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 1nwg_1_C 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 0.000 174.729 174.700 0.049 0.000 1.109 1 T CA 0.000 62.122 62.100 0.037 0.000 1.349 1 T CB 0.000 68.887 68.868 0.032 0.000 0.612 2 E N 2.901 123.134 120.200 0.055 0.000 1.996 2 E HA 0.334 4.680 4.350 -0.006 0.000 0.280 2 E C 0.057 176.711 176.600 0.091 0.000 1.092 2 E CA -0.306 56.145 56.400 0.084 0.000 0.862 2 E CB 0.806 30.554 29.700 0.080 0.000 1.066 2 E HN 0.393 nan 8.360 nan 0.000 0.396 3 L N 1.959 123.238 121.223 0.094 0.000 2.475 3 L HA 0.213 4.549 4.340 -0.006 0.000 0.253 3 L C 1.140 178.025 176.870 0.025 0.000 1.198 3 L CA -0.248 54.609 54.840 0.028 0.000 0.814 3 L CB 0.516 42.552 42.059 -0.039 0.000 1.134 3 L HN 0.486 nan 8.230 nan 0.000 0.478 4 T N -3.133 111.380 114.554 -0.068 0.000 2.943 4 T HA 0.210 4.556 4.350 -0.006 0.000 0.284 4 T C 0.749 175.266 174.700 -0.305 0.000 1.015 4 T CA -0.860 61.202 62.100 -0.065 0.000 1.042 4 T CB 1.725 70.585 68.868 -0.013 0.000 1.055 4 T HN 0.647 nan 8.240 nan 0.000 0.500 5 K N 0.060 120.330 120.400 -0.216 0.000 2.089 5 K HA -0.179 4.137 4.320 -0.006 0.000 0.210 5 K C 1.994 178.499 176.600 -0.158 0.000 1.048 5 K CA 2.041 58.180 56.287 -0.248 0.000 0.926 5 K CB -0.629 31.947 32.500 0.126 0.000 0.714 5 K HN 0.748 nan 8.250 nan 0.000 0.448 6 c N 0.562 119.118 118.600 -0.074 0.000 2.446 6 c HA -0.019 4.548 4.570 -0.006 0.000 0.277 6 c C 2.456 176.528 174.090 -0.030 0.000 1.275 6 c CA 0.750 57.059 56.329 -0.033 0.000 1.727 6 c CB -0.560 41.938 42.510 -0.021 0.000 2.010 6 c HN 0.525 nan 8.230 nan 0.000 0.486 7 K N 0.597 120.962 120.400 -0.058 0.000 1.991 7 K HA -0.147 4.169 4.320 -0.006 0.000 0.212 7 K C 1.895 178.463 176.600 -0.054 0.000 1.049 7 K CA 1.490 57.762 56.287 -0.025 0.000 0.932 7 K CB -0.522 31.953 32.500 -0.041 0.000 0.717 7 K HN 0.279 nan 8.250 nan 0.000 0.441 8 V N 1.092 120.895 119.914 -0.184 0.000 2.282 8 V HA -0.321 3.796 4.120 -0.006 0.000 0.249 8 V C 2.149 178.170 176.094 -0.123 0.000 1.057 8 V CA 2.137 64.307 62.300 -0.217 0.000 1.032 8 V CB -0.541 31.004 31.823 -0.464 0.000 0.645 8 V HN 0.317 nan 8.190 nan 0.000 0.447 9 S N -1.015 114.636 115.700 -0.082 0.000 2.365 9 S HA -0.305 4.161 4.470 -0.006 0.000 0.225 9 S C 1.970 176.590 174.600 0.033 0.000 1.039 9 S CA 2.127 60.328 58.200 0.002 0.000 1.033 9 S CB -0.512 62.713 63.200 0.042 0.000 0.887 9 S HN 0.844 nan 8.310 nan 0.000 0.447 10 H N 1.604 120.646 119.070 -0.047 0.000 2.357 10 H HA 0.151 4.704 4.556 -0.006 0.000 0.301 10 H C 1.933 177.235 175.328 -0.043 0.000 1.082 10 H CA 1.486 57.512 56.048 -0.036 0.000 1.342 10 H CB -0.553 29.189 29.762 -0.034 0.000 1.389 10 H HN 0.299 nan 8.280 nan 0.000 0.511 11 A N 0.751 123.470 122.820 -0.169 0.000 2.119 11 A HA 0.060 4.376 4.320 -0.006 0.000 0.217 11 A C 1.837 179.309 177.584 -0.186 0.000 1.153 11 A CA 1.085 52.986 52.037 -0.226 0.000 0.692 11 A CB -0.727 18.205 19.000 -0.113 0.000 0.799 11 A HN 0.661 nan 8.150 nan 0.000 0.458 12 I N -5.634 114.845 120.570 -0.152 0.000 3.762 12 I HA 0.292 4.458 4.170 -0.006 0.000 0.333 12 I C 0.846 176.876 176.117 -0.144 0.000 1.566 12 I CA -0.424 60.784 61.300 -0.153 0.000 1.129 12 I CB 0.396 38.296 38.000 -0.166 0.000 1.218 12 I HN -0.234 nan 8.210 nan 0.000 0.456 13 K N 1.534 121.855 120.400 -0.132 0.000 2.113 13 K HA -0.222 4.094 4.320 -0.006 0.000 0.208 13 K C 1.535 178.092 176.600 -0.072 0.000 1.047 13 K CA 1.655 57.896 56.287 -0.077 0.000 0.928 13 K CB -0.523 31.932 32.500 -0.074 0.000 0.716 13 K HN 0.577 nan 8.250 nan 0.000 0.446 14 D N 0.559 120.894 120.400 -0.108 0.000 2.378 14 D HA -0.084 4.552 4.640 -0.006 0.000 0.227 14 D C 1.386 177.609 176.300 -0.128 0.000 1.012 14 D CA 0.227 54.167 54.000 -0.100 0.000 0.905 14 D CB 0.131 40.861 40.800 -0.117 0.000 0.895 14 D HN 0.202 nan 8.370 nan 0.000 0.532 15 I N 0.165 120.635 120.570 -0.167 0.000 3.783 15 I HA -0.065 4.102 4.170 -0.006 0.000 0.310 15 I C 0.166 176.278 176.117 -0.009 0.000 1.274 15 I CA -0.148 61.021 61.300 -0.219 0.000 1.294 15 I CB 0.311 38.015 38.000 -0.494 0.000 1.051 15 I HN -0.202 nan 8.210 nan 0.000 0.435 16 D N 0.933 121.352 120.400 0.032 0.000 2.412 16 D HA 0.175 4.811 4.640 -0.006 0.000 0.257 16 D C 1.016 177.403 176.300 0.145 0.000 1.217 16 D CA 1.466 55.541 54.000 0.126 0.000 0.897 16 D CB 0.599 41.451 40.800 0.088 0.000 1.132 16 D HN 0.487 nan 8.370 nan 0.000 0.493 17 G N 3.531 112.440 108.800 0.181 0.000 2.308 17 G HA2 -0.311 3.645 3.960 -0.006 0.000 0.221 17 G HA3 -0.311 3.645 3.960 -0.006 0.000 0.221 17 G C 0.315 175.316 174.900 0.168 0.000 1.032 17 G CA 0.013 45.197 45.100 0.141 0.000 0.623 17 G HN 0.571 nan 8.290 nan 0.000 0.506 18 Y N 1.888 122.233 120.300 0.075 0.000 2.810 18 Y HA 0.273 4.819 4.550 -0.006 0.000 0.332 18 Y C 1.494 177.442 175.900 0.080 0.000 1.243 18 Y CA 1.986 60.125 58.100 0.065 0.000 1.537 18 Y CB 0.549 39.041 38.460 0.053 0.000 1.265 18 Y HN 0.584 nan 8.280 nan 0.000 0.572 19 Q N 3.733 123.457 119.800 -0.127 0.000 2.439 19 Q HA -0.259 4.077 4.340 -0.006 0.000 0.247 19 Q C 0.875 176.872 176.000 -0.005 0.000 0.899 19 Q CA 1.869 57.635 55.803 -0.063 0.000 1.201 19 Q CB -1.531 27.241 28.738 0.057 0.000 1.608 19 Q HN 1.488 nan 8.270 nan 0.000 0.563 20 G N -1.641 107.167 108.800 0.015 0.000 2.159 20 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.256 20 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.256 20 G C -0.049 174.860 174.900 0.016 0.000 0.977 20 G CA 0.039 45.150 45.100 0.018 0.000 0.652 20 G HN 0.458 nan 8.290 nan 0.000 0.531 21 I N 2.482 123.068 120.570 0.025 0.000 2.312 21 I HA 0.432 4.598 4.170 -0.006 0.000 0.291 21 I C 1.219 177.378 176.117 0.070 0.000 1.031 21 I CA -0.651 60.607 61.300 -0.070 0.000 1.293 21 I CB 0.419 38.255 38.000 -0.273 0.000 1.403 21 I HN 0.379 nan 8.210 nan 0.000 0.484 22 S N 6.159 121.884 115.700 0.041 0.000 2.624 22 S HA 0.317 4.783 4.470 -0.006 0.000 0.263 22 S C 1.217 175.918 174.600 0.168 0.000 1.287 22 S CA -0.545 57.719 58.200 0.108 0.000 0.990 22 S CB 1.307 64.555 63.200 0.081 0.000 0.950 22 S HN 0.622 nan 8.310 nan 0.000 0.561 23 L N 0.763 122.094 121.223 0.181 0.000 2.083 23 L HA -0.081 4.256 4.340 -0.006 0.000 0.209 23 L C 2.266 179.242 176.870 0.177 0.000 1.083 23 L CA 1.172 56.133 54.840 0.200 0.000 0.752 23 L CB -0.495 41.648 42.059 0.141 0.000 0.899 23 L HN 0.750 nan 8.230 nan 0.000 0.433 24 L N -0.770 120.540 121.223 0.145 0.000 2.017 24 L HA -0.237 4.099 4.340 -0.006 0.000 0.208 24 L C 2.443 179.349 176.870 0.060 0.000 1.073 24 L CA 1.439 56.379 54.840 0.167 0.000 0.745 24 L CB -0.643 41.522 42.059 0.178 0.000 0.894 24 L HN 0.284 nan 8.230 nan 0.000 0.432 25 E N -0.451 119.754 120.200 0.008 0.000 2.049 25 E HA -0.271 4.075 4.350 -0.006 0.000 0.198 25 E C 2.045 178.508 176.600 -0.228 0.000 1.007 25 E CA 1.931 58.266 56.400 -0.108 0.000 0.809 25 E CB -0.275 29.366 29.700 -0.097 0.000 0.749 25 E HN 0.454 nan 8.360 nan 0.000 0.450 26 W N 0.788 122.019 121.300 -0.115 0.000 2.338 26 W HA -0.203 4.455 4.660 -0.004 0.000 0.304 26 W C 2.669 179.089 176.519 -0.165 0.000 1.212 26 W CA 1.061 58.302 57.345 -0.173 0.000 1.264 26 W CB -0.280 29.097 29.460 -0.139 0.000 1.142 26 W HN 0.117 nan 8.180 nan 0.000 0.512 27 A N -0.638 122.263 122.820 0.135 0.000 1.883 27 A HA -0.313 4.004 4.320 -0.006 0.000 0.217 27 A C 1.933 179.406 177.584 -0.184 0.000 1.186 27 A CA 1.892 54.032 52.037 0.172 0.000 0.624 27 A CB -1.632 17.553 19.000 0.309 0.000 0.822 27 A HN 0.476 nan 8.150 nan 0.000 0.444 28 c N -1.123 116.965 118.600 -0.854 0.000 2.436 28 c HA -0.062 4.504 4.570 -0.006 0.000 0.277 28 c C 2.678 176.371 174.090 -0.661 0.000 1.241 28 c CA 1.344 56.565 56.329 -1.848 0.000 1.721 28 c CB -1.445 40.023 42.510 -1.737 0.000 2.043 28 c HN 0.416 nan 8.230 nan 0.000 0.472 29 V N 1.295 121.008 119.914 -0.335 0.000 2.233 29 V HA -0.246 3.870 4.120 -0.006 0.000 0.247 29 V C 2.534 178.594 176.094 -0.056 0.000 1.050 29 V CA 2.524 64.739 62.300 -0.143 0.000 1.010 29 V CB -0.740 30.883 31.823 -0.333 0.000 0.637 29 V HN 0.624 nan 8.190 nan 0.000 0.444 30 L N -1.224 119.986 121.223 -0.021 0.000 2.079 30 L HA -0.212 4.124 4.340 -0.006 0.000 0.210 30 L C 2.382 179.167 176.870 -0.141 0.000 1.081 30 L CA 1.987 56.813 54.840 -0.022 0.000 0.752 30 L CB -0.657 41.396 42.059 -0.011 0.000 0.896 30 L HN 0.415 nan 8.230 nan 0.000 0.433 31 F N 0.830 120.529 119.950 -0.419 0.000 2.069 31 F HA -0.267 4.256 4.527 -0.006 0.000 0.298 31 F C 2.318 177.814 175.800 -0.507 0.000 1.113 31 F CA 1.865 59.337 58.000 -0.879 0.000 1.214 31 F CB -0.382 38.103 39.000 -0.859 0.000 0.978 31 F HN 0.099 nan 8.300 nan 0.000 0.474 32 H N -1.099 117.927 119.070 -0.075 0.000 2.563 32 H HA 0.006 4.558 4.556 -0.007 0.000 0.272 32 H C 1.621 176.885 175.328 -0.107 0.000 1.005 32 H CA 1.173 57.186 56.048 -0.059 0.000 1.171 32 H CB -0.031 29.792 29.762 0.101 0.000 1.351 32 H HN 0.279 nan 8.280 nan 0.000 0.602 33 T N -1.757 112.773 114.554 -0.040 0.000 3.046 33 T HA -0.033 4.313 4.350 -0.006 0.000 0.242 33 T C 1.683 176.361 174.700 -0.037 0.000 1.018 33 T CA 0.993 63.123 62.100 0.049 0.000 1.131 33 T CB 0.246 69.236 68.868 0.204 0.000 0.904 33 T HN 0.381 nan 8.240 nan 0.000 0.459 34 S N -0.238 115.374 115.700 -0.146 0.000 2.893 34 S HA 0.455 4.921 4.470 -0.006 0.000 0.258 34 S C 1.447 175.891 174.600 -0.260 0.000 1.034 34 S CA 0.404 58.523 58.200 -0.136 0.000 1.167 34 S CB 0.231 63.413 63.200 -0.029 0.000 1.137 34 S HN 0.658 nan 8.310 nan 0.000 0.650 35 G N 1.412 109.869 108.800 -0.573 0.000 2.283 35 G HA2 -0.344 3.612 3.960 -0.006 0.000 0.280 35 G HA3 -0.344 3.612 3.960 -0.006 0.000 0.280 35 G C 0.333 175.023 174.900 -0.349 0.000 1.029 35 G CA 0.314 44.961 45.100 -0.754 0.000 0.840 35 G HN 0.853 nan 8.290 nan 0.000 0.505 36 Y N -2.529 117.671 120.300 -0.166 0.000 4.538 36 Y HA -0.196 4.350 4.550 -0.007 0.000 0.225 36 Y C 1.004 176.875 175.900 -0.048 0.000 1.074 36 Y CA 0.512 58.572 58.100 -0.067 0.000 1.942 36 Y CB -2.103 36.367 38.460 0.018 0.000 1.618 36 Y HN 0.570 nan 8.280 nan 0.000 0.642 37 D N 0.865 121.299 120.400 0.057 0.000 2.352 37 D HA 0.202 4.838 4.640 -0.006 0.000 0.245 37 D C 1.340 177.671 176.300 0.052 0.000 1.224 37 D CA 0.769 54.796 54.000 0.045 0.000 0.879 37 D CB 0.907 41.712 40.800 0.009 0.000 1.057 37 D HN 0.355 nan 8.370 nan 0.000 0.491 38 T N 1.030 115.620 114.554 0.059 0.000 2.929 38 T HA -0.192 4.155 4.350 -0.006 0.000 0.271 38 T C 1.144 175.890 174.700 0.077 0.000 1.085 38 T CA 1.118 63.258 62.100 0.067 0.000 1.125 38 T CB -0.041 68.860 68.868 0.056 0.000 0.874 38 T HN 0.476 nan 8.240 nan 0.000 0.494 39 Q N 0.676 120.512 119.800 0.061 0.000 2.198 39 Q HA 0.533 4.869 4.340 -0.006 0.000 0.209 39 Q C 0.508 176.535 176.000 0.046 0.000 0.848 39 Q CA -0.377 55.464 55.803 0.063 0.000 0.974 39 Q CB 0.548 29.315 28.738 0.049 0.000 1.115 39 Q HN 0.647 nan 8.270 nan 0.000 0.494 40 A N 1.098 123.940 122.820 0.037 0.000 2.546 40 A HA 0.273 4.589 4.320 -0.006 0.000 0.243 40 A C -0.066 177.500 177.584 -0.030 0.000 1.063 40 A CA 0.187 52.227 52.037 0.004 0.000 0.757 40 A CB 0.379 19.379 19.000 0.001 0.000 0.991 40 A HN 0.129 nan 8.150 nan 0.000 0.503 41 V N 4.145 124.011 119.914 -0.080 0.000 2.443 41 V HA 0.476 4.592 4.120 -0.006 0.000 0.293 41 V C -0.510 175.490 176.094 -0.156 0.000 1.021 41 V CA -0.385 61.797 62.300 -0.197 0.000 0.848 41 V CB 1.518 33.234 31.823 -0.177 0.000 0.998 41 V HN 0.692 nan 8.190 nan 0.000 0.424 42 V N 4.331 124.138 119.914 -0.179 0.000 2.709 42 V HA 0.524 4.640 4.120 -0.006 0.000 0.308 42 V C -0.442 175.596 176.094 -0.093 0.000 1.062 42 V CA -0.954 61.285 62.300 -0.103 0.000 0.901 42 V CB 2.478 34.265 31.823 -0.060 0.000 1.003 42 V HN 0.817 nan 8.190 nan 0.000 0.425 43 N N 2.933 121.599 118.700 -0.057 0.000 2.518 43 N HA 0.408 5.144 4.740 -0.006 0.000 0.283 43 N C -0.921 174.577 175.510 -0.019 0.000 1.119 43 N CA -0.225 52.806 53.050 -0.031 0.000 0.983 43 N CB 1.413 39.888 38.487 -0.019 0.000 1.139 43 N HN 0.720 nan 8.380 nan 0.000 0.465 44 D N 0.649 121.044 120.400 -0.009 0.000 2.478 44 D HA 0.080 4.716 4.640 -0.006 0.000 0.240 44 D C -0.462 175.834 176.300 -0.007 0.000 1.364 44 D CA -0.384 53.611 54.000 -0.008 0.000 0.987 44 D CB 0.198 40.995 40.800 -0.004 0.000 1.328 44 D HN 0.671 nan 8.370 nan 0.000 0.584 45 N N 3.156 121.849 118.700 -0.011 0.000 2.689 45 N HA -0.301 4.435 4.740 -0.006 0.000 0.263 45 N C 0.892 176.388 175.510 -0.023 0.000 0.987 45 N CA 1.189 54.230 53.050 -0.015 0.000 0.782 45 N CB -0.743 37.736 38.487 -0.013 0.000 0.903 45 N HN 0.814 nan 8.380 nan 0.000 0.547 46 G N -1.492 107.296 108.800 -0.020 0.000 2.176 46 G HA2 -0.277 3.679 3.960 -0.006 0.000 0.253 46 G HA3 -0.277 3.679 3.960 -0.006 0.000 0.253 46 G C 0.015 174.911 174.900 -0.007 0.000 0.979 46 G CA 0.412 45.494 45.100 -0.030 0.000 0.641 46 G HN 0.554 nan 8.290 nan 0.000 0.530 47 S N -0.261 115.446 115.700 0.011 0.000 2.621 47 S HA 0.800 5.267 4.470 -0.006 0.000 0.302 47 S C -0.093 174.546 174.600 0.065 0.000 1.093 47 S CA 0.014 58.245 58.200 0.051 0.000 1.017 47 S CB 1.969 65.182 63.200 0.022 0.000 1.077 47 S HN 0.431 nan 8.310 nan 0.000 0.517 48 T N 2.499 117.124 114.554 0.118 0.000 2.812 48 T HA 0.407 4.753 4.350 -0.006 0.000 0.282 48 T C -0.918 173.803 174.700 0.036 0.000 0.990 48 T CA -0.740 61.363 62.100 0.004 0.000 0.960 48 T CB 1.094 69.945 68.868 -0.028 0.000 0.948 48 T HN 0.519 nan 8.240 nan 0.000 0.438 49 E N 2.037 122.185 120.200 -0.088 0.000 2.179 49 E HA 0.443 4.789 4.350 -0.006 0.000 0.275 49 E C -1.248 175.297 176.600 -0.092 0.000 0.945 49 E CA -0.801 55.650 56.400 0.085 0.000 0.792 49 E CB 1.634 31.399 29.700 0.108 0.000 1.125 49 E HN 0.529 nan 8.360 nan 0.000 0.397 50 Y N 0.491 120.874 120.300 0.139 0.000 2.393 50 Y HA 0.469 5.017 4.550 -0.004 0.000 0.341 50 Y C 0.959 176.945 175.900 0.143 0.000 0.988 50 Y CA -0.084 58.087 58.100 0.118 0.000 1.078 50 Y CB 1.937 40.452 38.460 0.092 0.000 1.203 50 Y HN 0.846 nan 8.280 nan 0.000 0.453 51 G N 1.569 110.515 108.800 0.244 0.000 2.682 51 G HA2 -0.331 3.625 3.960 -0.006 0.000 0.256 51 G HA3 -0.331 3.625 3.960 -0.006 0.000 0.256 51 G C 0.665 175.674 174.900 0.182 0.000 1.333 51 G CA 0.140 45.359 45.100 0.198 0.000 0.904 51 G HN 0.875 nan 8.290 nan 0.000 0.569 52 L N -1.020 120.293 121.223 0.150 0.000 2.034 52 L HA -0.054 4.282 4.340 -0.006 0.000 0.217 52 L C 2.521 179.400 176.870 0.014 0.000 1.077 52 L CA 3.251 58.118 54.840 0.045 0.000 0.769 52 L CB -0.658 41.381 42.059 -0.033 0.000 0.890 52 L HN 0.548 nan 8.230 nan 0.000 0.435 53 F N -1.073 119.001 119.950 0.206 0.000 2.789 53 F HA 0.123 4.647 4.527 -0.005 0.000 0.300 53 F C 1.004 177.123 175.800 0.532 0.000 1.132 53 F CA 0.016 58.252 58.000 0.394 0.000 1.404 53 F CB -0.005 39.193 39.000 0.330 0.000 1.114 53 F HN 0.095 nan 8.300 nan 0.000 0.584 54 Q N 0.896 120.983 119.800 0.478 0.000 2.452 54 Q HA -0.214 4.122 4.340 -0.006 0.000 0.318 54 Q C -0.223 176.035 176.000 0.430 0.000 1.386 54 Q CA 0.554 56.579 55.803 0.369 0.000 0.872 54 Q CB -2.098 26.802 28.738 0.271 0.000 1.151 54 Q HN 0.452 nan 8.270 nan 0.000 0.417 55 I N 0.402 121.216 120.570 0.407 0.000 2.588 55 I HA 0.036 4.202 4.170 -0.006 0.000 0.283 55 I C 1.127 177.487 176.117 0.406 0.000 1.119 55 I CA 0.310 61.779 61.300 0.282 0.000 1.419 55 I CB 1.007 39.096 38.000 0.148 0.000 1.394 55 I HN 0.117 nan 8.210 nan 0.000 0.562 56 S N 3.509 119.491 115.700 0.470 0.000 2.554 56 S HA 0.110 4.576 4.470 -0.006 0.000 0.278 56 S C 0.779 175.616 174.600 0.394 0.000 1.242 56 S CA -0.843 57.639 58.200 0.469 0.000 1.051 56 S CB 0.907 64.399 63.200 0.486 0.000 0.986 56 S HN 0.714 nan 8.310 nan 0.000 0.502 57 D N 3.722 124.313 120.400 0.318 0.000 2.355 57 D HA -0.062 4.574 4.640 -0.006 0.000 0.218 57 D C 1.539 177.881 176.300 0.069 0.000 1.004 57 D CA 0.267 54.378 54.000 0.184 0.000 0.880 57 D CB -0.164 40.772 40.800 0.226 0.000 0.911 57 D HN 0.586 nan 8.370 nan 0.000 0.528 58 R N -0.787 119.699 120.500 -0.024 0.000 2.081 58 R HA -0.079 4.257 4.340 -0.006 0.000 0.235 58 R C 0.770 176.709 176.300 -0.602 0.000 1.131 58 R CA 1.490 57.364 56.100 -0.377 0.000 0.960 58 R CB -0.047 29.914 30.300 -0.565 0.000 0.856 58 R HN 0.203 nan 8.270 nan 0.000 0.436 59 F N -3.874 115.968 119.950 -0.181 0.000 2.815 59 F HA 0.223 4.746 4.527 -0.008 0.000 0.328 59 F C 0.977 176.429 175.800 -0.579 0.000 0.982 59 F CA -0.736 56.958 58.000 -0.509 0.000 1.154 59 F CB -0.152 38.272 39.000 -0.961 0.000 0.980 59 F HN -0.032 nan 8.300 nan 0.000 0.603 60 W N 0.366 121.758 121.300 0.154 0.000 2.580 60 W HA 0.239 4.894 4.660 -0.009 0.000 0.287 60 W C 0.840 177.351 176.519 -0.013 0.000 1.175 60 W CA 0.251 57.619 57.345 0.039 0.000 1.409 60 W CB -0.456 28.983 29.460 -0.036 0.000 1.101 60 W HN -0.051 nan 8.180 nan 0.000 0.558 61 c N 0.264 118.968 118.600 0.172 0.000 2.529 61 c HA 0.699 5.266 4.570 -0.006 0.000 0.329 61 c C -0.064 173.992 174.090 -0.056 0.000 1.194 61 c CA -1.754 54.585 56.329 0.016 0.000 1.779 61 c CB 1.093 43.559 42.510 -0.073 0.000 2.322 61 c HN 0.188 nan 8.230 nan 0.000 0.500 62 K N 1.816 122.158 120.400 -0.097 0.000 2.249 62 K HA 0.500 4.816 4.320 -0.006 0.000 0.280 62 K C 0.210 176.680 176.600 -0.217 0.000 1.033 62 K CA 0.192 56.406 56.287 -0.121 0.000 0.946 62 K CB 0.775 33.219 32.500 -0.094 0.000 1.005 62 K HN 1.026 nan 8.250 nan 0.000 0.469 63 S N 1.706 117.242 115.700 -0.273 0.000 2.475 63 S HA 0.132 4.598 4.470 -0.006 0.000 0.298 63 S C 0.470 174.832 174.600 -0.397 0.000 1.119 63 S CA -0.680 57.294 58.200 -0.377 0.000 1.085 63 S CB 1.641 64.572 63.200 -0.448 0.000 1.028 63 S HN 0.626 nan 8.310 nan 0.000 0.489 64 S N 1.375 116.909 115.700 -0.277 0.000 2.720 64 S HA 0.103 4.569 4.470 -0.006 0.000 0.222 64 S C 0.910 175.394 174.600 -0.193 0.000 0.958 64 S CA -0.166 57.918 58.200 -0.194 0.000 0.943 64 S CB -0.355 62.777 63.200 -0.113 0.000 0.779 64 S HN 0.772 nan 8.310 nan 0.000 0.526 65 E N 0.748 120.736 120.200 -0.352 0.000 2.042 65 E HA 0.167 4.513 4.350 -0.006 0.000 0.189 65 E C 0.135 176.694 176.600 -0.070 0.000 0.974 65 E CA 0.785 57.066 56.400 -0.198 0.000 0.806 65 E CB 0.163 29.771 29.700 -0.153 0.000 0.769 65 E HN 0.766 nan 8.360 nan 0.000 0.451 66 F N -0.635 119.322 119.950 0.012 0.000 2.675 66 F HA 0.616 5.140 4.527 -0.005 0.000 0.324 66 F C -2.608 173.190 175.800 -0.003 0.000 1.106 66 F CA -2.662 55.340 58.000 0.003 0.000 0.970 66 F CB 0.780 39.781 39.000 0.002 0.000 1.385 66 F HN -0.303 nan 8.300 nan 0.000 0.489 67 P HA 0.323 nan 4.420 nan 0.000 0.253 67 P C -1.143 176.237 177.300 0.134 0.000 1.599 67 P CA -0.098 63.067 63.100 0.109 0.000 1.189 67 P CB 1.452 33.187 31.700 0.058 0.000 1.347 68 E N 0.812 121.098 120.200 0.142 0.000 2.318 68 E HA 0.031 4.377 4.350 -0.006 0.000 0.180 68 E C -0.173 176.470 176.600 0.071 0.000 0.931 68 E CA -0.237 56.225 56.400 0.103 0.000 1.396 68 E CB -0.371 29.393 29.700 0.106 0.000 2.229 68 E HN 0.167 nan 8.360 nan 0.000 0.855 69 S N 0.619 116.361 115.700 0.070 0.000 2.563 69 S HA -0.028 4.438 4.470 -0.006 0.000 0.269 69 S C 0.929 175.538 174.600 0.015 0.000 1.364 69 S CA 0.365 58.584 58.200 0.032 0.000 1.010 69 S CB 0.947 64.155 63.200 0.014 0.000 0.877 69 S HN 0.332 nan 8.310 nan 0.000 0.549 70 E N 1.855 122.064 120.200 0.015 0.000 2.268 70 E HA -0.067 4.279 4.350 -0.006 0.000 0.195 70 E C 0.735 177.321 176.600 -0.023 0.000 0.995 70 E CA 0.541 56.939 56.400 -0.004 0.000 0.836 70 E CB -0.373 29.320 29.700 -0.011 0.000 0.763 70 E HN 0.792 nan 8.360 nan 0.000 0.491 71 N N 0.354 119.044 118.700 -0.017 0.000 2.689 71 N HA -0.257 4.479 4.740 -0.006 0.000 0.263 71 N C 0.434 175.947 175.510 0.005 0.000 0.987 71 N CA -0.098 52.951 53.050 -0.003 0.000 0.782 71 N CB -0.697 37.783 38.487 -0.012 0.000 0.903 71 N HN 0.244 nan 8.380 nan 0.000 0.547 72 I N -0.631 119.931 120.570 -0.014 0.000 2.335 72 I HA -0.326 3.840 4.170 -0.006 0.000 0.251 72 I C 2.055 178.237 176.117 0.109 0.000 1.129 72 I CA 1.177 62.483 61.300 0.010 0.000 1.402 72 I CB -0.266 37.670 38.000 -0.107 0.000 1.069 72 I HN 0.577 nan 8.210 nan 0.000 0.424 73 c N 0.874 119.569 118.600 0.157 0.000 2.562 73 c HA 0.200 4.766 4.570 -0.006 0.000 0.266 73 c C 1.738 175.850 174.090 0.037 0.000 1.382 73 c CA 0.436 56.830 56.329 0.109 0.000 1.742 73 c CB -1.437 41.137 42.510 0.107 0.000 1.812 73 c HN 0.759 nan 8.230 nan 0.000 0.559 74 G N 1.338 110.153 108.800 0.024 0.000 2.371 74 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.299 74 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.299 74 G C -0.556 174.334 174.900 -0.016 0.000 1.014 74 G CA 0.692 45.791 45.100 -0.001 0.000 1.097 74 G HN 0.548 nan 8.290 nan 0.000 0.512 75 I N -0.507 120.050 120.570 -0.023 0.000 2.752 75 I HA 0.672 4.838 4.170 -0.006 0.000 0.295 75 I C 0.187 176.262 176.117 -0.070 0.000 1.219 75 I CA -0.659 60.615 61.300 -0.043 0.000 1.030 75 I CB 2.042 40.016 38.000 -0.043 0.000 1.259 75 I HN 0.386 nan 8.210 nan 0.000 0.423 76 S N 5.046 120.694 115.700 -0.085 0.000 2.549 76 S HA 0.099 4.565 4.470 -0.006 0.000 0.283 76 S C 1.307 175.794 174.600 -0.188 0.000 1.320 76 S CA -0.133 57.990 58.200 -0.128 0.000 1.058 76 S CB 0.434 63.570 63.200 -0.106 0.000 0.882 76 S HN 0.843 nan 8.310 nan 0.000 0.498 77 c N 3.557 121.962 118.600 -0.325 0.000 2.422 77 c HA -0.045 4.521 4.570 -0.006 0.000 0.279 77 c C 2.176 176.002 174.090 -0.440 0.000 1.305 77 c CA 0.392 56.365 56.329 -0.594 0.000 1.757 77 c CB -1.259 40.461 42.510 -1.317 0.000 1.962 77 c HN 0.856 nan 8.230 nan 0.000 0.499 78 D N 0.719 120.959 120.400 -0.267 0.000 2.263 78 D HA -0.095 4.541 4.640 -0.006 0.000 0.208 78 D C 1.994 178.265 176.300 -0.047 0.000 0.971 78 D CA 0.958 54.900 54.000 -0.098 0.000 0.867 78 D CB -0.327 40.435 40.800 -0.064 0.000 0.929 78 D HN 0.461 nan 8.370 nan 0.000 0.492 79 K N 0.288 120.647 120.400 -0.069 0.000 2.525 79 K HA 0.082 4.398 4.320 -0.006 0.000 0.192 79 K C 1.464 178.061 176.600 -0.004 0.000 1.029 79 K CA 0.061 56.328 56.287 -0.034 0.000 1.029 79 K CB 0.260 32.733 32.500 -0.045 0.000 0.814 79 K HN 0.284 nan 8.250 nan 0.000 0.503 80 L N 0.474 121.704 121.223 0.011 0.000 2.700 80 L HA 0.189 4.525 4.340 -0.006 0.000 0.234 80 L C 1.170 178.118 176.870 0.130 0.000 1.156 80 L CA 0.038 54.926 54.840 0.081 0.000 0.946 80 L CB 0.061 42.189 42.059 0.116 0.000 1.216 80 L HN -0.066 nan 8.230 nan 0.000 0.493 81 L N -0.024 121.260 121.223 0.101 0.000 2.857 81 L HA 0.196 4.532 4.340 -0.006 0.000 0.249 81 L C -0.041 176.871 176.870 0.070 0.000 1.172 81 L CA -0.202 54.705 54.840 0.111 0.000 0.980 81 L CB 0.004 42.142 42.059 0.131 0.000 1.299 81 L HN 0.308 nan 8.230 nan 0.000 0.535 82 D N -2.965 117.467 120.400 0.053 0.000 2.616 82 D HA 0.172 4.808 4.640 -0.006 0.000 0.260 82 D C 0.069 176.390 176.300 0.036 0.000 1.158 82 D CA -0.580 53.442 54.000 0.037 0.000 1.085 82 D CB 0.649 41.462 40.800 0.022 0.000 1.222 82 D HN -0.266 nan 8.370 nan 0.000 0.626 83 D N -1.183 119.231 120.400 0.025 0.000 2.340 83 D HA 0.078 4.714 4.640 -0.006 0.000 0.217 83 D C -0.398 175.909 176.300 0.011 0.000 1.081 83 D CA 0.175 54.188 54.000 0.021 0.000 0.842 83 D CB 0.163 40.973 40.800 0.017 0.000 0.934 83 D HN 0.239 nan 8.370 nan 0.000 0.511 84 E N 0.998 121.203 120.200 0.008 0.000 2.044 84 E HA 0.098 4.444 4.350 -0.006 0.000 0.282 84 E C 0.612 177.211 176.600 -0.002 0.000 1.031 84 E CA -0.353 56.045 56.400 -0.004 0.000 0.824 84 E CB 1.623 31.317 29.700 -0.009 0.000 1.076 84 E HN -0.006 nan 8.360 nan 0.000 0.395 85 L N 2.424 123.642 121.223 -0.008 0.000 2.567 85 L HA 0.017 4.353 4.340 -0.006 0.000 0.225 85 L C 1.331 178.178 176.870 -0.038 0.000 1.119 85 L CA 0.644 55.488 54.840 0.006 0.000 0.871 85 L CB -0.256 41.815 42.059 0.021 0.000 1.036 85 L HN 0.335 nan 8.230 nan 0.000 0.459 86 D N 0.585 120.948 120.400 -0.063 0.000 2.178 86 D HA -0.191 4.446 4.640 -0.006 0.000 0.201 86 D C 1.386 177.619 176.300 -0.112 0.000 0.980 86 D CA 1.529 55.471 54.000 -0.096 0.000 0.842 86 D CB 0.154 40.903 40.800 -0.084 0.000 0.948 86 D HN 0.477 nan 8.370 nan 0.000 0.472 87 D N 0.647 120.997 120.400 -0.084 0.000 2.234 87 D HA -0.129 4.507 4.640 -0.006 0.000 0.205 87 D C 1.182 177.407 176.300 -0.126 0.000 0.962 87 D CA 0.671 54.615 54.000 -0.094 0.000 0.855 87 D CB -0.494 40.268 40.800 -0.064 0.000 0.951 87 D HN 0.065 nan 8.370 nan 0.000 0.500 88 D N 0.752 121.086 120.400 -0.110 0.000 2.123 88 D HA -0.032 4.604 4.640 -0.006 0.000 0.200 88 D C 2.197 178.235 176.300 -0.438 0.000 0.976 88 D CA 0.468 54.374 54.000 -0.156 0.000 0.831 88 D CB -0.311 40.520 40.800 0.051 0.000 0.974 88 D HN 0.269 nan 8.370 nan 0.000 0.469 89 I N 1.189 121.518 120.570 -0.402 0.000 2.208 89 I HA -0.285 3.881 4.170 -0.006 0.000 0.245 89 I C 2.380 178.190 176.117 -0.512 0.000 1.097 89 I CA 1.181 62.136 61.300 -0.577 0.000 1.363 89 I CB -0.212 37.575 38.000 -0.355 0.000 1.051 89 I HN -0.031 nan 8.210 nan 0.000 0.413 90 A N -0.585 122.032 122.820 -0.339 0.000 1.933 90 A HA -0.292 4.024 4.320 -0.006 0.000 0.218 90 A C 2.503 179.926 177.584 -0.268 0.000 1.175 90 A CA 1.922 53.793 52.037 -0.278 0.000 0.628 90 A CB -1.296 17.595 19.000 -0.181 0.000 0.814 90 A HN 0.637 nan 8.150 nan 0.000 0.444 91 c N -0.859 117.579 118.600 -0.269 0.000 2.457 91 c HA 0.195 4.761 4.570 -0.006 0.000 0.278 91 c C 3.141 177.039 174.090 -0.321 0.000 1.309 91 c CA 0.978 57.174 56.329 -0.222 0.000 1.735 91 c CB -1.315 41.094 42.510 -0.168 0.000 1.992 91 c HN 0.682 nan 8.230 nan 0.000 0.493 92 A N 0.500 123.032 122.820 -0.481 0.000 1.908 92 A HA -0.205 4.111 4.320 -0.006 0.000 0.218 92 A C 2.239 179.658 177.584 -0.274 0.000 1.181 92 A CA 1.949 53.711 52.037 -0.458 0.000 0.627 92 A CB -0.630 17.700 19.000 -1.117 0.000 0.818 92 A HN 0.759 nan 8.150 nan 0.000 0.445 93 K N -0.355 119.803 120.400 -0.404 0.000 2.032 93 K HA -0.133 4.183 4.320 -0.006 0.000 0.209 93 K C 2.051 178.611 176.600 -0.067 0.000 1.048 93 K CA 1.598 57.636 56.287 -0.416 0.000 0.927 93 K CB -0.183 31.887 32.500 -0.716 0.000 0.712 93 K HN 0.377 nan 8.250 nan 0.000 0.441 94 K N 0.618 120.962 120.400 -0.094 0.000 2.209 94 K HA -0.067 4.249 4.320 -0.006 0.000 0.204 94 K C 2.010 178.585 176.600 -0.040 0.000 1.048 94 K CA 0.870 57.164 56.287 0.012 0.000 0.940 94 K CB -0.009 32.518 32.500 0.044 0.000 0.729 94 K HN 0.191 nan 8.250 nan 0.000 0.451 95 I N 0.796 121.209 120.570 -0.263 0.000 2.333 95 I HA -0.245 3.922 4.170 -0.006 0.000 0.246 95 I C 2.153 178.226 176.117 -0.073 0.000 1.106 95 I CA 0.861 61.830 61.300 -0.551 0.000 1.411 95 I CB -0.181 37.244 38.000 -0.958 0.000 1.082 95 I HN 0.115 nan 8.210 nan 0.000 0.420 96 L N 0.767 122.087 121.223 0.161 0.000 2.012 96 L HA -0.226 4.110 4.340 -0.006 0.000 0.210 96 L C 2.893 179.886 176.870 0.204 0.000 1.073 96 L CA 1.572 56.584 54.840 0.287 0.000 0.748 96 L CB -0.725 41.600 42.059 0.443 0.000 0.891 96 L HN 0.240 nan 8.230 nan 0.000 0.431 97 A N 0.038 122.992 122.820 0.223 0.000 1.902 97 A HA -0.160 4.156 4.320 -0.006 0.000 0.217 97 A C 2.140 179.794 177.584 0.116 0.000 1.181 97 A CA 1.670 53.797 52.037 0.149 0.000 0.623 97 A CB -0.517 18.594 19.000 0.185 0.000 0.818 97 A HN 0.412 nan 8.150 nan 0.000 0.443 98 I N -1.912 118.744 120.570 0.143 0.000 2.556 98 I HA -0.017 4.149 4.170 -0.006 0.000 0.251 98 I C 2.406 178.620 176.117 0.161 0.000 1.105 98 I CA 1.563 62.961 61.300 0.164 0.000 1.436 98 I CB -0.056 38.109 38.000 0.276 0.000 1.139 98 I HN 0.307 nan 8.210 nan 0.000 0.438 99 K N 0.499 121.000 120.400 0.169 0.000 2.306 99 K HA 0.326 4.642 4.320 -0.006 0.000 0.200 99 K C 0.643 177.325 176.600 0.136 0.000 1.083 99 K CA 0.830 57.214 56.287 0.161 0.000 0.959 99 K CB 0.758 33.385 32.500 0.211 0.000 0.994 99 K HN 0.324 nan 8.250 nan 0.000 0.492 100 G N 0.508 109.398 108.800 0.150 0.000 2.541 100 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.686 100 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.686 100 G C 0.061 175.107 174.900 0.243 0.000 1.286 100 G CA -0.313 44.885 45.100 0.164 0.000 0.894 100 G HN 0.132 nan 8.290 nan 0.000 0.575 101 I N 0.400 121.077 120.570 0.179 0.000 2.530 101 I HA -0.035 4.131 4.170 -0.006 0.000 0.257 101 I C 1.890 178.169 176.117 0.270 0.000 1.179 101 I CA 2.188 63.579 61.300 0.152 0.000 1.440 101 I CB -0.203 37.599 38.000 -0.329 0.000 1.087 101 I HN 0.480 nan 8.210 nan 0.000 0.440 102 D N -0.935 119.589 120.400 0.207 0.000 2.392 102 D HA -0.209 4.427 4.640 -0.006 0.000 0.228 102 D C 1.705 178.066 176.300 0.101 0.000 1.003 102 D CA 0.545 54.651 54.000 0.177 0.000 0.917 102 D CB -0.284 40.595 40.800 0.132 0.000 0.890 102 D HN 0.525 nan 8.370 nan 0.000 0.532 103 Y N 0.203 120.480 120.300 -0.038 0.000 2.293 103 Y HA -0.120 4.428 4.550 -0.005 0.000 0.291 103 Y C 0.535 176.166 175.900 -0.449 0.000 1.137 103 Y CA 0.712 58.600 58.100 -0.355 0.000 1.202 103 Y CB 0.063 38.016 38.460 -0.845 0.000 0.990 103 Y HN -0.062 nan 8.280 nan 0.000 0.537 104 W N 3.184 124.477 121.300 -0.011 0.000 2.318 104 W HA 0.204 4.859 4.660 -0.008 0.000 0.362 104 W C 0.682 177.186 176.519 -0.026 0.000 0.978 104 W CA -0.731 56.592 57.345 -0.036 0.000 1.509 104 W CB 0.488 29.989 29.460 0.068 0.000 1.437 104 W HN 0.160 nan 8.180 nan 0.000 0.361 105 K N 1.743 122.146 120.400 0.004 0.000 2.442 105 K HA -0.135 4.181 4.320 -0.006 0.000 0.199 105 K C 1.898 178.539 176.600 0.068 0.000 1.044 105 K CA 1.083 57.385 56.287 0.024 0.000 0.941 105 K CB 0.207 32.683 32.500 -0.041 0.000 0.759 105 K HN 0.331 nan 8.250 nan 0.000 0.472 106 A N 0.184 123.078 122.820 0.123 0.000 2.123 106 A HA -0.108 4.209 4.320 -0.006 0.000 0.214 106 A C 1.790 179.429 177.584 0.093 0.000 1.152 106 A CA 0.416 52.509 52.037 0.093 0.000 0.728 106 A CB -0.357 18.734 19.000 0.151 0.000 0.814 106 A HN 0.356 nan 8.150 nan 0.000 0.464 107 Y N 1.127 121.431 120.300 0.007 0.000 2.089 107 Y HA -0.200 4.347 4.550 -0.005 0.000 0.282 107 Y C 2.218 178.086 175.900 -0.053 0.000 1.139 107 Y CA 2.164 60.231 58.100 -0.054 0.000 1.123 107 Y CB -0.170 38.255 38.460 -0.059 0.000 0.980 107 Y HN 0.119 nan 8.280 nan 0.000 0.493 108 K N -0.064 120.238 120.400 -0.163 0.000 2.009 108 K HA -0.150 4.166 4.320 -0.006 0.000 0.210 108 K C -0.156 176.325 176.600 -0.198 0.000 1.049 108 K CA 2.035 58.175 56.287 -0.246 0.000 0.929 108 K CB -1.934 30.516 32.500 -0.084 0.000 0.714 108 K HN 0.402 nan 8.250 nan 0.000 0.440 109 P HA -0.070 nan 4.420 nan 0.000 0.218 109 P C 1.152 178.372 177.300 -0.133 0.000 1.152 109 P CA 1.253 64.286 63.100 -0.112 0.000 0.826 109 P CB 0.131 31.780 31.700 -0.085 0.000 0.790 110 M N -1.653 117.848 119.600 -0.165 0.000 2.367 110 M HA 0.130 4.606 4.480 -0.006 0.000 0.256 110 M C 0.828 177.087 176.300 -0.069 0.000 1.091 110 M CA 0.319 55.512 55.300 -0.179 0.000 1.049 110 M CB -0.714 31.591 32.600 -0.491 0.000 1.406 110 M HN -0.033 nan 8.290 nan 0.000 0.498 111 c N -0.318 118.198 118.600 -0.141 0.000 2.859 111 c HA 0.346 4.912 4.570 -0.006 0.000 0.256 111 c C 1.809 175.754 174.090 -0.243 0.000 1.660 111 c CA -0.348 55.899 56.329 -0.136 0.000 1.755 111 c CB -0.979 41.456 42.510 -0.125 0.000 3.127 111 c HN 0.350 nan 8.230 nan 0.000 0.494 112 S N 1.561 117.129 115.700 -0.220 0.000 2.575 112 S HA 0.083 4.549 4.470 -0.006 0.000 0.215 112 S C 0.495 175.041 174.600 -0.091 0.000 0.966 112 S CA 0.274 58.341 58.200 -0.221 0.000 0.911 112 S CB 0.043 63.118 63.200 -0.208 0.000 0.780 112 S HN 0.932 nan 8.310 nan 0.000 0.514 113 E N -0.575 119.608 120.200 -0.029 0.000 2.416 113 E HA 0.490 4.836 4.350 -0.006 0.000 0.280 113 E C -1.274 175.372 176.600 0.075 0.000 1.055 113 E CA -1.186 55.224 56.400 0.016 0.000 0.825 113 E CB 0.471 30.173 29.700 0.003 0.000 1.312 113 E HN -0.129 nan 8.360 nan 0.000 0.452 114 K N 0.942 121.387 120.400 0.075 0.000 3.162 114 K HA -0.185 4.131 4.320 -0.006 0.000 0.268 114 K C 0.409 177.125 176.600 0.194 0.000 1.062 114 K CA 0.673 57.018 56.287 0.096 0.000 0.769 114 K CB -1.734 30.812 32.500 0.077 0.000 1.274 114 K HN 0.583 nan 8.250 nan 0.000 0.478 115 L N 0.089 121.427 121.223 0.193 0.000 2.313 115 L HA -0.087 4.249 4.340 -0.006 0.000 0.214 115 L C 2.180 179.214 176.870 0.273 0.000 1.119 115 L CA 0.587 55.607 54.840 0.299 0.000 0.809 115 L CB -0.198 41.968 42.059 0.178 0.000 0.933 115 L HN 0.239 nan 8.230 nan 0.000 0.449 116 E N 0.966 121.248 120.200 0.138 0.000 2.153 116 E HA -0.261 4.086 4.350 -0.006 0.000 0.194 116 E C 2.118 178.738 176.600 0.033 0.000 0.988 116 E CA 1.337 57.787 56.400 0.083 0.000 0.811 116 E CB -0.205 29.520 29.700 0.041 0.000 0.746 116 E HN 0.700 nan 8.360 nan 0.000 0.466 117 Q N -0.719 119.048 119.800 -0.054 0.000 2.291 117 Q HA -0.160 4.176 4.340 -0.006 0.000 0.206 117 Q C 1.358 177.164 176.000 -0.325 0.000 0.976 117 Q CA 1.264 56.919 55.803 -0.248 0.000 0.875 117 Q CB -0.609 27.872 28.738 -0.428 0.000 0.927 117 Q HN 0.305 nan 8.270 nan 0.000 0.450 118 W N 1.560 122.869 121.300 0.015 0.000 3.256 118 W HA 0.231 4.888 4.660 -0.006 0.000 0.269 118 W C 0.905 177.449 176.519 0.041 0.000 1.310 118 W CA -0.705 56.661 57.345 0.034 0.000 1.673 118 W CB 0.351 29.848 29.460 0.062 0.000 1.115 118 W HN 0.018 nan 8.180 nan 0.000 0.686 119 R N 1.015 121.619 120.500 0.173 0.000 2.641 119 R HA 0.148 4.484 4.340 -0.006 0.000 0.269 119 R C -0.051 176.298 176.300 0.082 0.000 1.074 119 R CA -0.334 55.840 56.100 0.123 0.000 1.133 119 R CB 0.572 30.918 30.300 0.078 0.000 1.029 119 R HN 0.022 nan 8.270 nan 0.000 0.488 120 c N 5.192 123.835 118.600 0.072 0.000 2.322 120 c HA 0.212 4.778 4.570 -0.006 0.000 0.343 120 c C 0.400 174.502 174.090 0.020 0.000 1.190 120 c CA -0.731 55.623 56.329 0.041 0.000 1.704 120 c CB -0.504 42.029 42.510 0.037 0.000 2.293 120 c HN 0.755 nan 8.230 nan 0.000 0.523 121 E N 3.798 124.001 120.200 0.005 0.000 2.379 121 E HA 0.076 4.423 4.350 -0.006 0.000 0.209 121 E C 0.258 176.853 176.600 -0.008 0.000 1.284 121 E CA 0.346 56.743 56.400 -0.005 0.000 1.333 121 E CB -0.326 29.363 29.700 -0.018 0.000 1.307 121 E HN 0.594 nan 8.360 nan 0.000 0.441 122 K N 1.469 121.865 120.400 -0.007 0.000 2.156 122 K HA 0.418 4.734 4.320 -0.006 0.000 0.271 122 K C -1.617 174.973 176.600 -0.016 0.000 0.995 122 K CA -1.632 54.646 56.287 -0.015 0.000 0.890 122 K CB 0.739 33.226 32.500 -0.022 0.000 1.073 122 K HN 0.020 nan 8.250 nan 0.000 0.454 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 123 P CB 0.000 31.691 31.700 -0.015 0.000 0.726