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 2zv3_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKMVVVIRND LGMGKGKMVA QGGHAIIEAF LDAKRKNPRA VDEWLREGQK DATA SEQUENCE KVVVKVNSEK ELIDIYNKAR SEGLPCSIIR DAGHTQLEPG TLTAVAIGPE DATA SEQUENCE KDEKIDKITG HLKLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.475 176.300 0.292 0.000 1.140 1 M CA 0.000 55.410 55.300 0.182 0.000 0.988 1 M CB 0.000 32.754 32.600 0.256 0.000 1.302 2 K N 1.519 122.016 120.400 0.162 0.000 2.615 2 K HA 0.846 5.166 4.320 -0.000 0.000 0.291 2 K C -1.754 174.816 176.600 -0.049 0.000 1.017 2 K CA -1.015 55.404 56.287 0.219 0.000 0.882 2 K CB 3.130 35.733 32.500 0.172 0.000 1.522 2 K HN 0.725 nan 8.250 nan 0.000 0.412 3 M N 2.152 121.769 119.600 0.029 0.000 2.393 3 M HA 0.425 4.905 4.480 -0.000 0.000 0.316 3 M C -1.804 174.512 176.300 0.027 0.000 1.087 3 M CA -0.886 54.352 55.300 -0.104 0.000 0.937 3 M CB 2.212 34.693 32.600 -0.197 0.000 1.668 3 M HN 0.525 nan 8.290 nan 0.000 0.438 4 V N 4.893 124.808 119.914 0.001 0.000 2.459 4 V HA 0.497 4.617 4.120 -0.000 0.000 0.295 4 V C -0.646 175.468 176.094 0.033 0.000 1.029 4 V CA -0.695 61.623 62.300 0.029 0.000 0.874 4 V CB 1.810 33.646 31.823 0.022 0.000 0.985 4 V HN 0.698 nan 8.190 nan 0.000 0.438 5 V N 5.690 125.630 119.914 0.044 0.000 2.370 5 V HA 0.425 4.545 4.120 -0.000 0.000 0.283 5 V C -0.145 175.972 176.094 0.037 0.000 1.023 5 V CA -0.618 61.708 62.300 0.043 0.000 0.857 5 V CB 1.701 33.551 31.823 0.046 0.000 0.985 5 V HN 0.599 nan 8.190 nan 0.000 0.443 6 V N 6.176 126.113 119.914 0.039 0.000 2.370 6 V HA 0.472 4.592 4.120 -0.000 0.000 0.279 6 V C -0.097 176.014 176.094 0.029 0.000 1.029 6 V CA -0.417 61.904 62.300 0.036 0.000 0.870 6 V CB 1.430 33.280 31.823 0.045 0.000 0.984 6 V HN 0.583 nan 8.190 nan 0.000 0.451 7 I N 4.713 125.296 120.570 0.022 0.000 2.378 7 I HA 0.459 4.628 4.170 -0.000 0.000 0.291 7 I C 0.525 176.650 176.117 0.014 0.000 0.992 7 I CA -0.636 60.672 61.300 0.014 0.000 1.154 7 I CB 1.769 39.774 38.000 0.008 0.000 1.315 7 I HN 0.560 nan 8.210 nan 0.000 0.448 8 R N 3.444 123.951 120.500 0.011 0.000 2.449 8 R HA -0.006 4.334 4.340 -0.000 0.000 0.296 8 R C 0.565 176.870 176.300 0.008 0.000 1.047 8 R CA 0.139 56.245 56.100 0.011 0.000 1.018 8 R CB 0.394 30.699 30.300 0.009 0.000 0.962 8 R HN 0.465 nan 8.270 nan 0.000 0.428 9 N N 1.428 120.133 118.700 0.009 0.000 2.235 9 N HA -0.047 4.693 4.740 -0.000 0.000 0.209 9 N C -0.182 175.332 175.510 0.007 0.000 1.122 9 N CA 0.053 53.107 53.050 0.008 0.000 0.845 9 N CB 0.530 39.022 38.487 0.009 0.000 1.004 9 N HN 0.575 nan 8.380 nan 0.000 0.499 10 D N -0.904 119.500 120.400 0.008 0.000 2.431 10 D HA 0.015 4.655 4.640 -0.000 0.000 0.213 10 D C 0.911 177.215 176.300 0.007 0.000 1.130 10 D CA -0.018 53.986 54.000 0.007 0.000 0.834 10 D CB 0.019 40.824 40.800 0.008 0.000 0.985 10 D HN 0.283 nan 8.370 nan 0.000 0.504 11 L N 0.212 121.439 121.223 0.007 0.000 2.640 11 L HA 0.288 4.628 4.340 -0.000 0.000 0.230 11 L C 1.287 178.161 176.870 0.006 0.000 1.123 11 L CA 0.253 55.097 54.840 0.007 0.000 0.900 11 L CB 0.154 42.217 42.059 0.007 0.000 1.146 11 L HN 0.145 nan 8.230 nan 0.000 0.484 12 G N 1.342 110.145 108.800 0.005 0.000 2.305 12 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.287 12 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.287 12 G C 0.268 175.168 174.900 0.000 0.000 1.036 12 G CA 0.139 45.241 45.100 0.003 0.000 0.887 12 G HN 0.287 nan 8.290 nan 0.000 0.505 13 M N 0.585 120.183 119.600 -0.002 0.000 2.228 13 M HA 0.408 4.888 4.480 -0.000 0.000 0.351 13 M C 1.462 177.755 176.300 -0.011 0.000 1.233 13 M CA 0.464 55.759 55.300 -0.008 0.000 1.129 13 M CB 0.664 33.258 32.600 -0.010 0.000 1.604 13 M HN 0.276 nan 8.290 nan 0.000 0.457 14 G N 2.046 110.836 108.800 -0.017 0.000 2.683 14 G HA2 0.111 4.071 3.960 -0.000 0.000 0.260 14 G HA3 0.111 4.071 3.960 -0.000 0.000 0.260 14 G C 0.517 175.405 174.900 -0.020 0.000 1.238 14 G CA -0.505 44.585 45.100 -0.017 0.000 0.934 14 G HN 0.824 nan 8.290 nan 0.000 0.534 15 K N -0.074 120.315 120.400 -0.018 0.000 2.032 15 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 15 K C 2.709 179.293 176.600 -0.027 0.000 1.048 15 K CA 1.408 57.683 56.287 -0.020 0.000 0.927 15 K CB -0.395 32.095 32.500 -0.016 0.000 0.712 15 K HN 0.494 nan 8.250 nan 0.000 0.441 16 G N 1.939 110.721 108.800 -0.030 0.000 2.421 16 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.216 16 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.216 16 G C 1.546 176.417 174.900 -0.049 0.000 1.171 16 G CA 1.215 46.292 45.100 -0.037 0.000 0.775 16 G HN 0.175 nan 8.290 nan 0.000 0.543 17 K N 0.355 120.727 120.400 -0.046 0.000 2.057 17 K HA 0.047 4.367 4.320 -0.000 0.000 0.207 17 K C 2.523 179.089 176.600 -0.056 0.000 1.049 17 K CA 1.290 57.547 56.287 -0.050 0.000 0.931 17 K CB -0.403 32.072 32.500 -0.041 0.000 0.714 17 K HN 0.360 nan 8.250 nan 0.000 0.440 18 M N -0.349 119.225 119.600 -0.043 0.000 2.117 18 M HA -0.154 4.326 4.480 -0.000 0.000 0.262 18 M C 2.031 178.296 176.300 -0.059 0.000 1.065 18 M CA 1.411 56.687 55.300 -0.040 0.000 1.114 18 M CB -0.259 32.327 32.600 -0.025 0.000 1.361 18 M HN -0.043 nan 8.290 nan 0.000 0.408 19 V N 0.523 120.400 119.914 -0.061 0.000 2.343 19 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 19 V C 2.648 178.666 176.094 -0.127 0.000 1.051 19 V CA 2.032 64.289 62.300 -0.071 0.000 1.036 19 V CB -1.217 30.573 31.823 -0.056 0.000 0.654 19 V HN 0.517 nan 8.190 nan 0.000 0.451 20 A N -0.855 121.870 122.820 -0.159 0.000 1.873 20 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 20 A C 2.203 179.452 177.584 -0.558 0.000 1.186 20 A CA 1.387 53.242 52.037 -0.303 0.000 0.616 20 A CB -0.384 18.496 19.000 -0.200 0.000 0.823 20 A HN 0.517 nan 8.150 nan 0.000 0.442 21 Q N -0.483 119.141 119.800 -0.293 0.000 2.083 21 Q HA -0.085 4.255 4.340 -0.000 0.000 0.198 21 Q C 2.242 178.169 176.000 -0.122 0.000 0.969 21 Q CA 1.509 57.205 55.803 -0.179 0.000 0.838 21 Q CB -1.086 27.634 28.738 -0.030 0.000 0.900 21 Q HN 0.629 nan 8.270 nan 0.000 0.436 22 G N 0.751 109.495 108.800 -0.093 0.000 2.442 22 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 22 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 22 G C 1.507 176.380 174.900 -0.046 0.000 1.141 22 G CA 1.058 46.134 45.100 -0.041 0.000 0.763 22 G HN 0.485 nan 8.290 nan 0.000 0.554 23 G N 0.221 108.942 108.800 -0.132 0.000 2.446 23 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 23 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 23 G C 1.623 176.512 174.900 -0.018 0.000 1.168 23 G CA 1.237 46.272 45.100 -0.108 0.000 0.771 23 G HN 0.491 nan 8.290 nan 0.000 0.551 24 H N 0.984 120.066 119.070 0.020 0.000 2.353 24 H HA 0.025 4.581 4.556 -0.000 0.000 0.300 24 H C 2.913 178.262 175.328 0.035 0.000 1.090 24 H CA 1.157 57.219 56.048 0.024 0.000 1.327 24 H CB -0.884 28.886 29.762 0.013 0.000 1.383 24 H HN 0.390 nan 8.280 nan 0.000 0.508 25 A N 1.046 123.952 122.820 0.143 0.000 1.902 25 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 25 A C 2.704 180.349 177.584 0.102 0.000 1.181 25 A CA 1.345 53.444 52.037 0.102 0.000 0.623 25 A CB -0.823 18.219 19.000 0.070 0.000 0.818 25 A HN 0.296 nan 8.150 nan 0.000 0.443 26 I N -0.072 120.554 120.570 0.094 0.000 2.179 26 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 26 I C 2.243 178.453 176.117 0.154 0.000 1.088 26 I CA 0.918 62.285 61.300 0.112 0.000 1.357 26 I CB -0.246 37.814 38.000 0.101 0.000 1.051 26 I HN 0.264 nan 8.210 nan 0.000 0.409 27 I N 0.499 121.154 120.570 0.141 0.000 2.179 27 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 27 I C 2.613 178.863 176.117 0.221 0.000 1.088 27 I CA 1.610 63.016 61.300 0.175 0.000 1.357 27 I CB -1.239 36.845 38.000 0.140 0.000 1.051 27 I HN 0.294 nan 8.210 nan 0.000 0.409 28 E N 0.914 121.208 120.200 0.157 0.000 2.085 28 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 28 E C 2.294 178.962 176.600 0.113 0.000 0.994 28 E CA 1.500 57.974 56.400 0.123 0.000 0.801 28 E CB -0.265 29.491 29.700 0.094 0.000 0.743 28 E HN 0.476 nan 8.360 nan 0.000 0.453 29 A N 0.660 123.548 122.820 0.112 0.000 1.930 29 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 29 A C 2.074 179.687 177.584 0.049 0.000 1.175 29 A CA 1.070 53.143 52.037 0.059 0.000 0.627 29 A CB -0.746 18.271 19.000 0.029 0.000 0.815 29 A HN 0.271 nan 8.150 nan 0.000 0.443 30 F N 0.781 120.718 119.950 -0.022 0.000 2.095 30 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 30 F C 1.882 177.690 175.800 0.013 0.000 1.104 30 F CA 1.817 59.815 58.000 -0.004 0.000 1.232 30 F CB -0.299 38.750 39.000 0.082 0.000 0.987 30 F HN 0.141 nan 8.300 nan 0.000 0.475 31 L N -0.127 121.136 121.223 0.068 0.000 2.083 31 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 31 L C 2.145 178.957 176.870 -0.097 0.000 1.083 31 L CA 1.717 56.533 54.840 -0.040 0.000 0.752 31 L CB -0.817 41.289 42.059 0.079 0.000 0.899 31 L HN 0.177 nan 8.230 nan 0.000 0.433 32 D N 0.033 120.401 120.400 -0.053 0.000 2.117 32 D HA -0.135 4.504 4.640 -0.000 0.000 0.198 32 D C 2.154 178.389 176.300 -0.108 0.000 0.982 32 D CA 1.302 55.268 54.000 -0.057 0.000 0.828 32 D CB 0.200 40.989 40.800 -0.017 0.000 0.967 32 D HN 0.217 nan 8.370 nan 0.000 0.464 33 A N 0.560 123.287 122.820 -0.156 0.000 1.898 33 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 33 A C 2.130 179.586 177.584 -0.212 0.000 1.181 33 A CA 1.692 53.618 52.037 -0.185 0.000 0.620 33 A CB -0.664 18.200 19.000 -0.225 0.000 0.819 33 A HN 0.249 nan 8.150 nan 0.000 0.442 34 K N -0.721 119.483 120.400 -0.327 0.000 2.281 34 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 34 K C 2.138 178.636 176.600 -0.169 0.000 1.046 34 K CA 1.494 57.595 56.287 -0.310 0.000 0.938 34 K CB -0.115 32.102 32.500 -0.472 0.000 0.737 34 K HN 0.435 nan 8.250 nan 0.000 0.458 35 R N -0.265 120.154 120.500 -0.135 0.000 2.189 35 R HA 0.063 4.403 4.340 -0.000 0.000 0.203 35 R C 1.720 177.979 176.300 -0.069 0.000 1.012 35 R CA 0.539 56.590 56.100 -0.083 0.000 1.015 35 R CB 0.315 30.577 30.300 -0.063 0.000 0.938 35 R HN 0.045 nan 8.270 nan 0.000 0.472 36 K N -0.475 119.878 120.400 -0.079 0.000 2.099 36 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 36 K C 0.487 177.050 176.600 -0.061 0.000 1.047 36 K CA 0.614 56.862 56.287 -0.066 0.000 0.963 36 K CB 0.252 32.709 32.500 -0.071 0.000 0.759 36 K HN -0.066 nan 8.250 nan 0.000 0.451 37 N N 0.276 118.932 118.700 -0.073 0.000 2.750 37 N HA 0.121 4.861 4.740 -0.000 0.000 0.253 37 N C -2.323 173.152 175.510 -0.058 0.000 1.408 37 N CA -1.536 51.480 53.050 -0.056 0.000 0.780 37 N CB 1.337 39.792 38.487 -0.053 0.000 1.191 37 N HN -0.117 nan 8.380 nan 0.000 0.511 38 P HA -0.175 nan 4.420 nan 0.000 0.216 38 P C 1.100 178.392 177.300 -0.014 0.000 1.153 38 P CA 1.103 64.174 63.100 -0.048 0.000 0.858 38 P CB 0.635 32.313 31.700 -0.037 0.000 0.789 39 R N -0.196 120.302 120.500 -0.003 0.000 2.096 39 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 39 R C 2.590 178.911 176.300 0.035 0.000 1.127 39 R CA 1.414 57.524 56.100 0.017 0.000 0.968 39 R CB -0.940 29.367 30.300 0.012 0.000 0.861 39 R HN 0.175 nan 8.270 nan 0.000 0.440 40 A N 0.805 123.639 122.820 0.022 0.000 1.902 40 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 40 A C 2.365 180.007 177.584 0.098 0.000 1.181 40 A CA 1.353 53.414 52.037 0.041 0.000 0.623 40 A CB -0.571 18.427 19.000 -0.003 0.000 0.818 40 A HN 0.105 nan 8.150 nan 0.000 0.443 41 V N 0.903 120.859 119.914 0.070 0.000 2.332 41 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 41 V C 2.162 178.421 176.094 0.276 0.000 1.055 41 V CA 2.395 64.796 62.300 0.169 0.000 1.038 41 V CB -0.862 30.968 31.823 0.012 0.000 0.651 41 V HN 0.522 nan 8.190 nan 0.000 0.450 42 D N -0.519 119.978 120.400 0.162 0.000 2.144 42 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 42 D C 2.150 178.534 176.300 0.140 0.000 0.984 42 D CA 1.433 55.519 54.000 0.142 0.000 0.834 42 D CB -0.172 40.679 40.800 0.085 0.000 0.955 42 D HN 0.622 nan 8.370 nan 0.000 0.465 43 E N -0.362 119.923 120.200 0.141 0.000 2.051 43 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 43 E C 2.028 178.740 176.600 0.186 0.000 0.991 43 E CA 0.842 57.320 56.400 0.130 0.000 0.799 43 E CB -0.189 29.579 29.700 0.113 0.000 0.748 43 E HN 0.287 nan 8.360 nan 0.000 0.449 44 W N 1.519 122.843 121.300 0.040 0.000 2.338 44 W HA -0.209 4.451 4.660 -0.000 0.000 0.304 44 W C 1.799 178.350 176.519 0.054 0.000 1.212 44 W CA 1.664 59.038 57.345 0.049 0.000 1.264 44 W CB -0.439 29.061 29.460 0.066 0.000 1.142 44 W HN 0.084 nan 8.180 nan 0.000 0.512 45 L N 0.240 121.497 121.223 0.056 0.000 2.017 45 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 45 L C 2.674 179.461 176.870 -0.139 0.000 1.073 45 L CA 1.844 56.589 54.840 -0.159 0.000 0.745 45 L CB -1.020 41.051 42.059 0.020 0.000 0.894 45 L HN -0.085 nan 8.230 nan 0.000 0.432 46 R N 0.060 120.537 120.500 -0.038 0.000 2.127 46 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 46 R C 1.798 178.063 176.300 -0.058 0.000 1.134 46 R CA 1.147 57.227 56.100 -0.034 0.000 0.975 46 R CB -0.243 30.058 30.300 0.003 0.000 0.865 46 R HN 0.202 nan 8.270 nan 0.000 0.447 47 E N -0.671 119.491 120.200 -0.063 0.000 2.511 47 E HA 0.062 4.412 4.350 -0.000 0.000 0.196 47 E C 0.697 177.222 176.600 -0.124 0.000 1.066 47 E CA 0.624 56.988 56.400 -0.061 0.000 0.871 47 E CB 0.461 30.160 29.700 -0.002 0.000 0.863 47 E HN 0.506 nan 8.360 nan 0.000 0.520 48 G N 1.483 110.160 108.800 -0.204 0.000 2.131 48 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.223 48 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.223 48 G C -0.071 174.588 174.900 -0.403 0.000 0.990 48 G CA 0.029 44.987 45.100 -0.237 0.000 0.671 48 G HN 0.420 nan 8.290 nan 0.000 0.521 49 Q N -0.760 118.572 119.800 -0.779 0.000 2.413 49 Q HA -0.277 4.063 4.340 -0.000 0.000 0.364 49 Q C 0.323 175.985 176.000 -0.564 0.000 1.359 49 Q CA 1.583 56.424 55.803 -1.603 0.000 1.097 49 Q CB -1.147 26.481 28.738 -1.849 0.000 1.286 49 Q HN 0.767 nan 8.270 nan 0.000 0.358 50 K N 1.739 122.068 120.400 -0.118 0.000 2.484 50 K HA 0.055 4.375 4.320 -0.000 0.000 0.280 50 K C -0.660 176.146 176.600 0.342 0.000 1.013 50 K CA 0.437 56.806 56.287 0.136 0.000 1.029 50 K CB 0.527 33.119 32.500 0.154 0.000 0.902 50 K HN 0.396 nan 8.250 nan 0.000 0.481 51 K N 3.077 123.599 120.400 0.204 0.000 2.471 51 K HA 0.317 4.637 4.320 -0.000 0.000 0.252 51 K C -1.307 175.361 176.600 0.115 0.000 0.938 51 K CA -0.884 55.526 56.287 0.204 0.000 0.796 51 K CB 2.329 34.944 32.500 0.190 0.000 1.161 51 K HN 0.228 nan 8.250 nan 0.000 0.425 52 V N 3.272 123.244 119.914 0.097 0.000 2.435 52 V HA 0.345 4.465 4.120 -0.000 0.000 0.290 52 V C -0.419 175.706 176.094 0.051 0.000 1.030 52 V CA -0.901 61.436 62.300 0.061 0.000 0.881 52 V CB 1.752 33.606 31.823 0.051 0.000 0.983 52 V HN 0.451 nan 8.190 nan 0.000 0.445 53 V N 6.033 125.970 119.914 0.038 0.000 2.384 53 V HA 0.616 4.736 4.120 -0.000 0.000 0.287 53 V C 0.030 176.139 176.094 0.025 0.000 1.020 53 V CA -0.446 61.873 62.300 0.032 0.000 0.850 53 V CB 1.482 33.321 31.823 0.026 0.000 0.987 53 V HN 0.754 nan 8.190 nan 0.000 0.436 54 V N 2.678 122.608 119.914 0.026 0.000 3.181 54 V HA 0.850 4.970 4.120 -0.000 0.000 0.314 54 V C -0.527 175.581 176.094 0.023 0.000 1.173 54 V CA -0.951 61.364 62.300 0.025 0.000 1.052 54 V CB 2.091 33.931 31.823 0.029 0.000 1.123 54 V HN 0.936 nan 8.190 nan 0.000 0.454 55 K N 0.482 120.896 120.400 0.023 0.000 2.409 55 K HA 0.934 5.254 4.320 -0.000 0.000 0.252 55 K C -1.247 175.368 176.600 0.024 0.000 1.036 55 K CA -0.678 55.622 56.287 0.021 0.000 0.871 55 K CB 2.351 34.861 32.500 0.016 0.000 1.374 55 K HN 1.398 nan 8.250 nan 0.000 0.459 56 V N -2.691 117.236 119.914 0.021 0.000 3.147 56 V HA 0.446 4.566 4.120 -0.000 0.000 0.306 56 V C -0.907 175.197 176.094 0.017 0.000 1.209 56 V CA -1.015 61.298 62.300 0.021 0.000 1.023 56 V CB 1.984 33.822 31.823 0.024 0.000 1.059 56 V HN 0.960 nan 8.190 nan 0.000 0.435 57 N N 1.497 120.207 118.700 0.015 0.000 2.389 57 N HA 0.362 5.102 4.740 -0.000 0.000 0.260 57 N C -0.175 175.342 175.510 0.011 0.000 1.191 57 N CA 0.675 53.733 53.050 0.012 0.000 0.885 57 N CB 0.944 39.438 38.487 0.012 0.000 1.162 57 N HN 1.067 nan 8.380 nan 0.000 0.512 58 S N -1.918 113.789 115.700 0.012 0.000 2.586 58 S HA 0.133 4.603 4.470 -0.000 0.000 0.277 58 S C 0.465 175.071 174.600 0.010 0.000 1.131 58 S CA -0.771 57.435 58.200 0.010 0.000 0.848 58 S CB 1.994 65.200 63.200 0.010 0.000 1.091 58 S HN 0.097 nan 8.310 nan 0.000 0.453 59 E N 1.303 121.507 120.200 0.008 0.000 2.072 59 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 59 E C 1.726 178.331 176.600 0.009 0.000 0.985 59 E CA 1.227 57.630 56.400 0.005 0.000 0.801 59 E CB -0.154 29.547 29.700 0.001 0.000 0.750 59 E HN 0.660 nan 8.360 nan 0.000 0.452 60 K N 0.765 121.171 120.400 0.011 0.000 2.063 60 K HA -0.245 4.074 4.320 -0.000 0.000 0.208 60 K C 2.142 178.754 176.600 0.021 0.000 1.048 60 K CA 1.837 58.133 56.287 0.015 0.000 0.928 60 K CB -0.098 32.408 32.500 0.012 0.000 0.713 60 K HN 0.117 nan 8.250 nan 0.000 0.442 61 E N 0.352 120.563 120.200 0.019 0.000 2.106 61 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 61 E C 2.082 178.702 176.600 0.033 0.000 0.984 61 E CA 0.711 57.126 56.400 0.024 0.000 0.806 61 E CB -0.052 29.660 29.700 0.020 0.000 0.750 61 E HN 0.251 nan 8.360 nan 0.000 0.458 62 L N 1.048 122.289 121.223 0.030 0.000 1.989 62 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 62 L C 2.140 179.046 176.870 0.060 0.000 1.071 62 L CA 1.721 56.584 54.840 0.037 0.000 0.749 62 L CB -0.359 41.711 42.059 0.018 0.000 0.890 62 L HN 0.254 nan 8.230 nan 0.000 0.431 63 I N -0.436 120.163 120.570 0.048 0.000 2.286 63 I HA -0.268 3.901 4.170 -0.000 0.000 0.248 63 I C 1.940 178.128 176.117 0.119 0.000 1.115 63 I CA 1.187 62.535 61.300 0.079 0.000 1.392 63 I CB -0.579 37.447 38.000 0.044 0.000 1.065 63 I HN 0.304 nan 8.210 nan 0.000 0.418 64 D N 0.920 121.364 120.400 0.073 0.000 2.144 64 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 64 D C 2.224 178.560 176.300 0.060 0.000 0.984 64 D CA 1.186 55.220 54.000 0.057 0.000 0.834 64 D CB -0.087 40.733 40.800 0.032 0.000 0.955 64 D HN 0.203 nan 8.370 nan 0.000 0.465 65 I N 0.173 120.785 120.570 0.070 0.000 2.252 65 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 65 I C 2.289 178.452 176.117 0.075 0.000 1.102 65 I CA 0.900 62.236 61.300 0.061 0.000 1.385 65 I CB -1.109 36.929 38.000 0.065 0.000 1.064 65 I HN 0.066 nan 8.210 nan 0.000 0.414 66 Y N 2.626 122.925 120.300 -0.001 0.000 2.181 66 Y HA -0.264 4.286 4.550 -0.000 0.000 0.288 66 Y C 2.410 178.307 175.900 -0.006 0.000 1.146 66 Y CA 1.809 59.907 58.100 -0.003 0.000 1.164 66 Y CB -0.345 38.115 38.460 -0.000 0.000 0.982 66 Y HN 0.196 nan 8.280 nan 0.000 0.515 67 N N 0.493 119.228 118.700 0.058 0.000 2.120 67 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 67 N C 1.656 177.115 175.510 -0.085 0.000 1.024 67 N CA 1.727 54.763 53.050 -0.023 0.000 0.852 67 N CB -0.276 38.239 38.487 0.046 0.000 1.003 67 N HN 0.441 nan 8.380 nan 0.000 0.424 68 K N 0.583 120.950 120.400 -0.054 0.000 2.057 68 K HA 0.030 4.350 4.320 -0.000 0.000 0.206 68 K C 2.079 178.622 176.600 -0.095 0.000 1.050 68 K CA 1.146 57.398 56.287 -0.057 0.000 0.935 68 K CB -0.147 32.336 32.500 -0.029 0.000 0.715 68 K HN 0.116 nan 8.250 nan 0.000 0.439 69 A N 1.873 124.613 122.820 -0.133 0.000 1.883 69 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 69 A C 2.102 179.561 177.584 -0.209 0.000 1.186 69 A CA 1.391 53.328 52.037 -0.167 0.000 0.624 69 A CB -0.345 18.536 19.000 -0.200 0.000 0.822 69 A HN 0.108 nan 8.150 nan 0.000 0.444 70 R N 0.428 120.744 120.500 -0.307 0.000 2.073 70 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 70 R C 2.649 178.863 176.300 -0.144 0.000 1.134 70 R CA 1.776 57.720 56.100 -0.259 0.000 0.952 70 R CB -1.341 28.774 30.300 -0.308 0.000 0.850 70 R HN 0.751 nan 8.270 nan 0.000 0.433 71 S N 0.908 116.540 115.700 -0.114 0.000 2.419 71 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 71 S C 1.403 175.965 174.600 -0.064 0.000 1.019 71 S CA 0.943 59.099 58.200 -0.072 0.000 0.982 71 S CB -0.039 63.129 63.200 -0.054 0.000 0.789 71 S HN 0.222 nan 8.310 nan 0.000 0.490 72 E N 0.853 121.008 120.200 -0.074 0.000 2.489 72 E HA 0.191 4.541 4.350 -0.000 0.000 0.193 72 E C 1.426 177.987 176.600 -0.064 0.000 1.057 72 E CA 0.547 56.911 56.400 -0.061 0.000 0.866 72 E CB -0.167 29.499 29.700 -0.058 0.000 0.916 72 E HN 0.735 nan 8.360 nan 0.000 0.500 73 G N 1.613 110.367 108.800 -0.078 0.000 2.148 73 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 73 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 73 G C 0.319 175.170 174.900 -0.082 0.000 0.981 73 G CA 0.362 45.418 45.100 -0.074 0.000 0.670 73 G HN 0.207 nan 8.290 nan 0.000 0.528 74 L N 0.378 121.543 121.223 -0.096 0.000 2.418 74 L HA 0.425 4.765 4.340 -0.000 0.000 0.265 74 L C -1.731 175.072 176.870 -0.111 0.000 1.143 74 L CA -2.157 52.624 54.840 -0.099 0.000 0.809 74 L CB 0.669 42.670 42.059 -0.096 0.000 1.124 74 L HN -0.114 nan 8.230 nan 0.000 0.456 75 P HA 0.151 nan 4.420 nan 0.000 0.271 75 P C -1.073 176.176 177.300 -0.085 0.000 1.216 75 P CA -0.336 62.706 63.100 -0.098 0.000 0.776 75 P CB 0.647 32.276 31.700 -0.120 0.000 0.881 76 C N -0.116 119.160 119.300 -0.041 0.000 3.259 76 C HA 0.885 5.345 4.460 -0.000 0.000 0.344 76 C C -0.952 174.149 174.990 0.185 0.000 1.401 76 C CA -0.706 58.330 59.018 0.030 0.000 1.219 76 C CB 1.264 28.963 27.740 -0.068 0.000 1.521 76 C HN 0.665 nan 8.230 nan 0.000 0.455 77 S N 0.056 115.938 115.700 0.304 0.000 2.565 77 S HA 0.827 5.297 4.470 -0.000 0.000 0.269 77 S C -1.478 173.208 174.600 0.143 0.000 1.153 77 S CA -0.523 57.835 58.200 0.263 0.000 0.835 77 S CB 1.615 64.890 63.200 0.126 0.000 1.122 77 S HN 1.962 nan 8.310 nan 0.000 0.462 78 I N 1.926 122.409 120.570 -0.145 0.000 2.548 78 I HA 0.494 4.664 4.170 -0.000 0.000 0.287 78 I C -1.785 174.235 176.117 -0.162 0.000 1.103 78 I CA -1.054 60.074 61.300 -0.287 0.000 1.049 78 I CB 1.060 38.584 38.000 -0.794 0.000 1.232 78 I HN 0.687 nan 8.210 nan 0.000 0.429 79 I N 6.934 127.464 120.570 -0.067 0.000 2.428 79 I HA 0.466 4.636 4.170 -0.000 0.000 0.296 79 I C 0.095 176.197 176.117 -0.024 0.000 0.985 79 I CA -0.426 60.863 61.300 -0.018 0.000 1.260 79 I CB 1.421 39.458 38.000 0.062 0.000 1.389 79 I HN 0.629 nan 8.210 nan 0.000 0.484 80 R N 3.289 123.776 120.500 -0.021 0.000 2.480 80 R HA 0.382 4.722 4.340 -0.000 0.000 0.306 80 R C -1.336 174.964 176.300 0.001 0.000 0.958 80 R CA -0.563 55.527 56.100 -0.017 0.000 0.861 80 R CB 1.478 31.758 30.300 -0.033 0.000 1.171 80 R HN 0.655 nan 8.270 nan 0.000 0.445 81 D N 2.835 123.246 120.400 0.018 0.000 2.168 81 D HA 0.336 4.976 4.640 -0.000 0.000 0.246 81 D C -0.703 175.611 176.300 0.023 0.000 1.050 81 D CA -0.282 53.737 54.000 0.032 0.000 0.857 81 D CB 1.771 42.600 40.800 0.048 0.000 1.169 81 D HN 0.631 nan 8.370 nan 0.000 0.453 82 A N 3.022 125.856 122.820 0.023 0.000 2.491 82 A HA 0.511 4.831 4.320 -0.000 0.000 0.261 82 A C 1.010 178.626 177.584 0.054 0.000 1.101 82 A CA 0.060 52.114 52.037 0.029 0.000 0.772 82 A CB -0.207 18.808 19.000 0.026 0.000 1.043 82 A HN 0.680 nan 8.150 nan 0.000 0.501 83 G N 0.902 109.729 108.800 0.045 0.000 2.257 83 G HA2 0.125 4.085 3.960 -0.000 0.000 0.235 83 G HA3 0.125 4.085 3.960 -0.000 0.000 0.235 83 G C 0.590 175.550 174.900 0.101 0.000 1.225 83 G CA 0.601 45.736 45.100 0.059 0.000 0.878 83 G HN 1.050 nan 8.290 nan 0.000 0.505 84 H N 1.141 120.214 119.070 0.005 0.000 2.361 84 H HA 0.005 4.561 4.556 -0.000 0.000 0.308 84 H C 2.687 178.017 175.328 0.004 0.000 1.053 84 H CA 1.856 57.908 56.048 0.005 0.000 1.377 84 H CB 0.010 29.777 29.762 0.007 0.000 1.434 84 H HN 0.450 nan 8.280 nan 0.000 0.548 85 T N 1.570 116.076 114.554 -0.081 0.000 2.897 85 T HA -0.136 4.214 4.350 -0.000 0.000 0.271 85 T C 0.627 175.261 174.700 -0.109 0.000 1.084 85 T CA 1.207 63.224 62.100 -0.138 0.000 1.123 85 T CB -0.129 68.716 68.868 -0.039 0.000 0.865 85 T HN 0.422 nan 8.240 nan 0.000 0.496 86 Q N -1.246 118.516 119.800 -0.064 0.000 2.284 86 Q HA -0.206 4.134 4.340 -0.000 0.000 0.205 86 Q C 1.297 177.278 176.000 -0.032 0.000 0.682 86 Q CA 0.965 56.742 55.803 -0.044 0.000 1.401 86 Q CB -2.207 26.493 28.738 -0.063 0.000 1.643 86 Q HN 0.496 nan 8.270 nan 0.000 0.717 87 L N -0.271 120.933 121.223 -0.031 0.000 2.307 87 L HA 0.166 4.506 4.340 -0.000 0.000 0.211 87 L C 1.200 178.064 176.870 -0.009 0.000 1.099 87 L CA 0.618 55.447 54.840 -0.019 0.000 0.816 87 L CB 0.077 42.125 42.059 -0.018 0.000 0.952 87 L HN 0.189 nan 8.230 nan 0.000 0.455 88 E N 1.355 121.552 120.200 -0.005 0.000 2.212 88 E HA 0.345 4.695 4.350 -0.000 0.000 0.270 88 E C -2.367 174.238 176.600 0.007 0.000 0.956 88 E CA -2.142 54.260 56.400 0.004 0.000 0.825 88 E CB 2.013 31.719 29.700 0.011 0.000 1.167 88 E HN -0.165 nan 8.360 nan 0.000 0.400 89 P HA 0.210 nan 4.420 nan 0.000 0.279 89 P C 0.030 177.337 177.300 0.013 0.000 1.282 89 P CA -0.388 62.716 63.100 0.007 0.000 0.788 89 P CB 0.297 31.998 31.700 0.003 0.000 1.139 90 G N -0.700 108.106 108.800 0.010 0.000 2.631 90 G HA2 0.455 4.415 3.960 -0.000 0.000 0.271 90 G HA3 0.455 4.415 3.960 -0.000 0.000 0.271 90 G C -0.793 174.112 174.900 0.009 0.000 1.302 90 G CA 0.036 45.144 45.100 0.013 0.000 1.002 90 G HN 0.563 nan 8.290 nan 0.000 0.519 91 T N -0.418 114.141 114.554 0.008 0.000 2.932 91 T HA 0.339 4.689 4.350 -0.000 0.000 0.318 91 T C -0.354 174.344 174.700 -0.003 0.000 1.265 91 T CA -0.579 61.523 62.100 0.003 0.000 1.036 91 T CB 1.434 70.308 68.868 0.010 0.000 1.209 91 T HN 0.394 nan 8.240 nan 0.000 0.484 92 L N 3.057 124.272 121.223 -0.013 0.000 2.369 92 L HA 0.305 4.645 4.340 -0.000 0.000 0.279 92 L C 1.709 178.573 176.870 -0.010 0.000 1.108 92 L CA -0.216 54.610 54.840 -0.025 0.000 0.852 92 L CB 0.553 42.587 42.059 -0.043 0.000 1.169 92 L HN 0.999 nan 8.230 nan 0.000 0.452 93 T N -0.858 113.695 114.554 -0.002 0.000 3.018 93 T HA 0.432 4.782 4.350 -0.000 0.000 0.246 93 T C 0.516 175.221 174.700 0.009 0.000 1.026 93 T CA 0.339 62.444 62.100 0.008 0.000 1.081 93 T CB 0.662 69.542 68.868 0.020 0.000 0.970 93 T HN 0.575 nan 8.240 nan 0.000 0.475 94 A N 0.058 122.884 122.820 0.009 0.000 2.602 94 A HA 0.779 5.099 4.320 -0.000 0.000 0.290 94 A C -1.672 175.923 177.584 0.017 0.000 1.114 94 A CA -0.704 51.343 52.037 0.017 0.000 0.683 94 A CB 1.804 20.817 19.000 0.021 0.000 1.281 94 A HN 0.293 nan 8.150 nan 0.000 0.416 95 V N -0.463 119.475 119.914 0.040 0.000 2.971 95 V HA 0.839 4.959 4.120 -0.000 0.000 0.309 95 V C -0.229 175.911 176.094 0.077 0.000 1.130 95 V CA 0.042 62.386 62.300 0.073 0.000 0.964 95 V CB 2.019 33.909 31.823 0.111 0.000 1.029 95 V HN 1.856 nan 8.190 nan 0.000 0.427 96 A N 4.541 127.417 122.820 0.093 0.000 2.422 96 A HA 0.939 5.259 4.320 -0.000 0.000 0.302 96 A C -1.277 176.334 177.584 0.045 0.000 1.041 96 A CA -0.461 51.613 52.037 0.060 0.000 0.708 96 A CB 1.304 20.338 19.000 0.057 0.000 1.257 96 A HN 0.701 nan 8.150 nan 0.000 0.414 97 I N 1.917 122.488 120.570 0.001 0.000 2.465 97 I HA 0.678 4.848 4.170 -0.000 0.000 0.291 97 I C 0.702 176.756 176.117 -0.105 0.000 1.014 97 I CA 0.120 61.397 61.300 -0.038 0.000 1.093 97 I CB 1.938 39.921 38.000 -0.028 0.000 1.267 97 I HN 1.265 nan 8.210 nan 0.000 0.431 98 G N 6.982 115.694 108.800 -0.147 0.000 2.500 98 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.209 98 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.209 98 G C -3.131 171.550 174.900 -0.365 0.000 1.283 98 G CA -1.036 43.916 45.100 -0.247 0.000 0.960 98 G HN 0.444 nan 8.290 nan 0.000 0.528 99 P HA 0.478 nan 4.420 nan 0.000 0.269 99 P C -0.302 176.797 177.300 -0.336 0.000 1.209 99 P CA 0.813 63.471 63.100 -0.736 0.000 0.776 99 P CB 1.755 32.666 31.700 -1.315 0.000 0.876 100 E N 0.901 120.969 120.200 -0.221 0.000 2.422 100 E HA 0.259 4.609 4.350 -0.000 0.000 0.280 100 E C -1.206 175.366 176.600 -0.047 0.000 1.091 100 E CA -0.798 55.538 56.400 -0.106 0.000 0.849 100 E CB 0.998 30.640 29.700 -0.097 0.000 1.353 100 E HN 0.168 nan 8.360 nan 0.000 0.449 101 K N 1.721 122.110 120.400 -0.018 0.000 2.524 101 K HA 0.002 4.322 4.320 -0.000 0.000 0.279 101 K C 0.317 176.920 176.600 0.006 0.000 0.993 101 K CA 0.445 56.736 56.287 0.007 0.000 1.030 101 K CB 0.274 32.778 32.500 0.006 0.000 0.891 101 K HN 0.476 nan 8.250 nan 0.000 0.488 102 D N 3.446 123.859 120.400 0.023 0.000 2.127 102 D HA -0.256 4.384 4.640 -0.000 0.000 0.190 102 D C 1.643 177.950 176.300 0.011 0.000 1.000 102 D CA 2.354 56.367 54.000 0.022 0.000 0.839 102 D CB 0.102 40.920 40.800 0.030 0.000 0.955 102 D HN 0.675 nan 8.370 nan 0.000 0.446 103 E N 1.911 122.117 120.200 0.010 0.000 2.086 103 E HA -0.261 4.089 4.350 -0.000 0.000 0.205 103 E C 1.901 178.504 176.600 0.006 0.000 1.027 103 E CA 1.517 57.922 56.400 0.008 0.000 0.830 103 E CB -0.419 29.286 29.700 0.007 0.000 0.751 103 E HN 0.244 nan 8.360 nan 0.000 0.456 104 K N 0.527 120.927 120.400 -0.001 0.000 1.978 104 K HA -0.123 4.197 4.320 -0.000 0.000 0.214 104 K C 2.384 178.980 176.600 -0.007 0.000 1.049 104 K CA 1.992 58.274 56.287 -0.008 0.000 0.939 104 K CB -0.436 32.052 32.500 -0.019 0.000 0.721 104 K HN 0.180 nan 8.250 nan 0.000 0.441 105 I N 1.696 122.259 120.570 -0.011 0.000 2.423 105 I HA -0.269 3.901 4.170 -0.000 0.000 0.254 105 I C 1.682 177.804 176.117 0.008 0.000 1.151 105 I CA 1.069 62.363 61.300 -0.010 0.000 1.421 105 I CB -0.369 37.620 38.000 -0.018 0.000 1.079 105 I HN 0.209 nan 8.210 nan 0.000 0.431 106 D N 1.170 121.577 120.400 0.013 0.000 2.144 106 D HA -0.139 4.500 4.640 -0.000 0.000 0.200 106 D C 2.076 178.406 176.300 0.050 0.000 0.978 106 D CA 1.042 55.055 54.000 0.021 0.000 0.833 106 D CB -0.103 40.702 40.800 0.008 0.000 0.961 106 D HN 0.368 nan 8.370 nan 0.000 0.470 107 K N 0.303 120.729 120.400 0.044 0.000 2.211 107 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 107 K C 2.140 178.779 176.600 0.064 0.000 1.047 107 K CA 0.730 57.053 56.287 0.061 0.000 0.935 107 K CB 0.168 32.685 32.500 0.030 0.000 0.728 107 K HN 0.236 nan 8.250 nan 0.000 0.452 108 I N -0.039 120.557 120.570 0.043 0.000 2.556 108 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 108 I C 2.075 178.228 176.117 0.059 0.000 1.105 108 I CA 1.159 62.480 61.300 0.034 0.000 1.436 108 I CB -0.014 37.990 38.000 0.006 0.000 1.139 108 I HN 0.164 nan 8.210 nan 0.000 0.438 109 T N -2.387 112.204 114.554 0.061 0.000 3.044 109 T HA 0.216 4.566 4.350 -0.000 0.000 0.260 109 T C 1.755 176.503 174.700 0.080 0.000 1.019 109 T CA 0.342 62.483 62.100 0.068 0.000 0.921 109 T CB 0.230 69.123 68.868 0.042 0.000 1.053 109 T HN 0.300 nan 8.240 nan 0.000 0.533 110 G N 1.434 110.293 108.800 0.097 0.000 2.475 110 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 110 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 110 G C 1.109 175.946 174.900 -0.104 0.000 1.125 110 G CA 0.891 45.991 45.100 -0.000 0.000 0.755 110 G HN 0.676 nan 8.290 nan 0.000 0.565 111 H N -0.802 118.272 119.070 0.007 0.000 2.586 111 H HA 0.388 4.944 4.556 -0.000 0.000 0.273 111 H C 0.806 176.139 175.328 0.008 0.000 0.997 111 H CA -0.471 55.582 56.048 0.007 0.000 1.177 111 H CB 0.170 29.936 29.762 0.006 0.000 1.471 111 H HN 0.178 nan 8.280 nan 0.000 0.538 112 L N 1.393 122.680 121.223 0.106 0.000 2.397 112 L HA 0.148 4.488 4.340 -0.000 0.000 0.271 112 L C 0.429 177.324 176.870 0.041 0.000 1.148 112 L CA -0.324 54.556 54.840 0.067 0.000 0.825 112 L CB 0.849 42.940 42.059 0.054 0.000 1.117 112 L HN 0.144 nan 8.230 nan 0.000 0.456 113 K N 2.598 123.019 120.400 0.035 0.000 2.319 113 K HA 0.299 4.619 4.320 -0.000 0.000 0.265 113 K C -0.494 176.117 176.600 0.019 0.000 1.000 113 K CA -0.381 55.920 56.287 0.024 0.000 0.943 113 K CB 0.546 33.059 32.500 0.022 0.000 0.950 113 K HN 0.373 nan 8.250 nan 0.000 0.485 114 L N 2.564 123.796 121.223 0.014 0.000 2.418 114 L HA 0.175 4.515 4.340 -0.000 0.000 0.265 114 L C 0.346 177.224 176.870 0.013 0.000 1.143 114 L CA -0.685 54.163 54.840 0.013 0.000 0.809 114 L CB 0.313 42.377 42.059 0.010 0.000 1.124 114 L HN 0.459 nan 8.230 nan 0.000 0.456 115 L N 0.000 121.231 121.223 0.013 0.000 2.949 115 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 115 L CA 0.000 54.846 54.840 0.010 0.000 0.813 115 L CB 0.000 42.065 42.059 0.010 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502