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 2wyf_1_F DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.701 177.584 0.195 0.000 1.274 1 A CA 0.000 52.110 52.037 0.121 0.000 0.836 1 A CB 0.000 19.077 19.000 0.128 0.000 0.831 2 W N 2.176 123.489 121.300 0.020 0.000 2.702 2 W HA 0.730 5.389 4.660 -0.001 0.000 0.331 2 W C -0.902 175.631 176.519 0.023 0.000 1.049 2 W CA -0.170 57.189 57.345 0.022 0.000 1.230 2 W CB 1.404 30.880 29.460 0.027 0.000 1.408 2 W HN 0.211 nan 8.180 nan 0.000 0.492 3 K N 4.139 124.110 120.400 -0.715 0.000 2.464 3 K HA 0.820 5.140 4.320 0.000 0.000 0.253 3 K C -0.211 175.595 176.600 -1.323 0.000 0.933 3 K CA -0.854 55.001 56.287 -0.719 0.000 0.801 3 K CB 2.324 34.621 32.500 -0.338 0.000 1.271 3 K HN 0.742 nan 8.250 nan 0.000 0.430 4 G N 1.118 109.317 108.800 -1.002 0.000 2.399 4 G HA2 0.175 4.135 3.960 0.000 0.000 0.256 4 G HA3 0.175 4.135 3.960 0.000 0.000 0.256 4 G C -1.726 173.079 174.900 -0.158 0.000 1.236 4 G CA -0.532 44.119 45.100 -0.747 0.000 0.914 4 G HN 0.469 nan 8.290 nan 0.000 0.482 5 E N -1.282 118.995 120.200 0.128 0.000 2.352 5 E HA 0.541 4.891 4.350 0.000 0.000 0.280 5 E C -1.518 175.228 176.600 0.243 0.000 0.930 5 E CA -0.682 55.820 56.400 0.170 0.000 0.765 5 E CB 2.970 32.714 29.700 0.073 0.000 1.219 5 E HN 0.456 nan 8.360 nan 0.000 0.434 6 V N 3.604 123.642 119.914 0.207 0.000 2.444 6 V HA 0.390 4.510 4.120 0.000 0.000 0.294 6 V C 0.079 176.196 176.094 0.039 0.000 1.022 6 V CA -0.832 61.566 62.300 0.164 0.000 0.850 6 V CB 1.173 33.136 31.823 0.233 0.000 0.992 6 V HN 0.613 nan 8.190 nan 0.000 0.426 7 L N 3.168 124.396 121.223 0.008 0.000 2.397 7 L HA 0.368 4.708 4.340 0.000 0.000 0.271 7 L C 1.656 178.436 176.870 -0.151 0.000 1.148 7 L CA 0.006 54.797 54.840 -0.081 0.000 0.825 7 L CB 1.382 43.416 42.059 -0.041 0.000 1.117 7 L HN 0.837 nan 8.230 nan 0.000 0.456 8 A N 2.293 124.886 122.820 -0.377 0.000 2.067 8 A HA -0.115 4.205 4.320 0.000 0.000 0.217 8 A C 1.450 178.907 177.584 -0.211 0.000 1.156 8 A CA 1.230 52.826 52.037 -0.736 0.000 0.683 8 A CB -0.464 17.741 19.000 -1.325 0.000 0.808 8 A HN 0.897 nan 8.150 nan 0.000 0.455 9 N N -0.583 118.082 118.700 -0.058 0.000 2.270 9 N HA 0.013 4.753 4.740 0.000 0.000 0.198 9 N C -0.275 175.311 175.510 0.127 0.000 1.117 9 N CA -0.087 53.024 53.050 0.102 0.000 0.845 9 N CB -0.617 37.888 38.487 0.031 0.000 0.980 9 N HN 0.202 nan 8.380 nan 0.000 0.486 10 N N 1.342 120.093 118.700 0.086 0.000 2.521 10 N HA 0.044 4.784 4.740 0.000 0.000 0.236 10 N C 0.589 176.040 175.510 -0.099 0.000 1.067 10 N CA -0.134 52.921 53.050 0.007 0.000 0.939 10 N CB 0.698 39.192 38.487 0.011 0.000 1.201 10 N HN 0.281 nan 8.380 nan 0.000 0.511 11 E N 2.697 122.692 120.200 -0.342 0.000 2.204 11 E HA -0.139 4.211 4.350 0.000 0.000 0.195 11 E C 1.184 177.519 176.600 -0.442 0.000 0.990 11 E CA 1.010 56.885 56.400 -0.875 0.000 0.821 11 E CB 0.141 29.350 29.700 -0.818 0.000 0.750 11 E HN 0.690 nan 8.360 nan 0.000 0.477 12 A N 0.598 123.286 122.820 -0.220 0.000 2.119 12 A HA 0.249 4.569 4.320 0.000 0.000 0.216 12 A C 1.218 178.755 177.584 -0.077 0.000 1.152 12 A CA 1.048 53.010 52.037 -0.125 0.000 0.708 12 A CB -0.623 18.329 19.000 -0.079 0.000 0.805 12 A HN 0.450 nan 8.150 nan 0.000 0.460 13 G N -1.289 107.479 108.800 -0.054 0.000 2.828 13 G HA2 -0.040 3.920 3.960 0.000 0.000 0.463 13 G HA3 -0.040 3.920 3.960 0.000 0.000 0.463 13 G C -0.444 174.461 174.900 0.008 0.000 1.394 13 G CA 0.030 45.132 45.100 0.004 0.000 0.862 13 G HN 0.917 nan 8.290 nan 0.000 0.540 14 Q N -0.571 119.242 119.800 0.023 0.000 2.372 14 Q HA 0.584 4.924 4.340 0.000 0.000 0.259 14 Q C 0.065 176.024 176.000 -0.068 0.000 0.993 14 Q CA -0.622 55.196 55.803 0.025 0.000 0.854 14 Q CB 1.473 30.280 28.738 0.115 0.000 1.231 14 Q HN 0.965 nan 8.270 nan 0.000 0.462 15 V N 4.760 124.639 119.914 -0.059 0.000 2.479 15 V HA 0.242 4.362 4.120 0.000 0.000 0.281 15 V C 0.689 176.662 176.094 -0.201 0.000 1.031 15 V CA 0.177 62.408 62.300 -0.115 0.000 1.038 15 V CB 0.243 32.032 31.823 -0.056 0.000 0.981 15 V HN 0.957 nan 8.190 nan 0.000 0.478 16 T N 1.334 115.630 114.554 -0.430 0.000 2.912 16 T HA 0.268 4.618 4.350 0.000 0.000 0.280 16 T C 1.142 175.606 174.700 -0.394 0.000 0.989 16 T CA -0.024 61.580 62.100 -0.827 0.000 0.995 16 T CB 1.495 69.423 68.868 -1.566 0.000 1.077 16 T HN 0.701 nan 8.240 nan 0.000 0.531 17 S N 0.195 115.728 115.700 -0.279 0.000 2.607 17 S HA 0.129 4.599 4.470 0.000 0.000 0.224 17 S C 0.821 175.395 174.600 -0.044 0.000 0.969 17 S CA -0.413 57.771 58.200 -0.027 0.000 0.927 17 S CB -0.528 62.766 63.200 0.156 0.000 0.772 17 S HN 0.649 nan 8.310 nan 0.000 0.533 18 I N 3.597 124.083 120.570 -0.140 0.000 2.436 18 I HA 0.237 4.407 4.170 0.000 0.000 0.289 18 I C -0.060 176.037 176.117 -0.032 0.000 1.083 18 I CA -0.776 60.493 61.300 -0.051 0.000 1.372 18 I CB -0.070 37.907 38.000 -0.039 0.000 1.408 18 I HN 0.208 nan 8.210 nan 0.000 0.516 19 I N 7.679 128.250 120.570 0.002 0.000 2.297 19 I HA 0.124 4.294 4.170 0.000 0.000 0.291 19 I C -0.047 176.102 176.117 0.052 0.000 1.033 19 I CA -0.765 60.548 61.300 0.023 0.000 1.253 19 I CB 0.428 38.432 38.000 0.007 0.000 1.396 19 I HN 0.445 nan 8.210 nan 0.000 0.476 20 Y N 8.100 128.397 120.300 -0.005 0.000 2.402 20 Y HA 0.189 4.740 4.550 0.001 0.000 0.333 20 Y C 0.106 176.009 175.900 0.005 0.000 1.076 20 Y CA 0.240 58.349 58.100 0.015 0.000 1.299 20 Y CB 0.380 38.867 38.460 0.045 0.000 1.197 20 Y HN 0.525 nan 8.280 nan 0.000 0.517 21 N N 7.302 125.726 118.700 -0.460 0.000 2.335 21 N HA 0.354 5.094 4.740 0.000 0.000 0.304 21 N C -2.948 172.376 175.510 -0.311 0.000 1.135 21 N CA -2.021 50.886 53.050 -0.239 0.000 0.817 21 N CB 1.421 39.808 38.487 -0.168 0.000 1.294 21 N HN 0.390 nan 8.380 nan 0.000 0.497 22 P HA 0.048 nan 4.420 nan 0.000 0.262 22 P C 0.894 178.130 177.300 -0.108 0.000 1.182 22 P CA 0.947 64.027 63.100 -0.034 0.000 0.761 22 P CB 0.227 31.921 31.700 -0.009 0.000 0.795 23 G N 2.183 110.937 108.800 -0.077 0.000 2.225 23 G HA2 -0.219 3.741 3.960 0.000 0.000 0.254 23 G HA3 -0.219 3.741 3.960 0.000 0.000 0.254 23 G C 0.023 174.836 174.900 -0.146 0.000 0.988 23 G CA -0.214 44.833 45.100 -0.089 0.000 0.625 23 G HN 0.504 nan 8.290 nan 0.000 0.527 24 D N 0.546 120.748 120.400 -0.330 0.000 2.488 24 D HA 0.404 5.044 4.640 0.000 0.000 0.238 24 D C 0.592 176.813 176.300 -0.131 0.000 1.138 24 D CA 0.338 54.121 54.000 -0.362 0.000 0.873 24 D CB 1.530 41.876 40.800 -0.756 0.000 1.183 24 D HN 0.241 nan 8.370 nan 0.000 0.458 25 V N 3.939 123.829 119.914 -0.041 0.000 2.435 25 V HA 0.441 4.561 4.120 0.000 0.000 0.290 25 V C 0.485 176.638 176.094 0.098 0.000 1.030 25 V CA -0.751 61.581 62.300 0.053 0.000 0.881 25 V CB 1.194 33.013 31.823 -0.007 0.000 0.983 25 V HN 0.380 nan 8.190 nan 0.000 0.445 26 I N 1.293 121.999 120.570 0.228 0.000 2.846 26 I HA 0.816 4.986 4.170 0.000 0.000 0.307 26 I C -0.503 175.699 176.117 0.142 0.000 1.053 26 I CA -0.360 61.060 61.300 0.201 0.000 1.050 26 I CB 2.768 40.950 38.000 0.304 0.000 1.239 26 I HN 0.445 nan 8.210 nan 0.000 0.439 27 T N 5.722 120.320 114.554 0.073 0.000 2.824 27 T HA 0.635 4.985 4.350 0.000 0.000 0.282 27 T C -0.379 174.353 174.700 0.053 0.000 0.993 27 T CA -0.338 61.784 62.100 0.037 0.000 0.967 27 T CB 1.313 70.173 68.868 -0.014 0.000 0.960 27 T HN 0.401 nan 8.240 nan 0.000 0.441 28 I N 2.934 123.521 120.570 0.028 0.000 2.465 28 I HA 0.587 4.757 4.170 0.000 0.000 0.291 28 I C -0.788 175.339 176.117 0.018 0.000 1.014 28 I CA -1.177 60.134 61.300 0.018 0.000 1.093 28 I CB 2.116 40.086 38.000 -0.050 0.000 1.267 28 I HN 0.232 nan 8.210 nan 0.000 0.431 29 V N 4.825 124.760 119.914 0.034 0.000 2.483 29 V HA 0.680 4.800 4.120 0.000 0.000 0.297 29 V C 0.034 176.131 176.094 0.005 0.000 1.027 29 V CA -0.497 61.812 62.300 0.016 0.000 0.855 29 V CB 1.686 33.529 31.823 0.034 0.000 0.995 29 V HN 0.853 nan 8.190 nan 0.000 0.424 30 A N 3.873 126.664 122.820 -0.048 0.000 2.337 30 A HA 1.014 5.334 4.320 0.000 0.000 0.329 30 A C -0.122 177.392 177.584 -0.116 0.000 1.146 30 A CA -0.129 51.863 52.037 -0.074 0.000 0.800 30 A CB 1.575 20.473 19.000 -0.171 0.000 1.220 30 A HN 1.451 nan 8.150 nan 0.000 0.472 31 A N 0.756 123.537 122.820 -0.064 0.000 2.515 31 A HA 1.023 5.343 4.320 0.000 0.000 0.296 31 A C 0.084 177.673 177.584 0.009 0.000 1.094 31 A CA -0.068 51.913 52.037 -0.094 0.000 0.718 31 A CB 1.414 20.381 19.000 -0.055 0.000 1.307 31 A HN 2.805 nan 8.150 nan 0.000 0.408 32 G N -1.480 107.250 108.800 -0.116 0.000 2.347 32 G HA2 0.336 4.296 3.960 0.000 0.000 0.341 32 G HA3 0.336 4.296 3.960 0.000 0.000 0.341 32 G C -1.846 172.945 174.900 -0.181 0.000 1.287 32 G CA -0.547 44.563 45.100 0.018 0.000 0.984 32 G HN 1.315 nan 8.290 nan 0.000 0.526 33 W N -0.085 121.396 121.300 0.301 0.000 2.839 33 W HA 0.799 5.459 4.660 0.000 0.000 0.334 33 W C 0.204 176.750 176.519 0.045 0.000 1.064 33 W CA -0.041 57.444 57.345 0.233 0.000 1.236 33 W CB 2.446 31.963 29.460 0.095 0.000 1.405 33 W HN 1.280 nan 8.180 nan 0.000 0.478 34 A N 1.644 124.638 122.820 0.289 0.000 2.569 34 A HA 0.886 5.206 4.320 0.000 0.000 0.290 34 A C -1.251 176.510 177.584 0.295 0.000 1.136 34 A CA -0.722 51.327 52.037 0.021 0.000 0.710 34 A CB 2.069 20.764 19.000 -0.509 0.000 1.303 34 A HN 0.414 nan 8.150 nan 0.000 0.413 35 S N -1.474 114.319 115.700 0.154 0.000 2.599 35 S HA 0.610 5.080 4.470 0.000 0.000 0.287 35 S C -0.532 174.201 174.600 0.221 0.000 1.105 35 S CA -0.199 58.164 58.200 0.272 0.000 0.899 35 S CB 1.017 64.265 63.200 0.079 0.000 1.100 35 S HN 1.329 nan 8.310 nan 0.000 0.482 36 Y N 1.156 121.604 120.300 0.246 0.000 2.507 36 Y HA 0.678 5.228 4.550 -0.000 0.000 0.254 36 Y C 1.088 177.007 175.900 0.032 0.000 1.171 36 Y CA 0.166 58.336 58.100 0.118 0.000 1.238 36 Y CB 0.067 38.527 38.460 0.000 0.000 1.148 36 Y HN 0.779 nan 8.280 nan 0.000 0.525 37 G N -0.307 108.363 108.800 -0.217 0.000 4.455 37 G HA2 -0.025 3.935 3.960 0.000 0.000 0.182 37 G HA3 -0.025 3.935 3.960 0.000 0.000 0.182 37 G C -2.281 172.525 174.900 -0.156 0.000 1.631 37 G CA -0.402 44.606 45.100 -0.154 0.000 0.878 37 G HN 0.183 nan 8.290 nan 0.000 0.295 38 P HA 0.166 nan 4.420 nan 0.000 0.269 38 P C 1.390 178.632 177.300 -0.097 0.000 1.211 38 P CA 1.265 64.304 63.100 -0.103 0.000 0.781 38 P CB 0.643 32.333 31.700 -0.017 0.000 0.877 39 T N -1.545 112.953 114.554 -0.092 0.000 2.833 39 T HA -0.197 4.153 4.350 0.000 0.000 0.269 39 T C 0.828 175.416 174.700 -0.187 0.000 1.054 39 T CA 0.864 62.895 62.100 -0.115 0.000 1.135 39 T CB -0.531 68.279 68.868 -0.097 0.000 0.869 39 T HN 0.493 nan 8.240 nan 0.000 0.466 40 Q N 1.240 120.876 119.800 -0.273 0.000 2.364 40 Q HA 0.168 4.508 4.340 0.000 0.000 0.267 40 Q C -0.490 175.160 176.000 -0.583 0.000 0.999 40 Q CA -0.104 55.385 55.803 -0.523 0.000 0.886 40 Q CB 0.480 28.749 28.738 -0.782 0.000 1.243 40 Q HN 0.291 nan 8.270 nan 0.000 0.415 41 K N 2.908 123.017 120.400 -0.485 0.000 2.166 41 K HA 0.418 4.738 4.320 0.000 0.000 0.245 41 K C -0.768 175.750 176.600 -0.136 0.000 0.967 41 K CA -0.408 55.805 56.287 -0.123 0.000 0.863 41 K CB 1.282 33.832 32.500 0.083 0.000 1.107 41 K HN 0.624 nan 8.250 nan 0.000 0.436 42 W N -0.408 121.157 121.300 0.441 0.000 2.902 42 W HA 0.384 5.044 4.660 -0.000 0.000 0.346 42 W C 0.429 177.226 176.519 0.464 0.000 1.139 42 W CA -0.914 56.709 57.345 0.464 0.000 1.139 42 W CB 1.834 31.505 29.460 0.351 0.000 1.439 42 W HN 0.696 nan 8.180 nan 0.000 0.558 43 G N 0.903 109.930 108.800 0.378 0.000 2.535 43 G HA2 0.259 4.219 3.960 0.000 0.000 0.282 43 G HA3 0.259 4.219 3.960 0.000 0.000 0.282 43 G C -1.942 172.942 174.900 -0.027 0.000 1.350 43 G CA -0.795 44.296 45.100 -0.014 0.000 1.039 43 G HN 0.094 nan 8.290 nan 0.000 0.509 44 P HA -0.078 nan 4.420 nan 0.000 0.222 44 P C 1.420 178.516 177.300 -0.341 0.000 1.142 44 P CA 1.138 63.694 63.100 -0.906 0.000 0.788 44 P CB 0.172 31.399 31.700 -0.789 0.000 0.767 45 Q N -1.354 118.372 119.800 -0.124 0.000 2.425 45 Q HA 0.215 4.555 4.340 0.000 0.000 0.204 45 Q C 1.212 177.283 176.000 0.117 0.000 0.933 45 Q CA 0.352 56.159 55.803 0.007 0.000 0.939 45 Q CB -0.128 28.653 28.738 0.071 0.000 1.044 45 Q HN 0.172 nan 8.270 nan 0.000 0.513 46 G N 1.990 110.868 108.800 0.129 0.000 2.598 46 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 46 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 46 G C -0.951 173.895 174.900 -0.091 0.000 1.302 46 G CA -0.164 44.981 45.100 0.076 0.000 0.903 46 G HN 0.339 nan 8.290 nan 0.000 0.575 47 D N -0.562 119.551 120.400 -0.478 0.000 2.349 47 D HA 0.496 5.136 4.640 0.000 0.000 0.232 47 D C 1.334 177.305 176.300 -0.548 0.000 1.071 47 D CA -0.549 53.008 54.000 -0.739 0.000 0.832 47 D CB 1.200 41.211 40.800 -1.316 0.000 1.086 47 D HN 0.547 nan 8.370 nan 0.000 0.504 48 R N 2.436 122.564 120.500 -0.621 0.000 2.153 48 R HA -0.016 4.324 4.340 0.000 0.000 0.218 48 R C 0.550 176.435 176.300 -0.691 0.000 1.072 48 R CA 0.792 56.160 56.100 -1.221 0.000 0.990 48 R CB 0.400 30.205 30.300 -0.826 0.000 0.889 48 R HN 0.349 nan 8.270 nan 0.000 0.452 49 E N -0.426 119.584 120.200 -0.318 0.000 2.479 49 E HA -0.021 4.330 4.350 0.000 0.000 0.193 49 E C -0.615 175.939 176.600 -0.077 0.000 1.049 49 E CA 0.246 56.559 56.400 -0.144 0.000 0.870 49 E CB 0.024 29.706 29.700 -0.029 0.000 0.944 49 E HN 0.311 nan 8.360 nan 0.000 0.492 50 H N 1.196 120.132 119.070 -0.224 0.000 2.527 50 H HA 0.262 4.818 4.556 -0.000 0.000 0.321 50 H C -2.188 173.056 175.328 -0.140 0.000 1.087 50 H CA -2.043 53.894 56.048 -0.184 0.000 1.337 50 H CB 0.796 30.355 29.762 -0.338 0.000 1.440 50 H HN -0.177 nan 8.280 nan 0.000 0.490 51 P HA 0.030 nan 4.420 nan 0.000 0.269 51 P C -0.697 176.463 177.300 -0.234 0.000 1.209 51 P CA -0.233 62.678 63.100 -0.315 0.000 0.776 51 P CB 0.541 32.061 31.700 -0.300 0.000 0.876 52 D N 1.658 122.014 120.400 -0.072 0.000 2.317 52 D HA 0.040 4.680 4.640 0.000 0.000 0.252 52 D C -0.163 176.138 176.300 0.002 0.000 1.174 52 D CA 0.218 54.218 54.000 -0.000 0.000 0.866 52 D CB 0.445 41.296 40.800 0.085 0.000 1.127 52 D HN 0.260 nan 8.370 nan 0.000 0.467 53 Q N 2.274 122.078 119.800 0.008 0.000 2.115 53 Q HA 0.363 4.703 4.340 0.000 0.000 0.249 53 Q C 0.286 176.315 176.000 0.048 0.000 0.830 53 Q CA -0.303 55.508 55.803 0.013 0.000 1.104 53 Q CB 1.246 29.982 28.738 -0.003 0.000 1.207 53 Q HN 0.702 nan 8.270 nan 0.000 0.464 54 G N 1.161 110.017 108.800 0.093 0.000 2.338 54 G HA2 -0.148 3.812 3.960 0.000 0.000 0.115 54 G HA3 -0.148 3.812 3.960 0.000 0.000 0.115 54 G C -0.268 174.634 174.900 0.003 0.000 1.053 54 G CA -0.682 44.487 45.100 0.115 0.000 0.733 54 G HN 0.191 nan 8.290 nan 0.000 0.482 55 L N 0.644 121.802 121.223 -0.108 0.000 2.483 55 L HA 0.287 4.627 4.340 0.000 0.000 0.276 55 L C 2.453 179.104 176.870 -0.365 0.000 1.213 55 L CA -0.020 54.681 54.840 -0.232 0.000 0.843 55 L CB 0.476 42.389 42.059 -0.244 0.000 1.107 55 L HN 0.408 nan 8.230 nan 0.000 0.487 56 I N -0.803 119.656 120.570 -0.184 0.000 2.756 56 I HA -0.076 4.094 4.170 0.000 0.000 0.262 56 I C 0.822 176.806 176.117 -0.220 0.000 1.225 56 I CA 0.677 61.891 61.300 -0.143 0.000 1.472 56 I CB -0.104 37.891 38.000 -0.008 0.000 1.094 56 I HN 0.444 nan 8.210 nan 0.000 0.454 57 C N 2.148 121.280 119.300 -0.280 0.000 2.407 57 C HA 0.427 4.887 4.460 0.000 0.000 0.328 57 C C 1.415 176.232 174.990 -0.287 0.000 1.137 57 C CA -0.587 58.287 59.018 -0.240 0.000 1.390 57 C CB 0.130 27.777 27.740 -0.155 0.000 1.989 57 C HN 0.388 nan 8.230 nan 0.000 0.432 58 H N 1.396 120.425 119.070 -0.068 0.000 2.529 58 H HA -0.017 4.539 4.556 -0.000 0.000 0.277 58 H C 0.854 176.116 175.328 -0.110 0.000 0.999 58 H CA 1.136 57.139 56.048 -0.075 0.000 1.256 58 H CB 0.233 29.964 29.762 -0.052 0.000 1.402 58 H HN 0.703 nan 8.280 nan 0.000 0.566 59 D N 0.312 120.685 120.400 -0.045 0.000 2.491 59 D HA 0.341 4.981 4.640 0.000 0.000 0.228 59 D C -0.375 175.781 176.300 -0.240 0.000 1.183 59 D CA -0.168 53.760 54.000 -0.120 0.000 0.827 59 D CB 0.028 40.782 40.800 -0.077 0.000 0.989 59 D HN 0.303 nan 8.370 nan 0.000 0.494 60 A N -0.419 122.230 122.820 -0.286 0.000 2.587 60 A HA 0.582 4.902 4.320 0.000 0.000 0.293 60 A C -1.020 176.334 177.584 -0.383 0.000 1.087 60 A CA -0.750 51.041 52.037 -0.410 0.000 0.692 60 A CB 0.634 19.473 19.000 -0.269 0.000 1.291 60 A HN 0.032 nan 8.150 nan 0.000 0.407 61 F N 0.136 120.002 119.950 -0.140 0.000 2.450 61 F HA 0.350 4.877 4.527 0.000 0.000 0.339 61 F C 1.399 177.032 175.800 -0.278 0.000 1.146 61 F CA -0.702 57.188 58.000 -0.184 0.000 1.267 61 F CB 0.365 39.260 39.000 -0.175 0.000 1.178 61 F HN 0.584 nan 8.300 nan 0.000 0.585 62 C N 3.148 122.367 119.300 -0.136 0.000 2.419 62 C HA 0.348 4.808 4.460 0.000 0.000 0.398 62 C C 1.361 176.025 174.990 -0.542 0.000 1.498 62 C CA 1.215 59.962 59.018 -0.451 0.000 1.494 62 C CB -1.635 25.700 27.740 -0.675 0.000 2.485 62 C HN 1.180 nan 8.230 nan 0.000 0.608 63 G N 4.060 112.522 108.800 -0.564 0.000 2.175 63 G HA2 0.031 3.991 3.960 0.000 0.000 0.244 63 G HA3 0.031 3.991 3.960 0.000 0.000 0.244 63 G C 0.182 174.964 174.900 -0.197 0.000 0.982 63 G CA 0.200 45.018 45.100 -0.470 0.000 0.641 63 G HN 1.666 nan 8.290 nan 0.000 0.527 64 A N -0.321 122.373 122.820 -0.210 0.000 2.304 64 A HA 0.767 5.087 4.320 0.000 0.000 0.271 64 A C 0.347 177.898 177.584 -0.055 0.000 1.091 64 A CA -0.079 51.898 52.037 -0.099 0.000 0.812 64 A CB 0.843 19.769 19.000 -0.122 0.000 1.056 64 A HN 1.443 nan 8.150 nan 0.000 0.489 65 L N 2.758 123.943 121.223 -0.063 0.000 2.361 65 L HA 0.486 4.826 4.340 0.000 0.000 0.278 65 L C 0.207 177.043 176.870 -0.056 0.000 1.113 65 L CA 0.370 55.222 54.840 0.020 0.000 0.849 65 L CB 0.635 42.643 42.059 -0.084 0.000 1.155 65 L HN 0.753 nan 8.230 nan 0.000 0.452 66 V N 3.763 123.667 119.914 -0.017 0.000 3.182 66 V HA 0.787 4.907 4.120 0.000 0.000 0.311 66 V C -0.347 175.721 176.094 -0.044 0.000 1.221 66 V CA -0.674 61.588 62.300 -0.063 0.000 1.060 66 V CB 1.934 33.712 31.823 -0.075 0.000 1.164 66 V HN 1.027 nan 8.190 nan 0.000 0.466 67 M N -0.010 119.547 119.600 -0.071 0.000 2.773 67 M HA 0.708 5.188 4.480 0.000 0.000 0.270 67 M C -1.859 174.403 176.300 -0.062 0.000 1.238 67 M CA -0.828 54.430 55.300 -0.070 0.000 0.832 67 M CB 2.463 34.997 32.600 -0.109 0.000 1.672 67 M HN 0.646 nan 8.290 nan 0.000 0.480 68 K N 1.281 121.647 120.400 -0.056 0.000 2.375 68 K HA 0.730 5.050 4.320 0.000 0.000 0.249 68 K C -1.532 175.042 176.600 -0.044 0.000 0.942 68 K CA -0.582 55.679 56.287 -0.044 0.000 0.806 68 K CB 2.902 35.381 32.500 -0.035 0.000 1.227 68 K HN 0.649 nan 8.250 nan 0.000 0.430 69 I N 3.041 123.590 120.570 -0.034 0.000 2.354 69 I HA 0.233 4.403 4.170 0.000 0.000 0.286 69 I C 0.896 177.010 176.117 -0.006 0.000 1.007 69 I CA 0.075 61.361 61.300 -0.022 0.000 1.167 69 I CB 0.924 38.891 38.000 -0.054 0.000 1.320 69 I HN 0.984 nan 8.210 nan 0.000 0.458 70 G N 6.415 115.215 108.800 0.000 0.000 2.596 70 G HA2 -0.377 3.583 3.960 0.000 0.000 0.304 70 G HA3 -0.377 3.583 3.960 0.000 0.000 0.304 70 G C 0.201 175.095 174.900 -0.010 0.000 1.189 70 G CA 0.401 45.501 45.100 0.001 0.000 0.986 70 G HN 0.659 nan 8.290 nan 0.000 0.548 71 N N 0.826 119.522 118.700 -0.006 0.000 2.818 71 N HA 0.537 5.277 4.740 0.000 0.000 0.301 71 N C 0.340 175.845 175.510 -0.007 0.000 1.821 71 N CA 0.756 53.800 53.050 -0.009 0.000 0.930 71 N CB 0.550 39.033 38.487 -0.008 0.000 1.263 71 N HN 0.890 nan 8.380 nan 0.000 0.487 72 S N -1.455 114.239 115.700 -0.010 0.000 2.666 72 S HA 0.774 5.244 4.470 0.000 0.000 0.279 72 S C 0.878 175.471 174.600 -0.011 0.000 1.149 72 S CA -0.625 57.569 58.200 -0.009 0.000 1.020 72 S CB 0.751 63.943 63.200 -0.013 0.000 1.127 72 S HN 0.199 nan 8.310 nan 0.000 0.537 73 G N 0.167 108.962 108.800 -0.009 0.000 2.557 73 G HA2 0.493 4.453 3.960 0.000 0.000 0.292 73 G HA3 0.493 4.453 3.960 0.000 0.000 0.292 73 G C 0.023 174.912 174.900 -0.017 0.000 1.237 73 G CA -0.347 44.747 45.100 -0.010 0.000 0.978 73 G HN 1.047 nan 8.290 nan 0.000 0.498 74 T N -1.751 112.787 114.554 -0.026 0.000 2.930 74 T HA 0.457 4.807 4.350 0.000 0.000 0.306 74 T C 0.004 174.678 174.700 -0.043 0.000 1.045 74 T CA -0.003 62.072 62.100 -0.041 0.000 1.134 74 T CB 0.568 69.403 68.868 -0.055 0.000 0.961 74 T HN 0.280 nan 8.240 nan 0.000 0.545 75 I N 3.956 124.489 120.570 -0.061 0.000 2.466 75 I HA 0.360 4.530 4.170 0.000 0.000 0.289 75 I C -2.446 173.594 176.117 -0.129 0.000 1.026 75 I CA -3.074 58.185 61.300 -0.069 0.000 1.078 75 I CB 2.512 40.484 38.000 -0.048 0.000 1.249 75 I HN 0.437 nan 8.210 nan 0.000 0.429 76 P HA 0.053 nan 4.420 nan 0.000 0.267 76 P C 0.396 177.553 177.300 -0.239 0.000 1.205 76 P CA 0.020 63.016 63.100 -0.174 0.000 0.765 76 P CB 1.079 32.678 31.700 -0.170 0.000 0.828 77 V N 1.762 121.542 119.914 -0.223 0.000 2.806 77 V HA -0.028 4.092 4.120 0.000 0.000 0.239 77 V C 1.105 177.071 176.094 -0.214 0.000 1.113 77 V CA 0.609 62.757 62.300 -0.253 0.000 1.137 77 V CB -0.946 30.751 31.823 -0.209 0.000 0.865 77 V HN 0.626 nan 8.190 nan 0.000 0.482 78 N N 0.718 119.301 118.700 -0.196 0.000 1.170 78 N HA -0.305 4.435 4.740 0.000 0.000 0.121 78 N C 1.449 176.828 175.510 -0.217 0.000 0.786 78 N CA 2.702 55.635 53.050 -0.195 0.000 0.876 78 N CB -1.492 36.906 38.487 -0.148 0.000 1.094 78 N HN 0.560 nan 8.380 nan 0.000 0.586 79 T N -1.639 112.811 114.554 -0.173 0.000 3.051 79 T HA 0.386 4.736 4.350 0.000 0.000 0.269 79 T C 1.055 175.684 174.700 -0.119 0.000 1.127 79 T CA 1.545 63.549 62.100 -0.160 0.000 1.107 79 T CB -0.382 68.417 68.868 -0.116 0.000 0.898 79 T HN 1.277 nan 8.240 nan 0.000 0.517 80 G N 0.066 108.794 108.800 -0.120 0.000 2.369 80 G HA2 0.371 4.331 3.960 0.000 0.000 0.295 80 G HA3 0.371 4.331 3.960 0.000 0.000 0.295 80 G C -2.257 172.576 174.900 -0.112 0.000 1.298 80 G CA -1.047 43.997 45.100 -0.093 0.000 0.940 80 G HN 0.420 nan 8.290 nan 0.000 0.536 81 L N -0.328 120.842 121.223 -0.088 0.000 2.470 81 L HA 0.547 4.887 4.340 0.000 0.000 0.268 81 L C -1.153 175.782 176.870 0.108 0.000 0.964 81 L CA -0.610 54.168 54.840 -0.102 0.000 0.839 81 L CB 2.350 44.130 42.059 -0.466 0.000 1.276 81 L HN 0.565 nan 8.230 nan 0.000 0.403 82 F N 4.058 124.038 119.950 0.050 0.000 2.390 82 F HA 0.423 4.950 4.527 0.000 0.000 0.361 82 F C 0.879 176.773 175.800 0.156 0.000 1.124 82 F CA -0.340 57.712 58.000 0.085 0.000 1.149 82 F CB 0.290 39.326 39.000 0.059 0.000 1.160 82 F HN 0.471 nan 8.300 nan 0.000 0.501 83 R N 3.856 124.149 120.500 -0.346 0.000 3.127 83 R HA -0.269 4.071 4.340 0.000 0.000 0.247 83 R C -1.503 174.838 176.300 0.068 0.000 0.896 83 R CA 0.820 56.774 56.100 -0.244 0.000 0.624 83 R CB -1.303 28.694 30.300 -0.504 0.000 1.154 83 R HN 0.721 nan 8.270 nan 0.000 0.474 84 W N 1.462 122.736 121.300 -0.043 0.000 2.573 84 W HA 0.548 5.208 4.660 -0.000 0.000 0.326 84 W C -0.702 175.851 176.519 0.057 0.000 1.049 84 W CA -0.790 56.562 57.345 0.013 0.000 1.220 84 W CB 1.203 30.673 29.460 0.015 0.000 1.373 84 W HN -0.048 nan 8.180 nan 0.000 0.507 85 V N 6.166 125.722 119.914 -0.597 0.000 2.435 85 V HA 0.622 4.742 4.120 0.000 0.000 0.290 85 V C 0.583 175.904 176.094 -1.289 0.000 1.030 85 V CA -1.045 60.911 62.300 -0.573 0.000 0.881 85 V CB 0.744 32.396 31.823 -0.285 0.000 0.983 85 V HN 0.771 nan 8.190 nan 0.000 0.445 86 A N 6.867 129.077 122.820 -1.017 0.000 2.498 86 A HA 0.557 4.877 4.320 0.000 0.000 0.239 86 A C -2.226 175.015 177.584 -0.571 0.000 1.068 86 A CA -0.734 50.653 52.037 -1.083 0.000 0.766 86 A CB -0.385 18.037 19.000 -0.963 0.000 1.003 86 A HN 0.710 nan 8.150 nan 0.000 0.497 87 P HA 0.178 nan 4.420 nan 0.000 0.274 87 P C 0.208 177.434 177.300 -0.123 0.000 1.231 87 P CA -0.277 62.707 63.100 -0.192 0.000 0.790 87 P CB 0.434 32.084 31.700 -0.083 0.000 0.951 88 N N 0.565 119.214 118.700 -0.086 0.000 1.352 88 N HA -0.256 4.484 4.740 0.000 0.000 0.096 88 N C -0.054 175.431 175.510 -0.042 0.000 0.792 88 N CA 0.845 53.864 53.050 -0.052 0.000 0.831 88 N CB -1.225 37.241 38.487 -0.036 0.000 0.865 88 N HN 0.544 nan 8.380 nan 0.000 0.716 89 N N 1.000 119.686 118.700 -0.023 0.000 3.124 89 N HA 0.225 4.965 4.740 0.000 0.000 0.284 89 N C -0.952 174.559 175.510 0.002 0.000 1.209 89 N CA 0.078 53.125 53.050 -0.005 0.000 1.149 89 N CB 0.164 38.650 38.487 -0.002 0.000 1.434 89 N HN 0.131 nan 8.380 nan 0.000 0.529 90 V N 2.154 122.066 119.914 -0.004 0.000 2.459 90 V HA 0.373 4.493 4.120 0.000 0.000 0.295 90 V C 0.018 176.153 176.094 0.069 0.000 1.029 90 V CA -0.444 61.849 62.300 -0.012 0.000 0.874 90 V CB 1.775 33.548 31.823 -0.082 0.000 0.985 90 V HN 0.508 nan 8.190 nan 0.000 0.438 91 Q N 4.024 123.880 119.800 0.093 0.000 2.633 91 Q HA 0.744 5.084 4.340 0.000 0.000 0.289 91 Q C -0.409 175.658 176.000 0.112 0.000 0.940 91 Q CA -0.317 55.599 55.803 0.188 0.000 0.785 91 Q CB 2.356 31.184 28.738 0.149 0.000 1.467 91 Q HN 1.368 nan 8.270 nan 0.000 0.401 92 G N -0.153 108.720 108.800 0.121 0.000 2.479 92 G HA2 0.388 4.348 3.960 0.000 0.000 0.686 92 G HA3 0.388 4.348 3.960 0.000 0.000 0.686 92 G C -0.637 174.297 174.900 0.057 0.000 1.295 92 G CA -0.308 44.829 45.100 0.063 0.000 0.922 92 G HN 1.305 nan 8.290 nan 0.000 0.582 93 A N -0.464 122.365 122.820 0.014 0.000 2.531 93 A HA 0.511 4.831 4.320 0.000 0.000 0.236 93 A C 0.835 178.397 177.584 -0.037 0.000 1.062 93 A CA 0.532 52.557 52.037 -0.020 0.000 0.760 93 A CB -0.095 18.878 19.000 -0.046 0.000 0.995 93 A HN 1.207 nan 8.150 nan 0.000 0.501 94 I N 2.001 122.524 120.570 -0.078 0.000 2.352 94 I HA 0.188 4.358 4.170 0.000 0.000 0.290 94 I C 0.119 176.131 176.117 -0.175 0.000 1.036 94 I CA 0.253 61.486 61.300 -0.110 0.000 1.336 94 I CB 1.114 39.039 38.000 -0.126 0.000 1.407 94 I HN 0.566 nan 8.210 nan 0.000 0.497 95 T N 7.473 121.952 114.554 -0.125 0.000 2.770 95 T HA 0.509 4.859 4.350 0.000 0.000 0.283 95 T C -0.126 174.518 174.700 -0.094 0.000 0.988 95 T CA -0.552 61.476 62.100 -0.120 0.000 0.957 95 T CB 0.949 69.772 68.868 -0.074 0.000 0.930 95 T HN 0.267 nan 8.240 nan 0.000 0.443 96 L N 4.544 125.713 121.223 -0.090 0.000 2.276 96 L HA 0.587 4.927 4.340 0.000 0.000 0.286 96 L C -0.262 176.642 176.870 0.057 0.000 1.061 96 L CA -0.546 54.286 54.840 -0.013 0.000 0.807 96 L CB 0.525 42.596 42.059 0.020 0.000 1.177 96 L HN 0.512 nan 8.230 nan 0.000 0.429 97 I N 2.131 122.754 120.570 0.088 0.000 2.647 97 I HA 0.262 4.432 4.170 0.000 0.000 0.295 97 I C -0.824 175.446 176.117 0.255 0.000 1.078 97 I CA -0.938 60.451 61.300 0.148 0.000 1.048 97 I CB 1.930 39.984 38.000 0.090 0.000 1.239 97 I HN 0.342 nan 8.210 nan 0.000 0.421 98 Y N 4.485 124.911 120.300 0.210 0.000 2.442 98 Y HA 0.121 4.671 4.550 -0.000 0.000 0.330 98 Y C 0.476 176.502 175.900 0.210 0.000 1.129 98 Y CA 0.052 58.294 58.100 0.238 0.000 1.365 98 Y CB 0.483 39.078 38.460 0.224 0.000 1.233 98 Y HN 0.525 nan 8.280 nan 0.000 0.529 99 N N 4.965 123.486 118.700 -0.298 0.000 2.402 99 N HA 0.143 4.883 4.740 0.000 0.000 0.252 99 N C -1.389 173.887 175.510 -0.390 0.000 1.118 99 N CA 0.185 53.080 53.050 -0.258 0.000 0.945 99 N CB 0.072 38.407 38.487 -0.253 0.000 1.147 99 N HN 0.747 nan 8.380 nan 0.000 0.495 100 D N 1.220 121.472 120.400 -0.245 0.000 2.752 100 D HA 0.353 4.993 4.640 0.000 0.000 0.313 100 D C -1.116 175.079 176.300 -0.174 0.000 1.225 100 D CA -0.466 53.318 54.000 -0.360 0.000 0.976 100 D CB 1.487 41.862 40.800 -0.708 0.000 1.443 100 D HN 0.062 nan 8.370 nan 0.000 0.515 101 V N 2.171 122.004 119.914 -0.135 0.000 2.583 101 V HA 0.348 4.468 4.120 0.000 0.000 0.287 101 V C -1.920 174.265 176.094 0.150 0.000 1.051 101 V CA -1.192 61.114 62.300 0.010 0.000 1.010 101 V CB 1.145 32.978 31.823 0.017 0.000 0.988 101 V HN 0.454 nan 8.190 nan 0.000 0.478 102 P HA 0.221 nan 4.420 nan 0.000 0.267 102 P C 0.984 178.401 177.300 0.195 0.000 1.200 102 P CA 1.240 64.487 63.100 0.245 0.000 0.772 102 P CB 0.636 32.411 31.700 0.124 0.000 0.855 103 G N 1.882 110.810 108.800 0.213 0.000 2.267 103 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 103 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 103 G C 0.753 175.756 174.900 0.171 0.000 0.998 103 G CA 0.697 45.890 45.100 0.154 0.000 0.620 103 G HN 0.733 nan 8.290 nan 0.000 0.529 104 T N -2.791 111.883 114.554 0.200 0.000 3.214 104 T HA 0.471 4.821 4.350 0.000 0.000 0.264 104 T C 1.391 176.154 174.700 0.106 0.000 1.012 104 T CA 0.484 62.655 62.100 0.119 0.000 0.901 104 T CB -0.123 68.783 68.868 0.063 0.000 1.070 104 T HN 0.289 nan 8.240 nan 0.000 0.561 105 Y N 1.426 121.771 120.300 0.074 0.000 2.516 105 Y HA 0.304 4.854 4.550 -0.000 0.000 0.291 105 Y C 2.528 178.457 175.900 0.048 0.000 1.131 105 Y CA 0.433 58.580 58.100 0.078 0.000 1.281 105 Y CB -0.406 38.095 38.460 0.068 0.000 1.013 105 Y HN 0.462 nan 8.280 nan 0.000 0.554 106 G N 0.439 109.342 108.800 0.172 0.000 2.509 106 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 106 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 106 G C 1.263 176.198 174.900 0.060 0.000 1.124 106 G CA 0.918 46.078 45.100 0.100 0.000 0.776 106 G HN 0.463 nan 8.290 nan 0.000 0.547 107 N N 0.391 119.122 118.700 0.052 0.000 2.268 107 N HA 0.046 4.786 4.740 0.000 0.000 0.204 107 N C -0.226 175.287 175.510 0.005 0.000 1.124 107 N CA -0.455 52.610 53.050 0.024 0.000 0.838 107 N CB -0.269 38.231 38.487 0.022 0.000 0.994 107 N HN -0.007 nan 8.380 nan 0.000 0.489 108 N N 0.623 119.327 118.700 0.006 0.000 2.530 108 N HA 0.274 5.014 4.740 0.000 0.000 0.277 108 N C -0.135 175.330 175.510 -0.075 0.000 1.168 108 N CA -0.184 52.842 53.050 -0.040 0.000 0.979 108 N CB 1.362 39.803 38.487 -0.077 0.000 1.141 108 N HN 0.403 nan 8.380 nan 0.000 0.459 109 S N -1.193 114.441 115.700 -0.112 0.000 2.685 109 S HA 0.912 5.382 4.470 0.000 0.000 0.282 109 S C 0.204 174.704 174.600 -0.166 0.000 1.159 109 S CA -0.204 57.928 58.200 -0.113 0.000 0.833 109 S CB 1.569 64.729 63.200 -0.068 0.000 1.151 109 S HN 0.934 nan 8.310 nan 0.000 0.485 110 G N 0.291 109.011 108.800 -0.133 0.000 2.725 110 G HA2 0.358 4.318 3.960 0.000 0.000 0.220 110 G HA3 0.358 4.318 3.960 0.000 0.000 0.220 110 G C -0.255 174.497 174.900 -0.247 0.000 1.357 110 G CA 0.192 45.208 45.100 -0.139 0.000 0.866 110 G HN 2.499 nan 8.290 nan 0.000 0.548 111 S N -1.764 113.769 115.700 -0.279 0.000 2.595 111 S HA 0.745 5.215 4.470 0.000 0.000 0.270 111 S C -1.410 173.018 174.600 -0.286 0.000 1.145 111 S CA -0.771 57.236 58.200 -0.322 0.000 0.825 111 S CB 1.636 64.772 63.200 -0.107 0.000 1.107 111 S HN 1.579 nan 8.310 nan 0.000 0.461 112 F N 1.260 121.256 119.950 0.077 0.000 2.482 112 F HA 0.726 5.253 4.527 0.000 0.000 0.331 112 F C 0.789 176.629 175.800 0.067 0.000 1.115 112 F CA -0.975 57.066 58.000 0.069 0.000 0.955 112 F CB 2.072 41.129 39.000 0.095 0.000 1.136 112 F HN 0.673 nan 8.300 nan 0.000 0.452 113 S N 2.245 118.092 115.700 0.246 0.000 2.489 113 S HA 0.709 5.179 4.470 0.000 0.000 0.277 113 S C -0.821 173.858 174.600 0.133 0.000 1.230 113 S CA -0.379 57.902 58.200 0.135 0.000 1.053 113 S CB 0.272 63.518 63.200 0.077 0.000 0.955 113 S HN 0.384 nan 8.310 nan 0.000 0.488 114 V N 6.314 126.315 119.914 0.145 0.000 2.638 114 V HA 0.513 4.633 4.120 0.000 0.000 0.306 114 V C -0.657 175.547 176.094 0.184 0.000 1.052 114 V CA -1.128 61.289 62.300 0.196 0.000 0.885 114 V CB 2.111 34.134 31.823 0.333 0.000 0.999 114 V HN 0.793 nan 8.190 nan 0.000 0.424 115 N N 4.348 123.135 118.700 0.144 0.000 2.362 115 N HA 0.719 5.459 4.740 0.000 0.000 0.298 115 N C -1.115 174.506 175.510 0.186 0.000 1.048 115 N CA -0.331 52.804 53.050 0.142 0.000 0.858 115 N CB 2.753 41.279 38.487 0.065 0.000 1.218 115 N HN 0.578 nan 8.380 nan 0.000 0.488 116 I N 0.520 121.239 120.570 0.248 0.000 2.499 116 I HA 0.535 4.705 4.170 0.000 0.000 0.288 116 I C 0.299 176.516 176.117 0.167 0.000 1.048 116 I CA -0.796 60.624 61.300 0.200 0.000 1.062 116 I CB 2.305 40.435 38.000 0.218 0.000 1.238 116 I HN 0.414 nan 8.210 nan 0.000 0.426 117 G N 4.477 113.344 108.800 0.112 0.000 2.619 117 G HA2 0.561 4.521 3.960 0.000 0.000 0.296 117 G HA3 0.561 4.521 3.960 0.000 0.000 0.296 117 G C -1.435 173.504 174.900 0.064 0.000 1.334 117 G CA -0.703 44.448 45.100 0.084 0.000 0.934 117 G HN 0.424 nan 8.290 nan 0.000 0.476 118 K N 0.952 121.378 120.400 0.043 0.000 2.172 118 K HA 0.364 4.684 4.320 0.000 0.000 0.276 118 K C -0.786 175.813 176.600 -0.002 0.000 1.013 118 K CA -0.609 55.689 56.287 0.018 0.000 0.913 118 K CB 1.324 33.821 32.500 -0.004 0.000 1.055 118 K HN 0.450 nan 8.250 nan 0.000 0.461 119 D N 1.340 121.730 120.400 -0.016 0.000 2.440 119 D HA 0.025 4.665 4.640 0.000 0.000 0.258 119 D C -0.093 176.184 176.300 -0.037 0.000 1.092 119 D CA -0.529 53.449 54.000 -0.036 0.000 1.016 119 D CB 0.824 41.584 40.800 -0.067 0.000 1.141 119 D HN 0.417 nan 8.370 nan 0.000 0.552 120 Q N 0.254 120.032 119.800 -0.038 0.000 2.361 120 Q HA 0.276 4.616 4.340 0.000 0.000 0.276 120 Q C -0.746 175.233 176.000 -0.036 0.000 1.022 120 Q CA 0.251 56.035 55.803 -0.032 0.000 0.898 120 Q CB 0.442 29.165 28.738 -0.024 0.000 1.246 120 Q HN 0.522 nan 8.270 nan 0.000 0.410 121 S N 0.000 115.679 115.700 -0.035 0.000 2.498 121 S HA 0.000 4.470 4.470 0.000 0.000 0.327 121 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 121 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517