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 1oqm_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 0.000 174.732 174.700 0.053 0.000 1.109 1 T CA 0.000 62.126 62.100 0.043 0.000 1.349 1 T CB 0.000 68.891 68.868 0.037 0.000 0.612 2 E N 3.732 123.966 120.200 0.058 0.000 2.052 2 E HA 0.465 4.772 4.350 -0.071 0.000 0.283 2 E C -0.394 176.260 176.600 0.088 0.000 1.071 2 E CA -0.454 55.997 56.400 0.084 0.000 0.851 2 E CB 0.361 30.109 29.700 0.080 0.000 1.066 2 E HN 0.436 nan 8.360 nan 0.000 0.396 3 L N 2.840 124.121 121.223 0.096 0.000 2.469 3 L HA 0.412 4.709 4.340 -0.071 0.000 0.253 3 L C 0.922 177.810 176.870 0.031 0.000 1.143 3 L CA -0.842 54.016 54.840 0.029 0.000 0.804 3 L CB 1.103 43.136 42.059 -0.044 0.000 1.214 3 L HN 0.573 nan 8.230 nan 0.000 0.476 4 T N -3.602 110.910 114.554 -0.071 0.000 2.944 4 T HA 0.214 4.522 4.350 -0.071 0.000 0.284 4 T C 0.713 175.200 174.700 -0.354 0.000 1.010 4 T CA -0.841 61.213 62.100 -0.076 0.000 1.025 4 T CB 1.807 70.650 68.868 -0.042 0.000 1.079 4 T HN 0.630 nan 8.240 nan 0.000 0.516 5 K N -0.313 119.930 120.400 -0.262 0.000 2.074 5 K HA -0.147 4.131 4.320 -0.071 0.000 0.209 5 K C 2.006 178.428 176.600 -0.298 0.000 1.048 5 K CA 1.724 57.804 56.287 -0.345 0.000 0.926 5 K CB -0.572 31.975 32.500 0.078 0.000 0.713 5 K HN 0.721 nan 8.250 nan 0.000 0.444 6 c N 0.935 119.395 118.600 -0.232 0.000 2.435 6 c HA 0.024 4.551 4.570 -0.071 0.000 0.279 6 c C 2.548 176.416 174.090 -0.371 0.000 1.321 6 c CA 0.299 56.425 56.329 -0.339 0.000 1.752 6 c CB -0.486 41.855 42.510 -0.282 0.000 1.959 6 c HN 0.464 nan 8.230 nan 0.000 0.500 7 K N 0.978 121.248 120.400 -0.217 0.000 2.026 7 K HA -0.064 4.213 4.320 -0.071 0.000 0.208 7 K C 1.962 178.480 176.600 -0.138 0.000 1.048 7 K CA 1.186 57.405 56.287 -0.114 0.000 0.929 7 K CB -0.755 31.696 32.500 -0.082 0.000 0.713 7 K HN 0.355 nan 8.250 nan 0.000 0.439 8 V N 1.103 120.864 119.914 -0.254 0.000 2.261 8 V HA -0.234 3.843 4.120 -0.071 0.000 0.246 8 V C 2.263 178.265 176.094 -0.154 0.000 1.047 8 V CA 2.079 64.235 62.300 -0.241 0.000 1.015 8 V CB -0.603 30.962 31.823 -0.429 0.000 0.642 8 V HN 0.264 nan 8.190 nan 0.000 0.446 9 S N -1.194 114.401 115.700 -0.176 0.000 2.387 9 S HA -0.270 4.157 4.470 -0.071 0.000 0.230 9 S C 1.761 176.356 174.600 -0.009 0.000 1.035 9 S CA 1.874 60.017 58.200 -0.095 0.000 1.014 9 S CB -0.520 62.600 63.200 -0.133 0.000 0.836 9 S HN 0.755 nan 8.310 nan 0.000 0.466 10 H N 0.268 119.314 119.070 -0.041 0.000 2.470 10 H HA 0.184 4.697 4.556 -0.071 0.000 0.289 10 H C 2.292 177.598 175.328 -0.036 0.000 1.033 10 H CA 0.640 56.670 56.048 -0.031 0.000 1.331 10 H CB 0.000 29.744 29.762 -0.030 0.000 1.414 10 H HN 0.448 nan 8.280 nan 0.000 0.545 11 A N 1.271 124.134 122.820 0.073 0.000 2.072 11 A HA 0.013 4.290 4.320 -0.071 0.000 0.216 11 A C 1.830 179.410 177.584 -0.007 0.000 1.156 11 A CA 0.494 52.544 52.037 0.021 0.000 0.701 11 A CB -0.387 18.614 19.000 0.002 0.000 0.816 11 A HN 0.524 nan 8.150 nan 0.000 0.458 12 I N -4.571 115.986 120.570 -0.022 0.000 3.850 12 I HA 0.246 4.373 4.170 -0.071 0.000 0.333 12 I C 0.718 176.802 176.117 -0.055 0.000 1.511 12 I CA -0.311 60.951 61.300 -0.063 0.000 1.199 12 I CB 0.241 38.172 38.000 -0.115 0.000 1.217 12 I HN -0.170 nan 8.210 nan 0.000 0.423 13 K N 1.386 121.777 120.400 -0.015 0.000 2.097 13 K HA -0.197 4.081 4.320 -0.071 0.000 0.206 13 K C 1.295 177.885 176.600 -0.016 0.000 1.049 13 K CA 1.618 57.908 56.287 0.005 0.000 0.933 13 K CB -0.429 32.083 32.500 0.019 0.000 0.717 13 K HN 0.505 nan 8.250 nan 0.000 0.442 14 D N 0.644 121.013 120.400 -0.052 0.000 2.351 14 D HA -0.082 4.516 4.640 -0.071 0.000 0.216 14 D C 1.451 177.686 176.300 -0.108 0.000 0.968 14 D CA 0.382 54.338 54.000 -0.075 0.000 0.899 14 D CB 0.053 40.788 40.800 -0.107 0.000 0.907 14 D HN 0.168 nan 8.370 nan 0.000 0.514 15 I N -0.481 120.016 120.570 -0.123 0.000 3.941 15 I HA 0.007 4.134 4.170 -0.071 0.000 0.321 15 I C 0.023 176.182 176.117 0.070 0.000 1.284 15 I CA -0.180 61.038 61.300 -0.138 0.000 1.226 15 I CB 0.234 38.009 38.000 -0.374 0.000 1.045 15 I HN -0.126 nan 8.210 nan 0.000 0.420 16 D N 0.957 121.402 120.400 0.075 0.000 2.434 16 D HA 0.149 4.746 4.640 -0.071 0.000 0.252 16 D C 1.210 177.608 176.300 0.163 0.000 1.185 16 D CA 1.470 55.556 54.000 0.142 0.000 0.886 16 D CB 0.599 41.459 40.800 0.100 0.000 1.148 16 D HN 0.458 nan 8.370 nan 0.000 0.483 17 G N 3.399 112.311 108.800 0.187 0.000 2.234 17 G HA2 -0.354 3.564 3.960 -0.071 0.000 0.260 17 G HA3 -0.354 3.564 3.960 -0.071 0.000 0.260 17 G C 0.371 175.369 174.900 0.165 0.000 0.987 17 G CA 0.411 45.598 45.100 0.145 0.000 0.625 17 G HN 0.630 nan 8.290 nan 0.000 0.532 18 Y N 1.491 121.843 120.300 0.087 0.000 2.729 18 Y HA 0.328 4.823 4.550 -0.092 0.000 0.331 18 Y C 1.354 177.304 175.900 0.084 0.000 1.208 18 Y CA 1.402 59.545 58.100 0.071 0.000 1.521 18 Y CB 0.472 38.966 38.460 0.056 0.000 1.233 18 Y HN 0.448 nan 8.280 nan 0.000 0.539 19 Q N 4.073 123.648 119.800 -0.375 0.000 2.452 19 Q HA -0.231 4.067 4.340 -0.071 0.000 0.248 19 Q C 0.931 176.882 176.000 -0.081 0.000 0.874 19 Q CA 1.732 57.383 55.803 -0.254 0.000 1.208 19 Q CB -1.540 27.093 28.738 -0.175 0.000 1.569 19 Q HN 1.471 nan 8.270 nan 0.000 0.579 20 G N -1.785 106.996 108.800 -0.032 0.000 2.179 20 G HA2 -0.281 3.637 3.960 -0.071 0.000 0.260 20 G HA3 -0.281 3.637 3.960 -0.071 0.000 0.260 20 G C 0.014 174.924 174.900 0.016 0.000 0.977 20 G CA 0.043 45.142 45.100 -0.001 0.000 0.641 20 G HN 0.395 nan 8.290 nan 0.000 0.533 21 I N 2.544 123.134 120.570 0.033 0.000 2.352 21 I HA 0.439 4.566 4.170 -0.071 0.000 0.290 21 I C 1.260 177.449 176.117 0.121 0.000 1.036 21 I CA -0.471 60.818 61.300 -0.019 0.000 1.336 21 I CB 0.641 38.536 38.000 -0.175 0.000 1.407 21 I HN 0.399 nan 8.210 nan 0.000 0.497 22 S N 6.376 122.126 115.700 0.084 0.000 2.681 22 S HA 0.451 4.878 4.470 -0.071 0.000 0.270 22 S C 1.185 175.917 174.600 0.219 0.000 1.209 22 S CA -0.718 57.568 58.200 0.144 0.000 0.988 22 S CB 1.317 64.578 63.200 0.102 0.000 1.006 22 S HN 0.540 nan 8.310 nan 0.000 0.558 23 L N 0.013 121.359 121.223 0.205 0.000 2.093 23 L HA -0.079 4.219 4.340 -0.071 0.000 0.208 23 L C 2.185 179.170 176.870 0.192 0.000 1.085 23 L CA 0.810 55.779 54.840 0.215 0.000 0.755 23 L CB -0.702 41.445 42.059 0.146 0.000 0.904 23 L HN 0.585 nan 8.230 nan 0.000 0.435 24 L N -0.292 121.026 121.223 0.159 0.000 2.056 24 L HA -0.189 4.109 4.340 -0.071 0.000 0.207 24 L C 2.453 179.369 176.870 0.077 0.000 1.078 24 L CA 1.643 56.591 54.840 0.181 0.000 0.749 24 L CB -0.702 41.469 42.059 0.188 0.000 0.901 24 L HN 0.201 nan 8.230 nan 0.000 0.433 25 E N -1.685 118.530 120.200 0.026 0.000 2.077 25 E HA -0.256 4.052 4.350 -0.071 0.000 0.193 25 E C 2.172 178.657 176.600 -0.192 0.000 0.989 25 E CA 1.554 57.898 56.400 -0.094 0.000 0.800 25 E CB -0.281 29.383 29.700 -0.060 0.000 0.746 25 E HN 0.489 nan 8.360 nan 0.000 0.452 26 W N 0.756 122.011 121.300 -0.075 0.000 2.381 26 W HA -0.126 4.572 4.660 0.064 0.000 0.301 26 W C 2.597 179.036 176.519 -0.132 0.000 1.205 26 W CA 0.925 58.190 57.345 -0.133 0.000 1.285 26 W CB -0.176 29.222 29.460 -0.104 0.000 1.133 26 W HN 0.085 nan 8.180 nan 0.000 0.521 27 A N -0.705 122.214 122.820 0.165 0.000 1.908 27 A HA -0.308 3.970 4.320 -0.071 0.000 0.218 27 A C 1.915 179.446 177.584 -0.089 0.000 1.181 27 A CA 1.871 54.024 52.037 0.193 0.000 0.627 27 A CB -1.553 17.633 19.000 0.310 0.000 0.818 27 A HN 0.479 nan 8.150 nan 0.000 0.445 28 c N -1.240 116.948 118.600 -0.687 0.000 2.453 28 c HA -0.015 4.513 4.570 -0.071 0.000 0.277 28 c C 2.679 176.436 174.090 -0.554 0.000 1.262 28 c CA 1.237 56.625 56.329 -1.568 0.000 1.718 28 c CB -1.361 40.193 42.510 -1.594 0.000 2.031 28 c HN 0.404 nan 8.230 nan 0.000 0.480 29 V N 1.388 121.139 119.914 -0.272 0.000 2.295 29 V HA -0.209 3.869 4.120 -0.071 0.000 0.246 29 V C 2.494 178.589 176.094 0.001 0.000 1.049 29 V CA 2.329 64.575 62.300 -0.090 0.000 1.024 29 V CB -0.673 31.003 31.823 -0.245 0.000 0.648 29 V HN 0.604 nan 8.190 nan 0.000 0.447 30 L N -1.322 119.922 121.223 0.035 0.000 2.131 30 L HA -0.174 4.123 4.340 -0.071 0.000 0.210 30 L C 2.357 179.166 176.870 -0.101 0.000 1.092 30 L CA 1.614 56.484 54.840 0.050 0.000 0.759 30 L CB -0.616 41.512 42.059 0.114 0.000 0.903 30 L HN 0.374 nan 8.230 nan 0.000 0.435 31 F N 0.443 120.153 119.950 -0.401 0.000 2.102 31 F HA -0.242 4.237 4.527 -0.080 0.000 0.298 31 F C 2.763 178.274 175.800 -0.481 0.000 1.105 31 F CA 1.719 59.217 58.000 -0.837 0.000 1.239 31 F CB -0.308 38.233 39.000 -0.765 0.000 0.991 31 F HN 0.119 nan 8.300 nan 0.000 0.474 32 H N -1.104 117.843 119.070 -0.206 0.000 2.462 32 H HA -0.036 4.472 4.556 -0.080 0.000 0.292 32 H C 2.147 177.379 175.328 -0.160 0.000 1.049 32 H CA 1.635 57.579 56.048 -0.173 0.000 1.334 32 H CB -0.597 29.163 29.762 -0.004 0.000 1.404 32 H HN 0.296 nan 8.280 nan 0.000 0.544 33 T N 0.097 114.659 114.554 0.012 0.000 2.809 33 T HA -0.087 4.221 4.350 -0.071 0.000 0.260 33 T C 2.013 176.709 174.700 -0.006 0.000 1.039 33 T CA 1.797 63.946 62.100 0.081 0.000 1.141 33 T CB -0.029 68.984 68.868 0.243 0.000 0.869 33 T HN 0.458 nan 8.240 nan 0.000 0.437 34 S N -0.838 114.807 115.700 -0.092 0.000 2.787 34 S HA 0.456 4.883 4.470 -0.071 0.000 0.255 34 S C 1.458 175.931 174.600 -0.212 0.000 1.051 34 S CA 0.494 58.637 58.200 -0.095 0.000 1.124 34 S CB 0.433 63.636 63.200 0.004 0.000 1.104 34 S HN 0.678 nan 8.310 nan 0.000 0.623 35 G N 1.311 109.819 108.800 -0.487 0.000 2.225 35 G HA2 -0.329 3.588 3.960 -0.071 0.000 0.267 35 G HA3 -0.329 3.588 3.960 -0.071 0.000 0.267 35 G C 0.300 175.032 174.900 -0.281 0.000 1.024 35 G CA 0.187 44.880 45.100 -0.678 0.000 0.784 35 G HN 0.837 nan 8.290 nan 0.000 0.507 36 Y N -2.185 118.049 120.300 -0.110 0.000 4.409 36 Y HA -0.178 4.322 4.550 -0.083 0.000 0.228 36 Y C 0.845 176.728 175.900 -0.028 0.000 1.108 36 Y CA 0.404 58.482 58.100 -0.037 0.000 1.955 36 Y CB -2.153 36.332 38.460 0.041 0.000 1.615 36 Y HN 0.548 nan 8.280 nan 0.000 0.665 37 D N 0.773 121.227 120.400 0.090 0.000 2.347 37 D HA 0.233 4.830 4.640 -0.071 0.000 0.235 37 D C 1.313 177.652 176.300 0.066 0.000 1.149 37 D CA 0.711 54.749 54.000 0.064 0.000 0.850 37 D CB 1.035 41.851 40.800 0.026 0.000 1.061 37 D HN 0.336 nan 8.370 nan 0.000 0.487 38 T N 0.946 115.541 114.554 0.069 0.000 3.051 38 T HA -0.152 4.156 4.350 -0.071 0.000 0.269 38 T C 1.132 175.886 174.700 0.090 0.000 1.127 38 T CA 1.057 63.203 62.100 0.078 0.000 1.107 38 T CB -0.000 68.908 68.868 0.067 0.000 0.898 38 T HN 0.449 nan 8.240 nan 0.000 0.517 39 Q N 0.459 120.304 119.800 0.074 0.000 2.194 39 Q HA 0.536 4.834 4.340 -0.071 0.000 0.214 39 Q C 0.578 176.613 176.000 0.058 0.000 0.838 39 Q CA -0.394 55.454 55.803 0.075 0.000 0.972 39 Q CB 0.649 29.422 28.738 0.058 0.000 1.131 39 Q HN 0.631 nan 8.270 nan 0.000 0.498 40 A N 1.033 123.883 122.820 0.050 0.000 2.546 40 A HA 0.289 4.567 4.320 -0.071 0.000 0.243 40 A C -0.133 177.448 177.584 -0.005 0.000 1.063 40 A CA 0.213 52.261 52.037 0.019 0.000 0.757 40 A CB 0.379 19.388 19.000 0.015 0.000 0.991 40 A HN 0.121 nan 8.150 nan 0.000 0.503 41 V N 4.132 124.010 119.914 -0.059 0.000 2.482 41 V HA 0.428 4.505 4.120 -0.071 0.000 0.295 41 V C -0.577 175.431 176.094 -0.143 0.000 1.026 41 V CA -0.415 61.783 62.300 -0.170 0.000 0.856 41 V CB 1.568 33.278 31.823 -0.188 0.000 1.001 41 V HN 0.682 nan 8.190 nan 0.000 0.424 42 V N 4.098 123.920 119.914 -0.153 0.000 2.588 42 V HA 0.480 4.557 4.120 -0.071 0.000 0.304 42 V C -0.189 175.842 176.094 -0.105 0.000 1.042 42 V CA -0.862 61.379 62.300 -0.098 0.000 0.877 42 V CB 2.185 33.975 31.823 -0.055 0.000 0.996 42 V HN 0.853 nan 8.190 nan 0.000 0.425 43 N N 2.473 121.124 118.700 -0.082 0.000 2.524 43 N HA 0.292 4.990 4.740 -0.071 0.000 0.283 43 N C 0.490 175.973 175.510 -0.045 0.000 1.142 43 N CA -0.271 52.740 53.050 -0.065 0.000 0.984 43 N CB 1.423 39.877 38.487 -0.055 0.000 1.155 43 N HN 0.801 nan 8.380 nan 0.000 0.467 44 D N 0.509 120.887 120.400 -0.035 0.000 2.845 44 D HA 0.068 4.665 4.640 -0.071 0.000 0.272 44 D C -0.686 175.594 176.300 -0.033 0.000 1.275 44 D CA 0.876 54.858 54.000 -0.030 0.000 1.029 44 D CB 0.252 41.039 40.800 -0.021 0.000 1.131 44 D HN 0.746 nan 8.370 nan 0.000 0.423 45 N N -1.353 117.324 118.700 -0.038 0.000 3.211 45 N HA 0.359 5.057 4.740 -0.071 0.000 0.183 45 N C 0.201 175.673 175.510 -0.064 0.000 1.447 45 N CA 0.119 53.143 53.050 -0.044 0.000 0.840 45 N CB 0.692 39.157 38.487 -0.037 0.000 1.611 45 N HN 0.224 nan 8.380 nan 0.000 0.610 46 G N -0.432 108.326 108.800 -0.070 0.000 2.176 46 G HA2 -0.138 3.780 3.960 -0.071 0.000 0.232 46 G HA3 -0.138 3.780 3.960 -0.071 0.000 0.232 46 G C -0.032 174.796 174.900 -0.120 0.000 0.986 46 G CA 0.247 45.285 45.100 -0.104 0.000 0.643 46 G HN 1.507 nan 8.290 nan 0.000 0.522 47 S N -1.291 114.367 115.700 -0.070 0.000 2.651 47 S HA 0.873 5.301 4.470 -0.071 0.000 0.279 47 S C -0.749 173.858 174.600 0.011 0.000 1.148 47 S CA 0.120 58.304 58.200 -0.027 0.000 0.837 47 S CB 2.686 65.870 63.200 -0.027 0.000 1.138 47 S HN 0.747 nan 8.310 nan 0.000 0.478 48 T N 1.256 115.857 114.554 0.078 0.000 2.893 48 T HA 0.550 4.858 4.350 -0.071 0.000 0.293 48 T C -1.257 173.479 174.700 0.059 0.000 1.027 48 T CA -0.607 61.492 62.100 -0.003 0.000 0.988 48 T CB 1.617 70.431 68.868 -0.090 0.000 1.043 48 T HN 0.692 nan 8.240 nan 0.000 0.461 49 E N 1.271 121.433 120.200 -0.063 0.000 2.179 49 E HA 0.494 4.801 4.350 -0.071 0.000 0.275 49 E C -1.325 175.240 176.600 -0.058 0.000 0.945 49 E CA -0.691 55.763 56.400 0.090 0.000 0.792 49 E CB 1.354 31.116 29.700 0.102 0.000 1.125 49 E HN 0.508 nan 8.360 nan 0.000 0.397 50 Y N 0.813 121.202 120.300 0.148 0.000 2.429 50 Y HA 0.541 5.047 4.550 -0.073 0.000 0.342 50 Y C 0.850 176.846 175.900 0.161 0.000 1.004 50 Y CA -0.214 57.967 58.100 0.134 0.000 1.075 50 Y CB 2.042 40.573 38.460 0.118 0.000 1.214 50 Y HN 0.781 nan 8.280 nan 0.000 0.455 51 G N 1.251 110.216 108.800 0.275 0.000 2.750 51 G HA2 -0.296 3.622 3.960 -0.071 0.000 0.228 51 G HA3 -0.296 3.622 3.960 -0.071 0.000 0.228 51 G C 0.459 175.480 174.900 0.201 0.000 1.367 51 G CA -0.024 45.212 45.100 0.227 0.000 0.871 51 G HN 0.850 nan 8.290 nan 0.000 0.560 52 L N -0.902 120.420 121.223 0.165 0.000 2.021 52 L HA 0.046 4.343 4.340 -0.071 0.000 0.215 52 L C 2.498 179.376 176.870 0.014 0.000 1.074 52 L CA 3.073 57.938 54.840 0.042 0.000 0.760 52 L CB -0.572 41.446 42.059 -0.068 0.000 0.889 52 L HN 0.543 nan 8.230 nan 0.000 0.433 53 F N -1.027 119.066 119.950 0.238 0.000 2.797 53 F HA 0.127 4.599 4.527 -0.092 0.000 0.302 53 F C 0.925 177.057 175.800 0.554 0.000 1.130 53 F CA -0.141 58.126 58.000 0.444 0.000 1.387 53 F CB -0.058 39.184 39.000 0.404 0.000 1.107 53 F HN 0.052 nan 8.300 nan 0.000 0.577 54 Q N 0.907 120.999 119.800 0.487 0.000 2.453 54 Q HA -0.209 4.089 4.340 -0.071 0.000 0.330 54 Q C -0.316 175.935 176.000 0.419 0.000 1.417 54 Q CA 0.575 56.599 55.803 0.370 0.000 0.902 54 Q CB -1.991 26.907 28.738 0.266 0.000 1.154 54 Q HN 0.463 nan 8.270 nan 0.000 0.395 55 I N 0.541 121.352 120.570 0.402 0.000 2.471 55 I HA 0.050 4.177 4.170 -0.071 0.000 0.286 55 I C 1.137 177.497 176.117 0.404 0.000 1.079 55 I CA 0.208 61.681 61.300 0.289 0.000 1.398 55 I CB 1.078 39.174 38.000 0.160 0.000 1.403 55 I HN 0.147 nan 8.210 nan 0.000 0.530 56 S N 3.844 119.828 115.700 0.474 0.000 2.584 56 S HA 0.071 4.499 4.470 -0.071 0.000 0.273 56 S C 0.840 175.702 174.600 0.437 0.000 1.311 56 S CA -0.769 57.719 58.200 0.480 0.000 1.034 56 S CB 0.791 64.288 63.200 0.495 0.000 0.939 56 S HN 0.711 nan 8.310 nan 0.000 0.513 57 D N 3.052 123.680 120.400 0.379 0.000 2.349 57 D HA -0.025 4.572 4.640 -0.071 0.000 0.224 57 D C 1.527 177.974 176.300 0.246 0.000 1.029 57 D CA 0.143 54.312 54.000 0.281 0.000 0.879 57 D CB -0.188 40.811 40.800 0.332 0.000 0.906 57 D HN 0.556 nan 8.370 nan 0.000 0.528 58 R N -0.624 119.973 120.500 0.160 0.000 2.081 58 R HA -0.058 4.240 4.340 -0.071 0.000 0.235 58 R C 0.632 176.662 176.300 -0.451 0.000 1.131 58 R CA 1.558 57.587 56.100 -0.119 0.000 0.960 58 R CB -0.114 29.968 30.300 -0.364 0.000 0.856 58 R HN 0.240 nan 8.270 nan 0.000 0.436 59 F N -4.525 115.363 119.950 -0.104 0.000 2.883 59 F HA 0.239 4.723 4.527 -0.072 0.000 0.351 59 F C 0.751 176.156 175.800 -0.659 0.000 0.970 59 F CA -0.813 56.882 58.000 -0.509 0.000 1.130 59 F CB -0.066 38.373 39.000 -0.936 0.000 1.015 59 F HN -0.051 nan 8.300 nan 0.000 0.585 60 W N 0.405 121.795 121.300 0.150 0.000 2.574 60 W HA 0.253 4.880 4.660 -0.055 0.000 0.282 60 W C 0.917 177.422 176.519 -0.023 0.000 1.197 60 W CA 0.352 57.717 57.345 0.034 0.000 1.376 60 W CB -0.315 29.131 29.460 -0.023 0.000 1.091 60 W HN -0.018 nan 8.180 nan 0.000 0.569 61 c N -0.192 118.504 118.600 0.159 0.000 2.779 61 c HA 0.723 5.251 4.570 -0.071 0.000 0.314 61 c C -0.290 173.761 174.090 -0.064 0.000 1.231 61 c CA -1.701 54.639 56.329 0.018 0.000 1.652 61 c CB 1.263 43.752 42.510 -0.034 0.000 2.198 61 c HN 0.163 nan 8.230 nan 0.000 0.483 62 K N 1.740 122.075 120.400 -0.108 0.000 2.211 62 K HA 0.584 4.861 4.320 -0.071 0.000 0.275 62 K C 0.295 176.820 176.600 -0.125 0.000 1.024 62 K CA 0.157 56.364 56.287 -0.133 0.000 0.887 62 K CB 0.994 33.419 32.500 -0.126 0.000 1.084 62 K HN 1.063 nan 8.250 nan 0.000 0.463 63 S N 1.577 117.233 115.700 -0.073 0.000 2.766 63 S HA 0.231 4.658 4.470 -0.071 0.000 0.307 63 S C 0.823 175.438 174.600 0.025 0.000 1.121 63 S CA -0.286 57.903 58.200 -0.018 0.000 0.980 63 S CB 1.438 64.706 63.200 0.114 0.000 1.159 63 S HN 0.641 nan 8.310 nan 0.000 0.546 64 S N -0.993 114.742 115.700 0.059 0.000 2.486 64 S HA 0.078 4.505 4.470 -0.071 0.000 0.220 64 S C 1.380 176.033 174.600 0.089 0.000 1.011 64 S CA 0.462 58.695 58.200 0.056 0.000 0.921 64 S CB -0.578 62.650 63.200 0.047 0.000 0.785 64 S HN 0.833 nan 8.310 nan 0.000 0.517 65 E N -0.005 120.271 120.200 0.127 0.000 2.358 65 E HA 0.015 4.323 4.350 -0.071 0.000 0.195 65 E C -0.436 176.293 176.600 0.214 0.000 1.010 65 E CA 0.430 56.910 56.400 0.134 0.000 0.856 65 E CB 0.159 29.933 29.700 0.124 0.000 0.795 65 E HN 0.482 nan 8.360 nan 0.000 0.504 66 F N 0.188 120.144 119.950 0.010 0.000 2.766 66 F HA 0.404 4.888 4.527 -0.072 0.000 0.355 66 F C -2.658 173.132 175.800 -0.018 0.000 1.434 66 F CA -2.866 55.128 58.000 -0.010 0.000 1.139 66 F CB 1.300 40.289 39.000 -0.018 0.000 1.816 66 F HN -0.137 nan 8.300 nan 0.000 0.600 67 P HA -0.155 nan 4.420 nan 0.000 0.220 67 P C 1.357 178.516 177.300 -0.236 0.000 1.148 67 P CA 1.241 64.278 63.100 -0.105 0.000 0.803 67 P CB 0.196 31.881 31.700 -0.025 0.000 0.782 68 E N 0.025 120.073 120.200 -0.254 0.000 2.482 68 E HA -0.039 4.268 4.350 -0.071 0.000 0.196 68 E C 0.500 176.752 176.600 -0.580 0.000 1.047 68 E CA -0.156 56.082 56.400 -0.268 0.000 0.869 68 E CB -0.154 29.536 29.700 -0.017 0.000 0.836 68 E HN 0.053 nan 8.360 nan 0.000 0.520 69 S N 0.473 115.420 115.700 -1.256 0.000 2.550 69 S HA -0.133 4.295 4.470 -0.071 0.000 0.285 69 S C 0.953 175.274 174.600 -0.465 0.000 1.326 69 S CA 0.098 57.576 58.200 -1.203 0.000 1.037 69 S CB 0.978 63.530 63.200 -1.080 0.000 0.838 69 S HN 0.312 nan 8.310 nan 0.000 0.519 70 E N 2.575 122.615 120.200 -0.265 0.000 2.265 70 E HA -0.183 4.125 4.350 -0.071 0.000 0.196 70 E C 0.872 177.379 176.600 -0.155 0.000 0.996 70 E CA 0.874 57.185 56.400 -0.148 0.000 0.832 70 E CB -0.368 29.289 29.700 -0.071 0.000 0.756 70 E HN 0.844 nan 8.360 nan 0.000 0.491 71 N N 0.156 118.754 118.700 -0.171 0.000 2.698 71 N HA -0.257 4.441 4.740 -0.071 0.000 0.258 71 N C 0.440 175.910 175.510 -0.067 0.000 0.978 71 N CA 0.077 53.062 53.050 -0.108 0.000 0.777 71 N CB -0.765 37.652 38.487 -0.116 0.000 0.907 71 N HN 0.281 nan 8.380 nan 0.000 0.543 72 I N -0.562 119.956 120.570 -0.087 0.000 2.248 72 I HA -0.337 3.791 4.170 -0.071 0.000 0.248 72 I C 2.205 178.363 176.117 0.068 0.000 1.107 72 I CA 1.258 62.527 61.300 -0.053 0.000 1.373 72 I CB -0.301 37.580 38.000 -0.200 0.000 1.055 72 I HN 0.544 nan 8.210 nan 0.000 0.418 73 c N 0.895 119.577 118.600 0.137 0.000 2.500 73 c HA 0.172 4.699 4.570 -0.071 0.000 0.273 73 c C 1.721 175.829 174.090 0.030 0.000 1.428 73 c CA 0.547 56.940 56.329 0.107 0.000 1.766 73 c CB -1.513 41.072 42.510 0.124 0.000 1.817 73 c HN 0.781 nan 8.230 nan 0.000 0.543 74 G N 1.272 110.075 108.800 0.006 0.000 2.333 74 G HA2 -0.252 3.666 3.960 -0.071 0.000 0.296 74 G HA3 -0.252 3.666 3.960 -0.071 0.000 0.296 74 G C -0.417 174.469 174.900 -0.024 0.000 1.059 74 G CA 0.598 45.687 45.100 -0.019 0.000 1.050 74 G HN 0.629 nan 8.290 nan 0.000 0.508 75 I N -0.841 119.711 120.570 -0.030 0.000 2.842 75 I HA 0.581 4.708 4.170 -0.071 0.000 0.297 75 I C 0.191 176.271 176.117 -0.061 0.000 1.380 75 I CA -0.784 60.493 61.300 -0.039 0.000 1.018 75 I CB 1.952 39.932 38.000 -0.032 0.000 1.311 75 I HN 0.269 nan 8.210 nan 0.000 0.439 76 S N 3.873 119.532 115.700 -0.068 0.000 2.549 76 S HA 0.113 4.540 4.470 -0.071 0.000 0.279 76 S C 1.088 175.601 174.600 -0.145 0.000 1.321 76 S CA -0.467 57.676 58.200 -0.096 0.000 1.054 76 S CB 0.817 63.974 63.200 -0.072 0.000 0.899 76 S HN 0.776 nan 8.310 nan 0.000 0.497 77 c N 3.434 121.878 118.600 -0.261 0.000 2.419 77 c HA -0.040 4.488 4.570 -0.071 0.000 0.281 77 c C 2.075 175.948 174.090 -0.361 0.000 1.336 77 c CA 0.310 56.341 56.329 -0.496 0.000 1.770 77 c CB -1.281 40.508 42.510 -1.201 0.000 1.929 77 c HN 0.839 nan 8.230 nan 0.000 0.509 78 D N 0.853 121.134 120.400 -0.198 0.000 2.263 78 D HA -0.090 4.508 4.640 -0.071 0.000 0.208 78 D C 2.049 178.342 176.300 -0.010 0.000 0.971 78 D CA 0.900 54.871 54.000 -0.047 0.000 0.867 78 D CB -0.359 40.435 40.800 -0.011 0.000 0.929 78 D HN 0.452 nan 8.370 nan 0.000 0.492 79 K N 0.245 120.624 120.400 -0.035 0.000 2.439 79 K HA 0.065 4.342 4.320 -0.071 0.000 0.197 79 K C 1.644 178.255 176.600 0.018 0.000 1.041 79 K CA 0.104 56.386 56.287 -0.008 0.000 0.970 79 K CB 0.181 32.667 32.500 -0.023 0.000 0.773 79 K HN 0.294 nan 8.250 nan 0.000 0.479 80 L N 0.365 121.605 121.223 0.028 0.000 2.628 80 L HA 0.146 4.444 4.340 -0.071 0.000 0.229 80 L C 1.205 178.162 176.870 0.145 0.000 1.137 80 L CA 0.083 54.979 54.840 0.094 0.000 0.909 80 L CB 0.086 42.216 42.059 0.118 0.000 1.137 80 L HN -0.040 nan 8.230 nan 0.000 0.470 81 L N 0.179 121.476 121.223 0.124 0.000 2.818 81 L HA 0.173 4.471 4.340 -0.071 0.000 0.243 81 L C -0.116 176.808 176.870 0.091 0.000 1.185 81 L CA -0.283 54.638 54.840 0.134 0.000 0.988 81 L CB -0.113 42.042 42.059 0.160 0.000 1.292 81 L HN 0.276 nan 8.230 nan 0.000 0.519 82 D N -3.543 116.902 120.400 0.074 0.000 2.621 82 D HA 0.174 4.771 4.640 -0.071 0.000 0.255 82 D C 0.110 176.442 176.300 0.053 0.000 1.122 82 D CA -0.640 53.393 54.000 0.055 0.000 1.096 82 D CB 0.683 41.506 40.800 0.040 0.000 1.282 82 D HN -0.262 nan 8.370 nan 0.000 0.619 83 D N -1.045 119.379 120.400 0.040 0.000 2.328 83 D HA 0.066 4.664 4.640 -0.071 0.000 0.226 83 D C -0.487 175.830 176.300 0.029 0.000 1.066 83 D CA 0.233 54.254 54.000 0.035 0.000 0.861 83 D CB 0.030 40.846 40.800 0.027 0.000 0.912 83 D HN 0.399 nan 8.370 nan 0.000 0.521 84 E N 0.671 120.888 120.200 0.028 0.000 2.014 84 E HA 0.122 4.430 4.350 -0.071 0.000 0.275 84 E C 0.435 177.050 176.600 0.025 0.000 0.997 84 E CA -0.357 56.054 56.400 0.019 0.000 0.804 84 E CB 1.122 30.829 29.700 0.011 0.000 1.090 84 E HN -0.131 nan 8.360 nan 0.000 0.401 85 L N 2.830 124.069 121.223 0.027 0.000 2.599 85 L HA 0.019 4.317 4.340 -0.071 0.000 0.230 85 L C 0.852 177.725 176.870 0.006 0.000 1.141 85 L CA 0.983 55.850 54.840 0.044 0.000 0.877 85 L CB -0.504 41.592 42.059 0.062 0.000 1.009 85 L HN 0.452 nan 8.230 nan 0.000 0.447 86 D N 0.084 120.472 120.400 -0.019 0.000 2.117 86 D HA -0.197 4.400 4.640 -0.071 0.000 0.197 86 D C 1.673 177.929 176.300 -0.072 0.000 0.987 86 D CA 1.477 55.447 54.000 -0.051 0.000 0.829 86 D CB 0.029 40.803 40.800 -0.043 0.000 0.961 86 D HN 0.446 nan 8.370 nan 0.000 0.460 87 D N 0.086 120.456 120.400 -0.050 0.000 2.194 87 D HA -0.114 4.483 4.640 -0.071 0.000 0.204 87 D C 1.102 177.348 176.300 -0.089 0.000 0.964 87 D CA 0.731 54.693 54.000 -0.063 0.000 0.846 87 D CB -0.600 40.177 40.800 -0.039 0.000 0.962 87 D HN 0.114 nan 8.370 nan 0.000 0.490 88 D N 0.615 120.979 120.400 -0.059 0.000 2.117 88 D HA -0.064 4.533 4.640 -0.071 0.000 0.197 88 D C 2.115 178.188 176.300 -0.378 0.000 0.987 88 D CA 0.800 54.749 54.000 -0.085 0.000 0.829 88 D CB -0.207 40.676 40.800 0.139 0.000 0.961 88 D HN 0.267 nan 8.370 nan 0.000 0.460 89 I N 0.891 121.263 120.570 -0.331 0.000 2.226 89 I HA -0.254 3.873 4.170 -0.071 0.000 0.245 89 I C 2.403 178.249 176.117 -0.452 0.000 1.100 89 I CA 1.001 62.001 61.300 -0.500 0.000 1.374 89 I CB -0.251 37.587 38.000 -0.270 0.000 1.057 89 I HN -0.022 nan 8.210 nan 0.000 0.413 90 A N -0.314 122.330 122.820 -0.293 0.000 1.902 90 A HA -0.299 3.978 4.320 -0.071 0.000 0.217 90 A C 2.529 179.974 177.584 -0.231 0.000 1.181 90 A CA 2.004 53.898 52.037 -0.237 0.000 0.623 90 A CB -1.374 17.537 19.000 -0.149 0.000 0.818 90 A HN 0.623 nan 8.150 nan 0.000 0.443 91 c N -0.752 117.713 118.600 -0.226 0.000 2.440 91 c HA 0.149 4.677 4.570 -0.071 0.000 0.278 91 c C 3.147 177.056 174.090 -0.300 0.000 1.295 91 c CA 1.098 57.314 56.329 -0.189 0.000 1.738 91 c CB -1.337 41.091 42.510 -0.138 0.000 1.987 91 c HN 0.670 nan 8.230 nan 0.000 0.492 92 A N 0.205 122.750 122.820 -0.459 0.000 1.933 92 A HA -0.167 4.111 4.320 -0.071 0.000 0.218 92 A C 2.213 179.651 177.584 -0.244 0.000 1.175 92 A CA 1.796 53.567 52.037 -0.443 0.000 0.628 92 A CB -0.578 17.735 19.000 -1.145 0.000 0.814 92 A HN 0.755 nan 8.150 nan 0.000 0.444 93 K N -0.161 120.040 120.400 -0.331 0.000 2.097 93 K HA -0.125 4.152 4.320 -0.071 0.000 0.206 93 K C 2.029 178.611 176.600 -0.030 0.000 1.049 93 K CA 1.594 57.719 56.287 -0.270 0.000 0.933 93 K CB -0.136 32.028 32.500 -0.560 0.000 0.717 93 K HN 0.434 nan 8.250 nan 0.000 0.442 94 K N 0.613 120.965 120.400 -0.079 0.000 2.097 94 K HA -0.077 4.201 4.320 -0.071 0.000 0.205 94 K C 2.068 178.647 176.600 -0.036 0.000 1.050 94 K CA 1.128 57.427 56.287 0.019 0.000 0.938 94 K CB -0.094 32.447 32.500 0.069 0.000 0.718 94 K HN 0.126 nan 8.250 nan 0.000 0.442 95 I N 1.197 121.565 120.570 -0.337 0.000 2.179 95 I HA -0.300 3.828 4.170 -0.071 0.000 0.242 95 I C 2.271 178.315 176.117 -0.123 0.000 1.088 95 I CA 1.244 62.125 61.300 -0.699 0.000 1.357 95 I CB -0.317 36.996 38.000 -1.146 0.000 1.051 95 I HN 0.128 nan 8.210 nan 0.000 0.409 96 L N 0.601 121.908 121.223 0.140 0.000 2.017 96 L HA -0.222 4.075 4.340 -0.071 0.000 0.208 96 L C 2.853 179.836 176.870 0.188 0.000 1.073 96 L CA 1.518 56.524 54.840 0.278 0.000 0.745 96 L CB -0.668 41.651 42.059 0.433 0.000 0.894 96 L HN 0.254 nan 8.230 nan 0.000 0.432 97 A N -0.190 122.757 122.820 0.212 0.000 1.930 97 A HA -0.131 4.147 4.320 -0.071 0.000 0.217 97 A C 2.151 179.800 177.584 0.107 0.000 1.175 97 A CA 1.454 53.575 52.037 0.141 0.000 0.627 97 A CB -0.463 18.651 19.000 0.190 0.000 0.815 97 A HN 0.387 nan 8.150 nan 0.000 0.443 98 I N -1.709 118.942 120.570 0.136 0.000 2.385 98 I HA -0.049 4.079 4.170 -0.071 0.000 0.244 98 I C 2.459 178.666 176.117 0.150 0.000 1.089 98 I CA 1.531 62.926 61.300 0.158 0.000 1.410 98 I CB -0.078 38.087 38.000 0.276 0.000 1.117 98 I HN 0.294 nan 8.210 nan 0.000 0.429 99 K N 0.370 120.869 120.400 0.164 0.000 2.287 99 K HA 0.270 4.548 4.320 -0.071 0.000 0.199 99 K C 0.608 177.282 176.600 0.124 0.000 1.061 99 K CA 0.834 57.215 56.287 0.155 0.000 0.976 99 K CB 0.736 33.368 32.500 0.220 0.000 0.898 99 K HN 0.361 nan 8.250 nan 0.000 0.492 100 G N 0.726 109.604 108.800 0.130 0.000 2.541 100 G HA2 -0.209 3.709 3.960 -0.071 0.000 0.686 100 G HA3 -0.209 3.709 3.960 -0.071 0.000 0.686 100 G C 0.071 175.105 174.900 0.222 0.000 1.286 100 G CA -0.280 44.903 45.100 0.138 0.000 0.894 100 G HN 0.137 nan 8.290 nan 0.000 0.575 101 I N 0.178 120.832 120.570 0.139 0.000 2.530 101 I HA -0.022 4.105 4.170 -0.071 0.000 0.257 101 I C 1.943 178.192 176.117 0.219 0.000 1.179 101 I CA 2.247 63.611 61.300 0.106 0.000 1.440 101 I CB -0.155 37.574 38.000 -0.452 0.000 1.087 101 I HN 0.489 nan 8.210 nan 0.000 0.440 102 D N -0.783 119.715 120.400 0.163 0.000 2.351 102 D HA -0.238 4.359 4.640 -0.071 0.000 0.216 102 D C 1.786 178.169 176.300 0.138 0.000 0.968 102 D CA 0.795 54.890 54.000 0.158 0.000 0.899 102 D CB -0.356 40.515 40.800 0.117 0.000 0.907 102 D HN 0.544 nan 8.370 nan 0.000 0.514 103 Y N 0.253 120.561 120.300 0.012 0.000 2.207 103 Y HA -0.154 4.348 4.550 -0.080 0.000 0.287 103 Y C 0.511 176.252 175.900 -0.264 0.000 1.156 103 Y CA 0.933 58.886 58.100 -0.244 0.000 1.182 103 Y CB -0.020 38.023 38.460 -0.694 0.000 0.979 103 Y HN -0.049 nan 8.280 nan 0.000 0.521 104 W N 3.289 124.623 121.300 0.057 0.000 2.433 104 W HA 0.158 4.809 4.660 -0.014 0.000 0.331 104 W C 0.849 177.359 176.519 -0.015 0.000 1.110 104 W CA -0.650 56.694 57.345 -0.002 0.000 1.450 104 W CB 0.569 30.086 29.460 0.095 0.000 1.348 104 W HN 0.195 nan 8.180 nan 0.000 0.415 105 K N 2.115 122.543 120.400 0.047 0.000 2.281 105 K HA -0.159 4.118 4.320 -0.071 0.000 0.203 105 K C 2.000 178.639 176.600 0.064 0.000 1.046 105 K CA 1.363 57.672 56.287 0.038 0.000 0.938 105 K CB 0.120 32.602 32.500 -0.030 0.000 0.737 105 K HN 0.381 nan 8.250 nan 0.000 0.458 106 A N 0.606 123.483 122.820 0.095 0.000 2.067 106 A HA -0.140 4.138 4.320 -0.071 0.000 0.217 106 A C 1.841 179.430 177.584 0.008 0.000 1.156 106 A CA 0.571 52.621 52.037 0.022 0.000 0.683 106 A CB -0.482 18.546 19.000 0.047 0.000 0.808 106 A HN 0.364 nan 8.150 nan 0.000 0.455 107 Y N 1.248 121.523 120.300 -0.041 0.000 1.993 107 Y HA -0.336 4.123 4.550 -0.152 0.000 0.267 107 Y C 2.355 178.199 175.900 -0.094 0.000 1.155 107 Y CA 2.594 60.634 58.100 -0.101 0.000 1.105 107 Y CB -0.464 37.941 38.460 -0.093 0.000 0.960 107 Y HN 0.325 nan 8.280 nan 0.000 0.486 108 K N 0.226 120.517 120.400 -0.182 0.000 1.987 108 K HA -0.199 4.079 4.320 -0.071 0.000 0.216 108 K C -0.515 175.951 176.600 -0.223 0.000 1.051 108 K CA 2.209 58.344 56.287 -0.253 0.000 0.942 108 K CB -1.468 30.999 32.500 -0.055 0.000 0.722 108 K HN 0.335 nan 8.250 nan 0.000 0.444 109 P HA -0.127 nan 4.420 nan 0.000 0.217 109 P C 1.226 178.428 177.300 -0.164 0.000 1.151 109 P CA 1.411 64.432 63.100 -0.133 0.000 0.828 109 P CB 0.052 31.692 31.700 -0.101 0.000 0.788 110 M N -1.591 117.873 119.600 -0.227 0.000 2.461 110 M HA 0.104 4.542 4.480 -0.071 0.000 0.255 110 M C 1.081 177.283 176.300 -0.162 0.000 1.137 110 M CA 0.471 55.611 55.300 -0.268 0.000 1.086 110 M CB -0.893 31.298 32.600 -0.681 0.000 1.356 110 M HN -0.030 nan 8.290 nan 0.000 0.487 111 c N -0.201 118.254 118.600 -0.243 0.000 2.859 111 c HA 0.350 4.878 4.570 -0.071 0.000 0.256 111 c C 1.937 175.828 174.090 -0.332 0.000 1.660 111 c CA -0.324 55.852 56.329 -0.254 0.000 1.755 111 c CB -1.010 41.329 42.510 -0.284 0.000 3.127 111 c HN 0.378 nan 8.230 nan 0.000 0.494 112 S N 1.396 116.935 115.700 -0.268 0.000 2.503 112 S HA 0.057 4.485 4.470 -0.071 0.000 0.217 112 S C 0.642 175.181 174.600 -0.102 0.000 0.999 112 S CA 0.388 58.447 58.200 -0.236 0.000 0.914 112 S CB 0.167 63.239 63.200 -0.212 0.000 0.782 112 S HN 0.914 nan 8.310 nan 0.000 0.520 113 E N -0.264 119.910 120.200 -0.043 0.000 2.458 113 E HA 0.557 4.865 4.350 -0.071 0.000 0.278 113 E C -1.252 175.391 176.600 0.071 0.000 1.004 113 E CA -1.231 55.175 56.400 0.009 0.000 0.823 113 E CB 0.608 30.307 29.700 -0.001 0.000 1.396 113 E HN -0.149 nan 8.360 nan 0.000 0.463 114 K N 0.756 121.197 120.400 0.069 0.000 3.419 114 K HA -0.196 4.082 4.320 -0.071 0.000 0.272 114 K C 0.328 177.044 176.600 0.193 0.000 0.973 114 K CA 0.404 56.744 56.287 0.089 0.000 0.749 114 K CB -1.524 31.021 32.500 0.074 0.000 1.403 114 K HN 0.558 nan 8.250 nan 0.000 0.456 115 L N -0.327 121.008 121.223 0.186 0.000 2.307 115 L HA -0.074 4.224 4.340 -0.071 0.000 0.211 115 L C 2.347 179.377 176.870 0.268 0.000 1.099 115 L CA 0.609 55.633 54.840 0.307 0.000 0.816 115 L CB -0.147 42.015 42.059 0.172 0.000 0.952 115 L HN 0.275 nan 8.230 nan 0.000 0.455 116 E N 1.283 121.555 120.200 0.120 0.000 2.160 116 E HA -0.282 4.026 4.350 -0.071 0.000 0.195 116 E C 2.125 178.724 176.600 -0.001 0.000 0.991 116 E CA 1.544 57.980 56.400 0.061 0.000 0.810 116 E CB -0.101 29.613 29.700 0.023 0.000 0.742 116 E HN 0.603 nan 8.360 nan 0.000 0.466 117 Q N -1.239 118.495 119.800 -0.109 0.000 2.291 117 Q HA -0.164 4.134 4.340 -0.071 0.000 0.206 117 Q C 1.303 177.065 176.000 -0.396 0.000 0.976 117 Q CA 1.381 56.998 55.803 -0.309 0.000 0.875 117 Q CB -0.677 27.764 28.738 -0.495 0.000 0.927 117 Q HN 0.403 nan 8.270 nan 0.000 0.450 118 W N 1.582 122.881 121.300 -0.002 0.000 3.180 118 W HA 0.218 4.856 4.660 -0.037 0.000 0.254 118 W C 0.837 177.364 176.519 0.013 0.000 1.318 118 W CA -0.690 56.664 57.345 0.015 0.000 1.608 118 W CB 0.353 29.840 29.460 0.046 0.000 1.124 118 W HN 0.000 nan 8.180 nan 0.000 0.694 119 R N 1.196 121.778 120.500 0.136 0.000 2.590 119 R HA 0.187 4.484 4.340 -0.071 0.000 0.274 119 R C -0.420 175.901 176.300 0.036 0.000 1.061 119 R CA -0.159 55.995 56.100 0.089 0.000 1.081 119 R CB 0.532 30.866 30.300 0.057 0.000 0.984 119 R HN 0.023 nan 8.270 nan 0.000 0.448 120 c N 4.765 123.377 118.600 0.019 0.000 2.281 120 c HA 0.350 4.878 4.570 -0.071 0.000 0.325 120 c C 0.828 174.914 174.090 -0.006 0.000 1.282 120 c CA -0.575 55.732 56.329 -0.036 0.000 1.640 120 c CB 0.754 43.180 42.510 -0.140 0.000 2.288 120 c HN 0.902 nan 8.230 nan 0.000 0.507 121 E N 2.180 122.378 120.200 -0.002 0.000 2.452 121 E HA 0.025 4.333 4.350 -0.071 0.000 0.197 121 E C 0.393 177.019 176.600 0.044 0.000 1.022 121 E CA 0.096 56.509 56.400 0.022 0.000 0.890 121 E CB 0.163 29.868 29.700 0.009 0.000 0.918 121 E HN 0.684 nan 8.360 nan 0.000 0.496 122 K N 2.713 123.139 120.400 0.042 0.000 2.412 122 K HA 0.100 4.377 4.320 -0.071 0.000 0.284 122 K C -2.338 174.390 176.600 0.212 0.000 1.046 122 K CA -1.381 54.962 56.287 0.093 0.000 0.999 122 K CB 0.575 33.119 32.500 0.074 0.000 0.941 122 K HN -0.245 nan 8.250 nan 0.000 0.474 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.147 63.100 0.078 0.000 0.800 123 P CB 0.000 31.715 31.700 0.025 0.000 0.726