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 1nf5_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 0.000 174.730 174.700 0.050 0.000 1.109 1 T CA 0.000 62.124 62.100 0.040 0.000 1.349 1 T CB 0.000 68.888 68.868 0.034 0.000 0.612 2 E N 2.517 122.751 120.200 0.057 0.000 2.089 2 E HA 0.414 4.722 4.350 -0.070 0.000 0.284 2 E C -0.083 176.570 176.600 0.089 0.000 1.023 2 E CA -0.372 56.079 56.400 0.085 0.000 0.819 2 E CB 0.873 30.624 29.700 0.084 0.000 1.076 2 E HN 0.364 nan 8.360 nan 0.000 0.396 3 L N 1.844 123.124 121.223 0.095 0.000 2.469 3 L HA 0.326 4.624 4.340 -0.070 0.000 0.253 3 L C 1.082 177.968 176.870 0.026 0.000 1.143 3 L CA -0.669 54.185 54.840 0.023 0.000 0.804 3 L CB 0.636 42.660 42.059 -0.058 0.000 1.214 3 L HN 0.501 nan 8.230 nan 0.000 0.476 4 T N -3.313 111.198 114.554 -0.072 0.000 2.927 4 T HA 0.192 4.500 4.350 -0.070 0.000 0.281 4 T C 0.782 175.278 174.700 -0.339 0.000 0.998 4 T CA -0.780 61.279 62.100 -0.067 0.000 1.019 4 T CB 1.615 70.453 68.868 -0.051 0.000 1.061 4 T HN 0.667 nan 8.240 nan 0.000 0.518 5 K N -0.171 120.082 120.400 -0.247 0.000 2.074 5 K HA -0.149 4.129 4.320 -0.070 0.000 0.209 5 K C 2.049 178.451 176.600 -0.329 0.000 1.048 5 K CA 1.781 57.853 56.287 -0.359 0.000 0.926 5 K CB -0.619 31.935 32.500 0.090 0.000 0.713 5 K HN 0.727 nan 8.250 nan 0.000 0.444 6 c N 0.920 119.363 118.600 -0.263 0.000 2.440 6 c HA -0.003 4.525 4.570 -0.070 0.000 0.278 6 c C 2.386 176.160 174.090 -0.526 0.000 1.295 6 c CA 0.688 56.768 56.329 -0.414 0.000 1.738 6 c CB -0.531 41.778 42.510 -0.336 0.000 1.987 6 c HN 0.525 nan 8.230 nan 0.000 0.492 7 K N 0.429 120.649 120.400 -0.300 0.000 2.009 7 K HA -0.150 4.128 4.320 -0.070 0.000 0.210 7 K C 1.901 178.385 176.600 -0.193 0.000 1.049 7 K CA 1.462 57.645 56.287 -0.173 0.000 0.929 7 K CB -0.470 31.963 32.500 -0.112 0.000 0.714 7 K HN 0.301 nan 8.250 nan 0.000 0.440 8 V N 1.398 121.133 119.914 -0.298 0.000 2.252 8 V HA -0.303 3.775 4.120 -0.070 0.000 0.249 8 V C 2.206 178.182 176.094 -0.197 0.000 1.056 8 V CA 2.135 64.260 62.300 -0.290 0.000 1.022 8 V CB -0.521 30.983 31.823 -0.531 0.000 0.641 8 V HN 0.309 nan 8.190 nan 0.000 0.445 9 S N -1.247 114.320 115.700 -0.222 0.000 2.370 9 S HA -0.266 4.162 4.470 -0.070 0.000 0.226 9 S C 1.747 176.336 174.600 -0.018 0.000 1.033 9 S CA 1.990 60.122 58.200 -0.113 0.000 1.011 9 S CB -0.539 62.586 63.200 -0.126 0.000 0.852 9 S HN 0.767 nan 8.310 nan 0.000 0.457 10 H N 0.957 120.002 119.070 -0.042 0.000 2.357 10 H HA 0.051 4.565 4.556 -0.071 0.000 0.301 10 H C 2.495 177.801 175.328 -0.036 0.000 1.082 10 H CA 0.827 56.856 56.048 -0.031 0.000 1.342 10 H CB -0.177 29.568 29.762 -0.030 0.000 1.389 10 H HN 0.451 nan 8.280 nan 0.000 0.511 11 A N 1.409 124.275 122.820 0.077 0.000 1.972 11 A HA -0.106 4.172 4.320 -0.070 0.000 0.219 11 A C 2.094 179.675 177.584 -0.004 0.000 1.169 11 A CA 1.429 53.480 52.037 0.022 0.000 0.635 11 A CB -0.653 18.344 19.000 -0.004 0.000 0.810 11 A HN 0.601 nan 8.150 nan 0.000 0.446 12 I N -4.132 116.425 120.570 -0.021 0.000 3.914 12 I HA 0.331 4.459 4.170 -0.070 0.000 0.333 12 I C 1.365 177.452 176.117 -0.049 0.000 1.449 12 I CA 0.237 61.505 61.300 -0.054 0.000 1.135 12 I CB 0.056 38.003 38.000 -0.089 0.000 1.073 12 I HN 0.077 nan 8.210 nan 0.000 0.401 13 K N 2.260 122.659 120.400 -0.002 0.000 2.127 13 K HA -0.309 3.969 4.320 -0.070 0.000 0.208 13 K C 1.661 178.261 176.600 -0.000 0.000 1.047 13 K CA 2.500 58.798 56.287 0.020 0.000 0.927 13 K CB -0.250 32.273 32.500 0.038 0.000 0.716 13 K HN 0.549 nan 8.250 nan 0.000 0.450 14 D N -0.122 120.259 120.400 -0.032 0.000 2.221 14 D HA -0.173 4.425 4.640 -0.070 0.000 0.204 14 D C 1.681 177.943 176.300 -0.063 0.000 0.982 14 D CA 1.070 55.041 54.000 -0.047 0.000 0.857 14 D CB 0.003 40.758 40.800 -0.076 0.000 0.934 14 D HN 0.418 nan 8.370 nan 0.000 0.475 15 I N -0.119 120.388 120.570 -0.105 0.000 3.251 15 I HA -0.068 4.060 4.170 -0.070 0.000 0.277 15 I C 0.069 176.230 176.117 0.073 0.000 1.268 15 I CA -0.030 61.197 61.300 -0.121 0.000 1.449 15 I CB -0.011 37.774 38.000 -0.358 0.000 1.083 15 I HN -0.048 nan 8.210 nan 0.000 0.464 16 D N 0.865 121.317 120.400 0.087 0.000 2.531 16 D HA 0.112 4.710 4.640 -0.070 0.000 0.239 16 D C 1.231 177.629 176.300 0.164 0.000 1.144 16 D CA 1.393 55.486 54.000 0.154 0.000 0.869 16 D CB 0.480 41.347 40.800 0.112 0.000 1.160 16 D HN 0.445 nan 8.370 nan 0.000 0.484 17 G N 3.104 112.013 108.800 0.181 0.000 2.234 17 G HA2 -0.352 3.566 3.960 -0.070 0.000 0.260 17 G HA3 -0.352 3.566 3.960 -0.070 0.000 0.260 17 G C 0.310 175.298 174.900 0.147 0.000 0.987 17 G CA 0.440 45.621 45.100 0.135 0.000 0.625 17 G HN 0.653 nan 8.290 nan 0.000 0.532 18 Y N 1.366 121.716 120.300 0.084 0.000 2.632 18 Y HA 0.359 4.854 4.550 -0.092 0.000 0.329 18 Y C 1.331 177.278 175.900 0.079 0.000 1.174 18 Y CA 1.187 59.327 58.100 0.066 0.000 1.469 18 Y CB 0.579 39.068 38.460 0.048 0.000 1.242 18 Y HN 0.394 nan 8.280 nan 0.000 0.540 19 Q N 4.108 123.626 119.800 -0.470 0.000 2.481 19 Q HA -0.220 4.078 4.340 -0.070 0.000 0.258 19 Q C 0.852 176.792 176.000 -0.100 0.000 0.961 19 Q CA 1.635 57.256 55.803 -0.303 0.000 1.121 19 Q CB -1.626 27.001 28.738 -0.186 0.000 1.503 19 Q HN 1.499 nan 8.270 nan 0.000 0.544 20 G N -1.489 107.279 108.800 -0.053 0.000 2.143 20 G HA2 -0.269 3.649 3.960 -0.070 0.000 0.248 20 G HA3 -0.269 3.649 3.960 -0.070 0.000 0.248 20 G C -0.042 174.859 174.900 0.002 0.000 0.991 20 G CA 0.099 45.192 45.100 -0.013 0.000 0.689 20 G HN 0.367 nan 8.290 nan 0.000 0.522 21 I N 1.972 122.558 120.570 0.027 0.000 2.336 21 I HA 0.461 4.589 4.170 -0.070 0.000 0.292 21 I C 1.155 177.327 176.117 0.092 0.000 0.991 21 I CA -0.840 60.437 61.300 -0.038 0.000 1.227 21 I CB 0.973 38.848 38.000 -0.207 0.000 1.366 21 I HN 0.374 nan 8.210 nan 0.000 0.466 22 S N 6.318 122.055 115.700 0.062 0.000 2.645 22 S HA 0.257 4.685 4.470 -0.070 0.000 0.266 22 S C 1.048 175.769 174.600 0.201 0.000 1.258 22 S CA -0.571 57.705 58.200 0.127 0.000 0.990 22 S CB 1.323 64.581 63.200 0.097 0.000 0.967 22 S HN 0.555 nan 8.310 nan 0.000 0.556 23 L N 0.703 122.050 121.223 0.206 0.000 2.201 23 L HA 0.041 4.339 4.340 -0.070 0.000 0.212 23 L C 2.075 179.063 176.870 0.198 0.000 1.105 23 L CA 1.416 56.394 54.840 0.230 0.000 0.775 23 L CB -1.411 40.742 42.059 0.158 0.000 0.913 23 L HN 0.796 nan 8.230 nan 0.000 0.440 24 L N -0.753 120.567 121.223 0.162 0.000 2.056 24 L HA -0.218 4.080 4.340 -0.070 0.000 0.207 24 L C 2.394 179.307 176.870 0.072 0.000 1.078 24 L CA 1.206 56.156 54.840 0.183 0.000 0.749 24 L CB -0.464 41.712 42.059 0.195 0.000 0.901 24 L HN 0.287 nan 8.230 nan 0.000 0.433 25 E N -0.602 119.610 120.200 0.020 0.000 2.077 25 E HA -0.231 4.077 4.350 -0.070 0.000 0.193 25 E C 2.085 178.553 176.600 -0.219 0.000 0.989 25 E CA 1.432 57.774 56.400 -0.095 0.000 0.800 25 E CB -0.153 29.520 29.700 -0.045 0.000 0.746 25 E HN 0.467 nan 8.360 nan 0.000 0.452 26 W N 0.878 122.125 121.300 -0.088 0.000 2.379 26 W HA -0.147 4.541 4.660 0.047 0.000 0.307 26 W C 2.636 179.058 176.519 -0.162 0.000 1.200 26 W CA 1.000 58.257 57.345 -0.145 0.000 1.297 26 W CB -0.197 29.201 29.460 -0.103 0.000 1.140 26 W HN 0.076 nan 8.180 nan 0.000 0.507 27 A N -0.690 122.213 122.820 0.138 0.000 1.908 27 A HA -0.308 3.970 4.320 -0.070 0.000 0.218 27 A C 1.903 179.351 177.584 -0.228 0.000 1.181 27 A CA 1.862 53.982 52.037 0.139 0.000 0.627 27 A CB -1.580 17.578 19.000 0.263 0.000 0.818 27 A HN 0.486 nan 8.150 nan 0.000 0.445 28 c N -1.084 117.001 118.600 -0.859 0.000 2.436 28 c HA -0.060 4.468 4.570 -0.070 0.000 0.277 28 c C 2.681 176.394 174.090 -0.630 0.000 1.241 28 c CA 1.340 56.631 56.329 -1.731 0.000 1.721 28 c CB -1.411 40.193 42.510 -1.510 0.000 2.043 28 c HN 0.425 nan 8.230 nan 0.000 0.472 29 V N 1.533 121.263 119.914 -0.308 0.000 2.287 29 V HA -0.245 3.833 4.120 -0.070 0.000 0.248 29 V C 2.495 178.568 176.094 -0.034 0.000 1.053 29 V CA 2.462 64.699 62.300 -0.104 0.000 1.027 29 V CB -0.764 30.921 31.823 -0.230 0.000 0.646 29 V HN 0.617 nan 8.190 nan 0.000 0.447 30 L N -1.327 119.894 121.223 -0.003 0.000 2.131 30 L HA -0.177 4.121 4.340 -0.070 0.000 0.210 30 L C 2.388 179.149 176.870 -0.182 0.000 1.092 30 L CA 1.674 56.513 54.840 -0.003 0.000 0.759 30 L CB -0.654 41.446 42.059 0.069 0.000 0.903 30 L HN 0.370 nan 8.230 nan 0.000 0.435 31 F N 0.515 120.176 119.950 -0.482 0.000 2.102 31 F HA -0.249 4.231 4.527 -0.080 0.000 0.298 31 F C 2.721 178.193 175.800 -0.545 0.000 1.105 31 F CA 1.733 59.179 58.000 -0.923 0.000 1.239 31 F CB -0.293 38.195 39.000 -0.853 0.000 0.991 31 F HN 0.136 nan 8.300 nan 0.000 0.474 32 H N -1.248 117.632 119.070 -0.317 0.000 2.529 32 H HA 0.027 4.536 4.556 -0.079 0.000 0.277 32 H C 2.095 177.299 175.328 -0.206 0.000 0.999 32 H CA 1.470 57.365 56.048 -0.254 0.000 1.256 32 H CB -0.470 29.274 29.762 -0.031 0.000 1.402 32 H HN 0.289 nan 8.280 nan 0.000 0.566 33 T N -0.037 114.485 114.554 -0.053 0.000 2.851 33 T HA -0.074 4.234 4.350 -0.070 0.000 0.262 33 T C 1.938 176.612 174.700 -0.045 0.000 1.043 33 T CA 1.635 63.755 62.100 0.033 0.000 1.140 33 T CB 0.051 69.029 68.868 0.185 0.000 0.872 33 T HN 0.452 nan 8.240 nan 0.000 0.446 34 S N -0.924 114.692 115.700 -0.140 0.000 2.817 34 S HA 0.452 4.880 4.470 -0.070 0.000 0.262 34 S C 1.473 175.936 174.600 -0.229 0.000 1.051 34 S CA 0.494 58.619 58.200 -0.125 0.000 1.185 34 S CB 0.369 63.553 63.200 -0.027 0.000 1.152 34 S HN 0.654 nan 8.310 nan 0.000 0.653 35 G N 1.257 109.752 108.800 -0.509 0.000 2.179 35 G HA2 -0.330 3.588 3.960 -0.070 0.000 0.257 35 G HA3 -0.330 3.588 3.960 -0.070 0.000 0.257 35 G C 0.324 175.075 174.900 -0.248 0.000 1.010 35 G CA 0.227 44.938 45.100 -0.648 0.000 0.736 35 G HN 0.871 nan 8.290 nan 0.000 0.513 36 Y N -2.104 118.125 120.300 -0.117 0.000 4.490 36 Y HA -0.169 4.332 4.550 -0.082 0.000 0.233 36 Y C 0.816 176.695 175.900 -0.035 0.000 1.101 36 Y CA 0.451 58.523 58.100 -0.047 0.000 2.010 36 Y CB -2.151 36.331 38.460 0.036 0.000 1.622 36 Y HN 0.564 nan 8.280 nan 0.000 0.675 37 D N 0.728 121.179 120.400 0.086 0.000 2.380 37 D HA 0.265 4.863 4.640 -0.070 0.000 0.230 37 D C 1.279 177.614 176.300 0.057 0.000 1.154 37 D CA 0.634 54.669 54.000 0.058 0.000 0.859 37 D CB 0.920 41.732 40.800 0.021 0.000 1.045 37 D HN 0.302 nan 8.370 nan 0.000 0.495 38 T N 0.878 115.469 114.554 0.062 0.000 3.077 38 T HA -0.145 4.163 4.350 -0.070 0.000 0.269 38 T C 1.116 175.866 174.700 0.084 0.000 1.146 38 T CA 1.029 63.172 62.100 0.071 0.000 1.091 38 T CB -0.032 68.873 68.868 0.062 0.000 0.892 38 T HN 0.427 nan 8.240 nan 0.000 0.533 39 Q N 0.329 120.170 119.800 0.069 0.000 2.179 39 Q HA 0.547 4.845 4.340 -0.070 0.000 0.213 39 Q C 0.530 176.564 176.000 0.056 0.000 0.833 39 Q CA -0.440 55.406 55.803 0.072 0.000 0.990 39 Q CB 0.712 29.483 28.738 0.056 0.000 1.132 39 Q HN 0.651 nan 8.270 nan 0.000 0.493 40 A N 0.805 123.653 122.820 0.048 0.000 2.546 40 A HA 0.272 4.550 4.320 -0.070 0.000 0.243 40 A C -0.176 177.402 177.584 -0.009 0.000 1.063 40 A CA 0.255 52.301 52.037 0.016 0.000 0.757 40 A CB 0.372 19.379 19.000 0.011 0.000 0.991 40 A HN 0.129 nan 8.150 nan 0.000 0.503 41 V N 4.199 124.076 119.914 -0.062 0.000 2.482 41 V HA 0.456 4.534 4.120 -0.070 0.000 0.295 41 V C -0.452 175.556 176.094 -0.144 0.000 1.026 41 V CA -0.396 61.804 62.300 -0.167 0.000 0.856 41 V CB 1.540 33.267 31.823 -0.160 0.000 1.001 41 V HN 0.711 nan 8.190 nan 0.000 0.424 42 V N 4.347 124.161 119.914 -0.167 0.000 2.735 42 V HA 0.506 4.584 4.120 -0.070 0.000 0.310 42 V C -0.104 175.921 176.094 -0.116 0.000 1.061 42 V CA -0.810 61.425 62.300 -0.109 0.000 0.913 42 V CB 2.250 34.033 31.823 -0.067 0.000 1.005 42 V HN 0.878 nan 8.190 nan 0.000 0.428 43 N N 2.083 120.733 118.700 -0.084 0.000 2.487 43 N HA 0.297 4.995 4.740 -0.070 0.000 0.292 43 N C -1.677 173.799 175.510 -0.057 0.000 1.108 43 N CA -0.237 52.770 53.050 -0.071 0.000 0.956 43 N CB 1.585 40.036 38.487 -0.059 0.000 1.176 43 N HN 0.773 nan 8.380 nan 0.000 0.484 44 D N 1.512 121.881 120.400 -0.052 0.000 2.365 44 D HA 0.088 4.686 4.640 -0.070 0.000 0.235 44 D C -0.964 175.304 176.300 -0.053 0.000 1.368 44 D CA -0.297 53.674 54.000 -0.049 0.000 1.001 44 D CB -0.127 40.645 40.800 -0.045 0.000 1.364 44 D HN 0.814 nan 8.370 nan 0.000 0.577 45 N N 2.329 120.998 118.700 -0.051 0.000 2.676 45 N HA -0.247 4.451 4.740 -0.070 0.000 0.290 45 N C 1.018 176.483 175.510 -0.075 0.000 1.109 45 N CA 0.884 53.900 53.050 -0.057 0.000 0.779 45 N CB -1.033 37.423 38.487 -0.052 0.000 0.947 45 N HN 0.683 nan 8.380 nan 0.000 0.566 46 G N -0.462 108.291 108.800 -0.077 0.000 2.245 46 G HA2 -0.370 3.548 3.960 -0.070 0.000 0.264 46 G HA3 -0.370 3.548 3.960 -0.070 0.000 0.264 46 G C 0.200 175.026 174.900 -0.123 0.000 0.985 46 G CA 0.652 45.689 45.100 -0.106 0.000 0.625 46 G HN 0.805 nan 8.290 nan 0.000 0.536 47 S N -0.428 115.218 115.700 -0.090 0.000 2.664 47 S HA 0.809 5.237 4.470 -0.070 0.000 0.304 47 S C -0.160 174.431 174.600 -0.016 0.000 1.099 47 S CA 0.052 58.219 58.200 -0.054 0.000 1.003 47 S CB 2.097 65.268 63.200 -0.049 0.000 1.092 47 S HN 0.471 nan 8.310 nan 0.000 0.525 48 T N 2.060 116.641 114.554 0.046 0.000 2.861 48 T HA 0.456 4.764 4.350 -0.070 0.000 0.287 48 T C -1.029 173.684 174.700 0.021 0.000 1.003 48 T CA -0.687 61.392 62.100 -0.035 0.000 0.977 48 T CB 1.397 70.206 68.868 -0.098 0.000 0.996 48 T HN 0.509 nan 8.240 nan 0.000 0.448 49 E N 1.461 121.602 120.200 -0.098 0.000 2.183 49 E HA 0.476 4.784 4.350 -0.070 0.000 0.271 49 E C -1.316 175.231 176.600 -0.088 0.000 0.919 49 E CA -0.750 55.691 56.400 0.068 0.000 0.781 49 E CB 1.525 31.276 29.700 0.085 0.000 1.140 49 E HN 0.524 nan 8.360 nan 0.000 0.402 50 Y N 0.910 121.296 120.300 0.143 0.000 2.393 50 Y HA 0.538 5.045 4.550 -0.072 0.000 0.341 50 Y C 0.912 176.907 175.900 0.157 0.000 0.988 50 Y CA -0.157 58.022 58.100 0.131 0.000 1.078 50 Y CB 1.960 40.492 38.460 0.120 0.000 1.203 50 Y HN 0.791 nan 8.280 nan 0.000 0.453 51 G N 1.335 110.293 108.800 0.263 0.000 2.698 51 G HA2 -0.297 3.621 3.960 -0.070 0.000 0.233 51 G HA3 -0.297 3.621 3.960 -0.070 0.000 0.233 51 G C 0.446 175.457 174.900 0.184 0.000 1.352 51 G CA -0.051 45.179 45.100 0.217 0.000 0.879 51 G HN 0.809 nan 8.290 nan 0.000 0.567 52 L N -0.880 120.430 121.223 0.145 0.000 2.021 52 L HA 0.043 4.341 4.340 -0.070 0.000 0.215 52 L C 2.518 179.367 176.870 -0.035 0.000 1.074 52 L CA 3.075 57.919 54.840 0.007 0.000 0.760 52 L CB -0.661 41.334 42.059 -0.107 0.000 0.889 52 L HN 0.543 nan 8.230 nan 0.000 0.433 53 F N -1.046 119.034 119.950 0.215 0.000 2.789 53 F HA 0.130 4.601 4.527 -0.093 0.000 0.300 53 F C 0.935 177.061 175.800 0.544 0.000 1.132 53 F CA -0.143 58.099 58.000 0.404 0.000 1.404 53 F CB -0.084 39.120 39.000 0.341 0.000 1.114 53 F HN 0.053 nan 8.300 nan 0.000 0.584 54 Q N 1.044 121.130 119.800 0.476 0.000 2.453 54 Q HA -0.209 4.089 4.340 -0.070 0.000 0.330 54 Q C -0.357 175.901 176.000 0.429 0.000 1.417 54 Q CA 0.593 56.613 55.803 0.362 0.000 0.902 54 Q CB -1.875 27.013 28.738 0.249 0.000 1.154 54 Q HN 0.459 nan 8.270 nan 0.000 0.395 55 I N 0.529 121.355 120.570 0.426 0.000 2.416 55 I HA 0.072 4.200 4.170 -0.070 0.000 0.288 55 I C 1.061 177.432 176.117 0.422 0.000 1.051 55 I CA 0.129 61.627 61.300 0.331 0.000 1.375 55 I CB 1.207 39.336 38.000 0.215 0.000 1.407 55 I HN 0.121 nan 8.210 nan 0.000 0.516 56 S N 4.001 119.987 115.700 0.478 0.000 2.562 56 S HA 0.070 4.498 4.470 -0.070 0.000 0.275 56 S C 0.939 175.797 174.600 0.430 0.000 1.281 56 S CA -0.831 57.650 58.200 0.470 0.000 1.045 56 S CB 0.728 64.201 63.200 0.455 0.000 0.962 56 S HN 0.719 nan 8.310 nan 0.000 0.503 57 D N 3.598 124.227 120.400 0.380 0.000 2.363 57 D HA -0.060 4.538 4.640 -0.070 0.000 0.226 57 D C 1.546 178.008 176.300 0.270 0.000 1.020 57 D CA 0.161 54.338 54.000 0.294 0.000 0.892 57 D CB -0.087 40.926 40.800 0.354 0.000 0.900 57 D HN 0.406 nan 8.370 nan 0.000 0.531 58 R N -0.056 120.543 120.500 0.165 0.000 2.081 58 R HA -0.043 4.255 4.340 -0.070 0.000 0.235 58 R C 0.792 176.919 176.300 -0.288 0.000 1.131 58 R CA 1.433 57.481 56.100 -0.086 0.000 0.960 58 R CB -0.495 29.577 30.300 -0.379 0.000 0.856 58 R HN 0.288 nan 8.270 nan 0.000 0.436 59 F N -4.259 115.667 119.950 -0.040 0.000 2.815 59 F HA 0.246 4.729 4.527 -0.072 0.000 0.328 59 F C 1.052 176.489 175.800 -0.605 0.000 0.982 59 F CA -0.647 57.077 58.000 -0.461 0.000 1.154 59 F CB -0.361 38.077 39.000 -0.937 0.000 0.980 59 F HN -0.059 nan 8.300 nan 0.000 0.603 60 W N 0.324 121.727 121.300 0.173 0.000 2.588 60 W HA 0.269 4.896 4.660 -0.054 0.000 0.277 60 W C 0.841 177.359 176.519 -0.003 0.000 1.221 60 W CA 0.230 57.607 57.345 0.053 0.000 1.355 60 W CB -0.267 29.190 29.460 -0.005 0.000 1.083 60 W HN -0.013 nan 8.180 nan 0.000 0.581 61 c N -0.730 117.968 118.600 0.164 0.000 2.971 61 c HA 0.703 5.231 4.570 -0.070 0.000 0.310 61 c C -0.387 173.676 174.090 -0.046 0.000 1.285 61 c CA -1.795 54.551 56.329 0.027 0.000 1.593 61 c CB 1.310 43.802 42.510 -0.030 0.000 2.076 61 c HN 0.113 nan 8.230 nan 0.000 0.472 62 K N 1.722 122.068 120.400 -0.089 0.000 2.248 62 K HA 0.582 4.860 4.320 -0.070 0.000 0.281 62 K C 0.242 176.781 176.600 -0.102 0.000 1.054 62 K CA 0.220 56.443 56.287 -0.106 0.000 0.903 62 K CB 0.824 33.264 32.500 -0.101 0.000 1.077 62 K HN 1.039 nan 8.250 nan 0.000 0.474 63 S N 1.450 117.121 115.700 -0.048 0.000 2.739 63 S HA 0.203 4.631 4.470 -0.070 0.000 0.306 63 S C 0.952 175.578 174.600 0.043 0.000 1.115 63 S CA -0.390 57.814 58.200 0.006 0.000 0.985 63 S CB 1.536 64.816 63.200 0.133 0.000 1.133 63 S HN 0.625 nan 8.310 nan 0.000 0.541 64 S N -0.266 115.474 115.700 0.067 0.000 2.446 64 S HA 0.016 4.444 4.470 -0.070 0.000 0.225 64 S C 1.103 175.759 174.600 0.093 0.000 1.016 64 S CA 0.479 58.716 58.200 0.062 0.000 0.943 64 S CB -0.722 62.510 63.200 0.053 0.000 0.786 64 S HN 0.779 nan 8.310 nan 0.000 0.508 65 E N -0.205 120.073 120.200 0.130 0.000 2.427 65 E HA 0.131 4.439 4.350 -0.070 0.000 0.196 65 E C -0.497 176.240 176.600 0.229 0.000 1.028 65 E CA 0.345 56.829 56.400 0.140 0.000 0.864 65 E CB 0.102 29.874 29.700 0.120 0.000 0.813 65 E HN 0.551 nan 8.360 nan 0.000 0.514 66 F N 0.175 120.139 119.950 0.023 0.000 2.872 66 F HA 0.318 4.802 4.527 -0.071 0.000 0.363 66 F C -2.680 173.119 175.800 -0.000 0.000 1.357 66 F CA -2.929 55.075 58.000 0.006 0.000 1.174 66 F CB 1.299 40.301 39.000 0.002 0.000 1.860 66 F HN -0.164 nan 8.300 nan 0.000 0.615 67 P HA -0.069 nan 4.420 nan 0.000 0.226 67 P C 1.058 178.204 177.300 -0.257 0.000 1.153 67 P CA 0.986 64.015 63.100 -0.118 0.000 0.777 67 P CB 0.233 31.914 31.700 -0.033 0.000 0.794 68 E N -0.137 119.822 120.200 -0.402 0.000 2.465 68 E HA 0.039 4.347 4.350 -0.070 0.000 0.191 68 E C 0.221 176.374 176.600 -0.747 0.000 1.053 68 E CA -0.210 55.941 56.400 -0.413 0.000 0.869 68 E CB 0.020 29.627 29.700 -0.156 0.000 0.977 68 E HN 0.026 nan 8.360 nan 0.000 0.483 69 S N 0.461 115.437 115.700 -1.208 0.000 2.559 69 S HA -0.091 4.337 4.470 -0.070 0.000 0.282 69 S C 1.009 175.378 174.600 -0.384 0.000 1.336 69 S CA -0.027 57.597 58.200 -0.959 0.000 1.037 69 S CB 1.008 63.839 63.200 -0.615 0.000 0.853 69 S HN 0.238 nan 8.310 nan 0.000 0.523 70 E N 2.526 122.607 120.200 -0.198 0.000 2.204 70 E HA -0.157 4.151 4.350 -0.070 0.000 0.195 70 E C 0.859 177.375 176.600 -0.139 0.000 0.990 70 E CA 1.029 57.350 56.400 -0.132 0.000 0.821 70 E CB -0.337 29.307 29.700 -0.094 0.000 0.750 70 E HN 0.859 nan 8.360 nan 0.000 0.477 71 N N -0.203 118.416 118.700 -0.136 0.000 2.725 71 N HA -0.247 4.451 4.740 -0.070 0.000 0.251 71 N C 0.433 175.907 175.510 -0.060 0.000 1.031 71 N CA 0.126 53.125 53.050 -0.085 0.000 0.720 71 N CB -0.842 37.588 38.487 -0.094 0.000 0.930 71 N HN 0.224 nan 8.380 nan 0.000 0.543 72 I N -0.749 119.764 120.570 -0.096 0.000 2.315 72 I HA -0.359 3.769 4.170 -0.070 0.000 0.251 72 I C 2.141 178.298 176.117 0.066 0.000 1.125 72 I CA 1.366 62.627 61.300 -0.064 0.000 1.392 72 I CB -0.388 37.477 38.000 -0.225 0.000 1.065 72 I HN 0.547 nan 8.210 nan 0.000 0.424 73 c N 0.850 119.531 118.600 0.134 0.000 2.500 73 c HA 0.184 4.712 4.570 -0.070 0.000 0.273 73 c C 1.754 175.862 174.090 0.030 0.000 1.428 73 c CA 0.498 56.890 56.329 0.105 0.000 1.766 73 c CB -1.388 41.195 42.510 0.120 0.000 1.817 73 c HN 0.784 nan 8.230 nan 0.000 0.543 74 G N 1.334 110.138 108.800 0.007 0.000 2.314 74 G HA2 -0.250 3.668 3.960 -0.070 0.000 0.292 74 G HA3 -0.250 3.668 3.960 -0.070 0.000 0.292 74 G C -0.337 174.549 174.900 -0.023 0.000 1.059 74 G CA 0.602 45.691 45.100 -0.017 0.000 0.982 74 G HN 0.637 nan 8.290 nan 0.000 0.505 75 I N -0.839 119.715 120.570 -0.025 0.000 2.913 75 I HA 0.621 4.749 4.170 -0.070 0.000 0.302 75 I C 0.174 176.257 176.117 -0.057 0.000 1.246 75 I CA -0.832 60.447 61.300 -0.036 0.000 1.010 75 I CB 2.019 40.001 38.000 -0.030 0.000 1.259 75 I HN 0.236 nan 8.210 nan 0.000 0.434 76 S N 3.594 119.255 115.700 -0.065 0.000 2.565 76 S HA 0.126 4.554 4.470 -0.070 0.000 0.276 76 S C 1.050 175.563 174.600 -0.146 0.000 1.326 76 S CA -0.499 57.645 58.200 -0.093 0.000 1.045 76 S CB 0.871 64.030 63.200 -0.069 0.000 0.918 76 S HN 0.773 nan 8.310 nan 0.000 0.505 77 c N 3.242 121.684 118.600 -0.263 0.000 2.419 77 c HA -0.031 4.497 4.570 -0.070 0.000 0.281 77 c C 2.112 175.976 174.090 -0.378 0.000 1.336 77 c CA 0.272 56.291 56.329 -0.518 0.000 1.770 77 c CB -1.266 40.500 42.510 -1.240 0.000 1.929 77 c HN 0.843 nan 8.230 nan 0.000 0.509 78 D N 0.975 121.258 120.400 -0.195 0.000 2.265 78 D HA -0.104 4.494 4.640 -0.070 0.000 0.208 78 D C 2.012 178.307 176.300 -0.009 0.000 0.977 78 D CA 0.955 54.931 54.000 -0.040 0.000 0.871 78 D CB -0.380 40.417 40.800 -0.004 0.000 0.925 78 D HN 0.446 nan 8.370 nan 0.000 0.485 79 K N 0.325 120.704 120.400 -0.035 0.000 2.442 79 K HA 0.031 4.309 4.320 -0.070 0.000 0.198 79 K C 1.640 178.250 176.600 0.017 0.000 1.042 79 K CA 0.129 56.411 56.287 -0.008 0.000 0.958 79 K CB 0.057 32.544 32.500 -0.022 0.000 0.766 79 K HN 0.307 nan 8.250 nan 0.000 0.474 80 L N 0.405 121.644 121.223 0.027 0.000 2.628 80 L HA 0.153 4.451 4.340 -0.070 0.000 0.229 80 L C 1.014 177.974 176.870 0.151 0.000 1.137 80 L CA 0.079 54.976 54.840 0.096 0.000 0.909 80 L CB 0.070 42.199 42.059 0.118 0.000 1.137 80 L HN -0.054 nan 8.230 nan 0.000 0.470 81 L N 0.118 121.416 121.223 0.125 0.000 3.110 81 L HA 0.225 4.523 4.340 -0.070 0.000 0.266 81 L C -0.381 176.542 176.870 0.089 0.000 1.257 81 L CA -0.331 54.589 54.840 0.134 0.000 1.038 81 L CB -0.016 42.141 42.059 0.164 0.000 1.395 81 L HN 0.231 nan 8.230 nan 0.000 0.566 82 D N -3.654 116.790 120.400 0.073 0.000 2.654 82 D HA 0.218 4.816 4.640 -0.070 0.000 0.255 82 D C 0.041 176.371 176.300 0.051 0.000 1.101 82 D CA -0.656 53.376 54.000 0.053 0.000 1.116 82 D CB 0.726 41.550 40.800 0.039 0.000 1.348 82 D HN -0.259 nan 8.370 nan 0.000 0.609 83 D N -1.029 119.394 120.400 0.038 0.000 2.328 83 D HA 0.072 4.670 4.640 -0.070 0.000 0.226 83 D C -0.493 175.823 176.300 0.026 0.000 1.066 83 D CA 0.234 54.253 54.000 0.032 0.000 0.861 83 D CB 0.030 40.845 40.800 0.025 0.000 0.912 83 D HN 0.391 nan 8.370 nan 0.000 0.521 84 E N 0.664 120.880 120.200 0.026 0.000 2.035 84 E HA 0.135 4.443 4.350 -0.070 0.000 0.271 84 E C 0.376 176.989 176.600 0.022 0.000 0.953 84 E CA -0.357 56.053 56.400 0.017 0.000 0.777 84 E CB 1.239 30.945 29.700 0.009 0.000 1.104 84 E HN -0.111 nan 8.360 nan 0.000 0.408 85 L N 2.741 123.978 121.223 0.024 0.000 2.591 85 L HA 0.023 4.321 4.340 -0.070 0.000 0.228 85 L C 0.926 177.791 176.870 -0.008 0.000 1.133 85 L CA 0.986 55.849 54.840 0.038 0.000 0.880 85 L CB -0.505 41.591 42.059 0.062 0.000 1.033 85 L HN 0.454 nan 8.230 nan 0.000 0.450 86 D N 0.204 120.588 120.400 -0.028 0.000 2.104 86 D HA -0.224 4.374 4.640 -0.070 0.000 0.194 86 D C 1.683 177.933 176.300 -0.084 0.000 0.994 86 D CA 1.670 55.633 54.000 -0.060 0.000 0.830 86 D CB 0.002 40.773 40.800 -0.048 0.000 0.959 86 D HN 0.454 nan 8.370 nan 0.000 0.452 87 D N 0.208 120.571 120.400 -0.061 0.000 2.183 87 D HA -0.133 4.465 4.640 -0.070 0.000 0.203 87 D C 1.169 177.406 176.300 -0.106 0.000 0.969 87 D CA 0.879 54.835 54.000 -0.073 0.000 0.842 87 D CB -0.640 40.134 40.800 -0.045 0.000 0.957 87 D HN 0.154 nan 8.370 nan 0.000 0.484 88 D N 0.623 120.974 120.400 -0.081 0.000 2.097 88 D HA -0.085 4.513 4.640 -0.070 0.000 0.195 88 D C 2.167 178.211 176.300 -0.425 0.000 0.989 88 D CA 0.927 54.855 54.000 -0.119 0.000 0.827 88 D CB -0.245 40.619 40.800 0.107 0.000 0.966 88 D HN 0.269 nan 8.370 nan 0.000 0.456 89 I N 0.951 121.288 120.570 -0.388 0.000 2.163 89 I HA -0.294 3.834 4.170 -0.070 0.000 0.243 89 I C 2.409 178.244 176.117 -0.469 0.000 1.085 89 I CA 1.153 62.124 61.300 -0.547 0.000 1.347 89 I CB -0.328 37.480 38.000 -0.320 0.000 1.044 89 I HN -0.016 nan 8.210 nan 0.000 0.408 90 A N -0.450 122.187 122.820 -0.305 0.000 1.940 90 A HA -0.287 3.991 4.320 -0.070 0.000 0.219 90 A C 2.509 179.951 177.584 -0.237 0.000 1.176 90 A CA 1.963 53.850 52.037 -0.249 0.000 0.631 90 A CB -1.256 17.650 19.000 -0.157 0.000 0.814 90 A HN 0.634 nan 8.150 nan 0.000 0.446 91 c N -1.004 117.454 118.600 -0.238 0.000 2.466 91 c HA 0.218 4.746 4.570 -0.070 0.000 0.278 91 c C 3.167 177.087 174.090 -0.284 0.000 1.288 91 c CA 0.969 57.186 56.329 -0.188 0.000 1.722 91 c CB -1.254 41.176 42.510 -0.133 0.000 2.017 91 c HN 0.679 nan 8.230 nan 0.000 0.488 92 A N 0.321 122.870 122.820 -0.451 0.000 1.933 92 A HA -0.187 4.091 4.320 -0.070 0.000 0.218 92 A C 2.177 179.620 177.584 -0.235 0.000 1.175 92 A CA 1.862 53.653 52.037 -0.411 0.000 0.628 92 A CB -0.560 17.779 19.000 -1.103 0.000 0.814 92 A HN 0.756 nan 8.150 nan 0.000 0.444 93 K N -0.197 119.993 120.400 -0.349 0.000 2.057 93 K HA -0.121 4.157 4.320 -0.070 0.000 0.207 93 K C 2.051 178.630 176.600 -0.035 0.000 1.049 93 K CA 1.625 57.728 56.287 -0.306 0.000 0.931 93 K CB -0.137 31.965 32.500 -0.662 0.000 0.714 93 K HN 0.441 nan 8.250 nan 0.000 0.440 94 K N 0.666 121.025 120.400 -0.068 0.000 2.057 94 K HA -0.084 4.194 4.320 -0.070 0.000 0.207 94 K C 2.060 178.660 176.600 0.001 0.000 1.049 94 K CA 1.205 57.517 56.287 0.041 0.000 0.931 94 K CB -0.115 32.442 32.500 0.096 0.000 0.714 94 K HN 0.098 nan 8.250 nan 0.000 0.440 95 I N 1.182 121.570 120.570 -0.302 0.000 2.226 95 I HA -0.303 3.825 4.170 -0.070 0.000 0.245 95 I C 2.273 178.325 176.117 -0.107 0.000 1.100 95 I CA 1.204 62.093 61.300 -0.685 0.000 1.374 95 I CB -0.224 37.072 38.000 -1.173 0.000 1.057 95 I HN 0.167 nan 8.210 nan 0.000 0.413 96 L N 0.350 121.667 121.223 0.157 0.000 2.083 96 L HA -0.209 4.089 4.340 -0.070 0.000 0.209 96 L C 2.723 179.714 176.870 0.203 0.000 1.083 96 L CA 1.488 56.503 54.840 0.291 0.000 0.752 96 L CB -0.520 41.793 42.059 0.424 0.000 0.899 96 L HN 0.268 nan 8.230 nan 0.000 0.433 97 A N -0.584 122.365 122.820 0.214 0.000 2.016 97 A HA -0.044 4.234 4.320 -0.070 0.000 0.217 97 A C 2.067 179.723 177.584 0.120 0.000 1.162 97 A CA 0.902 53.030 52.037 0.151 0.000 0.662 97 A CB -0.206 18.907 19.000 0.189 0.000 0.812 97 A HN 0.351 nan 8.150 nan 0.000 0.450 98 I N -1.388 119.271 120.570 0.148 0.000 2.499 98 I HA -0.033 4.095 4.170 -0.070 0.000 0.243 98 I C 2.409 178.621 176.117 0.158 0.000 1.085 98 I CA 1.417 62.817 61.300 0.167 0.000 1.422 98 I CB -0.064 38.108 38.000 0.286 0.000 1.165 98 I HN 0.270 nan 8.210 nan 0.000 0.440 99 K N 0.529 121.039 120.400 0.183 0.000 2.202 99 K HA 0.230 4.508 4.320 -0.070 0.000 0.201 99 K C 0.653 177.334 176.600 0.135 0.000 1.051 99 K CA 0.935 57.324 56.287 0.169 0.000 0.977 99 K CB 0.492 33.131 32.500 0.232 0.000 0.792 99 K HN 0.407 nan 8.250 nan 0.000 0.469 100 G N 0.532 109.415 108.800 0.139 0.000 2.541 100 G HA2 -0.211 3.707 3.960 -0.070 0.000 0.686 100 G HA3 -0.211 3.707 3.960 -0.070 0.000 0.686 100 G C 0.069 175.110 174.900 0.235 0.000 1.286 100 G CA -0.279 44.912 45.100 0.151 0.000 0.894 100 G HN 0.140 nan 8.290 nan 0.000 0.575 101 I N 0.148 120.818 120.570 0.165 0.000 2.423 101 I HA -0.006 4.122 4.170 -0.070 0.000 0.254 101 I C 1.882 178.149 176.117 0.249 0.000 1.151 101 I CA 2.187 63.574 61.300 0.146 0.000 1.421 101 I CB -0.133 37.643 38.000 -0.374 0.000 1.079 101 I HN 0.479 nan 8.210 nan 0.000 0.431 102 D N -0.903 119.606 120.400 0.182 0.000 2.392 102 D HA -0.198 4.400 4.640 -0.070 0.000 0.228 102 D C 1.712 178.085 176.300 0.122 0.000 1.003 102 D CA 0.548 54.649 54.000 0.168 0.000 0.917 102 D CB -0.279 40.599 40.800 0.129 0.000 0.890 102 D HN 0.515 nan 8.370 nan 0.000 0.532 103 Y N 0.373 120.657 120.300 -0.028 0.000 2.181 103 Y HA -0.147 4.355 4.550 -0.079 0.000 0.288 103 Y C 0.571 176.263 175.900 -0.345 0.000 1.146 103 Y CA 0.909 58.831 58.100 -0.296 0.000 1.164 103 Y CB -0.015 37.991 38.460 -0.757 0.000 0.982 103 Y HN -0.059 nan 8.280 nan 0.000 0.515 104 W N 3.376 124.715 121.300 0.065 0.000 2.497 104 W HA 0.161 4.810 4.660 -0.018 0.000 0.354 104 W C 0.846 177.360 176.519 -0.008 0.000 1.111 104 W CA -0.563 56.785 57.345 0.005 0.000 1.510 104 W CB 0.452 29.969 29.460 0.095 0.000 1.466 104 W HN 0.212 nan 8.180 nan 0.000 0.409 105 K N 2.050 122.468 120.400 0.031 0.000 2.360 105 K HA -0.132 4.146 4.320 -0.070 0.000 0.201 105 K C 1.998 178.641 176.600 0.070 0.000 1.046 105 K CA 1.151 57.458 56.287 0.034 0.000 0.945 105 K CB 0.182 32.659 32.500 -0.038 0.000 0.750 105 K HN 0.368 nan 8.250 nan 0.000 0.464 106 A N 0.442 123.328 122.820 0.111 0.000 2.067 106 A HA -0.148 4.130 4.320 -0.070 0.000 0.217 106 A C 1.827 179.448 177.584 0.062 0.000 1.156 106 A CA 0.625 52.699 52.037 0.062 0.000 0.683 106 A CB -0.473 18.584 19.000 0.095 0.000 0.808 106 A HN 0.362 nan 8.150 nan 0.000 0.455 107 Y N 0.992 121.289 120.300 -0.006 0.000 2.053 107 Y HA -0.302 4.174 4.550 -0.123 0.000 0.277 107 Y C 2.252 178.118 175.900 -0.058 0.000 1.159 107 Y CA 2.540 60.602 58.100 -0.063 0.000 1.125 107 Y CB -0.392 38.031 38.460 -0.061 0.000 0.969 107 Y HN 0.219 nan 8.280 nan 0.000 0.492 108 K N 0.332 120.652 120.400 -0.133 0.000 1.985 108 K HA -0.119 4.159 4.320 -0.070 0.000 0.210 108 K C -0.360 176.126 176.600 -0.189 0.000 1.047 108 K CA 2.104 58.257 56.287 -0.223 0.000 0.932 108 K CB -1.553 30.911 32.500 -0.059 0.000 0.716 108 K HN 0.367 nan 8.250 nan 0.000 0.439 109 P HA -0.111 nan 4.420 nan 0.000 0.217 109 P C 0.809 178.030 177.300 -0.132 0.000 1.151 109 P CA 1.365 64.399 63.100 -0.110 0.000 0.828 109 P CB 0.169 31.817 31.700 -0.085 0.000 0.788 110 M N -1.508 117.991 119.600 -0.168 0.000 2.461 110 M HA 0.115 4.553 4.480 -0.070 0.000 0.255 110 M C 1.058 177.324 176.300 -0.057 0.000 1.137 110 M CA 0.456 55.651 55.300 -0.175 0.000 1.086 110 M CB -1.028 31.292 32.600 -0.468 0.000 1.356 110 M HN -0.039 nan 8.290 nan 0.000 0.487 111 c N 0.062 118.571 118.600 -0.151 0.000 2.778 111 c HA 0.380 4.908 4.570 -0.070 0.000 0.252 111 c C 1.747 175.672 174.090 -0.275 0.000 1.693 111 c CA -0.380 55.850 56.329 -0.165 0.000 1.724 111 c CB -1.089 41.302 42.510 -0.199 0.000 3.153 111 c HN 0.376 nan 8.230 nan 0.000 0.493 112 S N 1.388 116.955 115.700 -0.220 0.000 2.535 112 S HA 0.087 4.515 4.470 -0.070 0.000 0.214 112 S C 0.568 175.118 174.600 -0.084 0.000 0.980 112 S CA 0.116 58.188 58.200 -0.213 0.000 0.907 112 S CB 0.120 63.200 63.200 -0.199 0.000 0.790 112 S HN 0.927 nan 8.310 nan 0.000 0.510 113 E N -0.169 120.019 120.200 -0.021 0.000 2.454 113 E HA 0.485 4.793 4.350 -0.070 0.000 0.279 113 E C -1.380 175.267 176.600 0.079 0.000 1.029 113 E CA -1.253 55.160 56.400 0.020 0.000 0.831 113 E CB 0.478 30.182 29.700 0.007 0.000 1.405 113 E HN -0.140 nan 8.360 nan 0.000 0.463 114 K N 0.859 121.300 120.400 0.068 0.000 3.451 114 K HA -0.203 4.075 4.320 -0.070 0.000 0.273 114 K C 0.434 177.137 176.600 0.171 0.000 0.944 114 K CA 0.507 56.840 56.287 0.077 0.000 0.734 114 K CB -1.555 30.977 32.500 0.054 0.000 1.437 114 K HN 0.540 nan 8.250 nan 0.000 0.454 115 L N -0.002 121.331 121.223 0.184 0.000 2.249 115 L HA -0.074 4.224 4.340 -0.070 0.000 0.207 115 L C 2.366 179.389 176.870 0.254 0.000 1.090 115 L CA 0.375 55.409 54.840 0.324 0.000 0.802 115 L CB -0.143 42.038 42.059 0.204 0.000 0.947 115 L HN 0.250 nan 8.230 nan 0.000 0.453 116 E N 1.002 121.267 120.200 0.109 0.000 2.114 116 E HA -0.297 4.011 4.350 -0.070 0.000 0.199 116 E C 2.107 178.700 176.600 -0.011 0.000 1.008 116 E CA 1.788 58.220 56.400 0.052 0.000 0.810 116 E CB -0.227 29.482 29.700 0.014 0.000 0.739 116 E HN 0.668 nan 8.360 nan 0.000 0.456 117 Q N -1.254 118.464 119.800 -0.137 0.000 2.297 117 Q HA -0.173 4.125 4.340 -0.070 0.000 0.208 117 Q C 1.584 177.345 176.000 -0.397 0.000 0.981 117 Q CA 1.568 57.168 55.803 -0.338 0.000 0.876 117 Q CB -0.786 27.615 28.738 -0.563 0.000 0.921 117 Q HN 0.343 nan 8.270 nan 0.000 0.446 118 W N 1.522 122.828 121.300 0.010 0.000 3.180 118 W HA 0.211 4.846 4.660 -0.041 0.000 0.254 118 W C 0.770 177.305 176.519 0.026 0.000 1.318 118 W CA -0.779 56.583 57.345 0.028 0.000 1.608 118 W CB 0.344 29.840 29.460 0.059 0.000 1.124 118 W HN 0.016 nan 8.180 nan 0.000 0.694 119 R N 1.193 121.786 120.500 0.156 0.000 2.491 119 R HA 0.230 4.528 4.340 -0.070 0.000 0.283 119 R C -0.390 175.949 176.300 0.064 0.000 1.072 119 R CA -0.256 55.909 56.100 0.110 0.000 1.048 119 R CB 0.519 30.862 30.300 0.071 0.000 0.983 119 R HN 0.036 nan 8.270 nan 0.000 0.450 120 c N 4.023 122.656 118.600 0.055 0.000 2.319 120 c HA 0.352 4.880 4.570 -0.070 0.000 0.335 120 c C 0.755 174.871 174.090 0.044 0.000 1.274 120 c CA -0.508 55.827 56.329 0.010 0.000 1.806 120 c CB 0.940 43.404 42.510 -0.075 0.000 2.329 120 c HN 1.027 nan 8.230 nan 0.000 0.524 121 E N 1.946 122.168 120.200 0.037 0.000 2.498 121 E HA 0.200 4.508 4.350 -0.070 0.000 0.203 121 E C 0.280 176.923 176.600 0.071 0.000 1.013 121 E CA 0.180 56.609 56.400 0.049 0.000 0.927 121 E CB 0.154 29.869 29.700 0.025 0.000 1.012 121 E HN 0.700 nan 8.360 nan 0.000 0.482 122 K N 1.556 122.016 120.400 0.100 0.000 2.312 122 K HA 0.199 4.477 4.320 -0.070 0.000 0.287 122 K C -2.318 174.419 176.600 0.228 0.000 1.062 122 K CA -1.981 54.391 56.287 0.142 0.000 0.934 122 K CB 0.690 33.270 32.500 0.133 0.000 1.027 122 K HN -0.071 nan 8.250 nan 0.000 0.478 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 123 P CB 0.000 31.688 31.700 -0.019 0.000 0.726