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 1wli_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLPGTFFEVL KNEGVVAIAT QGEDGPHLVN TWNSYLKVLD GNRIVVPVGG DATA SEQUENCE MHKTEANVAR DERVLMTLGS RKVAGRNGPG TGFLIRGSAA FRTDGPEFEA DATA SEQUENCE IARFKWARAA LVITVVSAEQ TY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 L N 5.092 126.252 121.223 -0.105 0.000 2.410 2 L HA 0.482 4.820 4.340 -0.004 0.000 0.273 2 L C -1.936 174.916 176.870 -0.029 0.000 1.144 2 L CA -1.533 53.130 54.840 -0.296 0.000 0.863 2 L CB 0.276 41.965 42.059 -0.616 0.000 1.140 2 L HN 0.098 nan 8.230 nan 0.000 0.463 3 P HA 0.131 nan 4.420 nan 0.000 0.278 3 P C 0.677 178.133 177.300 0.260 0.000 1.258 3 P CA -0.513 62.658 63.100 0.118 0.000 0.811 3 P CB 1.004 32.785 31.700 0.134 0.000 1.063 4 G N 0.564 109.532 108.800 0.281 0.000 2.469 4 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.220 4 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.220 4 G C 1.233 176.307 174.900 0.291 0.000 1.136 4 G CA 1.216 46.509 45.100 0.321 0.000 0.759 4 G HN 0.522 nan 8.290 nan 0.000 0.562 5 T N 0.661 115.371 114.554 0.259 0.000 2.833 5 T HA -0.125 4.222 4.350 -0.004 0.000 0.269 5 T C 1.878 176.711 174.700 0.222 0.000 1.054 5 T CA 1.065 63.340 62.100 0.292 0.000 1.135 5 T CB -0.254 68.870 68.868 0.426 0.000 0.869 5 T HN 0.347 nan 8.240 nan 0.000 0.466 6 F N 1.345 121.130 119.950 -0.275 0.000 2.134 6 F HA -0.048 4.476 4.527 -0.005 0.000 0.299 6 F C 1.561 177.125 175.800 -0.393 0.000 1.097 6 F CA 1.116 58.685 58.000 -0.718 0.000 1.264 6 F CB -0.509 37.762 39.000 -1.215 0.000 1.001 6 F HN 0.095 nan 8.300 nan 0.000 0.479 7 F N 0.913 120.830 119.950 -0.055 0.000 2.293 7 F HA -0.103 4.424 4.527 -0.001 0.000 0.300 7 F C 2.393 178.125 175.800 -0.115 0.000 1.086 7 F CA 1.106 59.034 58.000 -0.120 0.000 1.375 7 F CB -0.688 38.327 39.000 0.026 0.000 1.045 7 F HN -0.018 nan 8.300 nan 0.000 0.516 8 E N 0.263 120.528 120.200 0.108 0.000 2.077 8 E HA -0.146 4.201 4.350 -0.004 0.000 0.193 8 E C 2.621 179.226 176.600 0.008 0.000 0.989 8 E CA 1.092 57.536 56.400 0.072 0.000 0.800 8 E CB -0.766 28.995 29.700 0.102 0.000 0.746 8 E HN 0.223 nan 8.360 nan 0.000 0.452 9 V N 1.771 121.662 119.914 -0.038 0.000 2.332 9 V HA -0.239 3.878 4.120 -0.004 0.000 0.248 9 V C 2.429 178.444 176.094 -0.131 0.000 1.055 9 V CA 1.355 63.616 62.300 -0.065 0.000 1.038 9 V CB -0.473 31.317 31.823 -0.055 0.000 0.651 9 V HN 0.257 nan 8.190 nan 0.000 0.450 10 L N -0.476 120.598 121.223 -0.248 0.000 2.549 10 L HA -0.102 4.236 4.340 -0.004 0.000 0.229 10 L C 2.140 178.978 176.870 -0.053 0.000 1.158 10 L CA 1.039 55.763 54.840 -0.193 0.000 0.842 10 L CB -0.565 41.324 42.059 -0.285 0.000 0.952 10 L HN 0.374 nan 8.230 nan 0.000 0.452 11 K N -0.147 120.240 120.400 -0.022 0.000 2.525 11 K HA 0.048 4.365 4.320 -0.004 0.000 0.192 11 K C 0.117 176.721 176.600 0.007 0.000 1.029 11 K CA 0.253 56.545 56.287 0.008 0.000 1.029 11 K CB 0.045 32.557 32.500 0.020 0.000 0.814 11 K HN 0.357 nan 8.250 nan 0.000 0.503 12 N N 1.008 119.707 118.700 -0.001 0.000 2.265 12 N HA 0.115 4.853 4.740 -0.004 0.000 0.300 12 N C -0.965 174.553 175.510 0.013 0.000 1.148 12 N CA -0.583 52.471 53.050 0.007 0.000 0.772 12 N CB 2.047 40.541 38.487 0.012 0.000 1.434 12 N HN -0.082 nan 8.380 nan 0.000 0.481 13 E N -0.052 120.158 120.200 0.017 0.000 2.349 13 E HA 0.666 5.013 4.350 -0.004 0.000 0.262 13 E C -0.145 176.499 176.600 0.073 0.000 1.088 13 E CA -0.115 56.306 56.400 0.035 0.000 0.899 13 E CB 0.816 30.507 29.700 -0.014 0.000 1.044 13 E HN 0.727 nan 8.360 nan 0.000 0.420 14 G N 0.122 109.013 108.800 0.150 0.000 2.342 14 G HA2 0.327 4.285 3.960 -0.004 0.000 0.297 14 G HA3 0.327 4.285 3.960 -0.004 0.000 0.297 14 G C -1.634 173.398 174.900 0.220 0.000 1.313 14 G CA -0.438 44.759 45.100 0.161 0.000 0.830 14 G HN 0.430 nan 8.290 nan 0.000 0.506 15 V N 0.618 120.577 119.914 0.075 0.000 2.370 15 V HA 0.497 4.615 4.120 -0.004 0.000 0.279 15 V C 0.324 176.356 176.094 -0.103 0.000 1.029 15 V CA -0.582 61.652 62.300 -0.110 0.000 0.870 15 V CB 1.119 32.840 31.823 -0.170 0.000 0.984 15 V HN 0.596 nan 8.190 nan 0.000 0.451 16 V N 4.449 124.278 119.914 -0.143 0.000 2.509 16 V HA 0.749 4.867 4.120 -0.004 0.000 0.284 16 V C 0.514 176.532 176.094 -0.127 0.000 1.047 16 V CA -0.239 62.006 62.300 -0.092 0.000 0.952 16 V CB 1.529 33.315 31.823 -0.062 0.000 0.988 16 V HN 0.987 nan 8.190 nan 0.000 0.469 17 A N 5.993 128.762 122.820 -0.085 0.000 2.355 17 A HA 0.903 5.220 4.320 -0.004 0.000 0.317 17 A C -0.871 176.673 177.584 -0.067 0.000 1.094 17 A CA -0.561 51.417 52.037 -0.098 0.000 0.764 17 A CB 0.958 19.902 19.000 -0.094 0.000 1.230 17 A HN 0.748 nan 8.150 nan 0.000 0.448 18 I N 1.929 122.452 120.570 -0.078 0.000 2.439 18 I HA 0.533 4.701 4.170 -0.004 0.000 0.285 18 I C 0.317 176.401 176.117 -0.054 0.000 1.021 18 I CA -0.389 60.881 61.300 -0.050 0.000 1.091 18 I CB 1.930 39.907 38.000 -0.039 0.000 1.242 18 I HN 0.695 nan 8.210 nan 0.000 0.439 19 A N 4.580 127.382 122.820 -0.030 0.000 2.305 19 A HA 0.882 5.199 4.320 -0.004 0.000 0.322 19 A C 0.029 177.625 177.584 0.021 0.000 1.187 19 A CA -0.364 51.663 52.037 -0.018 0.000 0.825 19 A CB 0.937 19.927 19.000 -0.017 0.000 1.164 19 A HN 0.721 nan 8.150 nan 0.000 0.498 20 T N -0.453 114.132 114.554 0.051 0.000 2.887 20 T HA 0.607 4.955 4.350 -0.004 0.000 0.292 20 T C -0.520 174.226 174.700 0.078 0.000 1.087 20 T CA -0.755 61.391 62.100 0.077 0.000 1.009 20 T CB 1.399 70.337 68.868 0.116 0.000 1.203 20 T HN 0.550 nan 8.240 nan 0.000 0.518 21 Q N 0.519 120.357 119.800 0.064 0.000 2.322 21 Q HA 0.597 4.935 4.340 -0.004 0.000 0.256 21 Q C 0.222 176.250 176.000 0.047 0.000 0.960 21 Q CA -0.092 55.741 55.803 0.049 0.000 0.934 21 Q CB 0.467 29.226 28.738 0.034 0.000 1.200 21 Q HN 1.025 nan 8.270 nan 0.000 0.435 22 G N 2.614 111.441 108.800 0.045 0.000 2.537 22 G HA2 0.155 4.113 3.960 -0.004 0.000 0.297 22 G HA3 0.155 4.113 3.960 -0.004 0.000 0.297 22 G C -0.017 174.886 174.900 0.005 0.000 1.310 22 G CA -0.425 44.686 45.100 0.019 0.000 1.027 22 G HN 0.807 nan 8.290 nan 0.000 0.505 23 E N -1.058 119.136 120.200 -0.010 0.000 2.152 23 E HA -0.050 4.298 4.350 -0.004 0.000 0.192 23 E C -0.041 176.557 176.600 -0.004 0.000 0.983 23 E CA 1.029 57.424 56.400 -0.009 0.000 0.818 23 E CB 0.325 30.015 29.700 -0.018 0.000 0.758 23 E HN 0.383 nan 8.360 nan 0.000 0.467 24 D N -0.660 119.739 120.400 -0.002 0.000 3.060 24 D HA 0.279 4.917 4.640 -0.004 0.000 0.326 24 D C -0.565 175.740 176.300 0.008 0.000 1.253 24 D CA 0.272 54.273 54.000 0.001 0.000 0.737 24 D CB 0.316 41.114 40.800 -0.003 0.000 1.260 24 D HN 0.179 nan 8.370 nan 0.000 0.542 25 G N 1.123 109.932 108.800 0.015 0.000 2.353 25 G HA2 0.108 4.066 3.960 -0.004 0.000 0.424 25 G HA3 0.108 4.066 3.960 -0.004 0.000 0.424 25 G C -3.073 171.850 174.900 0.038 0.000 1.320 25 G CA -0.835 44.278 45.100 0.023 0.000 0.995 25 G HN 0.048 nan 8.290 nan 0.000 0.580 26 P HA 0.419 nan 4.420 nan 0.000 0.276 26 P C -0.988 176.386 177.300 0.123 0.000 1.261 26 P CA 0.066 63.203 63.100 0.062 0.000 0.800 26 P CB 1.322 33.043 31.700 0.034 0.000 1.066 27 H N -0.021 119.051 119.070 0.003 0.000 2.679 27 H HA 0.699 5.253 4.556 -0.004 0.000 0.367 27 H C -1.409 173.919 175.328 -0.001 0.000 1.162 27 H CA -0.839 55.210 56.048 0.002 0.000 1.181 27 H CB 1.085 30.853 29.762 0.009 0.000 1.693 27 H HN 0.218 nan 8.280 nan 0.000 0.538 28 L N 5.435 126.316 121.223 -0.571 0.000 2.476 28 L HA 0.580 4.917 4.340 -0.004 0.000 0.269 28 L C -1.421 175.160 176.870 -0.481 0.000 0.965 28 L CA -0.615 54.006 54.840 -0.364 0.000 0.845 28 L CB 1.224 43.165 42.059 -0.197 0.000 1.259 28 L HN 0.551 nan 8.230 nan 0.000 0.403 29 V N 1.745 121.473 119.914 -0.310 0.000 3.156 29 V HA 0.777 4.895 4.120 -0.004 0.000 0.311 29 V C -0.742 175.242 176.094 -0.183 0.000 1.208 29 V CA -0.780 61.380 62.300 -0.233 0.000 1.063 29 V CB 2.288 34.023 31.823 -0.147 0.000 1.098 29 V HN 0.861 nan 8.190 nan 0.000 0.452 30 N N -0.746 117.836 118.700 -0.198 0.000 2.405 30 N HA 0.810 5.548 4.740 -0.004 0.000 0.285 30 N C -0.849 174.492 175.510 -0.282 0.000 1.262 30 N CA -0.444 52.452 53.050 -0.257 0.000 0.773 30 N CB 2.362 40.630 38.487 -0.365 0.000 1.490 30 N HN 1.063 nan 8.380 nan 0.000 0.486 31 T N -1.274 113.079 114.554 -0.335 0.000 2.647 31 T HA 0.545 4.892 4.350 -0.004 0.000 0.295 31 T C -1.801 172.564 174.700 -0.559 0.000 1.126 31 T CA -0.558 61.309 62.100 -0.388 0.000 1.040 31 T CB 0.369 69.183 68.868 -0.090 0.000 1.472 31 T HN 0.370 nan 8.240 nan 0.000 0.500 32 W N 1.560 122.681 121.300 -0.298 0.000 2.516 32 W HA 0.445 5.102 4.660 -0.005 0.000 0.343 32 W C 1.336 177.790 176.519 -0.108 0.000 1.094 32 W CA -0.736 56.439 57.345 -0.283 0.000 1.250 32 W CB 0.724 29.861 29.460 -0.537 0.000 1.308 32 W HN 0.644 nan 8.180 nan 0.000 0.588 33 N N 0.407 119.224 118.700 0.196 0.000 2.137 33 N HA -0.219 4.519 4.740 -0.004 0.000 0.190 33 N C 1.846 177.446 175.510 0.151 0.000 1.017 33 N CA 2.029 55.143 53.050 0.106 0.000 0.859 33 N CB -0.613 37.907 38.487 0.054 0.000 1.002 33 N HN 0.423 nan 8.380 nan 0.000 0.428 34 S N -1.120 114.707 115.700 0.211 0.000 2.515 34 S HA -0.020 4.448 4.470 -0.004 0.000 0.231 34 S C 1.648 176.520 174.600 0.455 0.000 0.987 34 S CA 0.289 58.639 58.200 0.249 0.000 0.936 34 S CB -0.562 62.753 63.200 0.192 0.000 0.766 34 S HN 0.467 nan 8.310 nan 0.000 0.528 35 Y N 0.962 121.413 120.300 0.252 0.000 2.500 35 Y HA 0.376 4.924 4.550 -0.004 0.000 0.270 35 Y C 0.789 176.801 175.900 0.186 0.000 1.134 35 Y CA -0.735 57.534 58.100 0.282 0.000 1.293 35 Y CB 0.220 38.804 38.460 0.206 0.000 1.063 35 Y HN 0.194 nan 8.280 nan 0.000 0.534 36 L N 1.794 123.184 121.223 0.279 0.000 2.426 36 L HA 0.122 4.459 4.340 -0.004 0.000 0.271 36 L C -0.121 176.841 176.870 0.152 0.000 1.169 36 L CA -0.082 54.861 54.840 0.171 0.000 0.836 36 L CB 0.607 42.737 42.059 0.118 0.000 1.112 36 L HN -0.072 nan 8.230 nan 0.000 0.465 37 K N 2.591 123.065 120.400 0.122 0.000 2.413 37 K HA 0.474 4.791 4.320 -0.004 0.000 0.257 37 K C -1.327 175.340 176.600 0.111 0.000 0.946 37 K CA -0.463 55.887 56.287 0.105 0.000 0.823 37 K CB 1.623 34.165 32.500 0.070 0.000 1.109 37 K HN 0.261 nan 8.250 nan 0.000 0.427 38 V N 6.160 126.167 119.914 0.154 0.000 2.394 38 V HA 0.480 4.597 4.120 -0.004 0.000 0.282 38 V C -0.129 176.051 176.094 0.144 0.000 1.031 38 V CA -0.756 61.656 62.300 0.186 0.000 0.881 38 V CB 0.940 32.976 31.823 0.356 0.000 0.982 38 V HN 0.677 nan 8.190 nan 0.000 0.451 39 L N 3.254 124.536 121.223 0.098 0.000 2.319 39 L HA 0.587 4.925 4.340 -0.004 0.000 0.267 39 L C -0.187 176.720 176.870 0.061 0.000 1.011 39 L CA -1.107 53.771 54.840 0.064 0.000 0.818 39 L CB 1.975 44.056 42.059 0.037 0.000 1.316 39 L HN 0.731 nan 8.230 nan 0.000 0.432 40 D N 0.026 120.450 120.400 0.040 0.000 2.378 40 D HA 0.283 4.921 4.640 -0.004 0.000 0.238 40 D C 0.942 177.256 176.300 0.023 0.000 1.180 40 D CA 0.382 54.401 54.000 0.032 0.000 0.895 40 D CB 0.750 41.559 40.800 0.015 0.000 1.192 40 D HN 0.777 nan 8.370 nan 0.000 0.438 41 G N 0.943 109.753 108.800 0.018 0.000 2.132 41 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.228 41 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.228 41 G C 0.162 175.062 174.900 0.001 0.000 1.000 41 G CA -0.004 45.101 45.100 0.008 0.000 0.693 41 G HN 0.802 nan 8.290 nan 0.000 0.515 42 N N -1.375 117.328 118.700 0.004 0.000 2.758 42 N HA -0.153 4.584 4.740 -0.004 0.000 0.248 42 N C 0.228 175.716 175.510 -0.037 0.000 1.076 42 N CA 1.720 54.754 53.050 -0.027 0.000 0.696 42 N CB -0.882 37.580 38.487 -0.042 0.000 0.979 42 N HN 0.883 nan 8.380 nan 0.000 0.550 43 R N 0.312 120.807 120.500 -0.009 0.000 2.387 43 R HA 0.591 4.928 4.340 -0.004 0.000 0.314 43 R C 0.232 176.533 176.300 0.002 0.000 0.958 43 R CA -0.496 55.598 56.100 -0.010 0.000 0.846 43 R CB 1.412 31.713 30.300 0.003 0.000 1.147 43 R HN 0.136 nan 8.270 nan 0.000 0.447 44 I N 3.415 123.976 120.570 -0.014 0.000 2.354 44 I HA 0.314 4.482 4.170 -0.004 0.000 0.292 44 I C -0.432 175.686 176.117 0.003 0.000 0.989 44 I CA -0.986 60.324 61.300 0.017 0.000 1.188 44 I CB 1.909 39.919 38.000 0.017 0.000 1.342 44 I HN 0.204 nan 8.210 nan 0.000 0.457 45 V N 7.130 127.056 119.914 0.020 0.000 2.459 45 V HA 0.449 4.567 4.120 -0.004 0.000 0.295 45 V C -0.154 175.941 176.094 0.002 0.000 1.029 45 V CA -0.699 61.596 62.300 -0.008 0.000 0.874 45 V CB 2.105 33.925 31.823 -0.006 0.000 0.985 45 V HN 0.386 nan 8.190 nan 0.000 0.438 46 V N 6.710 126.602 119.914 -0.038 0.000 2.448 46 V HA 0.442 4.560 4.120 -0.004 0.000 0.295 46 V C -2.315 173.746 176.094 -0.054 0.000 1.025 46 V CA -1.933 60.354 62.300 -0.021 0.000 0.859 46 V CB 2.355 34.155 31.823 -0.039 0.000 0.988 46 V HN 0.749 nan 8.190 nan 0.000 0.431 47 P HA 0.190 nan 4.420 nan 0.000 0.276 47 P C -0.742 176.573 177.300 0.025 0.000 1.243 47 P CA 0.023 62.995 63.100 -0.215 0.000 0.768 47 P CB 1.350 32.578 31.700 -0.788 0.000 0.856 48 V N 4.062 124.025 119.914 0.082 0.000 2.347 48 V HA 0.391 4.508 4.120 -0.004 0.000 0.280 48 V C 1.430 177.724 176.094 0.334 0.000 1.021 48 V CA 0.305 62.734 62.300 0.214 0.000 0.847 48 V CB 0.969 32.921 31.823 0.215 0.000 0.990 48 V HN 0.782 nan 8.190 nan 0.000 0.444 49 G N 3.114 112.175 108.800 0.435 0.000 2.662 49 G HA2 0.316 4.274 3.960 -0.004 0.000 0.207 49 G HA3 0.316 4.274 3.960 -0.004 0.000 0.207 49 G C 0.935 175.941 174.900 0.176 0.000 1.154 49 G CA 0.832 46.185 45.100 0.423 0.000 0.837 49 G HN 0.826 nan 8.290 nan 0.000 0.580 50 G N -0.520 108.337 108.800 0.095 0.000 3.223 50 G HA2 0.344 4.302 3.960 -0.004 0.000 0.198 50 G HA3 0.344 4.302 3.960 -0.004 0.000 0.198 50 G C 0.748 175.575 174.900 -0.122 0.000 1.980 50 G CA 0.183 45.300 45.100 0.028 0.000 0.828 50 G HN 0.302 nan 8.290 nan 0.000 0.680 51 M N 0.973 120.584 119.600 0.018 0.000 2.393 51 M HA -0.196 4.282 4.480 -0.004 0.000 0.201 51 M C 0.992 177.270 176.300 -0.036 0.000 0.403 51 M CA 0.289 55.635 55.300 0.076 0.000 0.471 51 M CB -1.421 31.302 32.600 0.205 0.000 1.669 51 M HN 0.558 nan 8.290 nan 0.000 0.864 52 H N -0.064 119.031 119.070 0.042 0.000 2.363 52 H HA -0.039 4.515 4.556 -0.003 0.000 0.301 52 H C 2.074 177.364 175.328 -0.063 0.000 1.074 52 H CA 1.898 57.920 56.048 -0.043 0.000 1.354 52 H CB 0.016 29.761 29.762 -0.029 0.000 1.397 52 H HN 0.595 nan 8.280 nan 0.000 0.516 53 K N 0.666 121.117 120.400 0.084 0.000 2.057 53 K HA -0.123 4.195 4.320 -0.004 0.000 0.207 53 K C 2.059 178.670 176.600 0.018 0.000 1.049 53 K CA 1.720 57.991 56.287 -0.026 0.000 0.931 53 K CB 0.074 32.458 32.500 -0.195 0.000 0.714 53 K HN 0.054 nan 8.250 nan 0.000 0.440 54 T N 0.877 115.518 114.554 0.144 0.000 2.720 54 T HA -0.185 4.162 4.350 -0.004 0.000 0.268 54 T C 1.605 176.356 174.700 0.085 0.000 1.037 54 T CA 1.731 63.951 62.100 0.199 0.000 1.144 54 T CB -0.178 68.855 68.868 0.273 0.000 0.864 54 T HN 0.450 nan 8.240 nan 0.000 0.444 55 E N 0.670 120.778 120.200 -0.154 0.000 2.077 55 E HA -0.103 4.245 4.350 -0.004 0.000 0.193 55 E C 2.352 178.800 176.600 -0.254 0.000 0.989 55 E CA 0.986 57.028 56.400 -0.597 0.000 0.800 55 E CB -0.195 28.915 29.700 -0.983 0.000 0.746 55 E HN 0.482 nan 8.360 nan 0.000 0.452 56 A N 1.010 123.748 122.820 -0.136 0.000 1.930 56 A HA -0.180 4.138 4.320 -0.004 0.000 0.217 56 A C 1.872 179.436 177.584 -0.034 0.000 1.175 56 A CA 1.456 53.447 52.037 -0.077 0.000 0.627 56 A CB -0.503 18.463 19.000 -0.058 0.000 0.815 56 A HN 0.251 nan 8.150 nan 0.000 0.443 57 N N 0.239 118.935 118.700 -0.006 0.000 2.142 57 N HA -0.108 4.630 4.740 -0.004 0.000 0.186 57 N C 1.622 177.161 175.510 0.048 0.000 1.023 57 N CA 1.517 54.584 53.050 0.028 0.000 0.852 57 N CB -0.622 37.904 38.487 0.064 0.000 0.998 57 N HN 0.241 nan 8.380 nan 0.000 0.424 58 V N 1.520 121.481 119.914 0.077 0.000 2.490 58 V HA -0.175 3.942 4.120 -0.004 0.000 0.250 58 V C 2.338 178.475 176.094 0.071 0.000 1.061 58 V CA 1.650 64.020 62.300 0.116 0.000 1.064 58 V CB -0.933 31.045 31.823 0.259 0.000 0.670 58 V HN 0.295 nan 8.190 nan 0.000 0.461 59 A N 1.021 123.857 122.820 0.027 0.000 1.933 59 A HA -0.243 4.075 4.320 -0.004 0.000 0.218 59 A C 2.393 179.986 177.584 0.015 0.000 1.175 59 A CA 1.991 54.035 52.037 0.012 0.000 0.628 59 A CB -0.496 18.493 19.000 -0.018 0.000 0.814 59 A HN 0.666 nan 8.150 nan 0.000 0.444 60 R N -1.088 119.420 120.500 0.013 0.000 2.119 60 R HA -0.041 4.297 4.340 -0.004 0.000 0.222 60 R C -0.614 175.699 176.300 0.020 0.000 1.088 60 R CA 1.517 57.625 56.100 0.012 0.000 0.984 60 R CB 0.025 30.330 30.300 0.008 0.000 0.884 60 R HN 0.307 nan 8.270 nan 0.000 0.447 61 D N 0.430 120.848 120.400 0.031 0.000 2.591 61 D HA -0.033 4.605 4.640 -0.004 0.000 0.222 61 D C -0.185 176.143 176.300 0.046 0.000 1.360 61 D CA -0.525 53.495 54.000 0.033 0.000 0.967 61 D CB 1.533 42.350 40.800 0.029 0.000 1.456 61 D HN 0.345 nan 8.370 nan 0.000 0.588 62 E N 2.538 122.765 120.200 0.045 0.000 2.478 62 E HA -0.040 4.308 4.350 -0.004 0.000 0.198 62 E C -0.159 176.469 176.600 0.045 0.000 1.046 62 E CA 0.205 56.638 56.400 0.055 0.000 0.870 62 E CB 0.258 29.986 29.700 0.048 0.000 0.818 62 E HN 0.223 nan 8.360 nan 0.000 0.527 63 R N 1.462 121.983 120.500 0.035 0.000 2.298 63 R HA 0.276 4.614 4.340 -0.004 0.000 0.310 63 R C -0.143 176.175 176.300 0.029 0.000 1.068 63 R CA -0.220 55.896 56.100 0.026 0.000 0.957 63 R CB 1.611 31.923 30.300 0.019 0.000 1.003 63 R HN 0.113 nan 8.270 nan 0.000 0.454 64 V N 0.770 120.697 119.914 0.022 0.000 3.074 64 V HA 0.662 4.780 4.120 -0.004 0.000 0.314 64 V C -1.085 175.014 176.094 0.009 0.000 1.117 64 V CA -1.234 61.079 62.300 0.021 0.000 1.014 64 V CB 1.967 33.805 31.823 0.025 0.000 1.057 64 V HN 0.406 nan 8.190 nan 0.000 0.438 65 L N 3.299 124.526 121.223 0.007 0.000 2.346 65 L HA 0.764 5.102 4.340 -0.004 0.000 0.274 65 L C -0.255 176.615 176.870 -0.001 0.000 1.007 65 L CA -0.352 54.490 54.840 0.003 0.000 0.818 65 L CB 1.708 43.769 42.059 0.003 0.000 1.284 65 L HN 0.957 nan 8.230 nan 0.000 0.424 66 M N 2.556 122.160 119.600 0.006 0.000 2.393 66 M HA 0.726 5.204 4.480 -0.004 0.000 0.299 66 M C -1.132 175.191 176.300 0.037 0.000 1.103 66 M CA -0.203 55.104 55.300 0.012 0.000 0.910 66 M CB 2.119 34.728 32.600 0.015 0.000 1.659 66 M HN 0.736 nan 8.290 nan 0.000 0.445 67 T N 3.499 118.070 114.554 0.028 0.000 2.893 67 T HA 0.842 5.190 4.350 -0.004 0.000 0.291 67 T C -0.672 174.062 174.700 0.056 0.000 1.028 67 T CA -0.818 61.313 62.100 0.052 0.000 0.995 67 T CB 1.781 70.656 68.868 0.012 0.000 1.051 67 T HN 0.943 nan 8.240 nan 0.000 0.470 68 L N -1.352 119.933 121.223 0.104 0.000 2.775 68 L HA 0.977 5.314 4.340 -0.004 0.000 0.263 68 L C -0.523 176.419 176.870 0.120 0.000 1.017 68 L CA -0.930 53.960 54.840 0.084 0.000 0.891 68 L CB 1.452 43.555 42.059 0.074 0.000 1.482 68 L HN 1.158 nan 8.230 nan 0.000 0.410 69 G N -0.294 108.551 108.800 0.076 0.000 2.489 69 G HA2 0.588 4.546 3.960 -0.004 0.000 0.305 69 G HA3 0.588 4.546 3.960 -0.004 0.000 0.305 69 G C -1.896 173.038 174.900 0.056 0.000 1.311 69 G CA -0.005 45.148 45.100 0.088 0.000 0.813 69 G HN 0.942 nan 8.290 nan 0.000 0.480 70 S N -1.573 114.162 115.700 0.059 0.000 2.563 70 S HA 0.442 4.910 4.470 -0.004 0.000 0.279 70 S C 0.574 175.203 174.600 0.048 0.000 1.155 70 S CA -0.366 57.861 58.200 0.046 0.000 0.928 70 S CB 1.926 65.150 63.200 0.040 0.000 1.107 70 S HN 0.801 nan 8.310 nan 0.000 0.462 71 R N 2.887 123.411 120.500 0.040 0.000 2.241 71 R HA 0.166 4.504 4.340 -0.004 0.000 0.224 71 R C 1.320 177.642 176.300 0.038 0.000 1.101 71 R CA 1.586 57.711 56.100 0.041 0.000 0.995 71 R CB -0.128 30.193 30.300 0.034 0.000 0.870 71 R HN 0.648 nan 8.270 nan 0.000 0.463 72 K N -1.030 119.391 120.400 0.035 0.000 2.444 72 K HA 0.134 4.452 4.320 -0.004 0.000 0.193 72 K C -0.405 176.216 176.600 0.036 0.000 1.024 72 K CA 0.135 56.440 56.287 0.030 0.000 1.077 72 K CB 0.810 33.325 32.500 0.025 0.000 0.833 72 K HN -0.080 nan 8.250 nan 0.000 0.517 73 V N 1.726 121.668 119.914 0.046 0.000 2.417 73 V HA 0.356 4.474 4.120 -0.004 0.000 0.291 73 V C -0.031 176.094 176.094 0.052 0.000 1.024 73 V CA -1.297 61.036 62.300 0.056 0.000 0.861 73 V CB 1.314 33.184 31.823 0.079 0.000 0.985 73 V HN 0.152 nan 8.190 nan 0.000 0.436 74 A N 3.845 126.691 122.820 0.043 0.000 2.477 74 A HA 0.664 4.981 4.320 -0.004 0.000 0.246 74 A C 0.797 178.396 177.584 0.024 0.000 1.078 74 A CA 0.679 52.733 52.037 0.029 0.000 0.770 74 A CB 0.224 19.238 19.000 0.022 0.000 1.011 74 A HN 1.104 nan 8.150 nan 0.000 0.494 75 G N 0.456 109.257 108.800 0.001 0.000 3.008 75 G HA2 0.480 4.438 3.960 -0.004 0.000 0.181 75 G HA3 0.480 4.438 3.960 -0.004 0.000 0.181 75 G C 0.388 175.254 174.900 -0.058 0.000 1.309 75 G CA -0.556 44.529 45.100 -0.026 0.000 1.009 75 G HN 0.616 nan 8.290 nan 0.000 0.584 76 R N -0.155 120.281 120.500 -0.107 0.000 2.393 76 R HA 0.243 4.581 4.340 -0.004 0.000 0.244 76 R C 0.099 176.293 176.300 -0.176 0.000 0.920 76 R CA -0.013 56.017 56.100 -0.118 0.000 1.076 76 R CB 0.366 30.599 30.300 -0.110 0.000 1.119 76 R HN 0.253 nan 8.270 nan 0.000 0.524 77 N N 0.469 119.030 118.700 -0.231 0.000 2.553 77 N HA 0.154 4.892 4.740 -0.004 0.000 0.298 77 N C 0.109 175.526 175.510 -0.156 0.000 1.596 77 N CA 0.549 53.429 53.050 -0.284 0.000 0.910 77 N CB 1.683 39.786 38.487 -0.640 0.000 1.336 77 N HN 0.290 nan 8.380 nan 0.000 0.497 78 G N 2.271 111.017 108.800 -0.091 0.000 2.509 78 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.256 78 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.256 78 G C -2.669 172.218 174.900 -0.020 0.000 1.152 78 G CA -0.672 44.402 45.100 -0.044 0.000 0.951 78 G HN 0.239 nan 8.290 nan 0.000 0.559 79 P HA 0.517 nan 4.420 nan 0.000 0.280 79 P C 0.341 177.665 177.300 0.039 0.000 1.244 79 P CA 1.697 64.808 63.100 0.018 0.000 0.784 79 P CB 0.851 32.563 31.700 0.021 0.000 0.913 80 G N 0.351 109.178 108.800 0.046 0.000 2.788 80 G HA2 0.180 4.137 3.960 -0.004 0.000 0.686 80 G HA3 0.180 4.137 3.960 -0.004 0.000 0.686 80 G C -0.925 174.025 174.900 0.084 0.000 1.147 80 G CA -0.289 44.853 45.100 0.069 0.000 0.755 80 G HN 0.788 nan 8.290 nan 0.000 0.634 81 T N -0.263 114.337 114.554 0.076 0.000 2.739 81 T HA 1.019 5.367 4.350 -0.004 0.000 0.303 81 T C 0.308 175.020 174.700 0.020 0.000 1.389 81 T CA 0.811 62.940 62.100 0.047 0.000 1.001 81 T CB 1.452 70.318 68.868 -0.004 0.000 1.436 81 T HN 2.579 nan 8.240 nan 0.000 0.500 82 G N 0.379 109.116 108.800 -0.105 0.000 2.548 82 G HA2 0.641 4.598 3.960 -0.004 0.000 0.301 82 G HA3 0.641 4.598 3.960 -0.004 0.000 0.301 82 G C -2.342 172.352 174.900 -0.344 0.000 1.349 82 G CA -0.604 44.463 45.100 -0.055 0.000 0.792 82 G HN 0.573 nan 8.290 nan 0.000 0.481 83 F N -0.828 119.162 119.950 0.067 0.000 2.588 83 F HA 0.652 5.178 4.527 -0.002 0.000 0.310 83 F C -0.396 175.427 175.800 0.039 0.000 1.082 83 F CA -0.826 57.217 58.000 0.072 0.000 0.929 83 F CB 2.514 41.595 39.000 0.135 0.000 1.254 83 F HN 0.420 nan 8.300 nan 0.000 0.455 84 L N 4.352 125.677 121.223 0.171 0.000 2.272 84 L HA 0.648 4.986 4.340 -0.004 0.000 0.289 84 L C -1.076 175.859 176.870 0.109 0.000 1.032 84 L CA -0.256 54.647 54.840 0.104 0.000 0.810 84 L CB 0.479 42.567 42.059 0.048 0.000 1.205 84 L HN 0.468 nan 8.230 nan 0.000 0.422 85 I N 5.410 126.021 120.570 0.069 0.000 2.404 85 I HA 0.491 4.659 4.170 -0.004 0.000 0.293 85 I C -0.118 175.997 176.117 -0.003 0.000 0.992 85 I CA -0.638 60.667 61.300 0.008 0.000 1.149 85 I CB 1.411 39.387 38.000 -0.040 0.000 1.315 85 I HN 0.560 nan 8.210 nan 0.000 0.446 86 R N 3.858 124.349 120.500 -0.015 0.000 2.514 86 R HA 0.832 5.170 4.340 -0.004 0.000 0.301 86 R C -0.273 176.012 176.300 -0.025 0.000 0.962 86 R CA -0.700 55.393 56.100 -0.012 0.000 0.882 86 R CB 2.210 32.508 30.300 -0.004 0.000 1.143 86 R HN 0.841 nan 8.270 nan 0.000 0.452 87 G N 0.022 108.811 108.800 -0.019 0.000 2.600 87 G HA2 0.330 4.288 3.960 -0.004 0.000 0.293 87 G HA3 0.330 4.288 3.960 -0.004 0.000 0.293 87 G C -1.368 173.527 174.900 -0.009 0.000 1.408 87 G CA -0.735 44.352 45.100 -0.022 0.000 0.782 87 G HN 0.507 nan 8.290 nan 0.000 0.482 88 S N -0.943 114.753 115.700 -0.007 0.000 2.525 88 S HA 0.826 5.293 4.470 -0.004 0.000 0.290 88 S C 0.074 174.676 174.600 0.003 0.000 1.152 88 S CA 0.009 58.212 58.200 0.005 0.000 1.072 88 S CB 1.752 64.957 63.200 0.009 0.000 1.027 88 S HN 1.797 nan 8.310 nan 0.000 0.500 89 A N 1.679 124.512 122.820 0.021 0.000 2.340 89 A HA 0.956 5.274 4.320 -0.004 0.000 0.331 89 A C -0.180 177.435 177.584 0.052 0.000 1.140 89 A CA -0.743 51.301 52.037 0.012 0.000 0.801 89 A CB 1.236 20.251 19.000 0.025 0.000 1.234 89 A HN 1.697 nan 8.150 nan 0.000 0.469 90 A N 0.627 123.456 122.820 0.015 0.000 2.515 90 A HA 0.746 5.064 4.320 -0.004 0.000 0.298 90 A C -1.521 176.074 177.584 0.019 0.000 1.059 90 A CA -0.453 51.639 52.037 0.091 0.000 0.698 90 A CB 0.797 19.837 19.000 0.067 0.000 1.289 90 A HN 0.693 nan 8.150 nan 0.000 0.404 91 F N 2.171 122.138 119.950 0.029 0.000 2.391 91 F HA 0.492 5.017 4.527 -0.003 0.000 0.359 91 F C 0.943 176.766 175.800 0.039 0.000 1.122 91 F CA -0.083 57.939 58.000 0.036 0.000 1.120 91 F CB 1.292 40.307 39.000 0.026 0.000 1.142 91 F HN 0.405 nan 8.300 nan 0.000 0.483 92 R N 1.425 122.015 120.500 0.150 0.000 2.407 92 R HA 0.420 4.758 4.340 -0.004 0.000 0.303 92 R C 0.365 176.745 176.300 0.134 0.000 0.981 92 R CA -0.152 56.026 56.100 0.130 0.000 0.905 92 R CB 1.433 31.804 30.300 0.118 0.000 1.099 92 R HN 0.691 nan 8.270 nan 0.000 0.459 93 T N -2.716 111.833 114.554 -0.009 0.000 3.170 93 T HA 0.131 4.478 4.350 -0.004 0.000 0.288 93 T C -0.097 174.334 174.700 -0.447 0.000 0.992 93 T CA -0.516 61.409 62.100 -0.292 0.000 0.909 93 T CB -0.035 68.719 68.868 -0.190 0.000 1.133 93 T HN 0.627 nan 8.240 nan 0.000 0.530 94 D N -0.310 119.999 120.400 -0.153 0.000 2.671 94 D HA 0.518 5.156 4.640 -0.004 0.000 0.273 94 D C 0.117 176.467 176.300 0.084 0.000 1.264 94 D CA 0.130 54.093 54.000 -0.061 0.000 0.788 94 D CB 1.206 41.966 40.800 -0.067 0.000 1.324 94 D HN 0.613 nan 8.370 nan 0.000 0.424 95 G N 0.161 109.019 108.800 0.098 0.000 2.707 95 G HA2 -0.082 3.876 3.960 -0.004 0.000 0.686 95 G HA3 -0.082 3.876 3.960 -0.004 0.000 0.686 95 G C -2.265 172.702 174.900 0.111 0.000 1.315 95 G CA -0.260 44.892 45.100 0.088 0.000 0.832 95 G HN 0.512 nan 8.290 nan 0.000 0.573 96 P HA -0.022 nan 4.420 nan 0.000 0.218 96 P C 1.470 178.797 177.300 0.043 0.000 1.146 96 P CA 1.797 64.925 63.100 0.047 0.000 0.813 96 P CB 0.091 31.808 31.700 0.028 0.000 0.778 97 E N -1.862 118.376 120.200 0.063 0.000 2.072 97 E HA -0.140 4.207 4.350 -0.004 0.000 0.190 97 E C 1.724 178.360 176.600 0.060 0.000 0.982 97 E CA 0.632 57.062 56.400 0.049 0.000 0.803 97 E CB -0.539 29.191 29.700 0.050 0.000 0.755 97 E HN 0.190 nan 8.360 nan 0.000 0.453 98 F N 2.190 122.134 119.950 -0.010 0.000 2.146 98 F HA -0.152 4.373 4.527 -0.005 0.000 0.298 98 F C 2.038 177.827 175.800 -0.020 0.000 1.096 98 F CA 1.197 59.189 58.000 -0.013 0.000 1.275 98 F CB 0.183 39.181 39.000 -0.004 0.000 1.008 98 F HN -0.119 nan 8.300 nan 0.000 0.480 99 E N 0.573 120.758 120.200 -0.026 0.000 2.204 99 E HA -0.159 4.189 4.350 -0.004 0.000 0.195 99 E C 2.344 178.835 176.600 -0.182 0.000 0.990 99 E CA 0.980 57.309 56.400 -0.118 0.000 0.821 99 E CB -0.790 28.909 29.700 -0.002 0.000 0.750 99 E HN 0.488 nan 8.360 nan 0.000 0.477 100 A N 1.169 123.910 122.820 -0.132 0.000 2.125 100 A HA -0.141 4.177 4.320 -0.004 0.000 0.219 100 A C 1.895 179.388 177.584 -0.152 0.000 1.156 100 A CA 1.281 53.252 52.037 -0.111 0.000 0.671 100 A CB -0.443 18.525 19.000 -0.054 0.000 0.794 100 A HN 0.299 nan 8.150 nan 0.000 0.459 101 I N -5.118 115.298 120.570 -0.258 0.000 4.147 101 I HA 0.519 4.686 4.170 -0.004 0.000 0.329 101 I C 1.511 177.413 176.117 -0.358 0.000 1.424 101 I CA 0.145 61.326 61.300 -0.199 0.000 1.127 101 I CB -0.168 37.754 38.000 -0.129 0.000 1.128 101 I HN -0.015 nan 8.210 nan 0.000 0.417 102 A N 1.324 123.830 122.820 -0.523 0.000 2.172 102 A HA 0.011 4.329 4.320 -0.004 0.000 0.216 102 A C 2.138 179.522 177.584 -0.332 0.000 1.154 102 A CA 0.757 52.469 52.037 -0.542 0.000 0.701 102 A CB -0.468 18.268 19.000 -0.440 0.000 0.789 102 A HN 0.319 nan 8.150 nan 0.000 0.465 103 R N -0.837 119.450 120.500 -0.355 0.000 2.189 103 R HA -0.037 4.301 4.340 -0.004 0.000 0.223 103 R C -0.408 175.615 176.300 -0.460 0.000 1.092 103 R CA 0.325 56.201 56.100 -0.374 0.000 0.989 103 R CB -0.636 29.405 30.300 -0.432 0.000 0.876 103 R HN 0.566 nan 8.270 nan 0.000 0.457 104 F N 2.257 121.907 119.950 -0.499 0.000 2.490 104 F HA 0.060 4.584 4.527 -0.005 0.000 0.357 104 F C 1.492 176.870 175.800 -0.703 0.000 1.166 104 F CA -0.019 57.502 58.000 -0.798 0.000 1.116 104 F CB 0.624 38.778 39.000 -1.409 0.000 1.171 104 F HN -0.354 nan 8.300 nan 0.000 0.576 105 K N 4.051 124.310 120.400 -0.234 0.000 2.504 105 K HA -0.104 4.214 4.320 -0.004 0.000 0.195 105 K C 1.609 178.236 176.600 0.045 0.000 1.036 105 K CA 0.419 56.670 56.287 -0.061 0.000 0.984 105 K CB -0.139 32.375 32.500 0.024 0.000 0.788 105 K HN 0.788 nan 8.250 nan 0.000 0.488 106 W N 0.480 121.864 121.300 0.141 0.000 3.139 106 W HA 0.346 5.005 4.660 -0.002 0.000 0.260 106 W C 0.150 176.747 176.519 0.129 0.000 1.312 106 W CA -0.614 56.806 57.345 0.125 0.000 1.606 106 W CB -0.407 29.123 29.460 0.116 0.000 1.118 106 W HN -0.210 nan 8.180 nan 0.000 0.675 107 A N 3.197 125.947 122.820 -0.116 0.000 2.454 107 A HA 0.196 4.513 4.320 -0.004 0.000 0.260 107 A C 1.417 179.145 177.584 0.240 0.000 1.106 107 A CA -0.266 51.756 52.037 -0.024 0.000 0.780 107 A CB 0.193 19.002 19.000 -0.319 0.000 1.044 107 A HN 0.451 nan 8.150 nan 0.000 0.498 108 R N 1.830 122.493 120.500 0.271 0.000 2.290 108 R HA 0.536 4.874 4.340 -0.004 0.000 0.197 108 R C 0.343 176.788 176.300 0.241 0.000 0.913 108 R CA 0.851 57.089 56.100 0.230 0.000 1.040 108 R CB 0.130 30.538 30.300 0.179 0.000 0.992 108 R HN 0.921 nan 8.270 nan 0.000 0.500 109 A N 0.440 123.485 122.820 0.376 0.000 2.586 109 A HA 0.708 5.025 4.320 -0.004 0.000 0.290 109 A C -1.788 176.011 177.584 0.358 0.000 1.086 109 A CA -0.511 51.763 52.037 0.395 0.000 0.665 109 A CB 1.063 20.265 19.000 0.336 0.000 1.279 109 A HN 0.262 nan 8.150 nan 0.000 0.423 110 A N 0.137 123.137 122.820 0.300 0.000 2.318 110 A HA 0.649 4.967 4.320 -0.004 0.000 0.324 110 A C -0.787 176.714 177.584 -0.139 0.000 1.170 110 A CA -0.444 51.627 52.037 0.056 0.000 0.810 110 A CB 0.696 19.729 19.000 0.054 0.000 1.198 110 A HN 1.931 nan 8.150 nan 0.000 0.484 111 L N 4.164 125.211 121.223 -0.294 0.000 2.261 111 L HA 0.555 4.893 4.340 -0.004 0.000 0.289 111 L C -0.831 175.871 176.870 -0.280 0.000 1.059 111 L CA 0.103 54.604 54.840 -0.565 0.000 0.816 111 L CB 0.901 42.565 42.059 -0.659 0.000 1.191 111 L HN 0.346 nan 8.230 nan 0.000 0.431 112 V N 7.348 127.127 119.914 -0.226 0.000 2.328 112 V HA 0.391 4.509 4.120 -0.004 0.000 0.278 112 V C 0.309 176.349 176.094 -0.090 0.000 1.021 112 V CA -0.359 61.878 62.300 -0.106 0.000 0.838 112 V CB 1.018 32.809 31.823 -0.053 0.000 0.999 112 V HN 0.612 nan 8.190 nan 0.000 0.447 113 I N 4.053 124.581 120.570 -0.070 0.000 2.312 113 I HA 0.278 4.445 4.170 -0.004 0.000 0.290 113 I C 0.435 176.526 176.117 -0.044 0.000 1.008 113 I CA -0.035 61.233 61.300 -0.054 0.000 1.226 113 I CB 1.514 39.483 38.000 -0.052 0.000 1.371 113 I HN 0.475 nan 8.210 nan 0.000 0.468 114 T N 6.158 120.692 114.554 -0.034 0.000 2.723 114 T HA 0.233 4.580 4.350 -0.004 0.000 0.297 114 T C 0.229 174.903 174.700 -0.042 0.000 0.925 114 T CA -0.372 61.708 62.100 -0.032 0.000 1.030 114 T CB 0.651 69.509 68.868 -0.017 0.000 0.905 114 T HN 0.176 nan 8.240 nan 0.000 0.502 115 V N 5.121 124.996 119.914 -0.065 0.000 2.572 115 V HA 0.059 4.177 4.120 -0.004 0.000 0.291 115 V C 1.280 177.338 176.094 -0.060 0.000 1.039 115 V CA 0.125 62.375 62.300 -0.084 0.000 1.055 115 V CB 1.201 32.935 31.823 -0.149 0.000 0.969 115 V HN 0.781 nan 8.190 nan 0.000 0.482 116 V N 3.272 123.158 119.914 -0.047 0.000 2.922 116 V HA 0.123 4.241 4.120 -0.004 0.000 0.242 116 V C 0.752 176.827 176.094 -0.032 0.000 1.094 116 V CA 1.231 63.513 62.300 -0.031 0.000 1.106 116 V CB 0.724 32.537 31.823 -0.018 0.000 0.799 116 V HN 0.959 nan 8.190 nan 0.000 0.474 117 S N -0.546 115.132 115.700 -0.037 0.000 2.556 117 S HA 0.850 5.318 4.470 -0.004 0.000 0.271 117 S C -0.870 173.710 174.600 -0.034 0.000 1.135 117 S CA -0.143 58.041 58.200 -0.026 0.000 0.858 117 S CB 2.372 65.569 63.200 -0.004 0.000 1.114 117 S HN 0.600 nan 8.310 nan 0.000 0.468 118 A N 1.144 123.955 122.820 -0.015 0.000 2.353 118 A HA 0.774 5.092 4.320 -0.004 0.000 0.299 118 A C -0.721 176.952 177.584 0.149 0.000 1.089 118 A CA -0.500 51.552 52.037 0.026 0.000 0.736 118 A CB 1.212 20.141 19.000 -0.118 0.000 1.195 118 A HN 0.885 nan 8.150 nan 0.000 0.447 119 E N 2.252 122.572 120.200 0.200 0.000 2.176 119 E HA 0.312 4.660 4.350 -0.004 0.000 0.267 119 E C -0.586 176.063 176.600 0.081 0.000 0.893 119 E CA -0.482 56.001 56.400 0.140 0.000 0.761 119 E CB 1.130 30.866 29.700 0.060 0.000 1.133 119 E HN 0.713 nan 8.360 nan 0.000 0.409 120 Q N 3.086 122.839 119.800 -0.078 0.000 2.307 120 Q HA 0.089 4.427 4.340 -0.004 0.000 0.261 120 Q C 0.118 175.966 176.000 -0.254 0.000 1.051 120 Q CA 0.191 55.667 55.803 -0.544 0.000 0.911 120 Q CB 0.561 29.014 28.738 -0.474 0.000 1.227 120 Q HN 0.685 nan 8.270 nan 0.000 0.418 121 T N 1.552 115.969 114.554 -0.229 0.000 3.105 121 T HA 0.211 4.558 4.350 -0.004 0.000 0.253 121 T C -0.337 174.436 174.700 0.122 0.000 1.047 121 T CA -0.036 62.039 62.100 -0.042 0.000 0.944 121 T CB 0.147 68.998 68.868 -0.029 0.000 1.016 121 T HN 0.465 nan 8.240 nan 0.000 0.544 122 Y N 0.000 120.194 120.300 -0.176 0.000 2.660 122 Y HA 0.000 4.547 4.550 -0.004 0.000 0.201 122 Y CA 0.000 58.029 58.100 -0.119 0.000 1.940 122 Y CB 0.000 38.405 38.460 -0.092 0.000 1.050 122 Y HN 0.000 nan 8.280 nan 0.000 0.758