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 2fyd_1_A DATA FIRST_RESID 1 DATA SEQUENCE TELTKcKVSH AIKDIDGYQG ISLLEWAcVL FHTSGYDTQA VVNDNGSTEY DATA SEQUENCE GLFQISDRFW cKSSEFPESE NIcGIScDKL LDDELDDDIA cAKKILAIKG DATA SEQUENCE IDYWKAYKPM cSEKLEQWRc EKP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.737 174.700 0.062 0.000 1.109 1 T CA 0.000 62.129 62.100 0.049 0.000 1.349 1 T CB 0.000 68.894 68.868 0.043 0.000 0.612 2 E N 3.845 124.085 120.200 0.067 0.000 2.003 2 E HA 0.370 4.688 4.350 -0.053 0.000 0.279 2 E C -0.337 176.327 176.600 0.108 0.000 1.132 2 E CA -0.339 56.118 56.400 0.096 0.000 0.888 2 E CB 0.263 30.018 29.700 0.092 0.000 1.056 2 E HN 0.433 nan 8.360 nan 0.000 0.399 3 L N 2.961 124.256 121.223 0.121 0.000 2.479 3 L HA 0.337 4.646 4.340 -0.053 0.000 0.249 3 L C 1.053 177.984 176.870 0.102 0.000 1.178 3 L CA -0.681 54.202 54.840 0.070 0.000 0.811 3 L CB 0.966 43.025 42.059 -0.000 0.000 1.187 3 L HN 0.562 nan 8.230 nan 0.000 0.480 4 T N -3.431 111.129 114.554 0.010 0.000 2.936 4 T HA 0.211 4.530 4.350 -0.053 0.000 0.282 4 T C 0.742 175.307 174.700 -0.224 0.000 1.003 4 T CA -0.818 61.299 62.100 0.028 0.000 1.005 4 T CB 1.680 70.568 68.868 0.033 0.000 1.097 4 T HN 0.655 nan 8.240 nan 0.000 0.532 5 K N -0.484 119.840 120.400 -0.127 0.000 2.063 5 K HA -0.125 4.164 4.320 -0.053 0.000 0.208 5 K C 1.995 178.502 176.600 -0.156 0.000 1.048 5 K CA 1.623 57.770 56.287 -0.232 0.000 0.928 5 K CB -0.598 32.005 32.500 0.172 0.000 0.713 5 K HN 0.696 nan 8.250 nan 0.000 0.442 6 c N 1.083 119.650 118.600 -0.055 0.000 2.450 6 c HA 0.050 4.588 4.570 -0.053 0.000 0.279 6 c C 2.581 176.660 174.090 -0.018 0.000 1.335 6 c CA 0.260 56.579 56.329 -0.017 0.000 1.749 6 c CB -0.451 42.061 42.510 0.003 0.000 1.963 6 c HN 0.479 nan 8.230 nan 0.000 0.501 7 K N 1.006 121.375 120.400 -0.052 0.000 2.057 7 K HA -0.060 4.229 4.320 -0.053 0.000 0.206 7 K C 1.942 178.500 176.600 -0.069 0.000 1.050 7 K CA 1.218 57.490 56.287 -0.026 0.000 0.935 7 K CB -0.568 31.913 32.500 -0.033 0.000 0.715 7 K HN 0.344 nan 8.250 nan 0.000 0.439 8 V N 1.011 120.811 119.914 -0.189 0.000 2.261 8 V HA -0.226 3.863 4.120 -0.053 0.000 0.246 8 V C 2.324 178.334 176.094 -0.140 0.000 1.047 8 V CA 1.971 64.135 62.300 -0.227 0.000 1.015 8 V CB -0.516 31.028 31.823 -0.466 0.000 0.642 8 V HN 0.276 nan 8.190 nan 0.000 0.446 9 S N -0.840 114.802 115.700 -0.097 0.000 2.365 9 S HA -0.305 4.133 4.470 -0.053 0.000 0.225 9 S C 1.995 176.608 174.600 0.020 0.000 1.039 9 S CA 2.148 60.340 58.200 -0.014 0.000 1.033 9 S CB -0.504 62.717 63.200 0.035 0.000 0.887 9 S HN 0.808 nan 8.310 nan 0.000 0.447 10 H N 1.849 120.892 119.070 -0.044 0.000 2.357 10 H HA 0.125 4.648 4.556 -0.054 0.000 0.301 10 H C 2.092 177.398 175.328 -0.037 0.000 1.082 10 H CA 1.553 57.582 56.048 -0.032 0.000 1.342 10 H CB -0.772 28.973 29.762 -0.028 0.000 1.389 10 H HN 0.278 nan 8.280 nan 0.000 0.511 11 A N 1.148 123.813 122.820 -0.258 0.000 1.908 11 A HA -0.107 4.182 4.320 -0.053 0.000 0.218 11 A C 2.247 179.700 177.584 -0.218 0.000 1.181 11 A CA 1.757 53.629 52.037 -0.275 0.000 0.627 11 A CB -0.942 17.976 19.000 -0.136 0.000 0.818 11 A HN 0.676 nan 8.150 nan 0.000 0.445 12 I N -4.806 115.670 120.570 -0.157 0.000 3.855 12 I HA 0.163 4.301 4.170 -0.053 0.000 0.327 12 I C 1.018 177.060 176.117 -0.126 0.000 1.359 12 I CA -0.159 61.057 61.300 -0.140 0.000 1.142 12 I CB 0.109 38.024 38.000 -0.142 0.000 1.041 12 I HN -0.107 nan 8.210 nan 0.000 0.403 13 K N 1.791 122.125 120.400 -0.109 0.000 2.089 13 K HA -0.269 4.019 4.320 -0.053 0.000 0.210 13 K C 1.289 177.861 176.600 -0.047 0.000 1.048 13 K CA 2.183 58.443 56.287 -0.045 0.000 0.926 13 K CB -0.611 31.882 32.500 -0.011 0.000 0.714 13 K HN 0.538 nan 8.250 nan 0.000 0.448 14 D N 0.443 120.791 120.400 -0.087 0.000 2.390 14 D HA -0.078 4.531 4.640 -0.053 0.000 0.235 14 D C 1.282 177.514 176.300 -0.113 0.000 1.040 14 D CA 0.272 54.217 54.000 -0.092 0.000 0.923 14 D CB -0.070 40.660 40.800 -0.118 0.000 0.886 14 D HN 0.225 nan 8.370 nan 0.000 0.532 15 I N -0.731 119.778 120.570 -0.103 0.000 4.139 15 I HA 0.070 4.209 4.170 -0.053 0.000 0.335 15 I C -0.025 176.136 176.117 0.073 0.000 1.327 15 I CA -0.282 60.962 61.300 -0.094 0.000 1.112 15 I CB 0.290 38.127 38.000 -0.273 0.000 1.058 15 I HN -0.134 nan 8.210 nan 0.000 0.396 16 D N 0.976 121.421 120.400 0.075 0.000 2.487 16 D HA 0.178 4.786 4.640 -0.053 0.000 0.243 16 D C 1.256 177.648 176.300 0.153 0.000 1.154 16 D CA 1.639 55.724 54.000 0.141 0.000 0.876 16 D CB 0.671 41.530 40.800 0.099 0.000 1.161 16 D HN 0.459 nan 8.370 nan 0.000 0.478 17 G N 3.076 111.982 108.800 0.178 0.000 2.234 17 G HA2 -0.345 3.583 3.960 -0.053 0.000 0.260 17 G HA3 -0.345 3.583 3.960 -0.053 0.000 0.260 17 G C 0.270 175.274 174.900 0.175 0.000 0.987 17 G CA 0.442 45.629 45.100 0.144 0.000 0.625 17 G HN 0.636 nan 8.290 nan 0.000 0.532 18 Y N 1.499 121.847 120.300 0.080 0.000 2.544 18 Y HA 0.391 4.901 4.550 -0.066 0.000 0.330 18 Y C 1.282 177.224 175.900 0.070 0.000 1.136 18 Y CA 0.854 58.992 58.100 0.063 0.000 1.417 18 Y CB 0.620 39.110 38.460 0.051 0.000 1.229 18 Y HN 0.377 nan 8.280 nan 0.000 0.532 19 Q N 4.022 123.560 119.800 -0.436 0.000 2.481 19 Q HA -0.217 4.092 4.340 -0.053 0.000 0.258 19 Q C 0.987 176.897 176.000 -0.150 0.000 0.961 19 Q CA 1.698 57.276 55.803 -0.376 0.000 1.121 19 Q CB -1.635 26.831 28.738 -0.453 0.000 1.503 19 Q HN 1.485 nan 8.270 nan 0.000 0.544 20 G N -1.663 107.097 108.800 -0.066 0.000 2.179 20 G HA2 -0.289 3.640 3.960 -0.053 0.000 0.260 20 G HA3 -0.289 3.640 3.960 -0.053 0.000 0.260 20 G C 0.073 174.962 174.900 -0.019 0.000 0.977 20 G CA 0.120 45.205 45.100 -0.025 0.000 0.641 20 G HN 0.368 nan 8.290 nan 0.000 0.533 21 I N 2.231 122.787 120.570 -0.022 0.000 2.342 21 I HA 0.452 4.591 4.170 -0.053 0.000 0.291 21 I C 1.214 177.368 176.117 0.062 0.000 1.010 21 I CA -0.531 60.719 61.300 -0.083 0.000 1.308 21 I CB 0.879 38.700 38.000 -0.298 0.000 1.400 21 I HN 0.385 nan 8.210 nan 0.000 0.488 22 S N 5.681 121.409 115.700 0.047 0.000 2.645 22 S HA 0.252 4.690 4.470 -0.053 0.000 0.266 22 S C 0.922 175.639 174.600 0.196 0.000 1.258 22 S CA -0.585 57.688 58.200 0.121 0.000 0.990 22 S CB 1.438 64.694 63.200 0.093 0.000 0.967 22 S HN 0.510 nan 8.310 nan 0.000 0.556 23 L N 1.125 122.468 121.223 0.201 0.000 2.141 23 L HA 0.101 4.409 4.340 -0.053 0.000 0.209 23 L C 2.046 179.031 176.870 0.192 0.000 1.094 23 L CA 1.419 56.390 54.840 0.218 0.000 0.763 23 L CB -1.172 40.977 42.059 0.149 0.000 0.908 23 L HN 0.857 nan 8.230 nan 0.000 0.437 24 L N -0.943 120.376 121.223 0.160 0.000 2.017 24 L HA -0.208 4.100 4.340 -0.053 0.000 0.208 24 L C 2.471 179.386 176.870 0.075 0.000 1.073 24 L CA 1.565 56.513 54.840 0.180 0.000 0.745 24 L CB -0.691 41.482 42.059 0.190 0.000 0.894 24 L HN 0.304 nan 8.230 nan 0.000 0.432 25 E N -0.568 119.651 120.200 0.033 0.000 2.085 25 E HA -0.253 4.065 4.350 -0.053 0.000 0.194 25 E C 2.072 178.570 176.600 -0.169 0.000 0.994 25 E CA 1.667 58.025 56.400 -0.070 0.000 0.801 25 E CB -0.193 29.495 29.700 -0.021 0.000 0.743 25 E HN 0.464 nan 8.360 nan 0.000 0.453 26 W N 0.716 121.967 121.300 -0.082 0.000 2.358 26 W HA -0.149 4.545 4.660 0.058 0.000 0.303 26 W C 2.613 179.035 176.519 -0.161 0.000 1.208 26 W CA 0.905 58.163 57.345 -0.145 0.000 1.274 26 W CB -0.158 29.233 29.460 -0.114 0.000 1.138 26 W HN 0.092 nan 8.180 nan 0.000 0.515 27 A N -0.665 122.233 122.820 0.130 0.000 1.883 27 A HA -0.310 3.978 4.320 -0.053 0.000 0.217 27 A C 1.908 179.346 177.584 -0.243 0.000 1.186 27 A CA 1.859 53.960 52.037 0.108 0.000 0.624 27 A CB -1.598 17.549 19.000 0.245 0.000 0.822 27 A HN 0.472 nan 8.150 nan 0.000 0.444 28 c N -1.114 116.972 118.600 -0.856 0.000 2.436 28 c HA -0.059 4.480 4.570 -0.053 0.000 0.277 28 c C 2.679 176.438 174.090 -0.552 0.000 1.241 28 c CA 1.312 56.672 56.329 -1.614 0.000 1.721 28 c CB -1.432 40.234 42.510 -1.406 0.000 2.043 28 c HN 0.419 nan 8.230 nan 0.000 0.472 29 V N 1.424 121.184 119.914 -0.256 0.000 2.282 29 V HA -0.245 3.844 4.120 -0.053 0.000 0.249 29 V C 2.461 178.562 176.094 0.012 0.000 1.057 29 V CA 2.520 64.782 62.300 -0.064 0.000 1.032 29 V CB -0.673 31.042 31.823 -0.180 0.000 0.645 29 V HN 0.623 nan 8.190 nan 0.000 0.447 30 L N -1.469 119.775 121.223 0.035 0.000 2.201 30 L HA -0.133 4.176 4.340 -0.053 0.000 0.212 30 L C 2.329 179.135 176.870 -0.107 0.000 1.105 30 L CA 1.367 56.229 54.840 0.037 0.000 0.775 30 L CB -0.605 41.488 42.059 0.056 0.000 0.913 30 L HN 0.373 nan 8.230 nan 0.000 0.440 31 F N 0.500 120.212 119.950 -0.396 0.000 2.102 31 F HA -0.217 4.273 4.527 -0.062 0.000 0.298 31 F C 2.715 178.216 175.800 -0.499 0.000 1.105 31 F CA 1.655 59.145 58.000 -0.850 0.000 1.239 31 F CB -0.279 38.218 39.000 -0.837 0.000 0.991 31 F HN 0.119 nan 8.300 nan 0.000 0.474 32 H N -1.016 117.898 119.070 -0.260 0.000 2.524 32 H HA 0.000 4.520 4.556 -0.061 0.000 0.282 32 H C 2.075 177.290 175.328 -0.187 0.000 1.016 32 H CA 1.542 57.461 56.048 -0.215 0.000 1.270 32 H CB -0.486 29.269 29.762 -0.011 0.000 1.394 32 H HN 0.298 nan 8.280 nan 0.000 0.568 33 T N -0.155 114.375 114.554 -0.039 0.000 2.852 33 T HA -0.067 4.251 4.350 -0.053 0.000 0.256 33 T C 1.960 176.634 174.700 -0.044 0.000 1.038 33 T CA 1.587 63.706 62.100 0.031 0.000 1.141 33 T CB 0.053 69.033 68.868 0.187 0.000 0.869 33 T HN 0.448 nan 8.240 nan 0.000 0.439 34 S N -0.814 114.812 115.700 -0.123 0.000 2.787 34 S HA 0.457 4.896 4.470 -0.053 0.000 0.255 34 S C 1.504 175.977 174.600 -0.212 0.000 1.051 34 S CA 0.474 58.608 58.200 -0.110 0.000 1.124 34 S CB 0.411 63.603 63.200 -0.012 0.000 1.104 34 S HN 0.662 nan 8.310 nan 0.000 0.623 35 G N 1.287 109.801 108.800 -0.477 0.000 2.179 35 G HA2 -0.332 3.597 3.960 -0.053 0.000 0.257 35 G HA3 -0.332 3.597 3.960 -0.053 0.000 0.257 35 G C 0.325 175.071 174.900 -0.257 0.000 1.010 35 G CA 0.220 44.938 45.100 -0.636 0.000 0.736 35 G HN 0.817 nan 8.290 nan 0.000 0.513 36 Y N -2.108 118.135 120.300 -0.094 0.000 4.490 36 Y HA -0.175 4.337 4.550 -0.064 0.000 0.233 36 Y C 0.845 176.738 175.900 -0.012 0.000 1.101 36 Y CA 0.480 58.568 58.100 -0.021 0.000 2.010 36 Y CB -2.166 36.333 38.460 0.065 0.000 1.622 36 Y HN 0.593 nan 8.280 nan 0.000 0.675 37 D N 0.795 121.251 120.400 0.093 0.000 2.347 37 D HA 0.258 4.867 4.640 -0.053 0.000 0.235 37 D C 1.294 177.636 176.300 0.069 0.000 1.149 37 D CA 0.655 54.696 54.000 0.068 0.000 0.850 37 D CB 0.975 41.791 40.800 0.028 0.000 1.061 37 D HN 0.298 nan 8.370 nan 0.000 0.487 38 T N 0.898 115.497 114.554 0.075 0.000 3.051 38 T HA -0.139 4.180 4.350 -0.053 0.000 0.269 38 T C 1.096 175.850 174.700 0.092 0.000 1.127 38 T CA 1.017 63.167 62.100 0.085 0.000 1.107 38 T CB -0.045 68.867 68.868 0.074 0.000 0.898 38 T HN 0.462 nan 8.240 nan 0.000 0.517 39 Q N 0.416 120.260 119.800 0.074 0.000 2.198 39 Q HA 0.514 4.823 4.340 -0.053 0.000 0.209 39 Q C 0.565 176.597 176.000 0.054 0.000 0.848 39 Q CA -0.406 55.441 55.803 0.073 0.000 0.974 39 Q CB 0.642 29.415 28.738 0.057 0.000 1.115 39 Q HN 0.657 nan 8.270 nan 0.000 0.494 40 A N 1.057 123.905 122.820 0.046 0.000 2.548 40 A HA 0.226 4.515 4.320 -0.053 0.000 0.247 40 A C -0.107 177.462 177.584 -0.025 0.000 1.067 40 A CA 0.333 52.377 52.037 0.010 0.000 0.757 40 A CB 0.295 19.302 19.000 0.011 0.000 0.996 40 A HN 0.121 nan 8.150 nan 0.000 0.504 41 V N 4.307 124.172 119.914 -0.081 0.000 2.482 41 V HA 0.447 4.535 4.120 -0.053 0.000 0.295 41 V C -0.532 175.462 176.094 -0.167 0.000 1.026 41 V CA -0.404 61.775 62.300 -0.201 0.000 0.856 41 V CB 1.653 33.349 31.823 -0.211 0.000 1.001 41 V HN 0.686 nan 8.190 nan 0.000 0.424 42 V N 4.441 124.245 119.914 -0.184 0.000 2.638 42 V HA 0.503 4.591 4.120 -0.053 0.000 0.306 42 V C -0.308 175.714 176.094 -0.121 0.000 1.052 42 V CA -0.931 61.297 62.300 -0.120 0.000 0.885 42 V CB 2.342 34.119 31.823 -0.077 0.000 0.999 42 V HN 0.804 nan 8.190 nan 0.000 0.424 43 N N 2.459 121.103 118.700 -0.094 0.000 2.514 43 N HA 0.186 4.895 4.740 -0.053 0.000 0.277 43 N C 0.434 175.905 175.510 -0.065 0.000 1.126 43 N CA -0.074 52.928 53.050 -0.079 0.000 0.978 43 N CB 1.904 40.352 38.487 -0.065 0.000 1.106 43 N HN 0.844 nan 8.380 nan 0.000 0.461 44 D N 1.015 121.378 120.400 -0.063 0.000 2.367 44 D HA 0.071 4.680 4.640 -0.053 0.000 0.207 44 D C -0.957 175.307 176.300 -0.061 0.000 1.034 44 D CA 0.074 54.037 54.000 -0.060 0.000 0.861 44 D CB 0.170 40.934 40.800 -0.060 0.000 0.943 44 D HN 0.585 nan 8.370 nan 0.000 0.515 45 N N -1.570 117.091 118.700 -0.064 0.000 3.048 45 N HA 0.059 4.768 4.740 -0.053 0.000 0.262 45 N C 0.324 175.783 175.510 -0.085 0.000 1.340 45 N CA 0.627 53.638 53.050 -0.065 0.000 1.148 45 N CB -0.866 37.588 38.487 -0.055 0.000 0.994 45 N HN 0.277 nan 8.380 nan 0.000 0.507 46 G N -0.297 108.446 108.800 -0.095 0.000 2.308 46 G HA2 -0.215 3.713 3.960 -0.053 0.000 0.221 46 G HA3 -0.215 3.713 3.960 -0.053 0.000 0.221 46 G C 0.145 174.940 174.900 -0.176 0.000 1.032 46 G CA 0.784 45.801 45.100 -0.139 0.000 0.623 46 G HN 1.796 nan 8.290 nan 0.000 0.506 47 S N -0.579 115.041 115.700 -0.133 0.000 2.677 47 S HA 0.854 5.293 4.470 -0.053 0.000 0.304 47 S C -0.629 173.950 174.600 -0.035 0.000 1.108 47 S CA 0.475 58.613 58.200 -0.104 0.000 0.944 47 S CB 2.712 65.843 63.200 -0.115 0.000 1.127 47 S HN 0.789 nan 8.310 nan 0.000 0.511 48 T N 1.472 116.050 114.554 0.040 0.000 2.886 48 T HA 0.524 4.843 4.350 -0.053 0.000 0.292 48 T C -1.279 173.458 174.700 0.062 0.000 1.012 48 T CA -0.643 61.454 62.100 -0.005 0.000 0.982 48 T CB 1.529 70.377 68.868 -0.034 0.000 1.018 48 T HN 0.723 nan 8.240 nan 0.000 0.451 49 E N 1.311 121.468 120.200 -0.070 0.000 2.195 49 E HA 0.509 4.827 4.350 -0.053 0.000 0.271 49 E C -1.399 175.153 176.600 -0.081 0.000 0.923 49 E CA -0.796 55.653 56.400 0.082 0.000 0.790 49 E CB 1.733 31.479 29.700 0.076 0.000 1.155 49 E HN 0.510 nan 8.360 nan 0.000 0.402 50 Y N 0.576 120.957 120.300 0.134 0.000 2.409 50 Y HA 0.514 5.032 4.550 -0.055 0.000 0.343 50 Y C 0.834 176.826 175.900 0.154 0.000 0.973 50 Y CA -0.122 58.054 58.100 0.127 0.000 1.064 50 Y CB 2.042 40.573 38.460 0.119 0.000 1.207 50 Y HN 0.813 nan 8.280 nan 0.000 0.452 51 G N 1.380 110.333 108.800 0.255 0.000 2.698 51 G HA2 -0.304 3.625 3.960 -0.053 0.000 0.233 51 G HA3 -0.304 3.625 3.960 -0.053 0.000 0.233 51 G C 0.485 175.501 174.900 0.194 0.000 1.352 51 G CA -0.004 45.227 45.100 0.217 0.000 0.879 51 G HN 0.837 nan 8.290 nan 0.000 0.567 52 L N -0.902 120.425 121.223 0.175 0.000 2.051 52 L HA 0.067 4.375 4.340 -0.053 0.000 0.214 52 L C 2.500 179.383 176.870 0.022 0.000 1.076 52 L CA 3.046 57.924 54.840 0.064 0.000 0.758 52 L CB -0.642 41.409 42.059 -0.014 0.000 0.890 52 L HN 0.539 nan 8.230 nan 0.000 0.433 53 F N -0.993 119.092 119.950 0.226 0.000 2.789 53 F HA 0.127 4.611 4.527 -0.071 0.000 0.300 53 F C 0.929 177.033 175.800 0.506 0.000 1.132 53 F CA -0.091 58.151 58.000 0.404 0.000 1.404 53 F CB -0.007 39.203 39.000 0.350 0.000 1.114 53 F HN 0.060 nan 8.300 nan 0.000 0.584 54 Q N 0.978 121.050 119.800 0.453 0.000 2.453 54 Q HA -0.206 4.102 4.340 -0.053 0.000 0.330 54 Q C -0.376 175.855 176.000 0.385 0.000 1.417 54 Q CA 0.589 56.591 55.803 0.331 0.000 0.902 54 Q CB -1.971 26.895 28.738 0.214 0.000 1.154 54 Q HN 0.451 nan 8.270 nan 0.000 0.395 55 I N 0.630 121.445 120.570 0.407 0.000 2.452 55 I HA 0.060 4.199 4.170 -0.053 0.000 0.287 55 I C 1.102 177.469 176.117 0.417 0.000 1.079 55 I CA 0.107 61.611 61.300 0.339 0.000 1.387 55 I CB 1.109 39.246 38.000 0.229 0.000 1.404 55 I HN 0.129 nan 8.210 nan 0.000 0.522 56 S N 4.077 120.064 115.700 0.479 0.000 2.565 56 S HA 0.046 4.485 4.470 -0.053 0.000 0.276 56 S C 0.936 175.782 174.600 0.409 0.000 1.326 56 S CA -0.790 57.679 58.200 0.449 0.000 1.045 56 S CB 0.683 64.143 63.200 0.434 0.000 0.918 56 S HN 0.704 nan 8.310 nan 0.000 0.505 57 D N 3.658 124.266 120.400 0.347 0.000 2.349 57 D HA -0.056 4.553 4.640 -0.053 0.000 0.224 57 D C 1.544 178.017 176.300 0.288 0.000 1.029 57 D CA 0.242 54.412 54.000 0.284 0.000 0.879 57 D CB -0.185 40.804 40.800 0.316 0.000 0.906 57 D HN 0.582 nan 8.370 nan 0.000 0.528 58 R N -0.633 119.944 120.500 0.128 0.000 2.073 58 R HA -0.092 4.217 4.340 -0.053 0.000 0.234 58 R C 0.629 176.794 176.300 -0.224 0.000 1.134 58 R CA 1.333 57.350 56.100 -0.138 0.000 0.952 58 R CB -0.039 29.952 30.300 -0.514 0.000 0.850 58 R HN 0.197 nan 8.270 nan 0.000 0.433 59 F N -3.456 116.468 119.950 -0.044 0.000 2.856 59 F HA 0.209 4.704 4.527 -0.055 0.000 0.338 59 F C 0.970 176.398 175.800 -0.621 0.000 1.005 59 F CA -0.711 57.023 58.000 -0.443 0.000 1.155 59 F CB -0.192 38.277 39.000 -0.886 0.000 1.010 59 F HN -0.017 nan 8.300 nan 0.000 0.587 60 W N 0.132 121.550 121.300 0.197 0.000 2.640 60 W HA 0.269 4.906 4.660 -0.038 0.000 0.271 60 W C 0.845 177.379 176.519 0.024 0.000 1.218 60 W CA 0.197 57.588 57.345 0.078 0.000 1.382 60 W CB -0.310 29.160 29.460 0.017 0.000 1.067 60 W HN -0.034 nan 8.180 nan 0.000 0.590 61 c N -0.179 118.535 118.600 0.190 0.000 2.779 61 c HA 0.727 5.265 4.570 -0.053 0.000 0.314 61 c C -0.316 173.769 174.090 -0.008 0.000 1.231 61 c CA -1.685 54.676 56.329 0.054 0.000 1.652 61 c CB 1.306 43.812 42.510 -0.007 0.000 2.198 61 c HN 0.164 nan 8.230 nan 0.000 0.483 62 K N 1.820 122.184 120.400 -0.060 0.000 2.234 62 K HA 0.594 4.883 4.320 -0.053 0.000 0.277 62 K C 0.169 176.719 176.600 -0.084 0.000 1.038 62 K CA 0.178 56.417 56.287 -0.080 0.000 0.888 62 K CB 0.990 33.437 32.500 -0.090 0.000 1.091 62 K HN 1.064 nan 8.250 nan 0.000 0.467 63 S N 1.714 117.394 115.700 -0.034 0.000 2.739 63 S HA 0.201 4.639 4.470 -0.053 0.000 0.306 63 S C 1.009 175.630 174.600 0.035 0.000 1.115 63 S CA -0.279 57.921 58.200 0.000 0.000 0.985 63 S CB 1.466 64.734 63.200 0.113 0.000 1.133 63 S HN 0.683 nan 8.310 nan 0.000 0.541 64 S N 0.240 115.975 115.700 0.058 0.000 2.395 64 S HA -0.047 4.392 4.470 -0.053 0.000 0.225 64 S C 1.206 175.855 174.600 0.082 0.000 1.027 64 S CA 0.846 59.077 58.200 0.052 0.000 0.965 64 S CB -0.834 62.396 63.200 0.050 0.000 0.812 64 S HN 0.730 nan 8.310 nan 0.000 0.482 65 E N 0.706 120.979 120.200 0.122 0.000 2.204 65 E HA 0.179 4.498 4.350 -0.053 0.000 0.194 65 E C 0.003 176.739 176.600 0.226 0.000 0.989 65 E CA 0.545 57.028 56.400 0.139 0.000 0.824 65 E CB -0.128 29.651 29.700 0.131 0.000 0.756 65 E HN 0.613 nan 8.360 nan 0.000 0.477 66 F N -0.121 119.840 119.950 0.019 0.000 2.809 66 F HA 0.361 4.855 4.527 -0.054 0.000 0.369 66 F C -2.478 173.320 175.800 -0.003 0.000 1.225 66 F CA -3.020 54.982 58.000 0.004 0.000 1.201 66 F CB 1.580 40.580 39.000 -0.001 0.000 1.527 66 F HN -0.129 nan 8.300 nan 0.000 0.565 67 P HA -0.086 nan 4.420 nan 0.000 0.222 67 P C 1.039 178.141 177.300 -0.330 0.000 1.153 67 P CA 0.961 63.950 63.100 -0.185 0.000 0.798 67 P CB 0.211 31.863 31.700 -0.080 0.000 0.796 68 E N 0.117 120.031 120.200 -0.477 0.000 2.485 68 E HA 0.014 4.332 4.350 -0.053 0.000 0.194 68 E C 0.205 176.390 176.600 -0.693 0.000 1.098 68 E CA -0.240 55.889 56.400 -0.451 0.000 0.878 68 E CB -0.204 29.342 29.700 -0.256 0.000 0.939 68 E HN 0.015 nan 8.360 nan 0.000 0.503 69 S N 0.320 115.433 115.700 -0.978 0.000 2.566 69 S HA -0.084 4.354 4.470 -0.053 0.000 0.280 69 S C 1.074 175.505 174.600 -0.281 0.000 1.343 69 S CA -0.197 57.571 58.200 -0.720 0.000 1.036 69 S CB 1.136 64.076 63.200 -0.434 0.000 0.866 69 S HN 0.311 nan 8.310 nan 0.000 0.526 70 E N 3.092 123.221 120.200 -0.118 0.000 2.160 70 E HA -0.226 4.092 4.350 -0.053 0.000 0.195 70 E C 0.838 177.376 176.600 -0.104 0.000 0.991 70 E CA 1.377 57.728 56.400 -0.081 0.000 0.810 70 E CB -0.384 29.293 29.700 -0.038 0.000 0.742 70 E HN 0.884 nan 8.360 nan 0.000 0.466 71 N N -0.487 118.158 118.700 -0.092 0.000 2.714 71 N HA -0.242 4.466 4.740 -0.053 0.000 0.252 71 N C 0.412 175.896 175.510 -0.042 0.000 1.014 71 N CA 0.259 53.275 53.050 -0.057 0.000 0.735 71 N CB -0.909 37.535 38.487 -0.072 0.000 0.924 71 N HN 0.247 nan 8.380 nan 0.000 0.540 72 I N -0.778 119.745 120.570 -0.078 0.000 2.315 72 I HA -0.339 3.800 4.170 -0.053 0.000 0.251 72 I C 2.114 178.276 176.117 0.074 0.000 1.125 72 I CA 1.251 62.520 61.300 -0.051 0.000 1.392 72 I CB -0.332 37.548 38.000 -0.201 0.000 1.065 72 I HN 0.537 nan 8.210 nan 0.000 0.424 73 c N 0.983 119.668 118.600 0.142 0.000 2.522 73 c HA 0.207 4.745 4.570 -0.053 0.000 0.271 73 c C 1.729 175.843 174.090 0.041 0.000 1.425 73 c CA 0.428 56.826 56.329 0.115 0.000 1.751 73 c CB -1.494 41.097 42.510 0.135 0.000 1.775 73 c HN 0.775 nan 8.230 nan 0.000 0.557 74 G N 1.464 110.275 108.800 0.019 0.000 2.350 74 G HA2 -0.251 3.678 3.960 -0.053 0.000 0.298 74 G HA3 -0.251 3.678 3.960 -0.053 0.000 0.298 74 G C -0.372 174.520 174.900 -0.013 0.000 1.037 74 G CA 0.678 45.773 45.100 -0.007 0.000 1.074 74 G HN 0.654 nan 8.290 nan 0.000 0.511 75 I N -0.999 119.562 120.570 -0.015 0.000 2.908 75 I HA 0.594 4.733 4.170 -0.053 0.000 0.300 75 I C 0.157 176.247 176.117 -0.045 0.000 1.385 75 I CA -0.718 60.566 61.300 -0.027 0.000 1.004 75 I CB 1.934 39.922 38.000 -0.020 0.000 1.309 75 I HN 0.301 nan 8.210 nan 0.000 0.449 76 S N 3.632 119.299 115.700 -0.056 0.000 2.564 76 S HA 0.123 4.561 4.470 -0.053 0.000 0.278 76 S C 1.027 175.548 174.600 -0.132 0.000 1.333 76 S CA -0.434 57.716 58.200 -0.083 0.000 1.048 76 S CB 0.861 64.025 63.200 -0.061 0.000 0.900 76 S HN 0.757 nan 8.310 nan 0.000 0.505 77 c N 3.313 121.765 118.600 -0.246 0.000 2.419 77 c HA -0.010 4.529 4.570 -0.053 0.000 0.283 77 c C 2.079 175.960 174.090 -0.349 0.000 1.373 77 c CA 0.148 56.186 56.329 -0.486 0.000 1.781 77 c CB -1.313 40.499 42.510 -1.163 0.000 1.886 77 c HN 0.843 nan 8.230 nan 0.000 0.520 78 D N 1.000 121.296 120.400 -0.174 0.000 2.218 78 D HA -0.091 4.518 4.640 -0.053 0.000 0.204 78 D C 2.029 178.330 176.300 0.000 0.000 0.976 78 D CA 0.930 54.911 54.000 -0.030 0.000 0.853 78 D CB -0.344 40.456 40.800 -0.000 0.000 0.939 78 D HN 0.421 nan 8.370 nan 0.000 0.481 79 K N 0.332 120.718 120.400 -0.024 0.000 2.504 79 K HA 0.040 4.329 4.320 -0.053 0.000 0.195 79 K C 1.604 178.218 176.600 0.023 0.000 1.036 79 K CA 0.125 56.411 56.287 -0.002 0.000 0.984 79 K CB 0.100 32.591 32.500 -0.016 0.000 0.788 79 K HN 0.301 nan 8.250 nan 0.000 0.488 80 L N 0.252 121.496 121.223 0.036 0.000 2.667 80 L HA 0.161 4.470 4.340 -0.053 0.000 0.232 80 L C 1.011 177.972 176.870 0.153 0.000 1.138 80 L CA 0.068 54.967 54.840 0.098 0.000 0.921 80 L CB 0.128 42.257 42.059 0.117 0.000 1.180 80 L HN -0.053 nan 8.230 nan 0.000 0.487 81 L N 0.181 121.483 121.223 0.132 0.000 3.017 81 L HA 0.218 4.526 4.340 -0.053 0.000 0.255 81 L C -0.308 176.618 176.870 0.093 0.000 1.247 81 L CA -0.355 54.568 54.840 0.138 0.000 1.038 81 L CB -0.223 41.935 42.059 0.165 0.000 1.380 81 L HN 0.224 nan 8.230 nan 0.000 0.548 82 D N -3.466 116.980 120.400 0.076 0.000 2.621 82 D HA 0.206 4.814 4.640 -0.053 0.000 0.255 82 D C 0.048 176.379 176.300 0.053 0.000 1.122 82 D CA -0.679 53.355 54.000 0.056 0.000 1.096 82 D CB 0.710 41.535 40.800 0.041 0.000 1.282 82 D HN -0.245 nan 8.370 nan 0.000 0.619 83 D N -0.984 119.440 120.400 0.040 0.000 2.319 83 D HA 0.074 4.683 4.640 -0.053 0.000 0.230 83 D C -0.510 175.804 176.300 0.023 0.000 1.094 83 D CA 0.210 54.230 54.000 0.033 0.000 0.856 83 D CB 0.013 40.830 40.800 0.028 0.000 0.915 83 D HN 0.399 nan 8.370 nan 0.000 0.517 84 E N 0.723 120.937 120.200 0.022 0.000 2.063 84 E HA 0.134 4.453 4.350 -0.053 0.000 0.265 84 E C 0.424 177.030 176.600 0.011 0.000 0.919 84 E CA -0.392 56.013 56.400 0.008 0.000 0.756 84 E CB 1.297 30.999 29.700 0.003 0.000 1.120 84 E HN -0.136 nan 8.360 nan 0.000 0.414 85 L N 2.598 123.825 121.223 0.006 0.000 2.554 85 L HA 0.008 4.316 4.340 -0.053 0.000 0.226 85 L C 0.890 177.743 176.870 -0.030 0.000 1.137 85 L CA 1.076 55.927 54.840 0.018 0.000 0.863 85 L CB -0.594 41.485 42.059 0.032 0.000 0.985 85 L HN 0.460 nan 8.230 nan 0.000 0.451 86 D N 0.121 120.492 120.400 -0.049 0.000 2.104 86 D HA -0.223 4.386 4.640 -0.053 0.000 0.194 86 D C 1.683 177.928 176.300 -0.092 0.000 0.994 86 D CA 1.641 55.594 54.000 -0.078 0.000 0.830 86 D CB -0.001 40.760 40.800 -0.066 0.000 0.959 86 D HN 0.448 nan 8.370 nan 0.000 0.452 87 D N 0.236 120.596 120.400 -0.066 0.000 2.183 87 D HA -0.131 4.478 4.640 -0.053 0.000 0.203 87 D C 1.140 177.380 176.300 -0.101 0.000 0.969 87 D CA 0.849 54.806 54.000 -0.072 0.000 0.842 87 D CB -0.607 40.167 40.800 -0.044 0.000 0.957 87 D HN 0.142 nan 8.370 nan 0.000 0.484 88 D N 0.630 120.977 120.400 -0.089 0.000 2.097 88 D HA -0.077 4.531 4.640 -0.053 0.000 0.195 88 D C 2.151 178.191 176.300 -0.434 0.000 0.989 88 D CA 0.852 54.770 54.000 -0.137 0.000 0.827 88 D CB -0.261 40.575 40.800 0.061 0.000 0.966 88 D HN 0.283 nan 8.370 nan 0.000 0.456 89 I N 0.906 121.235 120.570 -0.402 0.000 2.226 89 I HA -0.255 3.884 4.170 -0.053 0.000 0.245 89 I C 2.398 178.264 176.117 -0.418 0.000 1.100 89 I CA 1.005 61.979 61.300 -0.544 0.000 1.374 89 I CB -0.268 37.540 38.000 -0.320 0.000 1.057 89 I HN -0.030 nan 8.210 nan 0.000 0.413 90 A N -0.366 122.293 122.820 -0.270 0.000 1.940 90 A HA -0.296 3.993 4.320 -0.053 0.000 0.219 90 A C 2.519 179.995 177.584 -0.180 0.000 1.176 90 A CA 2.017 53.934 52.037 -0.201 0.000 0.631 90 A CB -1.315 17.606 19.000 -0.132 0.000 0.814 90 A HN 0.623 nan 8.150 nan 0.000 0.446 91 c N -0.971 117.514 118.600 -0.193 0.000 2.466 91 c HA 0.190 4.729 4.570 -0.053 0.000 0.278 91 c C 3.184 177.142 174.090 -0.221 0.000 1.288 91 c CA 1.037 57.280 56.329 -0.144 0.000 1.722 91 c CB -1.290 41.159 42.510 -0.101 0.000 2.017 91 c HN 0.683 nan 8.230 nan 0.000 0.488 92 A N 0.357 122.957 122.820 -0.367 0.000 1.908 92 A HA -0.209 4.080 4.320 -0.053 0.000 0.218 92 A C 2.187 179.713 177.584 -0.097 0.000 1.181 92 A CA 1.981 53.844 52.037 -0.289 0.000 0.627 92 A CB -0.626 17.824 19.000 -0.917 0.000 0.818 92 A HN 0.757 nan 8.150 nan 0.000 0.445 93 K N -0.233 120.073 120.400 -0.156 0.000 2.103 93 K HA -0.145 4.144 4.320 -0.053 0.000 0.207 93 K C 2.080 178.753 176.600 0.121 0.000 1.048 93 K CA 1.685 57.991 56.287 0.031 0.000 0.930 93 K CB -0.145 32.240 32.500 -0.192 0.000 0.716 93 K HN 0.450 nan 8.250 nan 0.000 0.444 94 K N 0.566 120.974 120.400 0.013 0.000 2.057 94 K HA -0.087 4.201 4.320 -0.053 0.000 0.206 94 K C 2.089 178.689 176.600 -0.000 0.000 1.050 94 K CA 1.190 57.514 56.287 0.062 0.000 0.935 94 K CB -0.115 32.447 32.500 0.104 0.000 0.715 94 K HN 0.112 nan 8.250 nan 0.000 0.439 95 I N 1.190 121.594 120.570 -0.276 0.000 2.226 95 I HA -0.293 3.845 4.170 -0.053 0.000 0.245 95 I C 2.307 178.343 176.117 -0.135 0.000 1.100 95 I CA 1.132 62.037 61.300 -0.658 0.000 1.374 95 I CB -0.171 37.129 38.000 -1.168 0.000 1.057 95 I HN 0.152 nan 8.210 nan 0.000 0.413 96 L N 0.332 121.624 121.223 0.115 0.000 2.046 96 L HA -0.212 4.097 4.340 -0.053 0.000 0.208 96 L C 2.732 179.644 176.870 0.069 0.000 1.077 96 L CA 1.432 56.387 54.840 0.192 0.000 0.747 96 L CB -0.460 41.756 42.059 0.262 0.000 0.896 96 L HN 0.258 nan 8.230 nan 0.000 0.432 97 A N -0.499 122.373 122.820 0.088 0.000 2.014 97 A HA -0.097 4.192 4.320 -0.053 0.000 0.218 97 A C 2.059 179.680 177.584 0.061 0.000 1.163 97 A CA 1.206 53.274 52.037 0.052 0.000 0.652 97 A CB -0.310 18.768 19.000 0.130 0.000 0.808 97 A HN 0.400 nan 8.150 nan 0.000 0.449 98 I N -1.724 118.905 120.570 0.097 0.000 2.512 98 I HA -0.001 4.137 4.170 -0.053 0.000 0.247 98 I C 2.371 178.561 176.117 0.122 0.000 1.094 98 I CA 1.309 62.686 61.300 0.128 0.000 1.427 98 I CB 0.025 38.170 38.000 0.242 0.000 1.149 98 I HN 0.251 nan 8.210 nan 0.000 0.438 99 K N 0.443 120.920 120.400 0.129 0.000 2.244 99 K HA 0.267 4.555 4.320 -0.053 0.000 0.200 99 K C 0.680 177.340 176.600 0.099 0.000 1.052 99 K CA 0.870 57.235 56.287 0.130 0.000 0.980 99 K CB 0.584 33.191 32.500 0.178 0.000 0.838 99 K HN 0.352 nan 8.250 nan 0.000 0.481 100 G N 0.711 109.567 108.800 0.093 0.000 2.592 100 G HA2 -0.225 3.703 3.960 -0.053 0.000 0.684 100 G HA3 -0.225 3.703 3.960 -0.053 0.000 0.684 100 G C 0.122 175.131 174.900 0.181 0.000 1.291 100 G CA -0.265 44.891 45.100 0.094 0.000 0.891 100 G HN 0.140 nan 8.290 nan 0.000 0.544 101 I N 0.280 120.907 120.570 0.096 0.000 2.530 101 I HA -0.027 4.112 4.170 -0.053 0.000 0.257 101 I C 2.013 178.245 176.117 0.191 0.000 1.179 101 I CA 2.240 63.586 61.300 0.077 0.000 1.440 101 I CB -0.187 37.543 38.000 -0.451 0.000 1.087 101 I HN 0.496 nan 8.210 nan 0.000 0.440 102 D N -0.816 119.670 120.400 0.142 0.000 2.351 102 D HA -0.249 4.360 4.640 -0.053 0.000 0.216 102 D C 1.813 178.191 176.300 0.129 0.000 0.968 102 D CA 0.848 54.932 54.000 0.141 0.000 0.899 102 D CB -0.311 40.553 40.800 0.106 0.000 0.907 102 D HN 0.536 nan 8.370 nan 0.000 0.514 103 Y N 0.192 120.487 120.300 -0.009 0.000 2.224 103 Y HA -0.148 4.365 4.550 -0.061 0.000 0.289 103 Y C 0.587 176.319 175.900 -0.279 0.000 1.146 103 Y CA 0.928 58.886 58.100 -0.238 0.000 1.182 103 Y CB -0.021 38.065 38.460 -0.624 0.000 0.983 103 Y HN -0.055 nan 8.280 nan 0.000 0.524 104 W N 3.291 124.634 121.300 0.072 0.000 2.365 104 W HA 0.162 4.821 4.660 -0.001 0.000 0.371 104 W C 0.828 177.342 176.519 -0.008 0.000 1.006 104 W CA -0.576 56.774 57.345 0.008 0.000 1.528 104 W CB 0.425 29.935 29.460 0.082 0.000 1.497 104 W HN 0.210 nan 8.180 nan 0.000 0.367 105 K N 1.930 122.352 120.400 0.037 0.000 2.281 105 K HA -0.142 4.146 4.320 -0.053 0.000 0.203 105 K C 1.995 178.636 176.600 0.069 0.000 1.046 105 K CA 1.192 57.501 56.287 0.037 0.000 0.938 105 K CB 0.183 32.661 32.500 -0.036 0.000 0.737 105 K HN 0.350 nan 8.250 nan 0.000 0.458 106 A N 0.384 123.267 122.820 0.106 0.000 2.119 106 A HA -0.144 4.144 4.320 -0.053 0.000 0.217 106 A C 1.801 179.420 177.584 0.058 0.000 1.153 106 A CA 0.605 52.678 52.037 0.060 0.000 0.692 106 A CB -0.453 18.607 19.000 0.098 0.000 0.799 106 A HN 0.364 nan 8.150 nan 0.000 0.458 107 Y N 0.864 121.158 120.300 -0.011 0.000 2.030 107 Y HA -0.273 4.200 4.550 -0.129 0.000 0.274 107 Y C 2.334 178.197 175.900 -0.061 0.000 1.153 107 Y CA 2.448 60.508 58.100 -0.066 0.000 1.115 107 Y CB -0.382 38.036 38.460 -0.070 0.000 0.969 107 Y HN 0.272 nan 8.280 nan 0.000 0.488 108 K N -0.217 120.118 120.400 -0.107 0.000 1.991 108 K HA -0.157 4.131 4.320 -0.053 0.000 0.212 108 K C -0.509 175.985 176.600 -0.176 0.000 1.049 108 K CA 1.829 57.999 56.287 -0.195 0.000 0.932 108 K CB -1.186 31.295 32.500 -0.032 0.000 0.717 108 K HN 0.326 nan 8.250 nan 0.000 0.441 109 P HA -0.117 nan 4.420 nan 0.000 0.219 109 P C 0.990 178.211 177.300 -0.132 0.000 1.150 109 P CA 1.373 64.409 63.100 -0.107 0.000 0.814 109 P CB 0.131 31.782 31.700 -0.081 0.000 0.787 110 M N -1.890 117.608 119.600 -0.170 0.000 2.367 110 M HA 0.135 4.583 4.480 -0.053 0.000 0.256 110 M C 0.812 177.061 176.300 -0.085 0.000 1.091 110 M CA 0.357 55.546 55.300 -0.184 0.000 1.049 110 M CB -0.676 31.640 32.600 -0.474 0.000 1.406 110 M HN -0.048 nan 8.290 nan 0.000 0.498 111 c N -0.024 118.473 118.600 -0.171 0.000 2.859 111 c HA 0.351 4.889 4.570 -0.053 0.000 0.256 111 c C 1.821 175.740 174.090 -0.286 0.000 1.660 111 c CA -0.307 55.914 56.329 -0.180 0.000 1.755 111 c CB -0.953 41.431 42.510 -0.211 0.000 3.127 111 c HN 0.377 nan 8.230 nan 0.000 0.494 112 S N 1.349 116.909 115.700 -0.232 0.000 2.517 112 S HA 0.072 4.511 4.470 -0.053 0.000 0.214 112 S C 0.592 175.139 174.600 -0.089 0.000 0.991 112 S CA 0.181 58.250 58.200 -0.218 0.000 0.906 112 S CB 0.144 63.223 63.200 -0.202 0.000 0.789 112 S HN 0.918 nan 8.310 nan 0.000 0.513 113 E N -0.101 120.082 120.200 -0.029 0.000 2.458 113 E HA 0.532 4.850 4.350 -0.053 0.000 0.278 113 E C -1.293 175.352 176.600 0.075 0.000 1.004 113 E CA -1.246 55.163 56.400 0.016 0.000 0.823 113 E CB 0.568 30.270 29.700 0.004 0.000 1.396 113 E HN -0.135 nan 8.360 nan 0.000 0.463 114 K N 0.802 121.242 120.400 0.065 0.000 3.278 114 K HA -0.202 4.087 4.320 -0.053 0.000 0.270 114 K C 0.469 177.165 176.600 0.159 0.000 0.955 114 K CA 0.506 56.837 56.287 0.073 0.000 0.723 114 K CB -1.621 30.909 32.500 0.051 0.000 1.382 114 K HN 0.545 nan 8.250 nan 0.000 0.461 115 L N -0.175 121.155 121.223 0.178 0.000 2.341 115 L HA -0.087 4.221 4.340 -0.053 0.000 0.214 115 L C 2.344 179.370 176.870 0.259 0.000 1.115 115 L CA 0.625 55.653 54.840 0.313 0.000 0.820 115 L CB -0.149 42.029 42.059 0.199 0.000 0.944 115 L HN 0.254 nan 8.230 nan 0.000 0.452 116 E N 1.064 121.331 120.200 0.111 0.000 2.204 116 E HA -0.255 4.064 4.350 -0.053 0.000 0.195 116 E C 2.135 178.729 176.600 -0.010 0.000 0.990 116 E CA 1.193 57.628 56.400 0.058 0.000 0.821 116 E CB -0.044 29.669 29.700 0.023 0.000 0.750 116 E HN 0.615 nan 8.360 nan 0.000 0.477 117 Q N -1.285 118.433 119.800 -0.136 0.000 2.291 117 Q HA -0.162 4.146 4.340 -0.053 0.000 0.206 117 Q C 1.291 177.064 176.000 -0.378 0.000 0.976 117 Q CA 1.390 56.994 55.803 -0.331 0.000 0.875 117 Q CB -0.701 27.702 28.738 -0.559 0.000 0.927 117 Q HN 0.390 nan 8.270 nan 0.000 0.450 118 W N 1.613 122.927 121.300 0.023 0.000 3.180 118 W HA 0.210 4.856 4.660 -0.024 0.000 0.254 118 W C 0.737 177.284 176.519 0.046 0.000 1.318 118 W CA -0.790 56.582 57.345 0.045 0.000 1.608 118 W CB 0.329 29.834 29.460 0.075 0.000 1.124 118 W HN 0.013 nan 8.180 nan 0.000 0.694 119 R N 1.178 121.781 120.500 0.172 0.000 2.543 119 R HA 0.222 4.530 4.340 -0.053 0.000 0.277 119 R C -0.528 175.823 176.300 0.086 0.000 1.074 119 R CA -0.137 56.037 56.100 0.123 0.000 1.076 119 R CB 0.510 30.855 30.300 0.075 0.000 0.993 119 R HN 0.043 nan 8.270 nan 0.000 0.459 120 c N 4.981 123.630 118.600 0.081 0.000 2.298 120 c HA 0.389 4.928 4.570 -0.053 0.000 0.323 120 c C 0.546 174.657 174.090 0.035 0.000 1.284 120 c CA -0.574 55.787 56.329 0.053 0.000 1.577 120 c CB 0.790 43.333 42.510 0.055 0.000 2.249 120 c HN 0.948 nan 8.230 nan 0.000 0.497 121 E N 2.449 122.660 120.200 0.018 0.000 2.474 121 E HA 0.020 4.338 4.350 -0.053 0.000 0.195 121 E C 0.196 176.796 176.600 -0.000 0.000 1.039 121 E CA 0.072 56.478 56.400 0.010 0.000 0.881 121 E CB 0.267 29.969 29.700 0.003 0.000 0.970 121 E HN 0.649 nan 8.360 nan 0.000 0.486 122 K N 2.824 123.222 120.400 -0.002 0.000 2.219 122 K HA 0.193 4.481 4.320 -0.053 0.000 0.280 122 K C -2.367 174.213 176.600 -0.033 0.000 1.104 122 K CA -1.360 54.916 56.287 -0.018 0.000 0.925 122 K CB 0.543 33.034 32.500 -0.016 0.000 1.261 122 K HN -0.176 nan 8.250 nan 0.000 0.445 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.059 63.100 -0.068 0.000 0.800 123 P CB 0.000 31.677 31.700 -0.038 0.000 0.726