176.562 176.600 -0.033 0.000 0.995 40 E CA 0.794 57.175 56.400 -0.033 0.000 0.915 40 E CB 0.950 30.635 29.700 -0.026 0.000 0.951 40 E HN 0.641 nan 8.360 nan 0.000 0.449 41 G N 2.123 110.905 108.800 -0.030 0.000 2.467 41 G HA2 0.174 4.137 3.960 0.004 0.000 0.257 41 G HA3 0.174 4.137 3.960 0.004 0.000 0.257 41 G C 0.661 175.551 174.900 -0.017 0.000 1.227 41 G CA 0.199 45.282 45.100 -0.028 0.000 0.835 41 G HN 0.603 nan 8.290 nan 0.000 0.556 42 T N 0.302 114.847 114.554 -0.015 0.000 3.022 42 T HA 0.270 4.622 4.350 0.004 0.000 0.250 42 T C 1.401 176.103 174.700 0.003 0.000 1.060 42 T CA 0.862 62.958 62.100 -0.008 0.000 1.013 42 T CB -0.459 68.402 68.868 -0.011 0.000 0.982 42 T HN 0.726 nan 8.240 nan 0.000 0.508 43 G N 0.055 108.862 108.800 0.011 0.000 2.684 43 G HA2 0.339 4.301 3.960 0.004 0.000 0.255 43 G HA3 0.339 4.301 3.960 0.004 0.000 0.255 43 G C 0.622 175.543 174.900 0.035 0.000 1.219 43 G CA 0.364 45.482 45.100 0.029 0.000 0.901 43 G HN 0.260 nan 8.290 nan 0.000 0.548 44 T N -1.364 113.219 114.554 0.049 0.000 3.040 44 T HA 0.272 4.624 4.350 0.004 0.000 0.266 44 T C 0.484 175.227 174.700 0.071 0.000 1.005 44 T CA 0.179 62.307 62.100 0.046 0.000 0.906 44 T CB -0.150 68.738 68.868 0.035 0.000 1.082 44 T HN 0.536 nan 8.240 nan 0.000 0.531 45 E N 0.738 121.011 120.200 0.121 0.000 2.299 45 E HA 0.647 4.999 4.350 0.004 0.000 0.265 45 E C -1.123 175.587 176.600 0.184 0.000 0.911 45 E CA -0.762 55.752 56.400 0.189 0.000 0.789 45 E CB 2.388 32.296 29.700 0.346 0.000 1.246 45 E HN 0.308 nan 8.360 nan 0.000 0.427 46 M N 1.392 121.010 119.600 0.030 0.000 2.550 46 M HA 0.425 4.907 4.480 0.004 0.000 0.292 46 M C -2.590 173.337 176.300 -0.621 0.000 1.221 46 M CA -2.177 53.017 55.300 -0.178 0.000 0.873 46 M CB 2.148 34.680 32.600 -0.114 0.000 1.727 46 M HN 0.212 nan 8.290 nan 0.000 0.459 47 P HA 0.261 nan 4.420 nan 0.000 0.272 47 P C -1.201 175.798 177.300 -0.502 0.000 1.230 47 P CA -0.077 62.362 63.100 -1.102 0.000 0.788 47 P CB 0.513 31.803 31.700 -0.683 0.000 0.949 48 M N 1.276 120.649 119.600 -0.379 0.000 2.535 48 M HA 0.372 4.855 4.480 0.004 0.000 0.314 48 M C 0.297 176.536 176.300 -0.101 0.000 1.153 48 M CA -1.064 54.137 55.300 -0.166 0.000 0.924 48 M CB 1.617 34.161 32.600 -0.093 0.000 1.710 48 M HN 0.264 nan 8.290 nan 0.000 0.451 49 I N 1.792 122.330 120.570 -0.052 0.000 2.996 49 I HA -0.127 4.045 4.170 0.004 0.000 0.311 49 I C 1.421 177.536 176.117 -0.004 0.000 1.219 49 I CA 1.782 63.073 61.300 -0.015 0.000 1.452 49 I CB 0.026 38.026 38.000 -0.000 0.000 1.319 49 I HN 1.069 nan 8.210 nan 0.000 0.564 50 G N 3.935 112.741 108.800 0.011 0.000 2.253 50 G HA2 -0.229 3.734 3.960 0.004 0.000 0.251 50 G HA3 -0.229 3.734 3.960 0.004 0.000 0.251 50 G C 0.080 174.990 174.900 0.017 0.000 0.998 50 G CA -0.062 45.049 45.100 0.018 0.000 0.621 50 G HN 0.633 nan 8.290 nan 0.000 0.524 51 D N 0.273 120.677 120.400 0.008 0.000 2.339 51 D HA 0.410 5.052 4.640 0.004 0.000 0.245 51 D C 0.808 177.105 176.300 -0.005 0.000 1.115 51 D CA -0.252 53.783 54.000 0.058 0.000 0.917 51 D CB 0.897 41.777 40.800 0.134 0.000 1.192 51 D HN 0.459 nan 8.370 nan 0.000 0.428 52 R N 1.095 121.611 120.500 0.027 0.000 2.234 52 R HA 0.325 4.667 4.340 0.004 0.000 0.324 52 R C -0.549 175.668 176.300 -0.140 0.000 1.054 52 R CA -0.548 55.477 56.100 -0.124 0.000 0.912 52 R CB 0.337 30.579 30.300 -0.096 0.000 1.030 52 R HN 0.288 nan 8.270 nan 0.000 0.455 53 V N 1.972 121.630 119.914 -0.427 0.000 2.630 53 V HA 0.653 4.775 4.120 0.004 0.000 0.305 53 V C -0.880 174.963 176.094 -0.419 0.000 1.046 53 V CA -0.945 61.197 62.300 -0.264 0.000 0.934 53 V CB 1.394 33.038 31.823 -0.298 0.000 1.003 53 V HN 0.550 nan 8.190 nan 0.000 0.451 54 F N 3.368 123.358 119.950 0.066 0.000 2.482 54 F HA 0.842 5.371 4.527 0.003 0.000 0.331 54 F C 0.232 176.162 175.800 0.216 0.000 1.115 54 F CA -0.658 57.412 58.000 0.117 0.000 0.955 54 F CB 1.991 41.028 39.000 0.062 0.000 1.136 54 F HN 0.713 nan 8.300 nan 0.000 0.452 55 V N -0.685 119.453 119.914 0.372 0.000 3.181 55 V HA 0.637 4.759 4.120 0.004 0.000 0.308 55 V C -1.455 174.791 176.094 0.254 0.000 1.214 55 V CA -0.701 61.827 62.300 0.381 0.000 1.053 55 V CB 2.385 34.364 31.823 0.259 0.000 1.069 55 V HN 0.719 nan 8.190 nan 0.000 0.441 56 H N 1.523 120.848 119.070 0.425 0.000 2.547 56 H HA 0.708 5.266 4.556 0.004 0.000 0.342 56 H C -1.441 173.984 175.328 0.162 0.000 1.048 56 H CA -0.130 56.077 56.048 0.264 0.000 1.204 56 H CB 1.698 31.648 29.762 0.314 0.000 1.493 56 H HN 0.907 nan 8.280 nan 0.000 0.511 57 Y N 0.151 120.555 120.300 0.173 0.000 2.605 57 Y HA 0.718 5.270 4.550 0.004 0.000 0.343 57 Y C -1.048 174.852 175.900 0.002 0.000 1.036 57 Y CA -0.909 57.203 58.100 0.021 0.000 1.065 57 Y CB 1.460 39.821 38.460 -0.165 0.000 1.288 57 Y HN 0.329 nan 8.280 nan 0.000 0.481 58 T N 1.264 115.794 114.554 -0.041 0.000 2.952 58 T HA 0.685 5.038 4.350 0.004 0.000 0.305 58 T C -0.673 173.775 174.700 -0.420 0.000 1.064 58 T CA -0.503 61.326 62.100 -0.451 0.000 1.008 58 T CB 1.520 69.878 68.868 -0.850 0.000 1.078 58 T HN 1.148 nan 8.240 nan 0.000 0.459 59 G N 1.528 109.879 108.800 -0.747 0.000 2.566 59 G HA2 0.668 4.631 3.960 0.004 0.000 0.311 59 G HA3 0.668 4.631 3.960 0.004 0.000 0.311 59 G C -1.537 172.618 174.900 -1.241 0.000 1.322 59 G CA -0.574 43.859 45.100 -1.110 0.000 0.969 59 G HN 0.508 nan 8.290 nan 0.000 0.490 60 W N 1.928 122.947 121.300 -0.468 0.000 2.844 60 W HA 0.472 5.134 4.660 0.003 0.000 0.340 60 W C -0.329 176.242 176.519 0.087 0.000 1.093 60 W CA -0.735 56.521 57.345 -0.148 0.000 1.212 60 W CB 1.946 31.326 29.460 -0.134 0.000 1.422 60 W HN 0.272 nan 8.180 nan 0.000 0.515 61 L N 1.920 123.383 121.223 0.400 0.000 2.475 61 L HA 0.144 4.487 4.340 0.004 0.000 0.253 61 L C 1.768 178.729 176.870 0.152 0.000 1.198 61 L CA -0.536 54.442 54.840 0.230 0.000 0.814 61 L CB 0.451 42.603 42.059 0.155 0.000 1.134 61 L HN 0.403 nan 8.230 nan 0.000 0.478 62 L N 0.638 121.914 121.223 0.088 0.000 2.127 62 L HA -0.210 4.132 4.340 0.004 0.000 0.211 62 L C 1.762 178.644 176.870 0.020 0.000 1.089 62 L CA 1.065 55.932 54.840 0.046 0.000 0.757 62 L CB -0.450 41.629 42.059 0.033 0.000 0.899 62 L HN 0.820 nan 8.230 nan 0.000 0.434 63 D N -0.524 119.897 120.400 0.035 0.000 2.358 63 D HA -0.026 4.616 4.640 0.004 0.000 0.241 63 D C 1.411 177.716 176.300 0.009 0.000 1.094 63 D CA 0.878 54.888 54.000 0.018 0.000 0.907 63 D CB -0.037 40.778 40.800 0.026 0.000 0.893 63 D HN 0.338 nan 8.370 nan 0.000 0.528 64 G N -0.770 108.029 108.800 -0.001 0.000 2.234 64 G HA2 -0.266 3.697 3.960 0.004 0.000 0.235 64 G HA3 -0.266 3.697 3.960 0.004 0.000 0.235 64 G C 0.465 175.439 174.900 0.123 0.000 0.997 64 G CA 0.163 45.240 45.100 -0.039 0.000 0.623 64 G HN 0.466 nan 8.290 nan 0.000 0.514 65 T N 2.292 116.947 114.554 0.167 0.000 2.829 65 T HA 0.352 4.705 4.350 0.004 0.000 0.293 65 T C 0.398 175.291 174.700 0.322 0.000 0.970 65 T CA 0.491 62.718 62.100 0.211 0.000 1.168 65 T CB 1.307 70.274 68.868 0.164 0.000 0.911 65 T HN 0.370 nan 8.240 nan 0.000 0.535 66 K N 3.443 124.001 120.400 0.263 0.000 2.285 66 K HA 0.192 4.515 4.320 0.004 0.000 0.286 66 K C 0.507 177.069 176.600 -0.064 0.000 1.072 66 K CA -0.466 55.809 56.287 -0.020 0.000 0.913 66 K CB 0.218 32.657 32.500 -0.102 0.000 1.067 66 K HN 0.685 nan 8.250 nan 0.000 0.479 67 F N 1.146 121.054 119.950 -0.070 0.000 2.582 67 F HA 0.344 4.874 4.527 0.004 0.000 0.290 67 F C 0.049 175.840 175.800 -0.014 0.000 1.115 67 F CA -0.579 57.400 58.000 -0.035 0.000 1.445 67 F CB 0.416 39.392 39.000 -0.040 0.000 1.126 67 F HN 0.335 nan 8.300 nan 0.000 0.574 68 D N -0.378 119.690 120.400 -0.552 0.000 2.706 68 D HA 0.415 5.057 4.640 0.004 0.000 0.225 68 D C -1.658 174.463 176.300 -0.299 0.000 1.241 68 D CA -0.307 53.577 54.000 -0.192 0.000 0.784 68 D CB 2.248 43.173 40.800 0.209 0.000 1.521 68 D HN 0.044 nan 8.370 nan 0.000 0.461 69 S N 0.754 116.308 115.700 -0.243 0.000 2.603 69 S HA 0.396 4.869 4.470 0.004 0.000 0.274 69 S C 0.075 174.415 174.600 -0.433 0.000 1.168 69 S CA -0.144 57.789 58.200 -0.445 0.000 0.963 69 S CB 1.011 63.972 63.200 -0.398 0.000 1.078 69 S HN 0.509 nan 8.310 nan 0.000 0.477 70 S N 4.411 119.654 115.700 -0.762 0.000 2.851 70 S HA 0.306 4.778 4.470 0.004 0.000 0.227 70 S C 0.186 174.768 174.600 -0.030 0.000 0.958 70 S CA -0.011 58.009 58.200 -0.299 0.000 0.990 70 S CB -0.813 62.239 63.200 -0.246 0.000 0.790 70 S HN 0.447 nan 8.310 nan 0.000 0.509 77 F N 1.346 121.304 119.950 0.014 0.000 2.394 77 F HA 0.469 4.998 4.527 0.003 0.000 0.340 77 F C -0.107 175.776 175.800 0.139 0.000 1.105 77 F CA 0.072 58.187 58.000 0.191 0.000 1.124 77 F CB 1.592 40.848 39.000 0.427 0.000 1.145 77 F HN 0.394 nan 8.300 nan 0.000 0.505 78 S N 6.297 121.896 115.700 -0.168 0.000 2.526 78 S HA 0.845 5.317 4.470 0.004 0.000 0.293 78 S C -1.277 173.250 174.600 -0.122 0.000 1.092 78 S CA -0.382 57.634 58.200 -0.306 0.000 0.980 78 S CB 0.695 63.572 63.200 -0.537 0.000 1.048 78 S HN 0.649 nan 8.310 nan 0.000 0.483 79 F N 0.511 120.347 119.950 -0.189 0.000 2.807 79 F HA 0.571 5.101 4.527 0.005 0.000 0.316 79 F C -1.696 174.071 175.800 -0.055 0.000 1.162 79 F CA -1.128 56.830 58.000 -0.069 0.000 0.910 79 F CB 0.549 39.632 39.000 0.138 0.000 1.314 79 F HN 0.269 nan 8.300 nan 0.000 0.454 80 D N 2.676 123.136 120.400 0.100 0.000 2.198 80 D HA 0.304 4.946 4.640 0.004 0.000 0.245 80 D C -0.394 176.014 176.300 0.180 0.000 1.079 80 D CA -0.117 53.879 54.000 -0.006 0.000 0.854 80 D CB 2.358 43.182 40.800 0.040 0.000 1.148 80 D HN 0.665 nan 8.370 nan 0.000 0.456 81 L N 1.280 122.502 121.223 -0.003 0.000 2.426 81 L HA 0.267 4.610 4.340 0.004 0.000 0.271 81 L C 1.253 178.209 176.870 0.144 0.000 1.169 81 L CA 0.393 55.328 54.840 0.158 0.000 0.836 81 L CB 0.574 42.623 42.059 -0.016 0.000 1.112 81 L HN 0.773 nan 8.230 nan 0.000 0.465 82 G N 3.470 112.375 108.800 0.174 0.000 2.176 82 G HA2 -0.293 3.669 3.960 0.004 0.000 0.252 82 G HA3 -0.293 3.669 3.960 0.004 0.000 0.252 82 G C 0.575 175.518 174.900 0.072 0.000 1.024 82 G CA 0.593 45.750 45.100 0.095 0.000 0.755 82 G HN 0.771 nan 8.290 nan 0.000 0.507 83 K N -0.586 119.867 120.400 0.088 0.000 2.447 83 K HA 0.440 4.762 4.320 0.004 0.000 0.205 83 K C 1.542 178.154 176.600 0.020 0.000 1.059 83 K CA 0.058 56.376 56.287 0.051 0.000 1.065 83 K CB 1.082 33.618 32.500 0.061 0.000 0.885 83 K HN 1.273 nan 8.250 nan 0.000 0.545 84 G N 2.503 111.305 108.800 0.003 0.000 2.160 84 G HA2 -0.280 3.683 3.960 0.004 0.000 0.244 84 G HA3 -0.280 3.683 3.960 0.004 0.000 0.244 84 G C 0.284 175.131 174.900 -0.088 0.000 1.022 84 G CA 0.285 45.351 45.100 -0.055 0.000 0.741 84 G HN 0.463 nan 8.290 nan 0.000 0.508 85 E N -1.001 119.155 120.200 -0.074 0.000 2.489 85 E HA 0.295 4.648 4.350 0.004 0.000 0.193 85 E C 1.194 177.644 176.600 -0.251 0.000 1.057 85 E CA 0.849 57.192 56.400 -0.096 0.000 0.866 85 E CB 0.491 30.208 29.700 0.029 0.000 0.916 85 E HN 0.922 nan 8.360 nan 0.000 0.500 86 V N -2.695 116.980 119.914 -0.398 0.000 3.182 86 V HA 0.361 4.483 4.120 0.004 0.000 0.308 86 V C 0.028 175.760 176.094 -0.602 0.000 1.240 86 V CA -1.346 60.555 62.300 -0.664 0.000 1.063 86 V CB 1.468 32.699 31.823 -0.986 0.000 1.076 86 V HN -0.166 nan 8.190 nan 0.000 0.446 87 I N 1.432 121.487 120.570 -0.860 0.000 2.872 87 I HA 0.053 4.225 4.170 0.004 0.000 0.291 87 I C 1.840 177.754 176.117 -0.338 0.000 1.216 87 I CA 0.484 61.397 61.300 -0.645 0.000 1.424 87 I CB 0.467 38.009 38.000 -0.764 0.000 1.351 87 I HN 0.873 nan 8.210 nan 0.000 0.592 88 K N 4.397 124.684 120.400 -0.189 0.000 2.113 88 K HA -0.220 4.102 4.320 0.004 0.000 0.208 88 K C 1.896 178.563 176.600 0.112 0.000 1.047 88 K CA 1.857 58.129 56.287 -0.026 0.000 0.928 88 K CB -0.095 32.397 32.500 -0.013 0.000 0.716 88 K HN 0.792 nan 8.250 nan 0.000 0.446 89 A N 0.181 123.094 122.820 0.155 0.000 2.019 89 A HA -0.150 4.172 4.320 0.004 0.000 0.219 89 A C 1.449 179.181 177.584 0.247 0.000 1.164 89 A CA 1.044 53.219 52.037 0.230 0.000 0.644 89 A CB -0.577 18.593 19.000 0.283 0.000 0.805 89 A HN 0.390 nan 8.150 nan 0.000 0.449 90 W N 0.151 121.359 121.300 -0.153 0.000 2.476 90 W HA 0.067 4.730 4.660 0.004 0.000 0.281 90 W C 1.551 178.039 176.519 -0.051 0.000 1.230 90 W CA 0.608 57.841 57.345 -0.186 0.000 1.287 90 W CB -0.384 28.836 29.460 -0.401 0.000 1.108 90 W HN 0.312 nan 8.180 nan 0.000 0.567 91 D N -0.206 120.305 120.400 0.185 0.000 2.183 91 D HA -0.063 4.579 4.640 0.004 0.000 0.203 91 D C 2.182 178.557 176.300 0.124 0.000 0.969 91 D CA 1.115 55.216 54.000 0.167 0.000 0.842 91 D CB -0.131 40.731 40.800 0.103 0.000 0.957 91 D HN 0.150 nan 8.370 nan 0.000 0.484 92 I N 0.972 121.611 120.570 0.114 0.000 2.233 92 I HA -0.173 4.000 4.170 0.004 0.000 0.243 92 I C 2.502 178.649 176.117 0.050 0.000 1.093 92 I CA 0.754 62.101 61.300 0.078 0.000 1.380 92 I CB -0.113 37.936 38.000 0.080 0.000 1.067 92 I HN -0.107 nan 8.210 nan 0.000 0.413 93 A N 1.090 123.942 122.820 0.052 0.000 1.855 93 A HA -0.154 4.168 4.320 0.004 0.000 0.215 93 A C 2.276 179.863 177.584 0.004 0.000 1.191 93 A CA 1.459 53.507 52.037 0.017 0.000 0.613 93 A CB -0.900 18.098 19.000 -0.003 0.000 0.829 93 A HN 0.343 nan 8.150 nan 0.000 0.442 94 I N 0.017 120.600 120.570 0.021 0.000 2.454 94 I HA -0.267 3.905 4.170 0.004 0.000 0.254 94 I C 2.766 178.879 176.117 -0.007 0.000 1.156 94 I CA 0.843 62.154 61.300 0.018 0.000 1.433 94 I CB -0.150 37.911 38.000 0.102 0.000 1.082 94 I HN 0.366 nan 8.210 nan 0.000 0.432 95 A N 0.167 122.991 122.820 0.006 0.000 2.070 95 A HA -0.190 4.132 4.320 0.004 0.000 0.220 95 A C 2.210 179.768 177.584 -0.043 0.000 1.159 95 A CA 2.043 54.065 52.037 -0.026 0.000 0.656 95 A CB -0.854 18.145 19.000 -0.001 0.000 0.800 95 A HN 0.514 nan 8.150 nan 0.000 0.453 96 T N -3.634 110.903 114.554 -0.028 0.000 3.105 96 T HA 0.522 4.874 4.350 0.004 0.000 0.253 96 T C 0.436 175.116 174.700 -0.032 0.000 1.047 96 T CA -0.266 61.816 62.100 -0.029 0.000 0.944 96 T CB -0.351 68.507 68.868 -0.017 0.000 1.016 96 T HN 0.262 nan 8.240 nan 0.000 0.544 97 M N 1.329 120.905 119.600 -0.039 0.000 2.444 97 M HA 0.500 4.982 4.480 0.004 0.000 0.319 97 M C 0.017 176.299 176.300 -0.030 0.000 1.183 97 M CA -0.733 54.549 55.300 -0.031 0.000 1.032 97 M CB 1.833 34.418 32.600 -0.025 0.000 1.569 97 M HN -0.067 nan 8.290 nan 0.000 0.468 98 K N 0.548 120.939 120.400 -0.014 0.000 2.132 98 K HA 0.562 4.884 4.320 0.004 0.000 0.241 98 K C -0.945 175.669 176.600 0.024 0.000 1.000 98 K CA -0.866 55.425 56.287 0.008 0.000 0.911 98 K CB 1.425 33.927 32.500 0.003 0.000 1.093 98 K HN 0.532 nan 8.250 nan 0.000 0.460 99 V N -0.467 119.486 119.914 0.065 0.000 2.555 99 V HA 0.446 4.569 4.120 0.004 0.000 0.286 99 V C 1.001 177.087 176.094 -0.013 0.000 1.044 99 V CA 0.334 62.673 62.300 0.064 0.000 1.026 99 V CB 0.116 32.012 31.823 0.121 0.000 0.981 99 V HN 1.065 nan 8.190 nan 0.000 0.480 100 G N 2.457 111.203 108.800 -0.090 0.000 2.234 100 G HA2 -0.257 3.706 3.960 0.004 0.000 0.235 100 G HA3 -0.257 3.706 3.960 0.004 0.000 0.235 100 G C 0.280 175.101 174.900 -0.131 0.000 0.997 100 G CA 0.338 45.355 45.100 -0.138 0.000 0.623 100 G HN 1.176 nan 8.290 nan 0.000 0.514 101 E N 0.423 120.570 120.200 -0.088 0.000 2.392 101 E HA 0.453 4.805 4.350 0.004 0.000 0.264 101 E C -0.402 176.151 176.600 -0.079 0.000 1.024 101 E CA -0.201 56.158 56.400 -0.069 0.000 0.903 101 E CB 0.861 30.536 29.700 -0.041 0.000 0.963 101 E HN 0.213 nan 8.360 nan 0.000 0.432 102 V N 5.251 125.130 119.914 -0.058 0.000 2.483 102 V HA 0.310 4.433 4.120 0.004 0.000 0.297 102 V C -0.084 175.999 176.094 -0.018 0.000 1.027 102 V CA -0.734 61.549 62.300 -0.028 0.000 0.855 102 V CB 0.890 32.698 31.823 -0.025 0.000 0.995 102 V HN 0.959 nan 8.190 nan 0.000 0.424 103 C N 2.912 122.239 119.300 0.044 0.000 2.913 103 C HA 0.759 5.222 4.460 0.004 0.000 0.322 103 C C -0.482 174.677 174.990 0.281 0.000 1.292 103 C CA -0.732 58.324 59.018 0.064 0.000 1.649 103 C CB 1.778 29.540 27.740 0.037 0.000 2.139 103 C HN 0.938 nan 8.230 nan 0.000 0.475 104 H N 0.751 119.864 119.070 0.072 0.000 2.708 104 H HA 0.560 5.118 4.556 0.004 0.000 0.320 104 H C -0.609 174.787 175.328 0.114 0.000 0.991 104 H CA -0.480 55.639 56.048 0.119 0.000 1.243 104 H CB 1.291 31.113 29.762 0.101 0.000 1.446 104 H HN 0.557 nan 8.280 nan 0.000 0.502 105 I N 2.669 123.398 120.570 0.265 0.000 2.428 105 I HA 0.222 4.394 4.170 0.004 0.000 0.296 105 I C 0.093 176.357 176.117 0.244 0.000 0.985 105 I CA -0.382 61.051 61.300 0.223 0.000 1.260 105 I CB 1.757 39.903 38.000 0.243 0.000 1.389 105 I HN 0.468 nan 8.210 nan 0.000 0.484 106 T N 4.694 119.357 114.554 0.182 0.000 2.833 106 T HA 0.435 4.787 4.350 0.004 0.000 0.297 106 T C -0.699 174.093 174.700 0.152 0.000 1.015 106 T CA -0.374 61.821 62.100 0.159 0.000 0.963 106 T CB 0.593 69.523 68.868 0.104 0.000 0.955 106 T HN 0.598 nan 8.240 nan 0.000 0.449 107 C N 3.138 122.562 119.300 0.206 0.000 2.507 107 C HA 0.600 5.063 4.460 0.004 0.000 0.319 107 C C 0.374 175.483 174.990 0.198 0.000 1.208 107 C CA -1.519 57.622 59.018 0.206 0.000 1.619 107 C CB 0.989 28.914 27.740 0.309 0.000 2.230 107 C HN 0.799 nan 8.230 nan 0.000 0.492 108 K N 1.956 122.480 120.400 0.207 0.000 2.237 108 K HA 0.192 4.515 4.320 0.004 0.000 0.270 108 K C -1.603 175.121 176.600 0.208 0.000 1.015 108 K CA -0.864 55.547 56.287 0.207 0.000 0.949 108 K CB 0.763 33.411 32.500 0.247 0.000 0.976 108 K HN 0.373 nan 8.250 nan 0.000 0.472 109 P HA -0.299 nan 4.420 nan 0.000 0.218 109 P C 0.717 178.052 177.300 0.058 0.000 1.154 109 P CA 1.464 64.623 63.100 0.099 0.000 0.872 109 P CB 0.129 31.868 31.700 0.066 0.000 0.790 110 E N -1.348 118.871 120.200 0.032 0.000 2.418 110 E HA -0.170 4.182 4.350 0.004 0.000 0.197 110 E C 0.954 177.384 176.600 -0.284 0.000 1.026 110 E CA 1.190 57.518 56.400 -0.119 0.000 0.862 110 E CB -0.961 28.643 29.700 -0.160 0.000 0.799 110 E HN 0.390 nan 8.360 nan 0.000 0.518 111 Y N 0.240 120.538 120.300 -0.003 0.000 2.458 111 Y HA 0.429 4.982 4.550 0.004 0.000 0.256 111 Y C 1.546 177.422 175.900 -0.039 0.000 1.159 111 Y CA 0.220 58.314 58.100 -0.011 0.000 1.261 111 Y CB 0.791 39.271 38.460 0.033 0.000 1.119 111 Y HN 0.242 nan 8.280 nan 0.000 0.524 112 A N -1.408 121.434 122.820 0.036 0.000 2.522 112 A HA 0.300 4.623 4.320 0.004 0.000 0.204 112 A C 0.041 177.477 177.584 -0.247 0.000 1.826 112 A CA -0.046 51.964 52.037 -0.046 0.000 1.652 112 A CB -0.247 18.858 19.000 0.176 0.000 1.452 112 A HN 0.146 nan 8.150 nan 0.000 0.477 113 Y N 0.841 121.115 120.300 -0.043 0.000 2.467 113 Y HA 0.414 4.967 4.550 0.005 0.000 0.250 113 Y C 1.709 177.569 175.900 -0.066 0.000 1.155 113 Y CA 0.167 58.221 58.100 -0.077 0.000 1.249 113 Y CB 0.188 38.584 38.460 -0.107 0.000 1.146 113 Y HN 0.927 nan 8.280 nan 0.000 0.524 114 G N 0.533 109.367 108.800 0.056 0.000 2.581 114 G HA2 -0.387 3.575 3.960 0.004 0.000 0.291 114 G HA3 -0.387 3.575 3.960 0.004 0.000 0.291 114 G C 1.300 176.217 174.900 0.029 0.000 1.277 114 G CA 0.579 45.691 45.100 0.020 0.000 0.959 114 G HN 0.298 nan 8.290 nan 0.000 0.554 115 S N 0.193 115.899 115.700 0.009 0.000 2.368 115 S HA 0.026 4.499 4.470 0.004 0.000 0.225 115 S C 2.843 177.445 174.600 0.003 0.000 1.030 115 S CA 2.450 60.652 58.200 0.003 0.000 0.999 115 S CB -0.727 62.470 63.200 -0.005 0.000 0.844 115 S HN 1.659 nan 8.310 nan 0.000 0.459 116 A N 1.514 124.340 122.820 0.010 0.000 1.858 116 A HA 0.376 4.698 4.320 0.004 0.000 0.216 116 A C 1.695 179.276 177.584 -0.006 0.000 1.190 116 A CA 1.564 53.605 52.037 0.007 0.000 0.617 116 A CB -1.413 17.599 19.000 0.020 0.000 0.827 116 A HN 1.149 nan 8.150 nan 0.000 0.443 117 G N -1.906 106.905 108.800 0.019 0.000 2.542 117 G HA2 0.036 3.998 3.960 0.004 0.000 0.235 117 G HA3 0.036 3.998 3.960 0.004 0.000 0.235 117 G C 0.185 174.982 174.900 -0.171 0.000 1.286 117 G CA 0.565 45.621 45.100 -0.074 0.000 0.904 117 G HN 1.787 nan 8.290 nan 0.000 0.577 118 S N 1.279 116.774 115.700 -0.342 0.000 2.440 118 S HA 0.604 5.076 4.470 0.004 0.000 0.142 118 S C -2.391 172.068 174.600 -0.234 0.000 1.578 118 S CA 0.122 58.119 58.200 -0.338 0.000 1.260 118 S CB 0.889 63.688 63.200 -0.668 0.000 1.407 118 S HN 0.616 nan 8.310 nan 0.000 0.392 119 P HA 0.056 nan 4.420 nan 0.000 0.266 119 P C -1.809 175.441 177.300 -0.083 0.000 1.180 119 P CA -0.614 62.429 63.100 -0.096 0.000 0.765 119 P CB 0.311 31.974 31.700 -0.061 0.000 0.806 120 P HA 0.088 nan 4.420 nan 0.000 0.245 120 P C 0.733 177.996 177.300 -0.062 0.000 1.199 120 P CA 0.908 63.977 63.100 -0.052 0.000 0.807 120 P CB 0.546 32.230 31.700 -0.027 0.000 1.002 121 K N 0.062 120.417 120.400 -0.076 0.000 2.116 121 K HA 0.120 4.443 4.320 0.004 0.000 0.203 121 K C 0.935 177.443 176.600 -0.153 0.000 1.052 121 K CA 0.805 57.050 56.287 -0.070 0.000 0.952 121 K CB 0.022 32.515 32.500 -0.012 0.000 0.729 121 K HN 0.203 nan 8.250 nan 0.000 0.446 122 I N 2.748 123.150 120.570 -0.280 0.000 2.371 122 I HA 0.214 4.386 4.170 0.004 0.000 0.282 122 I C -2.436 173.534 176.117 -0.245 0.000 1.031 122 I CA -2.778 58.307 61.300 -0.359 0.000 1.180 122 I CB 1.178 38.760 38.000 -0.695 0.000 1.336 122 I HN -0.162 nan 8.210 nan 0.000 0.467 123 P HA 0.052 nan 4.420 nan 0.000 0.273 123 P C -2.530 174.726 177.300 -0.072 0.000 1.252 123 P CA -0.667 62.381 63.100 -0.086 0.000 0.809 123 P CB -0.527 31.141 31.700 -0.054 0.000 1.017 124 P HA 0.136 nan 4.420 nan 0.000 0.279 124 P C -0.610 176.687 177.300 -0.006 0.000 1.239 124 P CA 0.033 63.121 63.100 -0.019 0.000 0.789 124 P CB 0.001 31.693 31.700 -0.014 0.000 0.933 125 N N -0.918 117.788 118.700 0.010 0.000 2.696 125 N HA -0.182 4.560 4.740 0.004 0.000 0.256 125 N C -0.465 175.059 175.510 0.024 0.000 1.031 125 N CA 1.033 54.097 53.050 0.022 0.000 0.730 125 N CB -1.602 36.895 38.487 0.016 0.000 0.894 125 N HN 0.588 nan 8.380 nan 0.000 0.544 126 A N 0.062 122.897 122.820 0.025 0.000 2.301 126 A HA 0.600 4.922 4.320 0.004 0.000 0.312 126 A C 0.548 178.167 177.584 0.060 0.000 1.182 126 A CA -0.231 51.818 52.037 0.021 0.000 0.826 126 A CB 0.900 19.883 19.000 -0.028 0.000 1.134 126 A HN 0.150 nan 8.150 nan 0.000 0.501 127 T N 3.370 117.963 114.554 0.065 0.000 2.771 127 T HA 0.506 4.859 4.350 0.004 0.000 0.291 127 T C -0.076 174.685 174.700 0.102 0.000 0.954 127 T CA 0.125 62.281 62.100 0.094 0.000 1.045 127 T CB 0.050 68.965 68.868 0.078 0.000 0.917 127 T HN 0.438 nan 8.240 nan 0.000 0.484 128 L N 3.048 124.358 121.223 0.144 0.000 2.334 128 L HA 0.742 5.085 4.340 0.004 0.000 0.272 128 L C -0.481 176.462 176.870 0.122 0.000 1.020 128 L CA -1.184 53.737 54.840 0.136 0.000 0.812 128 L CB 1.767 43.937 42.059 0.185 0.000 1.264 128 L HN 0.276 nan 8.230 nan 0.000 0.439 129 V N 2.045 121.989 119.914 0.050 0.000 2.487 129 V HA 0.479 4.602 4.120 0.004 0.000 0.298 129 V C -0.812 175.286 176.094 0.005 0.000 1.028 129 V CA -0.367 61.990 62.300 0.095 0.000 0.860 129 V CB 1.806 33.690 31.823 0.102 0.000 0.991 129 V HN 0.392 nan 8.190 nan 0.000 0.427 130 F N 2.366 122.466 119.950 0.249 0.000 2.546 130 F HA 0.539 5.069 4.527 0.005 0.000 0.320 130 F C 0.237 176.099 175.800 0.103 0.000 1.076 130 F CA -0.621 57.487 58.000 0.179 0.000 0.928 130 F CB 1.986 41.074 39.000 0.146 0.000 1.189 130 F HN 0.463 nan 8.300 nan 0.000 0.465 131 E N 2.491 122.861 120.200 0.283 0.000 2.133 131 E HA 0.616 4.968 4.350 0.004 0.000 0.274 131 E C -1.825 174.906 176.600 0.218 0.000 0.930 131 E CA -0.484 56.083 56.400 0.278 0.000 0.770 131 E CB 1.360 31.231 29.700 0.285 0.000 1.104 131 E HN 0.445 nan 8.360 nan 0.000 0.403 132 V N 4.219 124.233 119.914 0.167 0.000 2.604 132 V HA 0.375 4.498 4.120 0.004 0.000 0.305 132 V C -0.559 175.573 176.094 0.064 0.000 1.043 132 V CA -0.783 61.536 62.300 0.032 0.000 0.888 132 V CB 1.780 33.498 31.823 -0.173 0.000 0.995 132 V HN 0.777 nan 8.190 nan 0.000 0.429 133 E N 3.328 123.587 120.200 0.098 0.000 2.218 133 E HA 0.510 4.862 4.350 0.004 0.000 0.263 133 E C -1.598 175.021 176.600 0.032 0.000 0.879 133 E CA -0.839 55.574 56.400 0.021 0.000 0.762 133 E CB 1.924 31.624 29.700 -0.000 0.000 1.166 133 E HN 0.582 nan 8.360 nan 0.000 0.415 134 L N 5.344 126.543 121.223 -0.040 0.000 2.281 134 L HA 0.317 4.660 4.340 0.004 0.000 0.285 134 L C -0.703 176.133 176.870 -0.057 0.000 1.074 134 L CA 0.366 55.236 54.840 0.051 0.000 0.817 134 L CB 0.319 42.407 42.059 0.049 0.000 1.168 134 L HN 0.719 nan 8.230 nan 0.000 0.434 135 F N 2.602 122.635 119.950 0.137 0.000 2.505 135 F HA 0.236 4.766 4.527 0.005 0.000 0.289 135 F C 0.762 176.620 175.800 0.097 0.000 1.101 135 F CA 0.534 58.600 58.000 0.110 0.000 1.446 135 F CB 0.275 39.335 39.000 0.100 0.000 1.123 135 F HN 0.666 nan 8.300 nan 0.000 0.564 136 E N -0.948 119.458 120.200 0.344 0.000 2.383 136 E HA 0.369 4.721 4.350 0.004 0.000 0.274 136 E C -1.500 175.337 176.600 0.396 0.000 1.205 136 E CA -1.035 55.509 56.400 0.239 0.000 0.912 136 E CB 1.101 30.834 29.700 0.054 0.000 1.345 136 E HN -0.062 nan 8.360 nan 0.000 0.413 137 F N -1.308 118.750 119.950 0.181 0.000 2.678 137 F HA 0.797 5.325 4.527 0.001 0.000 0.308 137 F C -1.610 174.279 175.800 0.149 0.000 1.118 137 F CA -1.188 56.924 58.000 0.187 0.000 0.959 137 F CB 1.448 40.484 39.000 0.060 0.000 1.305 137 F HN 0.225 nan 8.300 nan 0.000 0.443 138 K N 1.447 121.955 120.400 0.179 0.000 2.123 138 K HA 0.498 4.820 4.320 0.004 0.000 0.259 138 K C 0.866 177.555 176.600 0.149 0.000 0.960 138 K CA -0.285 56.034 56.287 0.055 0.000 0.872 138 K CB 1.522 34.108 32.500 0.144 0.000 1.079 138 K HN 0.928 nan 8.250 nan 0.000 0.440 139 G N 1.132 109.967 108.800 0.058 0.000 2.628 139 G HA2 -0.274 3.688 3.960 0.004 0.000 0.217 139 G HA3 -0.274 3.688 3.960 0.004 0.000 0.217 139 G C 0.266 175.243 174.900 0.129 0.000 1.240 139 G CA 1.632 46.805 45.100 0.123 0.000 0.792 139 G HN 0.818 nan 8.290 nan 0.000 0.593 140 E N 0.000 120.249 120.200 0.082 0.000 2.725 140 E HA 0.000 4.352 4.350 0.004 0.000 0.291 140 E CA 0.000 56.439 56.400 0.065 0.000 0.976 140 E CB 0.000 29.743 29.700 0.071 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440