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_A 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 0.000 177.508 177.584 -0.127 0.000 1.274 16 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 16 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 17 P HA 0.606 nan 4.420 nan 0.000 0.309 17 P C 0.800 178.075 177.300 -0.042 0.000 1.452 17 P CA -0.682 62.385 63.100 -0.055 0.000 1.053 17 P CB 1.531 33.201 31.700 -0.051 0.000 1.167 18 L N 2.522 123.726 121.223 -0.032 0.000 2.256 18 L HA -0.235 4.118 4.340 0.021 0.000 0.218 18 L C -0.644 176.214 176.870 -0.022 0.000 1.089 18 L CA 2.077 56.902 54.840 -0.024 0.000 0.777 18 L CB -1.852 40.194 42.059 -0.020 0.000 0.890 18 L HN 0.488 nan 8.230 nan 0.000 0.439 19 P HA -0.088 nan 4.420 nan 0.000 0.226 19 P C 0.415 177.703 177.300 -0.020 0.000 1.153 19 P CA 0.937 64.025 63.100 -0.019 0.000 0.777 19 P CB 0.099 31.787 31.700 -0.020 0.000 0.794 20 M N 0.520 120.105 119.600 -0.025 0.000 2.146 20 M HA 0.148 4.640 4.480 0.021 0.000 0.352 20 M C 0.326 176.615 176.300 -0.017 0.000 1.343 20 M CA 0.399 55.684 55.300 -0.025 0.000 1.115 20 M CB 0.582 33.160 32.600 -0.037 0.000 1.657 20 M HN -0.048 nan 8.290 nan 0.000 0.471 21 E N 1.665 121.857 120.200 -0.013 0.000 2.179 21 E HA 0.478 4.840 4.350 0.021 0.000 0.275 21 E C 0.074 176.672 176.600 -0.004 0.000 0.945 21 E CA -0.609 55.786 56.400 -0.007 0.000 0.792 21 E CB 1.568 31.264 29.700 -0.007 0.000 1.125 21 E HN 0.850 nan 8.360 nan 0.000 0.397 22 G N 2.642 111.443 108.800 0.002 0.000 2.298 22 G HA2 0.176 4.148 3.960 0.021 0.000 0.263 22 G HA3 0.176 4.148 3.960 0.021 0.000 0.263 22 G C -0.212 174.686 174.900 -0.003 0.000 1.229 22 G CA -0.342 44.761 45.100 0.005 0.000 0.976 22 G HN 0.336 nan 8.290 nan 0.000 0.459 23 V N 3.733 123.643 119.914 -0.007 0.000 2.465 23 V HA 0.091 4.224 4.120 0.021 0.000 0.279 23 V C 0.282 176.364 176.094 -0.020 0.000 1.045 23 V CA -0.758 61.535 62.300 -0.012 0.000 0.938 23 V CB 1.688 33.503 31.823 -0.013 0.000 0.986 23 V HN 0.789 nan 8.190 nan 0.000 0.467 24 D N 4.491 124.877 120.400 -0.023 0.000 2.338 24 D HA 0.121 4.773 4.640 0.021 0.000 0.255 24 D C 0.862 177.136 176.300 -0.043 0.000 1.237 24 D CA -0.116 53.860 54.000 -0.039 0.000 0.883 24 D CB 0.738 41.519 40.800 -0.033 0.000 1.087 24 D HN 0.554 nan 8.370 nan 0.000 0.485 25 I N 0.833 121.367 120.570 -0.060 0.000 3.956 25 I HA 0.142 4.325 4.170 0.021 0.000 0.333 25 I C 0.488 176.568 176.117 -0.061 0.000 1.302 25 I CA -0.612 60.659 61.300 -0.049 0.000 1.122 25 I CB -0.191 37.785 38.000 -0.041 0.000 1.013 25 I HN 0.184 nan 8.210 nan 0.000 0.405 26 S N 2.933 118.565 115.700 -0.114 0.000 2.563 26 S HA 0.132 4.614 4.470 0.021 0.000 0.294 26 S C -1.194 173.406 174.600 0.001 0.000 1.279 26 S CA -0.794 57.337 58.200 -0.115 0.000 1.069 26 S CB 0.031 63.098 63.200 -0.221 0.000 0.828 26 S HN 0.185 nan 8.310 nan 0.000 0.497 27 P HA -0.074 nan 4.420 nan 0.000 0.220 27 P C 0.692 178.027 177.300 0.058 0.000 1.148 27 P CA 1.185 64.316 63.100 0.052 0.000 0.803 27 P CB 0.052 31.791 31.700 0.064 0.000 0.782 28 K N -0.799 119.657 120.400 0.093 0.000 2.459 28 K HA 0.023 4.356 4.320 0.021 0.000 0.193 28 K C 0.331 176.967 176.600 0.060 0.000 1.030 28 K CA 0.083 56.420 56.287 0.083 0.000 1.026 28 K CB -0.136 32.438 32.500 0.123 0.000 0.809 28 K HN -0.100 nan 8.250 nan 0.000 0.504 29 Q N 1.360 121.184 119.800 0.040 0.000 2.452 29 Q HA -0.166 4.186 4.340 0.021 0.000 0.318 29 Q C -0.741 175.276 176.000 0.029 0.000 1.386 29 Q CA 1.346 57.159 55.803 0.018 0.000 0.872 29 Q CB -1.772 26.976 28.738 0.015 0.000 1.151 29 Q HN 0.616 nan 8.270 nan 0.000 0.417 30 D N -1.308 119.120 120.400 0.046 0.000 2.501 30 D HA 0.161 4.814 4.640 0.021 0.000 0.226 30 D C 0.581 176.906 176.300 0.042 0.000 1.198 30 D CA 0.130 54.169 54.000 0.065 0.000 0.830 30 D CB 0.166 41.041 40.800 0.126 0.000 1.014 30 D HN 0.483 nan 8.370 nan 0.000 0.496 31 E N -0.648 119.547 120.200 -0.008 0.000 3.370 31 E HA -0.232 4.131 4.350 0.021 0.000 0.291 31 E C 1.126 177.677 176.600 -0.082 0.000 0.916 31 E CA 0.796 57.176 56.400 -0.033 0.000 0.981 31 E CB -1.420 28.280 29.700 0.000 0.000 1.498 31 E HN 0.454 nan 8.360 nan 0.000 0.452 32 G N -0.137 108.558 108.800 -0.176 0.000 2.559 32 G HA2 0.089 4.061 3.960 0.021 0.000 0.216 32 G HA3 0.089 4.061 3.960 0.021 0.000 0.216 32 G C 0.472 175.013 174.900 -0.599 0.000 1.126 32 G CA 1.011 45.878 45.100 -0.389 0.000 0.778 32 G HN 0.196 nan 8.290 nan 0.000 0.543 33 V N 1.032 120.677 119.914 -0.448 0.000 2.614 33 V HA 0.309 4.442 4.120 0.021 0.000 0.281 33 V C -0.803 175.214 176.094 -0.129 0.000 1.031 33 V CA -0.677 61.461 62.300 -0.270 0.000 0.899 33 V CB 1.595 33.226 31.823 -0.320 0.000 1.037 33 V HN 0.135 nan 8.190 nan 0.000 0.456 34 L N 4.532 125.724 121.223 -0.053 0.000 2.272 34 L HA 0.627 4.979 4.340 0.021 0.000 0.289 34 L C 0.030 176.907 176.870 0.011 0.000 1.032 34 L CA -0.242 54.586 54.840 -0.019 0.000 0.810 34 L CB 1.335 43.394 42.059 -0.001 0.000 1.205 34 L HN 0.472 nan 8.230 nan 0.000 0.422 35 K N 3.035 123.437 120.400 0.004 0.000 2.221 35 K HA 0.725 5.058 4.320 0.021 0.000 0.258 35 K C -1.543 175.069 176.600 0.019 0.000 0.944 35 K CA -0.588 55.711 56.287 0.020 0.000 0.823 35 K CB 2.108 34.607 32.500 -0.001 0.000 1.113 35 K HN 0.391 nan 8.250 nan 0.000 0.431 36 V N 5.932 125.867 119.914 0.035 0.000 2.482 36 V HA 0.306 4.439 4.120 0.021 0.000 0.295 36 V C -0.088 175.997 176.094 -0.015 0.000 1.026 36 V CA -0.831 61.473 62.300 0.007 0.000 0.856 36 V CB 1.559 33.389 31.823 0.012 0.000 1.001 36 V HN 0.768 nan 8.190 nan 0.000 0.424 37 I N 4.752 125.303 120.570 -0.031 0.000 2.494 37 I HA 0.135 4.318 4.170 0.021 0.000 0.289 37 I C 1.379 177.444 176.117 -0.086 0.000 1.106 37 I CA 0.249 61.523 61.300 -0.043 0.000 1.369 37 I CB 0.689 38.668 38.000 -0.034 0.000 1.410 37 I HN 0.732 nan 8.210 nan 0.000 0.523 38 K N 6.264 126.588 120.400 -0.128 0.000 2.098 38 K HA 0.074 4.406 4.320 0.021 0.000 0.203 38 K C 0.872 177.408 176.600 -0.106 0.000 1.051 38 K CA 0.700 56.872 56.287 -0.192 0.000 0.957 38 K CB 0.435 32.718 32.500 -0.361 0.000 0.738 38 K HN 0.489 nan 8.250 nan 0.000 0.447 39 R N 1.511 121.969 120.500 -0.070 0.000 2.502 39 R HA 0.101 4.453 4.340 0.021 0.000 0.298 39 R C -1.226 175.050 176.300 -0.040 0.000 1.018 39 R CA -0.496 55.575 56.100 -0.048 0.000 0.899 39 R CB 1.308 31.584 30.300 -0.039 0.000 1.181 39 R HN 0.040 nan 8.270 nan 0.000 0.444 40 E N 1.996 122.176 120.200 -0.034 0.000 2.392 40 E HA 0.083 4.446 4.350 0.021 0.000 0.264 40 E C 0.224 176.808 176.600 -0.026 0.000 1.024 40 E CA 0.039 56.423 56.400 -0.027 0.000 0.903 40 E CB 1.013 30.700 29.700 -0.021 0.000 0.963 40 E HN 0.734 nan 8.360 nan 0.000 0.432 41 G N 0.666 109.452 108.800 -0.022 0.000 2.483 41 G HA2 0.133 4.105 3.960 0.021 0.000 0.248 41 G HA3 0.133 4.105 3.960 0.021 0.000 0.248 41 G C 0.909 175.803 174.900 -0.011 0.000 1.248 41 G CA -0.127 44.962 45.100 -0.020 0.000 0.838 41 G HN 0.514 nan 8.290 nan 0.000 0.566 42 T N -0.643 113.906 114.554 -0.009 0.000 3.107 42 T HA 0.314 4.676 4.350 0.021 0.000 0.249 42 T C 1.185 175.887 174.700 0.002 0.000 1.096 42 T CA 0.382 62.479 62.100 -0.004 0.000 1.012 42 T CB 0.275 69.141 68.868 -0.004 0.000 0.977 42 T HN 0.656 nan 8.240 nan 0.000 0.527 43 G N -0.200 108.604 108.800 0.007 0.000 2.537 43 G HA2 0.450 4.423 3.960 0.021 0.000 0.297 43 G HA3 0.450 4.423 3.960 0.021 0.000 0.297 43 G C 0.433 175.348 174.900 0.024 0.000 1.310 43 G CA 0.075 45.185 45.100 0.017 0.000 1.027 43 G HN 0.156 nan 8.290 nan 0.000 0.505 44 T N -1.342 113.233 114.554 0.034 0.000 2.978 44 T HA 0.181 4.543 4.350 0.021 0.000 0.248 44 T C 0.720 175.459 174.700 0.064 0.000 1.018 44 T CA 0.052 62.175 62.100 0.038 0.000 1.026 44 T CB -0.192 68.694 68.868 0.030 0.000 1.032 44 T HN 0.354 nan 8.240 nan 0.000 0.485 45 E N 1.518 121.779 120.200 0.102 0.000 2.415 45 E HA 0.251 4.613 4.350 0.021 0.000 0.262 45 E C -0.498 176.232 176.600 0.217 0.000 1.038 45 E CA 0.628 57.144 56.400 0.193 0.000 0.921 45 E CB 0.745 30.585 29.700 0.234 0.000 0.950 45 E HN 0.500 nan 8.360 nan 0.000 0.438 46 M N 2.332 122.026 119.600 0.157 0.000 2.484 46 M HA 0.309 4.801 4.480 0.021 0.000 0.289 46 M C -2.522 173.453 176.300 -0.542 0.000 1.206 46 M CA -2.027 53.216 55.300 -0.094 0.000 0.892 46 M CB 2.360 34.915 32.600 -0.075 0.000 1.712 46 M HN 0.054 nan 8.290 nan 0.000 0.462 47 P HA 0.187 nan 4.420 nan 0.000 0.268 47 P C -1.072 175.922 177.300 -0.511 0.000 1.205 47 P CA 0.145 62.560 63.100 -1.142 0.000 0.771 47 P CB 0.495 31.785 31.700 -0.683 0.000 0.858 48 M N 2.095 121.468 119.600 -0.378 0.000 2.602 48 M HA 0.381 4.873 4.480 0.021 0.000 0.312 48 M C 0.280 176.503 176.300 -0.127 0.000 1.181 48 M CA -1.053 54.144 55.300 -0.172 0.000 0.910 48 M CB 1.538 34.086 32.600 -0.087 0.000 1.723 48 M HN 0.232 nan 8.290 nan 0.000 0.459 49 I N 1.442 121.966 120.570 -0.075 0.000 2.845 49 I HA 0.016 4.198 4.170 0.021 0.000 0.296 49 I C 1.376 177.470 176.117 -0.039 0.000 1.216 49 I CA 1.602 62.874 61.300 -0.046 0.000 1.438 49 I CB 0.196 38.182 38.000 -0.022 0.000 1.342 49 I HN 1.048 nan 8.210 nan 0.000 0.577 50 G N 3.869 112.648 108.800 -0.035 0.000 2.234 50 G HA2 -0.210 3.762 3.960 0.021 0.000 0.235 50 G HA3 -0.210 3.762 3.960 0.021 0.000 0.235 50 G C 0.031 174.910 174.900 -0.034 0.000 0.997 50 G CA -0.274 44.811 45.100 -0.026 0.000 0.623 50 G HN 0.600 nan 8.290 nan 0.000 0.514 51 D N 0.410 120.779 120.400 -0.051 0.000 2.339 51 D HA 0.497 5.149 4.640 0.021 0.000 0.245 51 D C 0.739 176.978 176.300 -0.102 0.000 1.115 51 D CA -0.222 53.767 54.000 -0.018 0.000 0.917 51 D CB 0.859 41.688 40.800 0.050 0.000 1.192 51 D HN 0.208 nan 8.370 nan 0.000 0.428 52 R N 1.091 121.554 120.500 -0.061 0.000 2.248 52 R HA 0.286 4.638 4.340 0.021 0.000 0.328 52 R C -0.828 175.326 176.300 -0.245 0.000 1.067 52 R CA -0.420 55.547 56.100 -0.222 0.000 0.924 52 R CB -0.018 30.196 30.300 -0.142 0.000 1.013 52 R HN 0.265 nan 8.270 nan 0.000 0.454 53 V N 1.735 121.322 119.914 -0.545 0.000 2.732 53 V HA 0.683 4.816 4.120 0.021 0.000 0.310 53 V C -0.702 175.099 176.094 -0.489 0.000 1.053 53 V CA -0.938 61.157 62.300 -0.341 0.000 0.957 53 V CB 1.629 33.222 31.823 -0.384 0.000 1.018 53 V HN 0.491 nan 8.190 nan 0.000 0.452 54 F N 3.232 123.190 119.950 0.013 0.000 2.449 54 F HA 0.817 5.357 4.527 0.021 0.000 0.342 54 F C 0.167 176.107 175.800 0.234 0.000 1.127 54 F CA -0.592 57.452 58.000 0.074 0.000 0.975 54 F CB 2.033 41.056 39.000 0.038 0.000 1.146 54 F HN 0.713 nan 8.300 nan 0.000 0.444 55 V N -0.399 119.781 119.914 0.444 0.000 3.181 55 V HA 0.664 4.796 4.120 0.021 0.000 0.308 55 V C -1.491 174.899 176.094 0.495 0.000 1.214 55 V CA -0.661 61.966 62.300 0.545 0.000 1.053 55 V CB 2.418 34.556 31.823 0.525 0.000 1.069 55 V HN 0.683 nan 8.190 nan 0.000 0.441 56 H N 1.216 120.675 119.070 0.649 0.000 2.600 56 H HA 0.794 5.362 4.556 0.020 0.000 0.357 56 H C -1.328 174.267 175.328 0.446 0.000 1.106 56 H CA -0.087 56.255 56.048 0.489 0.000 1.193 56 H CB 1.877 31.921 29.762 0.470 0.000 1.594 56 H HN 0.947 nan 8.280 nan 0.000 0.526 57 Y N -0.859 119.688 120.300 0.411 0.000 2.689 57 Y HA 0.696 5.259 4.550 0.021 0.000 0.333 57 Y C -1.273 174.687 175.900 0.100 0.000 1.190 57 Y CA -0.867 57.394 58.100 0.268 0.000 1.063 57 Y CB 1.332 40.026 38.460 0.389 0.000 1.294 57 Y HN 0.387 nan 8.280 nan 0.000 0.466 58 T N 0.961 115.551 114.554 0.061 0.000 2.952 58 T HA 0.666 5.028 4.350 0.021 0.000 0.305 58 T C -0.681 173.693 174.700 -0.544 0.000 1.064 58 T CA -0.459 61.372 62.100 -0.449 0.000 1.008 58 T CB 1.595 70.018 68.868 -0.741 0.000 1.078 58 T HN 1.137 nan 8.240 nan 0.000 0.459 59 G N 1.506 109.724 108.800 -0.969 0.000 2.470 59 G HA2 0.634 4.607 3.960 0.021 0.000 0.320 59 G HA3 0.634 4.607 3.960 0.021 0.000 0.320 59 G C -1.329 172.583 174.900 -1.648 0.000 1.245 59 G CA -0.544 43.649 45.100 -1.512 0.000 0.935 59 G HN 0.499 nan 8.290 nan 0.000 0.476 60 W N 2.089 123.064 121.300 -0.541 0.000 2.761 60 W HA 0.491 5.162 4.660 0.019 0.000 0.340 60 W C -0.450 176.192 176.519 0.206 0.000 1.072 60 W CA -0.797 56.489 57.345 -0.099 0.000 1.215 60 W CB 2.029 31.421 29.460 -0.113 0.000 1.420 60 W HN 0.183 nan 8.180 nan 0.000 0.519 61 L N 2.373 123.869 121.223 0.455 0.000 2.399 61 L HA 0.196 4.548 4.340 0.021 0.000 0.266 61 L C 1.690 178.673 176.870 0.188 0.000 1.114 61 L CA -0.618 54.372 54.840 0.250 0.000 0.804 61 L CB 1.177 43.335 42.059 0.164 0.000 1.146 61 L HN 0.407 nan 8.230 nan 0.000 0.451 62 L N 1.062 122.354 121.223 0.114 0.000 2.129 62 L HA -0.230 4.123 4.340 0.021 0.000 0.212 62 L C 1.508 178.407 176.870 0.047 0.000 1.087 62 L CA 1.323 56.207 54.840 0.072 0.000 0.757 62 L CB -0.328 41.762 42.059 0.051 0.000 0.896 62 L HN 0.814 nan 8.230 nan 0.000 0.434 63 D N -0.901 119.534 120.400 0.059 0.000 2.332 63 D HA 0.048 4.700 4.640 0.021 0.000 0.244 63 D C 1.335 177.664 176.300 0.047 0.000 1.136 63 D CA 0.700 54.724 54.000 0.041 0.000 0.884 63 D CB -0.047 40.777 40.800 0.040 0.000 0.906 63 D HN 0.274 nan 8.370 nan 0.000 0.520 64 G N -0.725 108.111 108.800 0.061 0.000 2.176 64 G HA2 -0.284 3.689 3.960 0.021 0.000 0.253 64 G HA3 -0.284 3.689 3.960 0.021 0.000 0.253 64 G C 0.434 175.476 174.900 0.236 0.000 0.979 64 G CA 0.304 45.441 45.100 0.062 0.000 0.641 64 G HN 0.464 nan 8.290 nan 0.000 0.530 65 T N 1.322 116.012 114.554 0.227 0.000 2.834 65 T HA 0.370 4.732 4.350 0.021 0.000 0.298 65 T C 0.483 175.349 174.700 0.278 0.000 0.966 65 T CA 0.481 62.712 62.100 0.219 0.000 1.141 65 T CB 1.320 70.281 68.868 0.155 0.000 0.905 65 T HN 0.438 nan 8.240 nan 0.000 0.535 66 K N 3.582 124.074 120.400 0.153 0.000 2.284 66 K HA 0.202 4.535 4.320 0.021 0.000 0.287 66 K C 0.554 177.063 176.600 -0.152 0.000 1.081 66 K CA -0.573 55.595 56.287 -0.199 0.000 0.910 66 K CB 0.074 32.436 32.500 -0.230 0.000 1.088 66 K HN 0.687 nan 8.250 nan 0.000 0.478 67 F N 1.153 120.994 119.950 -0.183 0.000 2.754 67 F HA 0.381 4.920 4.527 0.020 0.000 0.297 67 F C -0.015 175.723 175.800 -0.102 0.000 1.122 67 F CA -0.615 57.315 58.000 -0.117 0.000 1.400 67 F CB 0.382 39.324 39.000 -0.098 0.000 1.117 67 F HN 0.402 nan 8.300 nan 0.000 0.587 68 D N -0.882 119.235 120.400 -0.472 0.000 2.725 68 D HA 0.461 5.113 4.640 0.021 0.000 0.292 68 D C -1.688 174.387 176.300 -0.376 0.000 1.288 68 D CA -0.335 53.531 54.000 -0.225 0.000 0.784 68 D CB 1.893 42.746 40.800 0.088 0.000 1.308 68 D HN -0.023 nan 8.370 nan 0.000 0.429 69 S N -0.439 115.047 115.700 -0.358 0.000 2.581 69 S HA 0.292 4.774 4.470 0.021 0.000 0.306 69 S C 0.546 174.784 174.600 -0.604 0.000 1.080 69 S CA 0.274 58.089 58.200 -0.641 0.000 0.925 69 S CB 0.255 63.187 63.200 -0.447 0.000 1.128 69 S HN 0.626 nan 8.310 nan 0.000 0.451 70 S N 4.633 119.757 115.700 -0.960 0.000 2.419 70 S HA 0.017 4.499 4.470 0.021 0.000 0.235 70 S C 1.182 175.746 174.600 -0.061 0.000 1.019 70 S CA 0.518 58.569 58.200 -0.248 0.000 0.982 70 S CB -0.700 62.597 63.200 0.162 0.000 0.789 70 S HN 0.658 nan 8.310 nan 0.000 0.490 77 F N 1.208 121.240 119.950 0.135 0.000 2.394 77 F HA 0.666 5.206 4.527 0.021 0.000 0.340 77 F C -0.112 175.822 175.800 0.223 0.000 1.105 77 F CA 0.083 58.236 58.000 0.255 0.000 1.124 77 F CB 1.160 40.438 39.000 0.464 0.000 1.145 77 F HN 0.327 nan 8.300 nan 0.000 0.505 78 S N 6.333 121.554 115.700 -0.799 0.000 2.570 78 S HA 0.868 5.351 4.470 0.021 0.000 0.286 78 S C -1.127 173.078 174.600 -0.658 0.000 1.099 78 S CA -0.393 57.351 58.200 -0.760 0.000 0.913 78 S CB 1.280 63.928 63.200 -0.919 0.000 1.085 78 S HN 0.860 nan 8.310 nan 0.000 0.480 79 F N -0.110 119.447 119.950 -0.655 0.000 2.926 79 F HA 0.608 5.148 4.527 0.021 0.000 0.321 79 F C -1.848 173.812 175.800 -0.233 0.000 1.168 79 F CA -1.169 56.588 58.000 -0.404 0.000 0.890 79 F CB 0.335 39.142 39.000 -0.323 0.000 1.357 79 F HN 0.329 nan 8.300 nan 0.000 0.468 80 D N 2.312 122.667 120.400 -0.076 0.000 2.280 80 D HA 0.385 5.037 4.640 0.021 0.000 0.243 80 D C -0.704 175.590 176.300 -0.010 0.000 1.129 80 D CA -0.050 53.881 54.000 -0.115 0.000 0.848 80 D CB 1.830 42.614 40.800 -0.025 0.000 1.107 80 D HN 0.669 nan 8.370 nan 0.000 0.471 81 L N 1.848 122.975 121.223 -0.159 0.000 2.410 81 L HA 0.403 4.756 4.340 0.021 0.000 0.273 81 L C 1.266 178.158 176.870 0.037 0.000 1.152 81 L CA 0.617 55.446 54.840 -0.019 0.000 0.855 81 L CB 0.540 42.518 42.059 -0.135 0.000 1.129 81 L HN 0.662 nan 8.230 nan 0.000 0.463 82 G N 3.190 112.049 108.800 0.098 0.000 2.198 82 G HA2 -0.262 3.710 3.960 0.021 0.000 0.260 82 G HA3 -0.262 3.710 3.960 0.021 0.000 0.260 82 G C 0.720 175.648 174.900 0.046 0.000 1.025 82 G CA 0.472 45.608 45.100 0.060 0.000 0.769 82 G HN 0.595 nan 8.290 nan 0.000 0.507 83 K N -0.412 120.025 120.400 0.063 0.000 2.374 83 K HA 0.389 4.722 4.320 0.021 0.000 0.202 83 K C 1.714 178.334 176.600 0.033 0.000 1.040 83 K CA 0.525 56.836 56.287 0.040 0.000 1.085 83 K CB 0.521 33.045 32.500 0.039 0.000 0.873 83 K HN 1.403 nan 8.250 nan 0.000 0.539 84 G N 1.841 110.665 108.800 0.039 0.000 2.143 84 G HA2 -0.302 3.670 3.960 0.021 0.000 0.248 84 G HA3 -0.302 3.670 3.960 0.021 0.000 0.248 84 G C 0.677 175.570 174.900 -0.011 0.000 0.991 84 G CA 0.572 45.677 45.100 0.008 0.000 0.689 84 G HN 0.414 nan 8.290 nan 0.000 0.522 85 E N -0.878 119.333 120.200 0.018 0.000 2.299 85 E HA 0.225 4.587 4.350 0.021 0.000 0.193 85 E C 1.486 178.024 176.600 -0.103 0.000 0.998 85 E CA 1.075 57.472 56.400 -0.005 0.000 0.851 85 E CB 0.250 29.992 29.700 0.070 0.000 0.795 85 E HN 0.795 nan 8.360 nan 0.000 0.492 86 V N -1.758 118.051 119.914 -0.174 0.000 3.181 86 V HA 0.373 4.505 4.120 0.021 0.000 0.314 86 V C 0.365 176.245 176.094 -0.357 0.000 1.173 86 V CA -1.238 60.813 62.300 -0.415 0.000 1.052 86 V CB 1.219 32.612 31.823 -0.717 0.000 1.123 86 V HN -0.104 nan 8.190 nan 0.000 0.454 87 I N 1.065 121.297 120.570 -0.563 0.000 2.932 87 I HA -0.008 4.174 4.170 0.021 0.000 0.295 87 I C 1.823 177.869 176.117 -0.118 0.000 1.227 87 I CA 0.311 61.366 61.300 -0.407 0.000 1.429 87 I CB 0.268 37.937 38.000 -0.551 0.000 1.339 87 I HN 0.771 nan 8.210 nan 0.000 0.589 88 K N 4.142 124.512 120.400 -0.049 0.000 2.032 88 K HA -0.226 4.106 4.320 0.021 0.000 0.209 88 K C 2.022 178.740 176.600 0.196 0.000 1.048 88 K CA 1.783 58.115 56.287 0.075 0.000 0.927 88 K CB -0.282 32.252 32.500 0.056 0.000 0.712 88 K HN 0.822 nan 8.250 nan 0.000 0.441 89 A N 0.485 123.453 122.820 0.246 0.000 2.032 89 A HA -0.188 4.145 4.320 0.021 0.000 0.221 89 A C 1.669 179.373 177.584 0.200 0.000 1.165 89 A CA 1.365 53.542 52.037 0.233 0.000 0.645 89 A CB -0.699 18.461 19.000 0.265 0.000 0.807 89 A HN 0.419 nan 8.150 nan 0.000 0.453 90 W N -0.031 121.202 121.300 -0.112 0.000 2.441 90 W HA 0.025 4.695 4.660 0.017 0.000 0.302 90 W C 1.877 178.390 176.519 -0.010 0.000 1.191 90 W CA 0.998 58.263 57.345 -0.133 0.000 1.327 90 W CB -0.461 28.817 29.460 -0.303 0.000 1.128 90 W HN 0.287 nan 8.180 nan 0.000 0.522 91 D N 0.122 120.674 120.400 0.252 0.000 2.123 91 D HA -0.177 4.475 4.640 0.021 0.000 0.196 91 D C 2.084 178.460 176.300 0.128 0.000 0.992 91 D CA 1.583 55.701 54.000 0.196 0.000 0.833 91 D CB -0.412 40.470 40.800 0.137 0.000 0.954 91 D HN 0.134 nan 8.370 nan 0.000 0.455 92 I N 0.786 121.422 120.570 0.111 0.000 2.233 92 I HA -0.200 3.982 4.170 0.021 0.000 0.243 92 I C 2.476 178.606 176.117 0.022 0.000 1.093 92 I CA 1.025 62.364 61.300 0.064 0.000 1.380 92 I CB -0.126 37.914 38.000 0.067 0.000 1.067 92 I HN -0.093 nan 8.210 nan 0.000 0.413 93 A N 0.713 123.533 122.820 0.001 0.000 1.873 93 A HA -0.113 4.219 4.320 0.021 0.000 0.215 93 A C 2.278 179.830 177.584 -0.053 0.000 1.186 93 A CA 1.405 53.412 52.037 -0.050 0.000 0.616 93 A CB -0.833 18.097 19.000 -0.117 0.000 0.823 93 A HN 0.364 nan 8.150 nan 0.000 0.442 94 I N 0.015 120.564 120.570 -0.035 0.000 2.493 94 I HA -0.204 3.978 4.170 0.021 0.000 0.254 94 I C 2.590 178.683 176.117 -0.041 0.000 1.160 94 I CA 0.831 62.118 61.300 -0.022 0.000 1.445 94 I CB -0.104 37.942 38.000 0.077 0.000 1.086 94 I HN 0.322 nan 8.210 nan 0.000 0.433 95 A N 0.063 122.866 122.820 -0.029 0.000 2.248 95 A HA -0.132 4.201 4.320 0.021 0.000 0.210 95 A C 2.029 179.575 177.584 -0.062 0.000 1.174 95 A CA 1.758 53.759 52.037 -0.060 0.000 0.750 95 A CB -0.871 18.110 19.000 -0.032 0.000 0.780 95 A HN 0.509 nan 8.150 nan 0.000 0.478 96 T N -4.019 110.505 114.554 -0.050 0.000 3.084 96 T HA 0.512 4.874 4.350 0.021 0.000 0.270 96 T C 0.317 174.993 174.700 -0.041 0.000 1.008 96 T CA -0.336 61.738 62.100 -0.042 0.000 0.900 96 T CB -0.354 68.495 68.868 -0.031 0.000 1.084 96 T HN 0.235 nan 8.240 nan 0.000 0.538 97 M N 1.700 121.271 119.600 -0.048 0.000 2.318 97 M HA 0.568 5.060 4.480 0.021 0.000 0.347 97 M C -0.318 175.968 176.300 -0.023 0.000 1.175 97 M CA -0.885 54.395 55.300 -0.034 0.000 1.075 97 M CB 1.587 34.168 32.600 -0.031 0.000 1.614 97 M HN -0.168 nan 8.290 nan 0.000 0.456 98 K N 1.082 121.478 120.400 -0.006 0.000 2.126 98 K HA 0.416 4.748 4.320 0.021 0.000 0.257 98 K C -0.891 175.732 176.600 0.039 0.000 1.007 98 K CA -0.388 55.910 56.287 0.019 0.000 0.928 98 K CB 1.028 33.535 32.500 0.012 0.000 1.013 98 K HN 0.417 nan 8.250 nan 0.000 0.473 99 V N 2.417 122.384 119.914 0.089 0.000 2.585 99 V HA 0.210 4.342 4.120 0.021 0.000 0.296 99 V C 1.396 177.497 176.094 0.011 0.000 1.035 99 V CA 1.723 64.080 62.300 0.095 0.000 1.084 99 V CB 0.404 32.309 31.823 0.137 0.000 0.953 99 V HN 0.998 nan 8.190 nan 0.000 0.483 100 G N 3.486 112.252 108.800 -0.057 0.000 2.213 100 G HA2 -0.224 3.748 3.960 0.021 0.000 0.236 100 G HA3 -0.224 3.748 3.960 0.021 0.000 0.236 100 G C 0.266 175.099 174.900 -0.112 0.000 0.991 100 G CA 0.251 45.279 45.100 -0.120 0.000 0.629 100 G HN 0.755 nan 8.290 nan 0.000 0.517 101 E N 0.515 120.673 120.200 -0.070 0.000 2.373 101 E HA 0.464 4.826 4.350 0.021 0.000 0.267 101 E C -0.213 176.354 176.600 -0.056 0.000 1.032 101 E CA -0.328 56.041 56.400 -0.052 0.000 0.889 101 E CB 0.932 30.614 29.700 -0.030 0.000 0.984 101 E HN 0.185 nan 8.360 nan 0.000 0.425 102 V N 5.012 124.905 119.914 -0.036 0.000 2.495 102 V HA 0.352 4.485 4.120 0.021 0.000 0.298 102 V C 0.148 176.255 176.094 0.023 0.000 1.031 102 V CA -0.789 61.514 62.300 0.006 0.000 0.871 102 V CB 0.739 32.574 31.823 0.020 0.000 0.988 102 V HN 0.927 nan 8.190 nan 0.000 0.432 103 C N 2.449 121.802 119.300 0.089 0.000 3.154 103 C HA 0.738 5.210 4.460 0.021 0.000 0.312 103 C C -0.608 174.586 174.990 0.341 0.000 1.349 103 C CA -0.775 58.305 59.018 0.104 0.000 1.518 103 C CB 1.695 29.462 27.740 0.045 0.000 1.934 103 C HN 0.943 nan 8.230 nan 0.000 0.462 104 H N 1.246 120.347 119.070 0.051 0.000 2.589 104 H HA 0.652 5.219 4.556 0.019 0.000 0.335 104 H C -0.534 174.841 175.328 0.078 0.000 1.019 104 H CA -0.491 55.612 56.048 0.091 0.000 1.213 104 H CB 1.598 31.404 29.762 0.072 0.000 1.472 104 H HN 0.785 nan 8.280 nan 0.000 0.508 105 I N 0.431 121.124 120.570 0.205 0.000 2.433 105 I HA 0.451 4.634 4.170 0.021 0.000 0.292 105 I C -0.587 175.641 176.117 0.185 0.000 1.001 105 I CA -0.751 60.639 61.300 0.150 0.000 1.119 105 I CB 2.165 40.224 38.000 0.099 0.000 1.289 105 I HN 0.315 nan 8.210 nan 0.000 0.438 106 T N 5.322 119.954 114.554 0.129 0.000 2.743 106 T HA 0.407 4.769 4.350 0.021 0.000 0.292 106 T C -0.409 174.359 174.700 0.114 0.000 0.972 106 T CA -0.236 61.940 62.100 0.125 0.000 0.967 106 T CB 0.487 69.403 68.868 0.080 0.000 0.926 106 T HN 0.665 nan 8.240 nan 0.000 0.459 107 C N 5.233 124.640 119.300 0.177 0.000 2.322 107 C HA 0.555 5.028 4.460 0.021 0.000 0.324 107 C C 0.486 175.590 174.990 0.189 0.000 1.284 107 C CA -1.519 57.617 59.018 0.196 0.000 1.606 107 C CB 0.395 28.337 27.740 0.336 0.000 2.251 107 C HN 0.697 nan 8.230 nan 0.000 0.502 108 K N 2.984 123.504 120.400 0.199 0.000 2.138 108 K HA 0.259 4.591 4.320 0.021 0.000 0.251 108 K C -1.584 175.150 176.600 0.225 0.000 1.015 108 K CA -2.172 54.240 56.287 0.208 0.000 0.917 108 K CB 0.151 32.792 32.500 0.235 0.000 1.021 108 K HN 0.228 nan 8.250 nan 0.000 0.485 109 P HA -0.251 nan 4.420 nan 0.000 0.216 109 P C 0.858 178.207 177.300 0.080 0.000 1.167 109 P CA 1.662 64.829 63.100 0.112 0.000 0.914 109 P CB 0.126 31.870 31.700 0.074 0.000 0.793 110 E N -1.394 118.830 120.200 0.041 0.000 2.401 110 E HA -0.194 4.168 4.350 0.021 0.000 0.199 110 E C 0.983 177.436 176.600 -0.245 0.000 1.023 110 E CA 1.269 57.606 56.400 -0.105 0.000 0.859 110 E CB -1.038 28.558 29.700 -0.173 0.000 0.780 110 E HN 0.451 nan 8.360 nan 0.000 0.523 111 Y N 0.035 120.341 120.300 0.011 0.000 2.467 111 Y HA 0.432 4.989 4.550 0.011 0.000 0.250 111 Y C 1.381 177.270 175.900 -0.019 0.000 1.155 111 Y CA 0.164 58.270 58.100 0.009 0.000 1.249 111 Y CB 0.837 39.325 38.460 0.047 0.000 1.146 111 Y HN 0.219 nan 8.280 nan 0.000 0.524 112 A N -1.628 121.220 122.820 0.048 0.000 2.841 112 A HA 0.265 4.597 4.320 0.021 0.000 0.188 112 A C 0.131 177.537 177.584 -0.296 0.000 1.149 112 A CA -0.299 51.675 52.037 -0.105 0.000 1.384 112 A CB -0.446 18.613 19.000 0.098 0.000 1.874 112 A HN 0.110 nan 8.150 nan 0.000 0.643 113 Y N 1.352 121.653 120.300 0.001 0.000 2.546 113 Y HA 0.326 4.887 4.550 0.018 0.000 0.287 113 Y C 1.907 177.783 175.900 -0.040 0.000 1.158 113 Y CA 0.801 58.876 58.100 -0.042 0.000 1.307 113 Y CB -0.300 38.114 38.460 -0.076 0.000 1.036 113 Y HN 1.010 nan 8.280 nan 0.000 0.532 114 G N 0.526 109.369 108.800 0.072 0.000 2.564 114 G HA2 -0.396 3.576 3.960 0.021 0.000 0.273 114 G HA3 -0.396 3.576 3.960 0.021 0.000 0.273 114 G C 1.170 176.096 174.900 0.044 0.000 1.242 114 G CA 0.557 45.677 45.100 0.034 0.000 0.951 114 G HN 0.497 nan 8.290 nan 0.000 0.564 115 S N -0.474 115.239 115.700 0.021 0.000 2.527 115 S HA 0.416 4.898 4.470 0.021 0.000 0.222 115 S C 2.353 176.959 174.600 0.010 0.000 0.985 115 S CA 1.282 59.489 58.200 0.013 0.000 0.921 115 S CB 0.170 63.372 63.200 0.003 0.000 0.772 115 S HN 1.967 nan 8.310 nan 0.000 0.529 116 A N 1.572 124.405 122.820 0.021 0.000 2.072 116 A HA 0.541 4.873 4.320 0.021 0.000 0.216 116 A C 1.642 179.225 177.584 -0.002 0.000 1.156 116 A CA 0.629 52.673 52.037 0.011 0.000 0.701 116 A CB -1.315 17.697 19.000 0.020 0.000 0.816 116 A HN 1.306 nan 8.150 nan 0.000 0.458 117 G N -0.991 107.822 108.800 0.022 0.000 2.633 117 G HA2 -0.121 3.851 3.960 0.021 0.000 0.263 117 G HA3 -0.121 3.851 3.960 0.021 0.000 0.263 117 G C -0.006 174.781 174.900 -0.189 0.000 1.310 117 G CA 0.058 45.119 45.100 -0.066 0.000 0.914 117 G HN 1.055 nan 8.290 nan 0.000 0.569 118 S N 2.477 117.951 115.700 -0.377 0.000 2.496 118 S HA 0.555 5.037 4.470 0.021 0.000 0.221 118 S C -2.370 172.070 174.600 -0.268 0.000 1.260 118 S CA -0.290 57.670 58.200 -0.400 0.000 1.181 118 S CB 2.295 65.056 63.200 -0.731 0.000 1.136 118 S HN 0.741 nan 8.310 nan 0.000 0.467 119 P HA 0.208 nan 4.420 nan 0.000 0.268 119 P C -2.210 175.025 177.300 -0.109 0.000 1.205 119 P CA -0.731 62.299 63.100 -0.117 0.000 0.771 119 P CB 0.497 32.150 31.700 -0.078 0.000 0.858 120 P HA 0.238 nan 4.420 nan 0.000 0.282 120 P C 0.920 178.163 177.300 -0.094 0.000 1.327 120 P CA 0.214 63.266 63.100 -0.081 0.000 0.949 120 P CB 0.692 32.362 31.700 -0.051 0.000 1.445 121 K N 0.166 120.495 120.400 -0.119 0.000 2.217 121 K HA 0.126 4.459 4.320 0.021 0.000 0.202 121 K C 0.797 177.264 176.600 -0.222 0.000 1.051 121 K CA 0.861 57.076 56.287 -0.120 0.000 0.952 121 K CB 0.096 32.551 32.500 -0.075 0.000 0.736 121 K HN 0.251 nan 8.250 nan 0.000 0.453 122 I N 1.649 122.027 120.570 -0.320 0.000 2.478 122 I HA 0.247 4.430 4.170 0.021 0.000 0.287 122 I C -2.613 173.351 176.117 -0.256 0.000 1.042 122 I CA -2.778 58.290 61.300 -0.386 0.000 1.067 122 I CB 1.974 39.563 38.000 -0.685 0.000 1.233 122 I HN -0.226 nan 8.210 nan 0.000 0.431 123 P HA 0.287 nan 4.420 nan 0.000 0.275 123 P C -2.625 174.631 177.300 -0.072 0.000 1.266 123 P CA -1.367 61.676 63.100 -0.096 0.000 0.793 123 P CB -0.205 31.458 31.700 -0.061 0.000 1.074 124 P HA 0.189 nan 4.420 nan 0.000 0.279 124 P C -0.659 176.642 177.300 0.001 0.000 1.239 124 P CA 0.106 63.197 63.100 -0.014 0.000 0.789 124 P CB 0.025 31.717 31.700 -0.012 0.000 0.933 125 N N -0.775 117.938 118.700 0.022 0.000 2.756 125 N HA -0.170 4.583 4.740 0.021 0.000 0.248 125 N C -0.621 174.911 175.510 0.036 0.000 1.062 125 N CA 0.964 54.033 53.050 0.032 0.000 0.696 125 N CB -1.728 36.772 38.487 0.022 0.000 0.946 125 N HN 0.538 nan 8.380 nan 0.000 0.548 126 A N 0.100 122.945 122.820 0.043 0.000 2.260 126 A HA 0.553 4.885 4.320 0.021 0.000 0.308 126 A C 0.590 178.222 177.584 0.080 0.000 1.254 126 A CA -0.174 51.886 52.037 0.038 0.000 0.874 126 A CB 0.714 19.706 19.000 -0.013 0.000 1.153 126 A HN 0.138 nan 8.150 nan 0.000 0.527 127 T N 3.786 118.388 114.554 0.081 0.000 2.794 127 T HA 0.498 4.860 4.350 0.021 0.000 0.296 127 T C -0.012 174.760 174.700 0.119 0.000 0.949 127 T CA 0.404 62.568 62.100 0.108 0.000 1.101 127 T CB -0.204 68.716 68.868 0.087 0.000 0.905 127 T HN 0.453 nan 8.240 nan 0.000 0.516 128 L N 2.809 124.131 121.223 0.166 0.000 2.301 128 L HA 0.821 5.173 4.340 0.021 0.000 0.264 128 L C -0.685 176.286 176.870 0.169 0.000 1.016 128 L CA -1.321 53.622 54.840 0.172 0.000 0.821 128 L CB 1.929 44.110 42.059 0.204 0.000 1.346 128 L HN 0.252 nan 8.230 nan 0.000 0.429 129 V N 1.059 121.036 119.914 0.106 0.000 2.531 129 V HA 0.493 4.626 4.120 0.021 0.000 0.301 129 V C -1.048 175.065 176.094 0.031 0.000 1.034 129 V CA -0.375 62.004 62.300 0.132 0.000 0.865 129 V CB 1.834 33.736 31.823 0.132 0.000 0.995 129 V HN 0.397 nan 8.190 nan 0.000 0.424 130 F N 2.286 122.375 119.950 0.232 0.000 2.520 130 F HA 0.520 5.057 4.527 0.018 0.000 0.322 130 F C 0.210 176.056 175.800 0.077 0.000 1.103 130 F CA -0.517 57.591 58.000 0.180 0.000 0.926 130 F CB 2.047 41.147 39.000 0.167 0.000 1.154 130 F HN 0.499 nan 8.300 nan 0.000 0.453 131 E N 3.296 123.666 120.200 0.283 0.000 2.113 131 E HA 0.609 4.971 4.350 0.021 0.000 0.273 131 E C -1.819 174.939 176.600 0.263 0.000 0.924 131 E CA -0.486 56.048 56.400 0.223 0.000 0.764 131 E CB 1.366 31.218 29.700 0.254 0.000 1.104 131 E HN 0.445 nan 8.360 nan 0.000 0.406 132 V N 4.250 124.275 119.914 0.185 0.000 2.604 132 V HA 0.366 4.498 4.120 0.021 0.000 0.305 132 V C -0.427 175.732 176.094 0.109 0.000 1.043 132 V CA -0.801 61.556 62.300 0.095 0.000 0.888 132 V CB 1.751 33.457 31.823 -0.196 0.000 0.995 132 V HN 0.759 nan 8.190 nan 0.000 0.429 133 E N 3.093 123.384 120.200 0.152 0.000 2.187 133 E HA 0.524 4.886 4.350 0.021 0.000 0.268 133 E C -1.652 174.956 176.600 0.013 0.000 0.896 133 E CA -0.893 55.520 56.400 0.023 0.000 0.766 133 E CB 2.038 31.718 29.700 -0.033 0.000 1.142 133 E HN 0.556 nan 8.360 nan 0.000 0.408 134 L N 5.359 126.545 121.223 -0.062 0.000 2.260 134 L HA 0.320 4.672 4.340 0.021 0.000 0.289 134 L C -0.800 176.048 176.870 -0.038 0.000 1.057 134 L CA 0.358 55.222 54.840 0.039 0.000 0.811 134 L CB 0.340 42.430 42.059 0.052 0.000 1.184 134 L HN 0.720 nan 8.230 nan 0.000 0.429 135 F N 2.545 122.590 119.950 0.158 0.000 2.383 135 F HA 0.255 4.794 4.527 0.021 0.000 0.287 135 F C 1.004 176.867 175.800 0.105 0.000 1.069 135 F CA 0.705 58.777 58.000 0.120 0.000 1.402 135 F CB 0.361 39.420 39.000 0.099 0.000 1.116 135 F HN 0.651 nan 8.300 nan 0.000 0.549 136 E N -0.652 119.770 120.200 0.370 0.000 2.427 136 E HA 0.391 4.754 4.350 0.021 0.000 0.279 136 E C -1.700 175.160 176.600 0.434 0.000 1.120 136 E CA -0.871 55.676 56.400 0.245 0.000 0.869 136 E CB 1.707 31.424 29.700 0.029 0.000 1.393 136 E HN -0.049 nan 8.360 nan 0.000 0.443 137 F N -0.600 119.459 119.950 0.182 0.000 2.678 137 F HA 0.813 5.353 4.527 0.022 0.000 0.308 137 F C -1.666 174.210 175.800 0.127 0.000 1.118 137 F CA -0.933 57.168 58.000 0.169 0.000 0.959 137 F CB 1.750 40.772 39.000 0.037 0.000 1.305 137 F HN 0.431 nan 8.300 nan 0.000 0.443 138 K N 1.649 122.199 120.400 0.250 0.000 2.443 138 K HA 0.626 4.958 4.320 0.021 0.000 0.252 138 K C -0.055 176.645 176.600 0.165 0.000 0.933 138 K CA -0.367 55.977 56.287 0.095 0.000 0.792 138 K CB 1.833 34.384 32.500 0.085 0.000 1.185 138 K HN 1.123 nan 8.250 nan 0.000 0.425 139 G N 3.421 112.305 108.800 0.139 0.000 2.349 139 G HA2 -0.070 3.902 3.960 0.021 0.000 0.232 139 G HA3 -0.070 3.902 3.960 0.021 0.000 0.232 139 G C -0.187 174.760 174.900 0.078 0.000 1.240 139 G CA -0.025 45.155 45.100 0.133 0.000 0.870 139 G HN 0.710 nan 8.290 nan 0.000 0.528 140 E N 0.000 120.237 120.200 0.061 0.000 2.725 140 E HA 0.000 4.362 4.350 0.021 0.000 0.291 140 E CA 0.000 56.419 56.400 0.031 0.000 0.976 140 E CB 0.000 29.713 29.700 0.022 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440