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 3a20_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLPGTFFEVL KNEGVVAIAT QGEDGPHLVN TWNSYLKVLD GNRIVVPVGG DATA SEQUENCE MHKTEANVAR DERVLMTLGS RKVAGRNGPG TGFLIRGSAA FRTDGPEFEA DATA SEQUENCE IARFKWARAA LVITVVSAEQ TK 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 0.000 176.258 176.300 -0.070 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 L N 6.055 127.191 121.223 -0.145 0.000 2.584 2 L HA 0.257 4.596 4.340 -0.001 0.000 0.272 2 L C -1.831 175.015 176.870 -0.041 0.000 1.195 2 L CA -1.116 53.519 54.840 -0.342 0.000 0.920 2 L CB -0.091 41.575 42.059 -0.655 0.000 1.173 2 L HN 0.114 nan 8.230 nan 0.000 0.489 3 P HA 0.100 nan 4.420 nan 0.000 0.276 3 P C 0.688 178.159 177.300 0.285 0.000 1.252 3 P CA -0.464 62.716 63.100 0.133 0.000 0.802 3 P CB 1.100 32.893 31.700 0.154 0.000 1.035 4 G N 0.821 109.799 108.800 0.298 0.000 2.469 4 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.220 4 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.220 4 G C 1.297 176.379 174.900 0.303 0.000 1.136 4 G CA 1.249 46.551 45.100 0.338 0.000 0.759 4 G HN 0.528 nan 8.290 nan 0.000 0.562 5 T N 0.665 115.380 114.554 0.268 0.000 2.803 5 T HA -0.150 4.199 4.350 -0.001 0.000 0.269 5 T C 1.886 176.736 174.700 0.249 0.000 1.052 5 T CA 1.166 63.443 62.100 0.296 0.000 1.136 5 T CB -0.266 68.850 68.868 0.413 0.000 0.864 5 T HN 0.347 nan 8.240 nan 0.000 0.467 6 F N 1.214 121.038 119.950 -0.210 0.000 2.134 6 F HA -0.027 4.500 4.527 -0.001 0.000 0.299 6 F C 1.586 177.123 175.800 -0.438 0.000 1.097 6 F CA 1.088 58.660 58.000 -0.714 0.000 1.264 6 F CB -0.467 37.784 39.000 -1.248 0.000 1.001 6 F HN 0.084 nan 8.300 nan 0.000 0.479 7 F N 0.903 120.846 119.950 -0.013 0.000 2.293 7 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 7 F C 2.393 178.135 175.800 -0.097 0.000 1.086 7 F CA 1.087 59.038 58.000 -0.080 0.000 1.375 7 F CB -0.695 38.340 39.000 0.059 0.000 1.045 7 F HN -0.018 nan 8.300 nan 0.000 0.516 8 E N 0.165 120.427 120.200 0.104 0.000 2.106 8 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 8 E C 2.617 179.219 176.600 0.003 0.000 0.984 8 E CA 0.923 57.366 56.400 0.071 0.000 0.806 8 E CB -0.683 29.075 29.700 0.098 0.000 0.750 8 E HN 0.213 nan 8.360 nan 0.000 0.458 9 V N 1.603 121.485 119.914 -0.053 0.000 2.407 9 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 9 V C 2.399 178.407 176.094 -0.143 0.000 1.055 9 V CA 1.249 63.500 62.300 -0.081 0.000 1.049 9 V CB -0.458 31.313 31.823 -0.086 0.000 0.662 9 V HN 0.244 nan 8.190 nan 0.000 0.455 10 L N -0.519 120.552 121.223 -0.253 0.000 2.549 10 L HA -0.103 4.237 4.340 -0.001 0.000 0.229 10 L C 2.165 179.005 176.870 -0.049 0.000 1.158 10 L CA 1.085 55.812 54.840 -0.189 0.000 0.842 10 L CB -0.541 41.367 42.059 -0.252 0.000 0.952 10 L HN 0.339 nan 8.230 nan 0.000 0.452 11 K N -0.302 120.085 120.400 -0.021 0.000 2.459 11 K HA 0.074 4.394 4.320 -0.001 0.000 0.193 11 K C 0.134 176.738 176.600 0.006 0.000 1.030 11 K CA 0.166 56.459 56.287 0.010 0.000 1.026 11 K CB 0.154 32.667 32.500 0.022 0.000 0.809 11 K HN 0.340 nan 8.250 nan 0.000 0.504 12 N N 1.249 119.947 118.700 -0.004 0.000 2.319 12 N HA 0.100 4.839 4.740 -0.001 0.000 0.305 12 N C -0.871 174.646 175.510 0.011 0.000 1.103 12 N CA -0.483 52.569 53.050 0.004 0.000 0.815 12 N CB 2.073 40.564 38.487 0.006 0.000 1.288 12 N HN -0.055 nan 8.380 nan 0.000 0.493 13 E N 0.053 120.263 120.200 0.017 0.000 2.373 13 E HA 0.637 4.987 4.350 -0.001 0.000 0.263 13 E C -0.153 176.497 176.600 0.083 0.000 1.073 13 E CA -0.119 56.306 56.400 0.040 0.000 0.894 13 E CB 0.782 30.477 29.700 -0.009 0.000 1.008 13 E HN 0.724 nan 8.360 nan 0.000 0.420 14 G N 0.276 109.177 108.800 0.168 0.000 2.349 14 G HA2 0.345 4.304 3.960 -0.001 0.000 0.294 14 G HA3 0.345 4.304 3.960 -0.001 0.000 0.294 14 G C -1.646 173.353 174.900 0.165 0.000 1.380 14 G CA -0.463 44.728 45.100 0.153 0.000 0.811 14 G HN 0.434 nan 8.290 nan 0.000 0.519 15 V N 0.532 120.448 119.914 0.004 0.000 2.370 15 V HA 0.523 4.643 4.120 -0.001 0.000 0.279 15 V C 0.291 176.301 176.094 -0.140 0.000 1.029 15 V CA -0.595 61.591 62.300 -0.189 0.000 0.870 15 V CB 1.159 32.827 31.823 -0.257 0.000 0.984 15 V HN 0.606 nan 8.190 nan 0.000 0.451 16 V N 4.226 124.039 119.914 -0.169 0.000 2.567 16 V HA 0.773 4.893 4.120 -0.001 0.000 0.289 16 V C 0.483 176.502 176.094 -0.126 0.000 1.049 16 V CA -0.311 61.929 62.300 -0.100 0.000 0.969 16 V CB 1.633 33.418 31.823 -0.064 0.000 0.995 16 V HN 0.986 nan 8.190 nan 0.000 0.471 17 A N 5.791 128.564 122.820 -0.079 0.000 2.355 17 A HA 0.892 5.212 4.320 -0.001 0.000 0.317 17 A C -0.873 176.680 177.584 -0.053 0.000 1.094 17 A CA -0.527 51.459 52.037 -0.085 0.000 0.764 17 A CB 0.862 19.816 19.000 -0.076 0.000 1.230 17 A HN 0.746 nan 8.150 nan 0.000 0.448 18 I N 2.079 122.613 120.570 -0.060 0.000 2.439 18 I HA 0.529 4.699 4.170 -0.001 0.000 0.285 18 I C 0.339 176.437 176.117 -0.031 0.000 1.021 18 I CA -0.349 60.932 61.300 -0.030 0.000 1.091 18 I CB 1.925 39.915 38.000 -0.017 0.000 1.242 18 I HN 0.705 nan 8.210 nan 0.000 0.439 19 A N 4.587 127.401 122.820 -0.011 0.000 2.305 19 A HA 0.897 5.216 4.320 -0.001 0.000 0.322 19 A C -0.002 177.604 177.584 0.036 0.000 1.187 19 A CA -0.362 51.674 52.037 -0.001 0.000 0.825 19 A CB 0.992 19.990 19.000 -0.004 0.000 1.164 19 A HN 0.710 nan 8.150 nan 0.000 0.498 20 T N -0.554 114.040 114.554 0.067 0.000 2.887 20 T HA 0.600 4.950 4.350 -0.001 0.000 0.292 20 T C -0.555 174.196 174.700 0.085 0.000 1.087 20 T CA -0.753 61.399 62.100 0.088 0.000 1.009 20 T CB 1.402 70.346 68.868 0.128 0.000 1.203 20 T HN 0.555 nan 8.240 nan 0.000 0.518 21 Q N 0.543 120.384 119.800 0.068 0.000 2.322 21 Q HA 0.593 4.932 4.340 -0.001 0.000 0.256 21 Q C 0.192 176.222 176.000 0.050 0.000 0.960 21 Q CA -0.083 55.752 55.803 0.053 0.000 0.934 21 Q CB 0.411 29.172 28.738 0.037 0.000 1.200 21 Q HN 1.026 nan 8.270 nan 0.000 0.435 22 G N 2.651 111.481 108.800 0.050 0.000 2.535 22 G HA2 0.160 4.119 3.960 -0.001 0.000 0.303 22 G HA3 0.160 4.119 3.960 -0.001 0.000 0.303 22 G C -0.001 174.904 174.900 0.008 0.000 1.237 22 G CA -0.436 44.677 45.100 0.022 0.000 0.986 22 G HN 0.809 nan 8.290 nan 0.000 0.494 23 E N -1.004 119.191 120.200 -0.010 0.000 2.106 23 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 23 E C 0.342 176.941 176.600 -0.002 0.000 0.984 23 E CA 1.166 57.561 56.400 -0.008 0.000 0.806 23 E CB 0.275 29.965 29.700 -0.018 0.000 0.750 23 E HN 0.445 nan 8.360 nan 0.000 0.458 24 D N -0.601 119.798 120.400 -0.001 0.000 2.804 24 D HA 0.249 4.889 4.640 -0.001 0.000 0.308 24 D C -0.383 175.924 176.300 0.012 0.000 1.371 24 D CA 0.196 54.199 54.000 0.004 0.000 0.823 24 D CB 0.340 41.140 40.800 -0.000 0.000 1.126 24 D HN 0.193 nan 8.370 nan 0.000 0.467 25 G N 0.653 109.464 108.800 0.019 0.000 2.361 25 G HA2 0.074 4.034 3.960 -0.001 0.000 0.331 25 G HA3 0.074 4.034 3.960 -0.001 0.000 0.331 25 G C -3.048 171.879 174.900 0.045 0.000 1.324 25 G CA -0.868 44.248 45.100 0.028 0.000 0.984 25 G HN -0.008 nan 8.290 nan 0.000 0.586 26 P HA 0.415 nan 4.420 nan 0.000 0.274 26 P C -1.004 176.372 177.300 0.127 0.000 1.246 26 P CA 0.149 63.291 63.100 0.069 0.000 0.795 26 P CB 1.379 33.103 31.700 0.040 0.000 1.006 27 H N -0.002 119.073 119.070 0.009 0.000 2.747 27 H HA 0.705 5.261 4.556 -0.001 0.000 0.371 27 H C -1.556 173.776 175.328 0.007 0.000 1.161 27 H CA -0.824 55.229 56.048 0.009 0.000 1.167 27 H CB 1.155 30.926 29.762 0.016 0.000 1.732 27 H HN 0.219 nan 8.280 nan 0.000 0.544 28 L N 5.321 126.208 121.223 -0.561 0.000 2.470 28 L HA 0.593 4.932 4.340 -0.001 0.000 0.268 28 L C -1.391 175.212 176.870 -0.444 0.000 0.964 28 L CA -0.632 53.995 54.840 -0.355 0.000 0.839 28 L CB 1.351 43.293 42.059 -0.194 0.000 1.276 28 L HN 0.572 nan 8.230 nan 0.000 0.403 29 V N 1.671 121.424 119.914 -0.268 0.000 3.158 29 V HA 0.782 4.902 4.120 -0.001 0.000 0.311 29 V C -0.687 175.314 176.094 -0.155 0.000 1.181 29 V CA -0.756 61.427 62.300 -0.194 0.000 1.054 29 V CB 2.253 34.017 31.823 -0.099 0.000 1.085 29 V HN 0.860 nan 8.190 nan 0.000 0.446 30 N N -0.709 117.890 118.700 -0.169 0.000 2.629 30 N HA 0.838 5.578 4.740 -0.001 0.000 0.279 30 N C -0.807 174.559 175.510 -0.240 0.000 1.344 30 N CA -0.448 52.467 53.050 -0.226 0.000 0.789 30 N CB 2.287 40.574 38.487 -0.334 0.000 1.508 30 N HN 1.080 nan 8.380 nan 0.000 0.516 31 T N -1.419 112.946 114.554 -0.316 0.000 2.665 31 T HA 0.530 4.880 4.350 -0.001 0.000 0.303 31 T C -1.967 172.443 174.700 -0.485 0.000 1.334 31 T CA -0.572 61.342 62.100 -0.311 0.000 1.011 31 T CB 0.268 69.115 68.868 -0.034 0.000 1.573 31 T HN 0.385 nan 8.240 nan 0.000 0.492 32 W N 1.507 122.622 121.300 -0.310 0.000 2.639 32 W HA 0.486 5.145 4.660 -0.001 0.000 0.347 32 W C 1.292 177.721 176.519 -0.149 0.000 1.067 32 W CA -0.662 56.486 57.345 -0.327 0.000 1.218 32 W CB 0.815 29.890 29.460 -0.642 0.000 1.393 32 W HN 0.647 nan 8.180 nan 0.000 0.557 33 N N 0.434 119.233 118.700 0.166 0.000 2.061 33 N HA -0.232 4.508 4.740 -0.001 0.000 0.193 33 N C 1.913 177.495 175.510 0.120 0.000 1.030 33 N CA 2.180 55.278 53.050 0.080 0.000 0.856 33 N CB -0.638 37.875 38.487 0.042 0.000 1.023 33 N HN 0.438 nan 8.380 nan 0.000 0.424 34 S N -0.956 114.845 115.700 0.169 0.000 2.507 34 S HA -0.065 4.405 4.470 -0.001 0.000 0.235 34 S C 1.751 176.617 174.600 0.443 0.000 0.988 34 S CA 0.478 58.816 58.200 0.229 0.000 0.944 34 S CB -0.635 62.673 63.200 0.180 0.000 0.762 34 S HN 0.483 nan 8.310 nan 0.000 0.526 35 Y N 1.032 121.453 120.300 0.201 0.000 2.490 35 Y HA 0.344 4.894 4.550 -0.000 0.000 0.285 35 Y C 0.827 176.793 175.900 0.111 0.000 1.117 35 Y CA -0.676 57.525 58.100 0.169 0.000 1.262 35 Y CB 0.142 38.634 38.460 0.054 0.000 1.043 35 Y HN 0.190 nan 8.280 nan 0.000 0.553 36 L N 2.224 123.595 121.223 0.247 0.000 2.499 36 L HA 0.016 4.356 4.340 -0.001 0.000 0.273 36 L C -0.076 176.882 176.870 0.148 0.000 1.195 36 L CA 0.243 55.175 54.840 0.153 0.000 0.882 36 L CB 0.294 42.418 42.059 0.107 0.000 1.133 36 L HN -0.060 nan 8.230 nan 0.000 0.483 37 K N 3.221 123.693 120.400 0.121 0.000 2.425 37 K HA 0.392 4.712 4.320 -0.001 0.000 0.259 37 K C -1.108 175.560 176.600 0.112 0.000 0.978 37 K CA -0.452 55.902 56.287 0.111 0.000 0.883 37 K CB 1.337 33.882 32.500 0.076 0.000 1.110 37 K HN 0.264 nan 8.250 nan 0.000 0.436 38 V N 6.350 126.361 119.914 0.162 0.000 2.432 38 V HA 0.426 4.546 4.120 -0.001 0.000 0.275 38 V C 0.102 176.278 176.094 0.137 0.000 1.043 38 V CA -0.660 61.753 62.300 0.189 0.000 0.925 38 V CB 0.681 32.728 31.823 0.374 0.000 0.985 38 V HN 0.626 nan 8.190 nan 0.000 0.466 39 L N 2.637 123.915 121.223 0.091 0.000 2.286 39 L HA 0.634 4.974 4.340 -0.001 0.000 0.265 39 L C -0.143 176.756 176.870 0.050 0.000 1.012 39 L CA -1.148 53.726 54.840 0.057 0.000 0.818 39 L CB 1.401 43.480 42.059 0.033 0.000 1.337 39 L HN 0.446 nan 8.230 nan 0.000 0.438 40 D N 0.737 121.155 120.400 0.029 0.000 2.400 40 D HA 0.259 4.899 4.640 -0.001 0.000 0.238 40 D C 0.950 177.259 176.300 0.015 0.000 1.157 40 D CA 1.321 55.333 54.000 0.019 0.000 0.889 40 D CB 0.890 41.695 40.800 0.007 0.000 1.199 40 D HN 0.826 nan 8.370 nan 0.000 0.436 41 G N 1.664 110.470 108.800 0.009 0.000 2.149 41 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.235 41 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.235 41 G C 0.138 175.036 174.900 -0.004 0.000 1.018 41 G CA 0.044 45.146 45.100 0.002 0.000 0.728 41 G HN 0.614 nan 8.290 nan 0.000 0.508 42 N N -1.271 117.426 118.700 -0.005 0.000 2.725 42 N HA -0.171 4.568 4.740 -0.001 0.000 0.251 42 N C 0.271 175.759 175.510 -0.036 0.000 1.031 42 N CA 1.803 54.834 53.050 -0.032 0.000 0.720 42 N CB -0.699 37.760 38.487 -0.046 0.000 0.930 42 N HN 0.881 nan 8.380 nan 0.000 0.543 43 R N 0.423 120.917 120.500 -0.011 0.000 2.445 43 R HA 0.551 4.890 4.340 -0.001 0.000 0.308 43 R C 0.028 176.330 176.300 0.005 0.000 0.961 43 R CA -0.710 55.384 56.100 -0.009 0.000 0.862 43 R CB 1.521 31.822 30.300 0.002 0.000 1.144 43 R HN 0.031 nan 8.270 nan 0.000 0.447 44 I N 3.987 124.553 120.570 -0.006 0.000 2.389 44 I HA 0.300 4.470 4.170 -0.001 0.000 0.288 44 I C -0.176 175.943 176.117 0.004 0.000 0.999 44 I CA -0.785 60.529 61.300 0.022 0.000 1.129 44 I CB 1.710 39.725 38.000 0.024 0.000 1.288 44 I HN 0.303 nan 8.210 nan 0.000 0.444 45 V N 7.121 127.045 119.914 0.017 0.000 2.483 45 V HA 0.537 4.657 4.120 -0.001 0.000 0.295 45 V C 0.078 176.166 176.094 -0.011 0.000 1.035 45 V CA -0.722 61.570 62.300 -0.014 0.000 0.896 45 V CB 2.401 34.217 31.823 -0.012 0.000 0.986 45 V HN 0.429 nan 8.190 nan 0.000 0.447 46 V N 6.277 126.160 119.914 -0.051 0.000 2.540 46 V HA 0.454 4.573 4.120 -0.001 0.000 0.302 46 V C -2.362 173.684 176.094 -0.080 0.000 1.035 46 V CA -1.933 60.344 62.300 -0.039 0.000 0.873 46 V CB 2.455 34.259 31.823 -0.032 0.000 0.992 46 V HN 0.756 nan 8.190 nan 0.000 0.428 47 P HA 0.196 nan 4.420 nan 0.000 0.276 47 P C -0.770 176.533 177.300 0.004 0.000 1.243 47 P CA 0.011 62.954 63.100 -0.262 0.000 0.768 47 P CB 1.352 32.550 31.700 -0.837 0.000 0.856 48 V N 4.079 124.031 119.914 0.064 0.000 2.347 48 V HA 0.391 4.511 4.120 -0.001 0.000 0.280 48 V C 1.387 177.678 176.094 0.328 0.000 1.021 48 V CA 0.334 62.764 62.300 0.216 0.000 0.847 48 V CB 0.934 32.887 31.823 0.218 0.000 0.990 48 V HN 0.792 nan 8.190 nan 0.000 0.444 49 G N 3.197 112.265 108.800 0.446 0.000 2.729 49 G HA2 0.322 4.282 3.960 -0.001 0.000 0.211 49 G HA3 0.322 4.282 3.960 -0.001 0.000 0.211 49 G C 0.983 175.983 174.900 0.167 0.000 1.182 49 G CA 0.836 46.200 45.100 0.440 0.000 0.851 49 G HN 0.819 nan 8.290 nan 0.000 0.607 50 G N -0.295 108.552 108.800 0.078 0.000 2.756 50 G HA2 0.320 4.280 3.960 -0.001 0.000 0.203 50 G HA3 0.320 4.280 3.960 -0.001 0.000 0.203 50 G C 0.773 175.538 174.900 -0.225 0.000 2.015 50 G CA 0.219 45.285 45.100 -0.056 0.000 0.835 50 G HN 0.333 nan 8.290 nan 0.000 0.648 51 M N 1.215 120.796 119.600 -0.030 0.000 2.253 51 M HA -0.193 4.287 4.480 -0.001 0.000 0.199 51 M C 0.905 177.171 176.300 -0.056 0.000 0.342 51 M CA 0.225 55.555 55.300 0.051 0.000 0.417 51 M CB -1.297 31.421 32.600 0.196 0.000 1.338 51 M HN 0.523 nan 8.290 nan 0.000 0.920 52 H N 0.146 119.248 119.070 0.053 0.000 2.372 52 H HA 0.022 4.577 4.556 -0.001 0.000 0.301 52 H C 1.792 177.080 175.328 -0.066 0.000 1.065 52 H CA 1.594 57.624 56.048 -0.031 0.000 1.364 52 H CB 0.115 29.866 29.762 -0.018 0.000 1.406 52 H HN 0.576 nan 8.280 nan 0.000 0.521 53 K N 0.043 120.483 120.400 0.068 0.000 2.097 53 K HA -0.053 4.267 4.320 -0.001 0.000 0.205 53 K C 2.175 178.758 176.600 -0.028 0.000 1.050 53 K CA 1.382 57.628 56.287 -0.067 0.000 0.938 53 K CB -0.022 32.310 32.500 -0.280 0.000 0.718 53 K HN 0.084 nan 8.250 nan 0.000 0.442 54 T N 1.398 116.017 114.554 0.109 0.000 2.746 54 T HA -0.193 4.157 4.350 -0.001 0.000 0.267 54 T C 1.806 176.554 174.700 0.080 0.000 1.039 54 T CA 1.497 63.713 62.100 0.193 0.000 1.142 54 T CB -0.126 68.913 68.868 0.285 0.000 0.866 54 T HN 0.380 nan 8.240 nan 0.000 0.444 55 E N 0.749 120.861 120.200 -0.146 0.000 2.110 55 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 55 E C 2.354 178.780 176.600 -0.290 0.000 0.988 55 E CA 0.955 56.975 56.400 -0.633 0.000 0.804 55 E CB -0.194 28.859 29.700 -1.077 0.000 0.745 55 E HN 0.477 nan 8.360 nan 0.000 0.458 56 A N 1.190 123.918 122.820 -0.154 0.000 1.902 56 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 56 A C 1.913 179.467 177.584 -0.050 0.000 1.181 56 A CA 1.584 53.566 52.037 -0.092 0.000 0.623 56 A CB -0.556 18.403 19.000 -0.069 0.000 0.818 56 A HN 0.261 nan 8.150 nan 0.000 0.443 57 N N 0.173 118.859 118.700 -0.022 0.000 2.142 57 N HA -0.107 4.633 4.740 -0.001 0.000 0.186 57 N C 1.634 177.167 175.510 0.039 0.000 1.023 57 N CA 1.522 54.582 53.050 0.016 0.000 0.852 57 N CB -0.622 37.894 38.487 0.049 0.000 0.998 57 N HN 0.241 nan 8.380 nan 0.000 0.424 58 V N 1.565 121.519 119.914 0.066 0.000 2.490 58 V HA -0.158 3.962 4.120 -0.001 0.000 0.250 58 V C 2.316 178.450 176.094 0.067 0.000 1.061 58 V CA 1.590 63.957 62.300 0.111 0.000 1.064 58 V CB -0.907 31.074 31.823 0.264 0.000 0.670 58 V HN 0.290 nan 8.190 nan 0.000 0.461 59 A N 0.078 122.908 122.820 0.015 0.000 1.972 59 A HA -0.233 4.086 4.320 -0.001 0.000 0.219 59 A C 2.399 179.990 177.584 0.011 0.000 1.169 59 A CA 2.034 54.074 52.037 0.004 0.000 0.635 59 A CB -0.420 18.561 19.000 -0.032 0.000 0.810 59 A HN 0.556 nan 8.150 nan 0.000 0.446 60 R N -1.252 119.255 120.500 0.011 0.000 2.128 60 R HA 0.006 4.346 4.340 -0.001 0.000 0.211 60 R C -0.695 175.618 176.300 0.021 0.000 1.067 60 R CA 1.081 57.188 56.100 0.011 0.000 1.010 60 R CB 0.300 30.604 30.300 0.005 0.000 0.922 60 R HN 0.313 nan 8.270 nan 0.000 0.457 61 D N 0.751 121.169 120.400 0.031 0.000 2.479 61 D HA -0.018 4.621 4.640 -0.001 0.000 0.246 61 D C 0.100 176.430 176.300 0.050 0.000 1.336 61 D CA -0.319 53.702 54.000 0.035 0.000 0.967 61 D CB 1.555 42.374 40.800 0.032 0.000 1.275 61 D HN 0.274 nan 8.370 nan 0.000 0.577 62 E N 3.330 123.560 120.200 0.050 0.000 2.418 62 E HA -0.074 4.276 4.350 -0.001 0.000 0.197 62 E C -0.208 176.424 176.600 0.054 0.000 1.026 62 E CA 0.165 56.603 56.400 0.063 0.000 0.862 62 E CB 0.129 29.862 29.700 0.056 0.000 0.799 62 E HN 0.368 nan 8.360 nan 0.000 0.518 63 R N 1.296 121.821 120.500 0.042 0.000 2.347 63 R HA 0.286 4.626 4.340 -0.001 0.000 0.304 63 R C 0.167 176.490 176.300 0.038 0.000 1.072 63 R CA -0.087 56.033 56.100 0.033 0.000 0.980 63 R CB 1.320 31.635 30.300 0.025 0.000 0.986 63 R HN 0.092 nan 8.270 nan 0.000 0.448 64 V N 0.946 120.879 119.914 0.032 0.000 3.102 64 V HA 0.670 4.789 4.120 -0.001 0.000 0.312 64 V C -0.722 175.384 176.094 0.020 0.000 1.135 64 V CA -1.164 61.156 62.300 0.032 0.000 1.022 64 V CB 2.139 33.985 31.823 0.038 0.000 1.056 64 V HN 0.562 nan 8.190 nan 0.000 0.436 65 L N 2.974 124.208 121.223 0.019 0.000 2.362 65 L HA 0.726 5.066 4.340 -0.001 0.000 0.271 65 L C -0.502 176.376 176.870 0.013 0.000 1.002 65 L CA -0.497 54.352 54.840 0.015 0.000 0.818 65 L CB 2.018 44.085 42.059 0.014 0.000 1.298 65 L HN 0.857 nan 8.230 nan 0.000 0.420 66 M N 2.906 122.517 119.600 0.020 0.000 2.386 66 M HA 0.577 5.057 4.480 -0.001 0.000 0.293 66 M C -1.188 175.142 176.300 0.049 0.000 1.120 66 M CA -0.171 55.144 55.300 0.025 0.000 0.909 66 M CB 2.462 35.079 32.600 0.028 0.000 1.661 66 M HN 0.699 nan 8.290 nan 0.000 0.452 67 T N 3.415 117.993 114.554 0.040 0.000 2.893 67 T HA 0.852 5.201 4.350 -0.001 0.000 0.291 67 T C -0.749 173.985 174.700 0.056 0.000 1.028 67 T CA -0.792 61.346 62.100 0.062 0.000 0.995 67 T CB 1.815 70.702 68.868 0.030 0.000 1.051 67 T HN 0.958 nan 8.240 nan 0.000 0.470 68 L N -1.304 119.976 121.223 0.095 0.000 2.775 68 L HA 0.969 5.309 4.340 -0.001 0.000 0.263 68 L C -0.522 176.407 176.870 0.099 0.000 1.017 68 L CA -0.919 53.961 54.840 0.066 0.000 0.891 68 L CB 1.399 43.485 42.059 0.044 0.000 1.482 68 L HN 1.180 nan 8.230 nan 0.000 0.410 69 G N -0.280 108.553 108.800 0.055 0.000 2.489 69 G HA2 0.598 4.557 3.960 -0.001 0.000 0.305 69 G HA3 0.598 4.557 3.960 -0.001 0.000 0.305 69 G C -1.873 173.046 174.900 0.031 0.000 1.311 69 G CA 0.004 45.141 45.100 0.061 0.000 0.813 69 G HN 0.991 nan 8.290 nan 0.000 0.480 70 S N -1.657 114.059 115.700 0.027 0.000 2.563 70 S HA 0.446 4.916 4.470 -0.001 0.000 0.279 70 S C 0.491 175.100 174.600 0.014 0.000 1.155 70 S CA -0.299 57.913 58.200 0.019 0.000 0.928 70 S CB 1.923 65.134 63.200 0.018 0.000 1.107 70 S HN 0.953 nan 8.310 nan 0.000 0.462 71 R N 3.071 123.577 120.500 0.010 0.000 2.280 71 R HA 0.246 4.586 4.340 -0.001 0.000 0.207 71 R C 1.269 177.574 176.300 0.009 0.000 1.043 71 R CA 1.483 57.586 56.100 0.006 0.000 1.006 71 R CB -0.141 30.162 30.300 0.005 0.000 0.885 71 R HN 0.641 nan 8.270 nan 0.000 0.467 72 K N -0.712 119.696 120.400 0.013 0.000 2.459 72 K HA 0.115 4.434 4.320 -0.001 0.000 0.193 72 K C -0.412 176.200 176.600 0.019 0.000 1.030 72 K CA 0.246 56.542 56.287 0.014 0.000 1.026 72 K CB 0.671 33.179 32.500 0.014 0.000 0.809 72 K HN -0.053 nan 8.250 nan 0.000 0.504 73 V N 1.707 121.635 119.914 0.024 0.000 2.417 73 V HA 0.325 4.445 4.120 -0.001 0.000 0.291 73 V C -0.091 176.018 176.094 0.025 0.000 1.024 73 V CA -1.253 61.067 62.300 0.035 0.000 0.861 73 V CB 1.314 33.171 31.823 0.057 0.000 0.985 73 V HN 0.142 nan 8.190 nan 0.000 0.436 74 A N 3.972 126.807 122.820 0.025 0.000 2.520 74 A HA 0.601 4.921 4.320 -0.001 0.000 0.245 74 A C 0.869 178.455 177.584 0.005 0.000 1.072 74 A CA 0.653 52.698 52.037 0.013 0.000 0.761 74 A CB 0.093 19.102 19.000 0.016 0.000 1.004 74 A HN 1.099 nan 8.150 nan 0.000 0.499 75 G N 0.722 109.515 108.800 -0.013 0.000 2.532 75 G HA2 0.407 4.367 3.960 -0.001 0.000 0.291 75 G HA3 0.407 4.367 3.960 -0.001 0.000 0.291 75 G C 0.759 175.644 174.900 -0.024 0.000 1.349 75 G CA -0.598 44.481 45.100 -0.035 0.000 1.038 75 G HN 0.754 nan 8.290 nan 0.000 0.518 76 R N -0.872 119.607 120.500 -0.035 0.000 2.115 76 R HA -0.009 4.331 4.340 -0.001 0.000 0.230 76 R C 1.248 177.539 176.300 -0.016 0.000 1.111 76 R CA 1.400 57.486 56.100 -0.022 0.000 0.976 76 R CB -0.014 30.270 30.300 -0.028 0.000 0.870 76 R HN 0.547 nan 8.270 nan 0.000 0.445 77 N N -0.837 117.852 118.700 -0.019 0.000 2.170 77 N HA 0.169 4.908 4.740 -0.001 0.000 0.222 77 N C -0.152 175.351 175.510 -0.012 0.000 1.218 77 N CA -0.181 52.861 53.050 -0.014 0.000 0.889 77 N CB 1.841 40.319 38.487 -0.015 0.000 1.083 77 N HN 0.123 nan 8.380 nan 0.000 0.520 78 G N 0.825 109.618 108.800 -0.013 0.000 2.322 78 G HA2 0.177 4.137 3.960 -0.001 0.000 0.295 78 G HA3 0.177 4.137 3.960 -0.001 0.000 0.295 78 G C -3.222 171.673 174.900 -0.009 0.000 1.369 78 G CA -0.781 44.314 45.100 -0.010 0.000 0.821 78 G HN -0.270 nan 8.290 nan 0.000 0.536 79 P HA 0.456 nan 4.420 nan 0.000 0.268 79 P C 0.514 177.809 177.300 -0.008 0.000 1.205 79 P CA 1.867 64.965 63.100 -0.004 0.000 0.771 79 P CB 0.962 32.661 31.700 -0.002 0.000 0.858 80 G N 0.336 109.133 108.800 -0.005 0.000 2.777 80 G HA2 0.160 4.120 3.960 -0.001 0.000 0.686 80 G HA3 0.160 4.120 3.960 -0.001 0.000 0.686 80 G C -0.693 174.192 174.900 -0.025 0.000 1.177 80 G CA -0.273 44.822 45.100 -0.009 0.000 0.775 80 G HN 0.751 nan 8.290 nan 0.000 0.613 81 T N -0.135 114.402 114.554 -0.028 0.000 2.739 81 T HA 1.004 5.354 4.350 -0.001 0.000 0.303 81 T C 0.294 174.951 174.700 -0.073 0.000 1.389 81 T CA 0.805 62.858 62.100 -0.078 0.000 1.001 81 T CB 1.401 70.212 68.868 -0.096 0.000 1.436 81 T HN 2.596 nan 8.240 nan 0.000 0.500 82 G N 0.309 108.993 108.800 -0.192 0.000 2.550 82 G HA2 0.645 4.605 3.960 -0.001 0.000 0.293 82 G HA3 0.645 4.605 3.960 -0.001 0.000 0.293 82 G C -2.343 172.352 174.900 -0.341 0.000 1.402 82 G CA -0.596 44.452 45.100 -0.087 0.000 0.784 82 G HN 0.558 nan 8.290 nan 0.000 0.482 83 F N -0.937 119.038 119.950 0.042 0.000 2.599 83 F HA 0.698 5.225 4.527 -0.001 0.000 0.311 83 F C -0.434 175.387 175.800 0.035 0.000 1.076 83 F CA -0.896 57.137 58.000 0.055 0.000 0.937 83 F CB 2.517 41.592 39.000 0.125 0.000 1.282 83 F HN 0.426 nan 8.300 nan 0.000 0.460 84 L N 4.416 125.759 121.223 0.200 0.000 2.298 84 L HA 0.639 4.979 4.340 -0.001 0.000 0.284 84 L C -1.397 175.542 176.870 0.115 0.000 1.013 84 L CA -0.372 54.535 54.840 0.112 0.000 0.824 84 L CB 0.481 42.572 42.059 0.053 0.000 1.221 84 L HN 0.334 nan 8.230 nan 0.000 0.418 85 I N 5.404 126.022 120.570 0.081 0.000 2.404 85 I HA 0.479 4.648 4.170 -0.001 0.000 0.293 85 I C 0.067 176.190 176.117 0.009 0.000 0.992 85 I CA -0.423 60.893 61.300 0.025 0.000 1.149 85 I CB 1.599 39.597 38.000 -0.003 0.000 1.315 85 I HN 0.641 nan 8.210 nan 0.000 0.446 86 R N 3.370 123.867 120.500 -0.005 0.000 2.562 86 R HA 0.801 5.140 4.340 -0.001 0.000 0.298 86 R C -0.118 176.173 176.300 -0.015 0.000 0.961 86 R CA -0.685 55.413 56.100 -0.003 0.000 0.881 86 R CB 2.603 32.904 30.300 0.002 0.000 1.159 86 R HN 0.911 nan 8.270 nan 0.000 0.450 87 G N 0.125 108.920 108.800 -0.008 0.000 2.488 87 G HA2 0.283 4.242 3.960 -0.001 0.000 0.301 87 G HA3 0.283 4.242 3.960 -0.001 0.000 0.301 87 G C -1.410 173.490 174.900 0.000 0.000 1.339 87 G CA -0.693 44.400 45.100 -0.012 0.000 0.803 87 G HN 0.499 nan 8.290 nan 0.000 0.482 88 S N -0.951 114.749 115.700 0.001 0.000 2.525 88 S HA 0.842 5.312 4.470 -0.001 0.000 0.290 88 S C 0.082 174.689 174.600 0.012 0.000 1.152 88 S CA 0.091 58.299 58.200 0.013 0.000 1.072 88 S CB 1.751 64.960 63.200 0.015 0.000 1.027 88 S HN 1.897 nan 8.310 nan 0.000 0.500 89 A N 1.716 124.555 122.820 0.031 0.000 2.337 89 A HA 0.970 5.290 4.320 -0.001 0.000 0.331 89 A C -0.140 177.485 177.584 0.069 0.000 1.137 89 A CA -0.703 51.349 52.037 0.025 0.000 0.807 89 A CB 1.189 20.215 19.000 0.043 0.000 1.250 89 A HN 1.811 nan 8.150 nan 0.000 0.468 90 A N 0.596 123.434 122.820 0.030 0.000 2.547 90 A HA 0.729 5.048 4.320 -0.001 0.000 0.297 90 A C -1.576 176.034 177.584 0.044 0.000 1.056 90 A CA -0.429 51.674 52.037 0.110 0.000 0.688 90 A CB 0.789 19.830 19.000 0.069 0.000 1.282 90 A HN 0.693 nan 8.150 nan 0.000 0.400 91 F N 2.089 122.059 119.950 0.033 0.000 2.436 91 F HA 0.666 5.193 4.527 -0.001 0.000 0.340 91 F C 0.714 176.536 175.800 0.037 0.000 1.113 91 F CA -0.222 57.803 58.000 0.040 0.000 1.022 91 F CB 1.714 40.734 39.000 0.033 0.000 1.128 91 F HN 0.430 nan 8.300 nan 0.000 0.466 92 R N 0.757 121.357 120.500 0.168 0.000 2.670 92 R HA 0.462 4.801 4.340 -0.001 0.000 0.289 92 R C 0.423 176.769 176.300 0.077 0.000 0.965 92 R CA -0.441 55.730 56.100 0.118 0.000 0.899 92 R CB 1.315 31.685 30.300 0.117 0.000 1.173 92 R HN 0.713 nan 8.270 nan 0.000 0.456 93 T N -3.611 110.880 114.554 -0.105 0.000 3.040 93 T HA 0.137 4.487 4.350 -0.001 0.000 0.266 93 T C 0.165 174.396 174.700 -0.781 0.000 1.005 93 T CA -0.166 61.649 62.100 -0.475 0.000 0.906 93 T CB 0.122 68.817 68.868 -0.288 0.000 1.082 93 T HN 0.632 nan 8.240 nan 0.000 0.531 94 D N -0.437 119.782 120.400 -0.302 0.000 2.665 94 D HA 0.510 5.150 4.640 -0.001 0.000 0.287 94 D C 0.184 176.526 176.300 0.070 0.000 1.266 94 D CA -0.004 53.919 54.000 -0.128 0.000 0.830 94 D CB 1.178 41.911 40.800 -0.111 0.000 1.356 94 D HN 0.634 nan 8.370 nan 0.000 0.437 95 G N -0.046 108.814 108.800 0.100 0.000 2.712 95 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.683 95 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.683 95 G C -1.969 173.002 174.900 0.119 0.000 1.320 95 G CA -0.220 44.934 45.100 0.091 0.000 0.847 95 G HN 0.529 nan 8.290 nan 0.000 0.553 96 P HA -0.094 nan 4.420 nan 0.000 0.218 96 P C 1.226 178.555 177.300 0.048 0.000 1.148 96 P CA 1.923 65.054 63.100 0.051 0.000 0.822 96 P CB 0.072 31.791 31.700 0.031 0.000 0.784 97 E N -1.309 118.931 120.200 0.066 0.000 2.106 97 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 97 E C 1.888 178.529 176.600 0.069 0.000 0.984 97 E CA 0.669 57.101 56.400 0.053 0.000 0.806 97 E CB -0.518 29.214 29.700 0.053 0.000 0.750 97 E HN 0.220 nan 8.360 nan 0.000 0.458 98 F N 2.202 122.144 119.950 -0.013 0.000 2.128 98 F HA -0.098 4.429 4.527 -0.001 0.000 0.295 98 F C 2.029 177.816 175.800 -0.022 0.000 1.100 98 F CA 1.092 59.081 58.000 -0.018 0.000 1.260 98 F CB 0.145 39.140 39.000 -0.009 0.000 1.009 98 F HN -0.166 nan 8.300 nan 0.000 0.476 99 E N 0.836 121.007 120.200 -0.048 0.000 2.209 99 E HA -0.200 4.150 4.350 -0.001 0.000 0.196 99 E C 2.351 178.834 176.600 -0.194 0.000 0.993 99 E CA 0.987 57.300 56.400 -0.145 0.000 0.819 99 E CB -0.850 28.847 29.700 -0.006 0.000 0.745 99 E HN 0.518 nan 8.360 nan 0.000 0.477 100 A N 1.257 123.994 122.820 -0.138 0.000 2.024 100 A HA -0.163 4.157 4.320 -0.001 0.000 0.220 100 A C 1.967 179.470 177.584 -0.136 0.000 1.164 100 A CA 1.595 53.570 52.037 -0.103 0.000 0.643 100 A CB -0.379 18.592 19.000 -0.048 0.000 0.806 100 A HN 0.313 nan 8.150 nan 0.000 0.451 101 I N -4.885 115.545 120.570 -0.234 0.000 4.050 101 I HA 0.551 4.721 4.170 -0.001 0.000 0.327 101 I C 1.531 177.442 176.117 -0.343 0.000 1.473 101 I CA -0.004 61.191 61.300 -0.174 0.000 1.124 101 I CB -0.288 37.640 38.000 -0.121 0.000 1.129 101 I HN 0.005 nan 8.210 nan 0.000 0.428 102 A N 2.432 124.923 122.820 -0.549 0.000 2.131 102 A HA -0.184 4.135 4.320 -0.001 0.000 0.220 102 A C 2.427 179.790 177.584 -0.368 0.000 1.158 102 A CA 1.735 53.417 52.037 -0.592 0.000 0.665 102 A CB -0.731 17.973 19.000 -0.494 0.000 0.795 102 A HN 0.678 nan 8.150 nan 0.000 0.460 103 R N -1.499 118.775 120.500 -0.377 0.000 2.152 103 R HA -0.048 4.291 4.340 -0.001 0.000 0.232 103 R C -0.326 175.655 176.300 -0.531 0.000 1.117 103 R CA 0.814 56.658 56.100 -0.427 0.000 0.981 103 R CB -0.644 29.354 30.300 -0.503 0.000 0.870 103 R HN 0.369 nan 8.270 nan 0.000 0.451 104 F N 2.530 122.182 119.950 -0.496 0.000 2.439 104 F HA 0.225 4.752 4.527 -0.000 0.000 0.356 104 F C 0.954 176.317 175.800 -0.729 0.000 1.161 104 F CA -0.577 56.961 58.000 -0.771 0.000 1.151 104 F CB 1.143 39.368 39.000 -1.292 0.000 1.222 104 F HN -0.218 nan 8.300 nan 0.000 0.558 105 K N 3.673 123.905 120.400 -0.280 0.000 2.362 105 K HA -0.138 4.182 4.320 -0.001 0.000 0.200 105 K C 1.684 178.288 176.600 0.007 0.000 1.046 105 K CA 0.631 56.859 56.287 -0.098 0.000 0.952 105 K CB -0.197 32.308 32.500 0.010 0.000 0.753 105 K HN 0.778 nan 8.250 nan 0.000 0.466 106 W N 0.509 121.886 121.300 0.129 0.000 3.139 106 W HA 0.346 5.006 4.660 0.000 0.000 0.260 106 W C 0.122 176.718 176.519 0.130 0.000 1.312 106 W CA -0.549 56.869 57.345 0.122 0.000 1.606 106 W CB -0.475 29.056 29.460 0.118 0.000 1.118 106 W HN -0.199 nan 8.180 nan 0.000 0.675 107 A N 3.288 125.990 122.820 -0.197 0.000 2.396 107 A HA 0.212 4.532 4.320 -0.001 0.000 0.279 107 A C 1.479 179.178 177.584 0.190 0.000 1.165 107 A CA -0.406 51.579 52.037 -0.086 0.000 0.824 107 A CB 0.108 18.881 19.000 -0.379 0.000 1.100 107 A HN 0.433 nan 8.150 nan 0.000 0.516 108 R N 2.096 122.739 120.500 0.237 0.000 2.246 108 R HA 0.470 4.810 4.340 -0.001 0.000 0.199 108 R C 0.455 176.885 176.300 0.218 0.000 0.984 108 R CA 0.988 57.214 56.100 0.210 0.000 1.015 108 R CB -0.031 30.377 30.300 0.180 0.000 0.930 108 R HN 0.859 nan 8.270 nan 0.000 0.475 109 A N 0.304 123.318 122.820 0.322 0.000 2.511 109 A HA 0.715 5.035 4.320 -0.001 0.000 0.293 109 A C -1.817 175.974 177.584 0.345 0.000 1.098 109 A CA -0.500 51.750 52.037 0.355 0.000 0.643 109 A CB 0.871 20.049 19.000 0.296 0.000 1.302 109 A HN 0.263 nan 8.150 nan 0.000 0.446 110 A N -0.125 122.870 122.820 0.291 0.000 2.343 110 A HA 0.662 4.982 4.320 -0.001 0.000 0.316 110 A C -1.104 176.398 177.584 -0.136 0.000 1.104 110 A CA -0.440 51.647 52.037 0.082 0.000 0.768 110 A CB 0.983 20.060 19.000 0.128 0.000 1.213 110 A HN 1.955 nan 8.150 nan 0.000 0.456 111 L N 4.005 125.049 121.223 -0.298 0.000 2.255 111 L HA 0.593 4.933 4.340 -0.001 0.000 0.289 111 L C -0.914 175.780 176.870 -0.294 0.000 1.046 111 L CA -0.015 54.465 54.840 -0.599 0.000 0.816 111 L CB 0.969 42.665 42.059 -0.605 0.000 1.197 111 L HN 0.356 nan 8.230 nan 0.000 0.427 112 V N 6.899 126.671 119.914 -0.237 0.000 2.350 112 V HA 0.419 4.539 4.120 -0.001 0.000 0.276 112 V C 0.105 176.145 176.094 -0.090 0.000 1.028 112 V CA -0.526 61.708 62.300 -0.110 0.000 0.860 112 V CB 1.205 32.997 31.823 -0.052 0.000 0.990 112 V HN 0.519 nan 8.190 nan 0.000 0.453 113 I N 4.015 124.545 120.570 -0.066 0.000 2.330 113 I HA 0.304 4.474 4.170 -0.001 0.000 0.289 113 I C 0.513 176.608 176.117 -0.036 0.000 1.001 113 I CA 0.005 61.276 61.300 -0.047 0.000 1.193 113 I CB 1.537 39.511 38.000 -0.043 0.000 1.345 113 I HN 0.492 nan 8.210 nan 0.000 0.461 114 T N 6.110 120.648 114.554 -0.027 0.000 2.727 114 T HA 0.317 4.667 4.350 -0.001 0.000 0.298 114 T C 0.432 175.111 174.700 -0.034 0.000 0.942 114 T CA -0.342 61.742 62.100 -0.026 0.000 0.997 114 T CB 0.812 69.672 68.868 -0.013 0.000 0.917 114 T HN 0.227 nan 8.240 nan 0.000 0.487 115 V N 4.852 124.733 119.914 -0.055 0.000 2.585 115 V HA 0.061 4.180 4.120 -0.001 0.000 0.296 115 V C 1.246 177.308 176.094 -0.054 0.000 1.035 115 V CA 0.104 62.361 62.300 -0.072 0.000 1.084 115 V CB 1.098 32.841 31.823 -0.132 0.000 0.953 115 V HN 0.769 nan 8.190 nan 0.000 0.483 116 V N 3.048 122.937 119.914 -0.042 0.000 3.212 116 V HA 0.154 4.273 4.120 -0.001 0.000 0.244 116 V C 0.698 176.774 176.094 -0.029 0.000 1.151 116 V CA 1.188 63.471 62.300 -0.028 0.000 1.119 116 V CB 0.860 32.674 31.823 -0.015 0.000 0.838 116 V HN 0.985 nan 8.190 nan 0.000 0.470 117 S N -0.380 115.299 115.700 -0.035 0.000 2.537 117 S HA 0.834 5.304 4.470 -0.001 0.000 0.270 117 S C -0.931 173.650 174.600 -0.032 0.000 1.142 117 S CA -0.076 58.109 58.200 -0.025 0.000 0.870 117 S CB 2.266 65.463 63.200 -0.005 0.000 1.112 117 S HN 0.614 nan 8.310 nan 0.000 0.466 118 A N 1.515 124.324 122.820 -0.018 0.000 2.385 118 A HA 0.767 5.087 4.320 -0.001 0.000 0.290 118 A C -0.662 177.008 177.584 0.143 0.000 1.094 118 A CA -0.480 51.568 52.037 0.017 0.000 0.729 118 A CB 1.145 20.060 19.000 -0.142 0.000 1.194 118 A HN 0.911 nan 8.150 nan 0.000 0.442 119 E N 2.606 122.925 120.200 0.199 0.000 2.176 119 E HA 0.329 4.679 4.350 -0.001 0.000 0.267 119 E C -0.623 176.024 176.600 0.079 0.000 0.893 119 E CA -0.481 56.002 56.400 0.139 0.000 0.761 119 E CB 1.118 30.849 29.700 0.053 0.000 1.133 119 E HN 0.699 nan 8.360 nan 0.000 0.409 120 Q N 3.268 123.005 119.800 -0.104 0.000 2.323 120 Q HA 0.093 4.432 4.340 -0.001 0.000 0.257 120 Q C 0.195 176.001 176.000 -0.323 0.000 1.022 120 Q CA 0.056 55.475 55.803 -0.639 0.000 0.919 120 Q CB 0.613 29.006 28.738 -0.574 0.000 1.220 120 Q HN 0.706 nan 8.270 nan 0.000 0.427 121 T N 0.970 115.344 114.554 -0.300 0.000 3.188 121 T HA 0.241 4.591 4.350 -0.001 0.000 0.250 121 T C 0.175 174.792 174.700 -0.138 0.000 1.077 121 T CA -0.120 61.886 62.100 -0.157 0.000 0.967 121 T CB 0.191 69.001 68.868 -0.097 0.000 1.006 121 T HN 0.492 nan 8.240 nan 0.000 0.552 122 K N 0.000 120.294 120.400 -0.176 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 122 K CA 0.000 56.215 56.287 -0.121 0.000 0.838 122 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543