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 2clw_1_D DATA FIRST_RESID -2 DATA SEQUENCE RGSMALKRIH KELNDLARDP PAQCSAGPVG DDMFHWQATI MGPNDSPYQG DATA SEQUENCE GVFFLTIHFP TDYPFKPPKV AFTTRIYHPN INSNGSICLD ILRSQWSPAL DATA SEQUENCE TISKVLLSIC SLLCDPNPDD PLVPEIARIY KTDREKYNRI AREWTQKYAM 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 -2 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.400 176.300 0.166 0.000 0.893 -2 R CA 0.000 56.203 56.100 0.171 0.000 0.921 -2 R CB 0.000 30.422 30.300 0.204 0.000 0.687 -1 G N 1.312 110.153 108.800 0.070 0.000 2.698 -1 G HA2 -0.502 3.458 3.960 0.001 0.000 0.346 -1 G HA3 -0.502 3.458 3.960 0.001 0.000 0.346 -1 G C 0.874 175.888 174.900 0.190 0.000 1.287 -1 G CA 0.975 46.137 45.100 0.104 0.000 0.990 -1 G HN 0.495 nan 8.290 nan 0.000 0.545 0 S N -0.083 115.695 115.700 0.129 0.000 2.436 0 S HA -0.186 4.284 4.470 0.001 0.000 0.215 0 S C 2.295 176.963 174.600 0.114 0.000 1.047 0 S CA 2.264 60.535 58.200 0.118 0.000 1.086 0 S CB -0.637 62.614 63.200 0.086 0.000 1.072 0 S HN 0.659 nan 8.310 nan 0.000 0.411 1 M N 1.508 121.171 119.600 0.104 0.000 2.147 1 M HA -0.314 4.166 4.480 0.001 0.000 0.253 1 M C 2.136 178.495 176.300 0.098 0.000 1.075 1 M CA 2.256 57.616 55.300 0.100 0.000 1.085 1 M CB -0.525 32.145 32.600 0.115 0.000 1.305 1 M HN 0.418 nan 8.290 nan 0.000 0.409 2 A N -0.133 122.784 122.820 0.161 0.000 1.877 2 A HA -0.172 4.148 4.320 0.001 0.000 0.216 2 A C 1.958 179.514 177.584 -0.046 0.000 1.186 2 A CA 1.653 53.792 52.037 0.171 0.000 0.620 2 A CB -1.033 18.194 19.000 0.378 0.000 0.822 2 A HN 0.610 nan 8.150 nan 0.000 0.443 3 L N 0.262 121.488 121.223 0.006 0.000 2.013 3 L HA -0.195 4.146 4.340 0.001 0.000 0.212 3 L C 2.290 178.850 176.870 -0.515 0.000 1.073 3 L CA 2.744 57.461 54.840 -0.204 0.000 0.753 3 L CB -0.653 41.468 42.059 0.104 0.000 0.890 3 L HN 0.506 nan 8.230 nan 0.000 0.432 4 K N -0.849 119.401 120.400 -0.251 0.000 2.148 4 K HA -0.223 4.097 4.320 0.001 0.000 0.204 4 K C 2.400 178.839 176.600 -0.268 0.000 1.050 4 K CA 1.351 57.502 56.287 -0.228 0.000 0.942 4 K CB -0.101 32.418 32.500 0.033 0.000 0.724 4 K HN 0.308 nan 8.250 nan 0.000 0.446 5 R N 0.721 121.114 120.500 -0.179 0.000 2.090 5 R HA -0.002 4.338 4.340 0.001 0.000 0.228 5 R C 2.183 178.390 176.300 -0.154 0.000 1.110 5 R CA 1.018 57.061 56.100 -0.094 0.000 0.973 5 R CB -0.156 30.129 30.300 -0.026 0.000 0.869 5 R HN 0.192 nan 8.270 nan 0.000 0.440 6 I N 0.764 121.106 120.570 -0.380 0.000 2.091 6 I HA -0.327 3.843 4.170 0.001 0.000 0.239 6 I C 1.942 177.933 176.117 -0.209 0.000 1.061 6 I CA 2.015 62.949 61.300 -0.611 0.000 1.317 6 I CB -0.556 36.858 38.000 -0.977 0.000 1.031 6 I HN 0.462 nan 8.210 nan 0.000 0.401 7 H N -0.269 118.796 119.070 -0.010 0.000 2.551 7 H HA 0.125 4.681 4.556 0.001 0.000 0.266 7 H C 1.723 177.090 175.328 0.066 0.000 0.977 7 H CA 0.076 56.167 56.048 0.072 0.000 1.163 7 H CB -0.340 29.435 29.762 0.021 0.000 1.381 7 H HN 0.101 nan 8.280 nan 0.000 0.581 8 K N 1.180 121.673 120.400 0.154 0.000 2.062 8 K HA -0.062 4.259 4.320 0.001 0.000 0.205 8 K C 1.745 178.422 176.600 0.127 0.000 1.051 8 K CA 1.068 57.438 56.287 0.138 0.000 0.941 8 K CB 0.041 32.587 32.500 0.076 0.000 0.719 8 K HN 0.555 nan 8.250 nan 0.000 0.440 9 E N 0.609 120.888 120.200 0.132 0.000 2.150 9 E HA -0.150 4.200 4.350 0.001 0.000 0.193 9 E C 1.897 178.655 176.600 0.263 0.000 0.985 9 E CA 0.431 56.934 56.400 0.172 0.000 0.814 9 E CB -0.048 29.751 29.700 0.165 0.000 0.752 9 E HN 0.005 nan 8.360 nan 0.000 0.466 10 L N 1.810 123.249 121.223 0.360 0.000 2.083 10 L HA -0.151 4.189 4.340 0.001 0.000 0.209 10 L C 1.572 178.525 176.870 0.138 0.000 1.083 10 L CA 1.612 56.644 54.840 0.321 0.000 0.752 10 L CB -0.388 41.799 42.059 0.213 0.000 0.899 10 L HN 0.038 nan 8.230 nan 0.000 0.433 11 N N -0.223 118.552 118.700 0.125 0.000 2.171 11 N HA -0.151 4.590 4.740 0.001 0.000 0.184 11 N C 1.407 176.957 175.510 0.066 0.000 1.021 11 N CA 1.536 54.629 53.050 0.071 0.000 0.854 11 N CB -0.368 38.160 38.487 0.068 0.000 0.994 11 N HN 0.446 nan 8.380 nan 0.000 0.426 12 D N 0.974 121.425 120.400 0.084 0.000 2.144 12 D HA -0.103 4.538 4.640 0.001 0.000 0.200 12 D C 2.058 178.400 176.300 0.069 0.000 0.978 12 D CA 0.419 54.460 54.000 0.068 0.000 0.833 12 D CB -0.144 40.699 40.800 0.071 0.000 0.961 12 D HN 0.095 nan 8.370 nan 0.000 0.470 13 L N 1.223 122.505 121.223 0.098 0.000 2.056 13 L HA -0.048 4.293 4.340 0.001 0.000 0.207 13 L C 2.232 179.135 176.870 0.056 0.000 1.078 13 L CA 1.457 56.354 54.840 0.095 0.000 0.749 13 L CB -0.808 41.346 42.059 0.159 0.000 0.901 13 L HN -0.067 nan 8.230 nan 0.000 0.433 14 A N -0.547 122.297 122.820 0.040 0.000 1.930 14 A HA -0.187 4.134 4.320 0.001 0.000 0.217 14 A C 2.330 179.921 177.584 0.012 0.000 1.175 14 A CA 1.565 53.609 52.037 0.011 0.000 0.627 14 A CB -0.482 18.514 19.000 -0.007 0.000 0.815 14 A HN 0.490 nan 8.150 nan 0.000 0.443 15 R N -1.092 119.420 120.500 0.020 0.000 2.276 15 R HA 0.024 4.365 4.340 0.001 0.000 0.203 15 R C -0.349 175.961 176.300 0.018 0.000 1.017 15 R CA 1.011 57.120 56.100 0.016 0.000 1.010 15 R CB 0.050 30.361 30.300 0.018 0.000 0.900 15 R HN 0.434 nan 8.270 nan 0.000 0.469 16 D N 0.114 120.528 120.400 0.024 0.000 3.118 16 D HA 0.110 4.750 4.640 0.001 0.000 0.259 16 D C -2.616 173.701 176.300 0.027 0.000 1.292 16 D CA -1.850 52.164 54.000 0.023 0.000 0.784 16 D CB 0.731 41.546 40.800 0.025 0.000 1.413 16 D HN -0.157 nan 8.370 nan 0.000 0.583 17 P HA 0.125 nan 4.420 nan 0.000 0.266 17 P C -2.281 175.033 177.300 0.023 0.000 1.186 17 P CA -0.713 62.400 63.100 0.022 0.000 0.767 17 P CB -0.075 31.632 31.700 0.011 0.000 0.820 18 P HA 0.018 nan 4.420 nan 0.000 0.270 18 P C 1.031 178.343 177.300 0.020 0.000 1.227 18 P CA -0.087 63.028 63.100 0.025 0.000 0.788 18 P CB 0.124 31.839 31.700 0.026 0.000 0.926 19 A N 1.035 123.868 122.820 0.022 0.000 1.971 19 A HA -0.223 4.097 4.320 0.001 0.000 0.222 19 A C 1.438 179.036 177.584 0.023 0.000 1.182 19 A CA 2.540 54.591 52.037 0.023 0.000 0.649 19 A CB -0.888 18.128 19.000 0.027 0.000 0.818 19 A HN 0.650 nan 8.150 nan 0.000 0.458 20 Q N -2.816 116.996 119.800 0.020 0.000 2.407 20 Q HA 0.233 4.573 4.340 0.001 0.000 0.231 20 Q C -1.324 174.680 176.000 0.007 0.000 0.668 20 Q CA -0.070 55.744 55.803 0.019 0.000 1.042 20 Q CB -0.417 28.341 28.738 0.034 0.000 1.413 20 Q HN 0.429 nan 8.270 nan 0.000 0.350 21 C N -0.198 119.102 119.300 -0.001 0.000 2.994 21 C HA 0.956 5.417 4.460 0.001 0.000 0.304 21 C C -0.266 174.711 174.990 -0.023 0.000 1.273 21 C CA -0.684 58.323 59.018 -0.019 0.000 1.537 21 C CB 1.987 29.718 27.740 -0.014 0.000 2.001 21 C HN 0.532 nan 8.230 nan 0.000 0.471 22 S N 0.729 116.400 115.700 -0.049 0.000 2.568 22 S HA 0.921 5.392 4.470 0.001 0.000 0.302 22 S C -0.863 173.721 174.600 -0.026 0.000 1.082 22 S CA -0.012 58.160 58.200 -0.047 0.000 1.009 22 S CB 1.404 64.555 63.200 -0.083 0.000 1.069 22 S HN 1.667 nan 8.310 nan 0.000 0.500 23 A N 1.846 124.669 122.820 0.004 0.000 2.565 23 A HA 0.811 5.131 4.320 0.001 0.000 0.298 23 A C -0.210 177.364 177.584 -0.016 0.000 1.062 23 A CA -0.122 51.968 52.037 0.089 0.000 0.723 23 A CB 0.730 19.866 19.000 0.226 0.000 1.282 23 A HN 1.767 nan 8.150 nan 0.000 0.400 24 G N 1.065 109.780 108.800 -0.141 0.000 2.368 24 G HA2 0.694 4.654 3.960 0.001 0.000 0.293 24 G HA3 0.694 4.654 3.960 0.001 0.000 0.293 24 G C -3.557 170.844 174.900 -0.832 0.000 1.467 24 G CA -0.558 44.080 45.100 -0.769 0.000 0.804 24 G HN 0.647 nan 8.290 nan 0.000 0.535 25 P HA 0.322 nan 4.420 nan 0.000 0.271 25 P C 0.351 177.448 177.300 -0.338 0.000 1.216 25 P CA -0.003 62.695 63.100 -0.671 0.000 0.771 25 P CB 1.369 32.744 31.700 -0.542 0.000 0.864 26 V N 0.882 120.626 119.914 -0.284 0.000 2.339 26 V HA 0.651 4.772 4.120 0.001 0.000 0.261 26 V C 0.917 176.938 176.094 -0.121 0.000 1.058 26 V CA 0.364 62.525 62.300 -0.231 0.000 0.897 26 V CB -0.472 31.141 31.823 -0.350 0.000 1.052 26 V HN 1.063 nan 8.190 nan 0.000 0.480 27 G N 5.393 114.143 108.800 -0.083 0.000 2.499 27 G HA2 -0.225 3.736 3.960 0.001 0.000 0.232 27 G HA3 -0.225 3.736 3.960 0.001 0.000 0.232 27 G C -0.076 174.811 174.900 -0.022 0.000 1.251 27 G CA 0.333 45.414 45.100 -0.031 0.000 0.917 27 G HN 1.047 nan 8.290 nan 0.000 0.580 28 D N 0.341 120.752 120.400 0.019 0.000 2.349 28 D HA 0.372 5.012 4.640 0.001 0.000 0.214 28 D C 0.399 176.749 176.300 0.083 0.000 1.063 28 D CA 0.570 54.590 54.000 0.033 0.000 0.847 28 D CB 0.521 41.342 40.800 0.034 0.000 0.933 28 D HN 0.505 nan 8.370 nan 0.000 0.513 29 D N 0.350 120.824 120.400 0.124 0.000 2.280 29 D HA 0.079 4.719 4.640 0.001 0.000 0.243 29 D C 1.024 177.482 176.300 0.264 0.000 1.129 29 D CA -0.386 53.747 54.000 0.221 0.000 0.848 29 D CB 0.869 41.835 40.800 0.276 0.000 1.107 29 D HN -0.237 nan 8.370 nan 0.000 0.471 30 M N 3.208 122.976 119.600 0.281 0.000 2.562 30 M HA 0.021 4.501 4.480 0.001 0.000 0.257 30 M C 0.736 177.158 176.300 0.202 0.000 1.099 30 M CA 0.487 55.928 55.300 0.235 0.000 1.099 30 M CB -0.486 32.163 32.600 0.082 0.000 1.427 30 M HN 0.459 nan 8.290 nan 0.000 0.489 31 F N -1.263 118.877 119.950 0.317 0.000 2.797 31 F HA 0.064 4.591 4.527 0.001 0.000 0.302 31 F C 1.156 177.263 175.800 0.511 0.000 1.130 31 F CA 0.305 58.518 58.000 0.354 0.000 1.387 31 F CB -0.232 38.908 39.000 0.233 0.000 1.107 31 F HN 0.179 nan 8.300 nan 0.000 0.577 32 H N -0.565 118.811 119.070 0.510 0.000 2.727 32 H HA 0.220 4.776 4.556 0.001 0.000 0.330 32 H C -1.199 174.398 175.328 0.448 0.000 0.986 32 H CA -0.842 55.403 56.048 0.328 0.000 1.251 32 H CB 0.722 30.628 29.762 0.241 0.000 1.493 32 H HN -0.058 nan 8.280 nan 0.000 0.515 33 W N 2.538 123.822 121.300 -0.027 0.000 2.762 33 W HA 0.360 5.020 4.660 0.000 0.000 0.355 33 W C -0.555 175.820 176.519 -0.240 0.000 1.124 33 W CA -0.648 56.606 57.345 -0.152 0.000 1.141 33 W CB 1.504 30.966 29.460 0.002 0.000 1.432 33 W HN 0.572 nan 8.180 nan 0.000 0.586 34 Q N 1.126 120.958 119.800 0.054 0.000 2.372 34 Q HA 0.767 5.107 4.340 0.001 0.000 0.273 34 Q C -1.474 174.546 176.000 0.033 0.000 1.078 34 Q CA -0.520 55.295 55.803 0.020 0.000 0.806 34 Q CB 2.165 30.901 28.738 -0.004 0.000 1.332 34 Q HN 0.525 nan 8.270 nan 0.000 0.435 35 A N 2.075 124.892 122.820 -0.005 0.000 2.401 35 A HA 0.876 5.197 4.320 0.001 0.000 0.310 35 A C -1.050 176.425 177.584 -0.182 0.000 1.075 35 A CA -0.593 51.404 52.037 -0.067 0.000 0.746 35 A CB 2.111 21.064 19.000 -0.078 0.000 1.277 35 A HN 0.665 nan 8.150 nan 0.000 0.425 36 T N 1.960 116.364 114.554 -0.251 0.000 2.824 36 T HA 0.573 4.924 4.350 0.001 0.000 0.282 36 T C -0.731 173.831 174.700 -0.231 0.000 0.993 36 T CA -0.081 61.751 62.100 -0.446 0.000 0.967 36 T CB 0.940 69.485 68.868 -0.538 0.000 0.960 36 T HN 0.639 nan 8.240 nan 0.000 0.441 37 I N 3.874 124.355 120.570 -0.148 0.000 2.439 37 I HA 0.501 4.671 4.170 0.001 0.000 0.285 37 I C -0.837 175.362 176.117 0.136 0.000 1.021 37 I CA -1.146 60.160 61.300 0.011 0.000 1.091 37 I CB 1.047 39.078 38.000 0.052 0.000 1.242 37 I HN 0.594 nan 8.210 nan 0.000 0.439 38 M N 6.536 126.191 119.600 0.092 0.000 2.180 38 M HA 0.320 4.800 4.480 0.001 0.000 0.358 38 M C 0.764 177.204 176.300 0.234 0.000 1.233 38 M CA -0.325 55.052 55.300 0.128 0.000 1.114 38 M CB 1.143 33.776 32.600 0.056 0.000 1.594 38 M HN 0.730 nan 8.290 nan 0.000 0.467 39 G N 4.397 113.425 108.800 0.379 0.000 2.265 39 G HA2 0.179 4.139 3.960 0.001 0.000 0.240 39 G HA3 0.179 4.139 3.960 0.001 0.000 0.240 39 G C -2.651 172.414 174.900 0.276 0.000 1.270 39 G CA -0.833 44.532 45.100 0.442 0.000 0.901 39 G HN 0.370 nan 8.290 nan 0.000 0.507 40 P HA -0.089 nan 4.420 nan 0.000 0.266 40 P C 0.994 178.388 177.300 0.157 0.000 1.180 40 P CA -0.145 63.060 63.100 0.175 0.000 0.765 40 P CB 0.593 32.400 31.700 0.178 0.000 0.806 41 N N 2.028 120.795 118.700 0.111 0.000 2.120 41 N HA -0.151 4.589 4.740 0.001 0.000 0.188 41 N C 0.485 176.044 175.510 0.081 0.000 1.024 41 N CA 1.564 54.667 53.050 0.089 0.000 0.852 41 N CB -0.390 38.137 38.487 0.066 0.000 1.003 41 N HN 0.592 nan 8.380 nan 0.000 0.424 42 D N -0.222 120.227 120.400 0.080 0.000 2.615 42 D HA 0.090 4.730 4.640 0.001 0.000 0.236 42 D C -0.188 176.155 176.300 0.071 0.000 1.233 42 D CA -0.482 53.558 54.000 0.066 0.000 0.829 42 D CB -0.205 40.628 40.800 0.054 0.000 1.024 42 D HN 0.033 nan 8.370 nan 0.000 0.490 43 S N -0.999 114.754 115.700 0.089 0.000 2.634 43 S HA 0.569 5.040 4.470 0.001 0.000 0.296 43 S C -2.132 172.455 174.600 -0.022 0.000 1.104 43 S CA -1.299 56.941 58.200 0.067 0.000 0.920 43 S CB 2.383 65.693 63.200 0.182 0.000 1.111 43 S HN -0.149 nan 8.310 nan 0.000 0.493 44 P HA -0.058 nan 4.420 nan 0.000 0.236 44 P C -0.030 177.120 177.300 -0.249 0.000 1.172 44 P CA 0.868 63.808 63.100 -0.267 0.000 0.759 44 P CB -0.329 31.151 31.700 -0.367 0.000 0.843 45 Y N 0.068 120.473 120.300 0.174 0.000 2.457 45 Y HA 0.125 4.675 4.550 0.000 0.000 0.263 45 Y C 1.594 177.651 175.900 0.261 0.000 1.164 45 Y CA -0.925 57.335 58.100 0.266 0.000 1.274 45 Y CB -0.865 37.728 38.460 0.222 0.000 1.097 45 Y HN 0.131 nan 8.280 nan 0.000 0.523 46 Q N 0.387 120.342 119.800 0.257 0.000 2.315 46 Q HA 0.301 4.642 4.340 0.001 0.000 0.289 46 Q C 1.168 177.264 176.000 0.160 0.000 1.044 46 Q CA 0.972 56.888 55.803 0.188 0.000 0.920 46 Q CB 0.656 29.464 28.738 0.116 0.000 1.214 46 Q HN 0.536 nan 8.270 nan 0.000 0.392 47 G N 1.949 110.825 108.800 0.128 0.000 2.241 47 G HA2 -0.244 3.717 3.960 0.001 0.000 0.244 47 G HA3 -0.244 3.717 3.960 0.001 0.000 0.244 47 G C 0.304 175.231 174.900 0.046 0.000 0.998 47 G CA -0.248 44.898 45.100 0.078 0.000 0.621 47 G HN 1.115 nan 8.290 nan 0.000 0.519 48 G N -0.719 108.125 108.800 0.073 0.000 2.389 48 G HA2 0.658 4.619 3.960 0.001 0.000 0.317 48 G HA3 0.658 4.619 3.960 0.001 0.000 0.317 48 G C -0.580 174.111 174.900 -0.349 0.000 1.137 48 G CA 0.078 45.074 45.100 -0.174 0.000 0.870 48 G HN 0.981 nan 8.290 nan 0.000 0.496 49 V N 1.551 121.152 119.914 -0.521 0.000 2.409 49 V HA 0.484 4.604 4.120 0.001 0.000 0.291 49 V C -1.021 174.798 176.094 -0.458 0.000 1.020 49 V CA -0.574 61.523 62.300 -0.339 0.000 0.848 49 V CB 0.913 32.669 31.823 -0.111 0.000 0.990 49 V HN 0.559 nan 8.190 nan 0.000 0.430 50 F N 4.361 124.362 119.950 0.085 0.000 2.467 50 F HA 0.698 5.225 4.527 0.001 0.000 0.336 50 F C -0.249 175.560 175.800 0.016 0.000 1.123 50 F CA -0.663 57.468 58.000 0.219 0.000 0.964 50 F CB 1.357 40.572 39.000 0.358 0.000 1.136 50 F HN 0.269 nan 8.300 nan 0.000 0.447 51 F N 3.004 123.065 119.950 0.186 0.000 2.399 51 F HA 0.742 5.269 4.527 0.001 0.000 0.328 51 F C -0.401 175.367 175.800 -0.054 0.000 1.084 51 F CA -0.853 57.173 58.000 0.044 0.000 1.053 51 F CB 1.240 40.265 39.000 0.040 0.000 1.209 51 F HN 0.124 nan 8.300 nan 0.000 0.502 52 L N 0.339 121.578 121.223 0.026 0.000 2.415 52 L HA 0.655 4.995 4.340 0.001 0.000 0.256 52 L C -0.359 176.500 176.870 -0.019 0.000 1.010 52 L CA -0.708 54.061 54.840 -0.118 0.000 0.826 52 L CB 2.471 44.302 42.059 -0.380 0.000 1.405 52 L HN 0.651 nan 8.230 nan 0.000 0.410 53 T N -0.963 113.575 114.554 -0.027 0.000 2.829 53 T HA 0.881 5.231 4.350 0.001 0.000 0.280 53 T C -0.514 174.109 174.700 -0.128 0.000 0.999 53 T CA -0.459 61.641 62.100 0.000 0.000 0.983 53 T CB 0.916 69.815 68.868 0.052 0.000 0.968 53 T HN 0.350 nan 8.240 nan 0.000 0.446 54 I N 2.314 122.785 120.570 -0.165 0.000 2.474 54 I HA 0.454 4.624 4.170 0.001 0.000 0.294 54 I C -0.588 175.266 176.117 -0.438 0.000 1.005 54 I CA -1.011 60.093 61.300 -0.327 0.000 1.113 54 I CB 1.885 39.658 38.000 -0.378 0.000 1.289 54 I HN 0.756 nan 8.210 nan 0.000 0.436 55 H N 4.895 123.798 119.070 -0.278 0.000 3.013 55 H HA 0.421 4.977 4.556 0.001 0.000 0.326 55 H C -1.230 173.918 175.328 -0.299 0.000 0.973 55 H CA -0.444 55.512 56.048 -0.154 0.000 1.369 55 H CB 1.276 30.979 29.762 -0.098 0.000 1.598 55 H HN 0.317 nan 8.280 nan 0.000 0.518 56 F N 5.046 124.948 119.950 -0.080 0.000 2.427 56 F HA 0.219 4.746 4.527 0.001 0.000 0.352 56 F C -1.698 174.173 175.800 0.119 0.000 1.100 56 F CA -2.081 55.782 58.000 -0.229 0.000 1.191 56 F CB 0.492 39.159 39.000 -0.554 0.000 1.128 56 F HN 0.368 nan 8.300 nan 0.000 0.533 57 P HA 0.026 nan 4.420 nan 0.000 0.272 57 P C 0.305 177.812 177.300 0.346 0.000 1.230 57 P CA -0.277 62.949 63.100 0.210 0.000 0.788 57 P CB 0.622 32.400 31.700 0.130 0.000 0.949 58 T N -3.154 111.505 114.554 0.175 0.000 3.509 58 T HA 0.110 4.460 4.350 0.001 0.000 0.250 58 T C 0.075 174.888 174.700 0.188 0.000 1.076 58 T CA 0.266 62.434 62.100 0.113 0.000 0.966 58 T CB -0.929 67.873 68.868 -0.112 0.000 1.046 58 T HN 0.231 nan 8.240 nan 0.000 0.591 59 D N -0.997 119.563 120.400 0.266 0.000 2.497 59 D HA 0.183 4.823 4.640 0.001 0.000 0.256 59 D C -0.386 176.122 176.300 0.346 0.000 1.273 59 D CA -0.573 53.574 54.000 0.246 0.000 0.812 59 D CB 0.082 40.985 40.800 0.171 0.000 1.190 59 D HN 0.416 nan 8.370 nan 0.000 0.524 60 Y N 2.724 123.169 120.300 0.242 0.000 2.890 60 Y HA 0.035 4.585 4.550 0.000 0.000 0.341 60 Y C -1.427 174.613 175.900 0.234 0.000 1.269 60 Y CA -0.673 57.558 58.100 0.220 0.000 1.517 60 Y CB 0.859 39.436 38.460 0.196 0.000 1.314 60 Y HN -0.011 nan 8.280 nan 0.000 0.622 61 P HA 0.014 nan 4.420 nan 0.000 0.262 61 P C 0.410 177.613 177.300 -0.162 0.000 1.304 61 P CA 0.599 63.205 63.100 -0.823 0.000 0.859 61 P CB -0.151 31.020 31.700 -0.882 0.000 1.310 62 F N 0.886 120.880 119.950 0.074 0.000 2.802 62 F HA 0.139 4.667 4.527 0.001 0.000 0.300 62 F C 1.119 177.061 175.800 0.237 0.000 1.168 62 F CA 0.716 58.818 58.000 0.170 0.000 1.433 62 F CB -0.039 39.013 39.000 0.086 0.000 1.115 62 F HN -0.186 nan 8.300 nan 0.000 0.582 63 K N 0.750 121.325 120.400 0.293 0.000 2.422 63 K HA 0.322 4.643 4.320 0.001 0.000 0.251 63 K C -2.773 173.617 176.600 -0.350 0.000 0.933 63 K CA -2.144 54.173 56.287 0.050 0.000 0.798 63 K CB 2.242 34.798 32.500 0.094 0.000 1.238 63 K HN -0.314 nan 8.250 nan 0.000 0.428 64 P HA 0.140 nan 4.420 nan 0.000 0.275 64 P C -2.578 174.329 177.300 -0.654 0.000 1.227 64 P CA -1.340 60.915 63.100 -1.408 0.000 0.781 64 P CB 0.314 31.363 31.700 -1.085 0.000 0.906 65 P HA 0.202 nan 4.420 nan 0.000 0.274 65 P C -0.507 176.556 177.300 -0.395 0.000 1.246 65 P CA -0.254 62.508 63.100 -0.565 0.000 0.795 65 P CB 0.923 32.058 31.700 -0.942 0.000 1.006 66 K N 1.013 121.243 120.400 -0.283 0.000 2.266 66 K HA 0.357 4.677 4.320 0.001 0.000 0.274 66 K C -0.646 175.859 176.600 -0.158 0.000 1.090 66 K CA -0.577 55.618 56.287 -0.154 0.000 0.925 66 K CB 0.586 33.063 32.500 -0.039 0.000 1.225 66 K HN 0.236 nan 8.250 nan 0.000 0.458 67 V N 2.006 121.823 119.914 -0.162 0.000 2.435 67 V HA 0.720 4.840 4.120 0.001 0.000 0.290 67 V C -0.172 175.874 176.094 -0.079 0.000 1.030 67 V CA -0.888 61.318 62.300 -0.157 0.000 0.881 67 V CB 1.341 33.055 31.823 -0.182 0.000 0.983 67 V HN 0.815 nan 8.190 nan 0.000 0.445 68 A N 3.674 126.452 122.820 -0.071 0.000 2.547 68 A HA 0.813 5.133 4.320 0.001 0.000 0.297 68 A C -1.172 176.419 177.584 0.012 0.000 1.056 68 A CA -0.528 51.520 52.037 0.018 0.000 0.688 68 A CB 1.073 20.103 19.000 0.050 0.000 1.282 68 A HN 0.568 nan 8.150 nan 0.000 0.400 69 F N 1.018 120.974 119.950 0.009 0.000 2.484 69 F HA 0.319 4.846 4.527 0.000 0.000 0.360 69 F C 1.715 177.559 175.800 0.073 0.000 1.101 69 F CA 0.971 58.998 58.000 0.046 0.000 1.251 69 F CB 1.658 40.671 39.000 0.023 0.000 1.132 69 F HN 0.643 nan 8.300 nan 0.000 0.570 70 T N 0.871 115.590 114.554 0.275 0.000 3.040 70 T HA 0.023 4.374 4.350 0.001 0.000 0.252 70 T C 0.593 175.426 174.700 0.222 0.000 1.064 70 T CA 0.636 62.856 62.100 0.199 0.000 1.110 70 T CB 0.093 69.059 68.868 0.162 0.000 0.921 70 T HN 0.459 nan 8.240 nan 0.000 0.480 71 T N 2.537 117.316 114.554 0.375 0.000 2.845 71 T HA 0.383 4.733 4.350 0.001 0.000 0.288 71 T C 0.009 174.913 174.700 0.340 0.000 0.980 71 T CA -0.556 61.766 62.100 0.371 0.000 1.071 71 T CB 1.606 70.794 68.868 0.534 0.000 0.941 71 T HN 0.110 nan 8.240 nan 0.000 0.487 72 R N 2.555 123.158 120.500 0.172 0.000 2.537 72 R HA 0.512 4.853 4.340 0.001 0.000 0.280 72 R C -0.601 175.900 176.300 0.335 0.000 1.058 72 R CA -0.001 56.140 56.100 0.068 0.000 1.057 72 R CB 0.252 30.277 30.300 -0.458 0.000 0.973 72 R HN 0.641 nan 8.270 nan 0.000 0.438 73 I N 3.225 123.967 120.570 0.287 0.000 2.841 73 I HA 0.184 4.355 4.170 0.001 0.000 0.298 73 I C -1.797 174.495 176.117 0.292 0.000 1.304 73 I CA -1.054 60.415 61.300 0.282 0.000 1.019 73 I CB 1.831 39.629 38.000 -0.336 0.000 1.282 73 I HN 0.700 nan 8.210 nan 0.000 0.432 74 Y N 6.799 127.179 120.300 0.134 0.000 2.535 74 Y HA 0.502 5.052 4.550 -0.000 0.000 0.349 74 Y C -1.011 174.783 175.900 -0.177 0.000 0.992 74 Y CA 0.198 58.101 58.100 -0.329 0.000 1.248 74 Y CB 0.118 38.063 38.460 -0.859 0.000 1.124 74 Y HN 0.626 nan 8.280 nan 0.000 0.520 75 H N 6.805 125.570 119.070 -0.508 0.000 3.046 75 H HA 0.318 4.874 4.556 0.000 0.000 0.363 75 H C -2.380 172.721 175.328 -0.379 0.000 1.203 75 H CA -1.921 53.913 56.048 -0.356 0.000 1.169 75 H CB 2.644 32.208 29.762 -0.330 0.000 1.851 75 H HN 0.290 nan 8.280 nan 0.000 0.546 76 P HA -0.021 nan 4.420 nan 0.000 0.225 76 P C -0.320 176.836 177.300 -0.240 0.000 1.156 76 P CA 0.943 63.794 63.100 -0.414 0.000 0.787 76 P CB 0.470 31.936 31.700 -0.389 0.000 0.802 77 N N -0.464 118.164 118.700 -0.119 0.000 2.238 77 N HA 0.257 4.997 4.740 0.001 0.000 0.222 77 N C -0.105 175.476 175.510 0.117 0.000 1.133 77 N CA -0.036 53.061 53.050 0.079 0.000 0.854 77 N CB 0.299 38.874 38.487 0.146 0.000 1.041 77 N HN 0.150 nan 8.380 nan 0.000 0.510 78 I N 1.166 121.777 120.570 0.068 0.000 2.503 78 I HA 0.202 4.372 4.170 0.001 0.000 0.282 78 I C -0.740 175.338 176.117 -0.065 0.000 1.059 78 I CA -1.071 60.197 61.300 -0.053 0.000 1.081 78 I CB 1.225 39.060 38.000 -0.275 0.000 1.210 78 I HN 0.089 nan 8.210 nan 0.000 0.450 79 N N 3.156 121.839 118.700 -0.029 0.000 2.366 79 N HA 0.202 4.943 4.740 0.001 0.000 0.277 79 N C 0.718 176.232 175.510 0.007 0.000 1.275 79 N CA -0.550 52.490 53.050 -0.016 0.000 0.964 79 N CB 0.353 38.837 38.487 -0.004 0.000 1.167 79 N HN 0.364 nan 8.380 nan 0.000 0.568 80 S N -1.006 114.710 115.700 0.026 0.000 2.419 80 S HA -0.072 4.398 4.470 0.001 0.000 0.233 80 S C 1.140 175.754 174.600 0.023 0.000 1.016 80 S CA 0.534 58.756 58.200 0.035 0.000 0.974 80 S CB -0.538 62.685 63.200 0.039 0.000 0.786 80 S HN 0.533 nan 8.310 nan 0.000 0.492 81 N N 0.796 119.510 118.700 0.024 0.000 2.459 81 N HA 0.023 4.764 4.740 0.001 0.000 0.181 81 N C 1.422 176.962 175.510 0.051 0.000 1.046 81 N CA 0.975 54.042 53.050 0.028 0.000 0.904 81 N CB 0.044 38.544 38.487 0.022 0.000 0.964 81 N HN 0.581 nan 8.380 nan 0.000 0.444 82 G N -0.195 108.642 108.800 0.061 0.000 2.176 82 G HA2 -0.246 3.714 3.960 0.001 0.000 0.232 82 G HA3 -0.246 3.714 3.960 0.001 0.000 0.232 82 G C 0.040 175.018 174.900 0.130 0.000 0.986 82 G CA 0.076 45.249 45.100 0.121 0.000 0.643 82 G HN 0.297 nan 8.290 nan 0.000 0.522 83 S N 0.265 116.008 115.700 0.071 0.000 2.558 83 S HA 0.470 4.941 4.470 0.001 0.000 0.288 83 S C 0.622 175.263 174.600 0.067 0.000 1.318 83 S CA 0.335 58.571 58.200 0.059 0.000 1.056 83 S CB 0.589 63.806 63.200 0.030 0.000 0.853 83 S HN 0.419 nan 8.310 nan 0.000 0.505 84 I N 1.948 122.561 120.570 0.071 0.000 2.378 84 I HA 0.269 4.439 4.170 0.001 0.000 0.291 84 I C -0.214 175.928 176.117 0.042 0.000 0.992 84 I CA -0.465 60.878 61.300 0.072 0.000 1.154 84 I CB 1.463 39.525 38.000 0.104 0.000 1.315 84 I HN 0.523 nan 8.210 nan 0.000 0.448 85 C N 8.351 127.675 119.300 0.040 0.000 2.135 85 C HA 0.598 5.058 4.460 0.001 0.000 0.345 85 C C -0.459 174.554 174.990 0.040 0.000 1.067 85 C CA -0.312 58.726 59.018 0.032 0.000 1.517 85 C CB -1.002 26.751 27.740 0.023 0.000 1.923 85 C HN 0.578 nan 8.230 nan 0.000 0.466 86 L N 6.591 127.837 121.223 0.039 0.000 2.441 86 L HA 0.465 4.806 4.340 0.001 0.000 0.270 86 L C 0.943 177.844 176.870 0.052 0.000 0.973 86 L CA 0.313 55.180 54.840 0.045 0.000 0.842 86 L CB 1.139 43.224 42.059 0.045 0.000 1.239 86 L HN 0.656 nan 8.230 nan 0.000 0.406 87 D N 4.373 124.805 120.400 0.052 0.000 2.157 87 D HA -0.280 4.360 4.640 0.001 0.000 0.191 87 D C 1.762 178.118 176.300 0.093 0.000 1.004 87 D CA 2.592 56.628 54.000 0.060 0.000 0.854 87 D CB 0.075 40.904 40.800 0.048 0.000 0.936 87 D HN 0.797 nan 8.370 nan 0.000 0.446 88 I N -1.578 119.059 120.570 0.112 0.000 3.001 88 I HA -0.073 4.098 4.170 0.001 0.000 0.268 88 I C 1.966 178.255 176.117 0.287 0.000 1.267 88 I CA 0.659 62.075 61.300 0.194 0.000 1.472 88 I CB -0.299 37.803 38.000 0.170 0.000 1.089 88 I HN -0.112 nan 8.210 nan 0.000 0.468 89 L N 0.131 121.441 121.223 0.146 0.000 2.599 89 L HA 0.153 4.494 4.340 0.001 0.000 0.230 89 L C 2.016 178.897 176.870 0.019 0.000 1.141 89 L CA 0.305 55.178 54.840 0.054 0.000 0.877 89 L CB -0.279 41.782 42.059 0.003 0.000 1.009 89 L HN 0.367 nan 8.230 nan 0.000 0.447 90 R N -1.744 118.817 120.500 0.100 0.000 5.519 90 R HA 0.063 4.404 4.340 0.001 0.000 0.077 90 R C 2.148 178.533 176.300 0.142 0.000 0.759 90 R CA 1.103 57.254 56.100 0.084 0.000 1.051 90 R CB -0.716 29.606 30.300 0.037 0.000 1.313 90 R HN 0.111 nan 8.270 nan 0.000 0.388 91 S N 1.169 116.932 115.700 0.105 0.000 2.355 91 S HA -0.099 4.372 4.470 0.001 0.000 0.222 91 S C 1.431 176.096 174.600 0.109 0.000 1.031 91 S CA 1.047 59.304 58.200 0.095 0.000 0.993 91 S CB -0.159 63.078 63.200 0.061 0.000 0.859 91 S HN 0.171 nan 8.310 nan 0.000 0.453 92 Q N 0.257 120.124 119.800 0.112 0.000 2.282 92 Q HA 0.278 4.618 4.340 0.001 0.000 0.205 92 Q C -0.345 175.715 176.000 0.099 0.000 0.915 92 Q CA -0.311 55.541 55.803 0.081 0.000 0.949 92 Q CB -0.260 28.511 28.738 0.056 0.000 1.035 92 Q HN 0.711 nan 8.270 nan 0.000 0.484 93 W N 0.210 121.508 121.300 -0.003 0.000 2.218 93 W HA 0.423 5.083 4.660 0.001 0.000 0.326 93 W C -0.422 176.082 176.519 -0.026 0.000 1.276 93 W CA 0.026 57.365 57.345 -0.010 0.000 1.210 93 W CB 1.061 30.522 29.460 0.003 0.000 1.143 93 W HN -0.041 nan 8.180 nan 0.000 0.563 94 S N 5.249 120.177 115.700 -1.287 0.000 2.549 94 S HA 0.419 4.889 4.470 0.001 0.000 0.280 94 S C -1.966 171.870 174.600 -1.273 0.000 1.109 94 S CA -1.455 56.184 58.200 -0.934 0.000 0.905 94 S CB 2.192 65.066 63.200 -0.543 0.000 1.081 94 S HN 0.286 nan 8.310 nan 0.000 0.477 95 P HA 0.094 nan 4.420 nan 0.000 0.228 95 P C 0.679 177.640 177.300 -0.565 0.000 1.151 95 P CA 0.762 63.474 63.100 -0.647 0.000 0.770 95 P CB 0.075 31.253 31.700 -0.870 0.000 0.786 96 A N -1.732 120.779 122.820 -0.515 0.000 2.251 96 A HA 0.104 4.424 4.320 0.001 0.000 0.209 96 A C 0.678 178.048 177.584 -0.356 0.000 1.187 96 A CA 0.368 52.189 52.037 -0.359 0.000 0.823 96 A CB -0.676 18.162 19.000 -0.270 0.000 0.846 96 A HN 0.067 nan 8.150 nan 0.000 0.486 97 L N 0.616 121.499 121.223 -0.567 0.000 2.379 97 L HA 0.484 4.824 4.340 0.001 0.000 0.269 97 L C 0.850 177.643 176.870 -0.127 0.000 1.084 97 L CA 0.378 54.950 54.840 -0.447 0.000 0.802 97 L CB 1.570 43.163 42.059 -0.776 0.000 1.175 97 L HN 0.347 nan 8.230 nan 0.000 0.448 98 T N -1.099 113.484 114.554 0.048 0.000 2.940 98 T HA 0.467 4.817 4.350 0.001 0.000 0.288 98 T C 1.165 176.001 174.700 0.227 0.000 1.045 98 T CA -0.755 61.459 62.100 0.190 0.000 1.018 98 T CB 1.038 69.971 68.868 0.108 0.000 1.151 98 T HN 0.254 nan 8.240 nan 0.000 0.529 99 I N 0.853 121.543 120.570 0.201 0.000 2.493 99 I HA -0.077 4.094 4.170 0.001 0.000 0.254 99 I C 2.660 178.825 176.117 0.080 0.000 1.160 99 I CA 1.035 62.380 61.300 0.076 0.000 1.445 99 I CB -1.599 36.376 38.000 -0.043 0.000 1.086 99 I HN 0.840 nan 8.210 nan 0.000 0.433 100 S N 0.964 116.727 115.700 0.106 0.000 2.356 100 S HA -0.191 4.280 4.470 0.001 0.000 0.223 100 S C 2.032 176.667 174.600 0.060 0.000 1.032 100 S CA 1.433 59.685 58.200 0.085 0.000 1.005 100 S CB 0.014 63.264 63.200 0.084 0.000 0.867 100 S HN 0.394 nan 8.310 nan 0.000 0.449 101 K N 0.277 120.714 120.400 0.060 0.000 2.148 101 K HA 0.006 4.327 4.320 0.001 0.000 0.204 101 K C 2.014 178.645 176.600 0.052 0.000 1.050 101 K CA 1.186 57.499 56.287 0.044 0.000 0.942 101 K CB -0.242 32.273 32.500 0.025 0.000 0.724 101 K HN 0.263 nan 8.250 nan 0.000 0.446 102 V N 2.048 122.007 119.914 0.075 0.000 2.343 102 V HA -0.253 3.867 4.120 0.001 0.000 0.247 102 V C 2.217 178.319 176.094 0.014 0.000 1.051 102 V CA 1.596 63.934 62.300 0.063 0.000 1.036 102 V CB -0.482 31.375 31.823 0.057 0.000 0.654 102 V HN 0.267 nan 8.190 nan 0.000 0.451 103 L N -0.809 120.417 121.223 0.004 0.000 2.017 103 L HA -0.167 4.173 4.340 0.001 0.000 0.208 103 L C 2.517 179.384 176.870 -0.004 0.000 1.073 103 L CA 1.221 56.050 54.840 -0.017 0.000 0.745 103 L CB -0.676 41.380 42.059 -0.004 0.000 0.894 103 L HN 0.274 nan 8.230 nan 0.000 0.432 104 L N -0.453 120.779 121.223 0.014 0.000 2.083 104 L HA -0.176 4.164 4.340 0.001 0.000 0.209 104 L C 2.661 179.542 176.870 0.018 0.000 1.083 104 L CA 1.640 56.491 54.840 0.018 0.000 0.752 104 L CB -1.158 40.915 42.059 0.023 0.000 0.899 104 L HN 0.274 nan 8.230 nan 0.000 0.433 105 S N -0.263 115.450 115.700 0.021 0.000 2.402 105 S HA -0.043 4.427 4.470 0.001 0.000 0.229 105 S C 1.999 176.609 174.600 0.017 0.000 1.021 105 S CA 0.783 58.998 58.200 0.024 0.000 0.974 105 S CB 0.025 63.246 63.200 0.035 0.000 0.800 105 S HN 0.322 nan 8.310 nan 0.000 0.484 106 I N 0.522 121.096 120.570 0.005 0.000 2.277 106 I HA -0.162 4.008 4.170 0.001 0.000 0.243 106 I C 2.315 178.423 176.117 -0.014 0.000 1.094 106 I CA 0.572 61.870 61.300 -0.004 0.000 1.393 106 I CB -0.411 37.573 38.000 -0.026 0.000 1.078 106 I HN 0.322 nan 8.210 nan 0.000 0.417 107 C N 0.457 119.753 119.300 -0.006 0.000 2.403 107 C HA -0.183 4.277 4.460 0.001 0.000 0.277 107 C C 3.198 178.197 174.990 0.013 0.000 1.248 107 C CA 1.615 60.634 59.018 0.002 0.000 1.762 107 C CB -0.916 26.835 27.740 0.018 0.000 2.014 107 C HN 0.507 nan 8.230 nan 0.000 0.486 108 S N 0.310 116.023 115.700 0.022 0.000 2.406 108 S HA -0.036 4.435 4.470 0.001 0.000 0.228 108 S C 1.723 176.349 174.600 0.044 0.000 1.020 108 S CA 0.827 59.050 58.200 0.039 0.000 0.965 108 S CB -0.296 62.926 63.200 0.036 0.000 0.798 108 S HN 0.575 nan 8.310 nan 0.000 0.488 109 L N 1.301 122.535 121.223 0.018 0.000 2.079 109 L HA -0.104 4.236 4.340 0.001 0.000 0.210 109 L C 2.101 178.995 176.870 0.040 0.000 1.081 109 L CA 0.919 55.777 54.840 0.030 0.000 0.752 109 L CB -0.460 41.581 42.059 -0.031 0.000 0.896 109 L HN 0.327 nan 8.230 nan 0.000 0.433 110 L N -1.190 119.983 121.223 -0.083 0.000 2.083 110 L HA -0.278 4.062 4.340 0.001 0.000 0.209 110 L C 2.480 179.493 176.870 0.239 0.000 1.083 110 L CA 1.627 56.412 54.840 -0.093 0.000 0.752 110 L CB -1.251 40.674 42.059 -0.222 0.000 0.899 110 L HN 0.441 nan 8.230 nan 0.000 0.433 111 C N -1.164 118.242 119.300 0.177 0.000 2.590 111 C HA 0.031 4.492 4.460 0.001 0.000 0.272 111 C C 0.989 176.073 174.990 0.156 0.000 1.338 111 C CA -0.143 58.990 59.018 0.191 0.000 1.746 111 C CB -0.200 27.622 27.740 0.137 0.000 2.020 111 C HN 0.402 nan 8.230 nan 0.000 0.531 112 D N 0.276 120.754 120.400 0.128 0.000 2.468 112 D HA 0.249 4.889 4.640 0.001 0.000 0.272 112 D C -2.387 173.953 176.300 0.067 0.000 1.221 112 D CA -1.063 52.994 54.000 0.095 0.000 0.860 112 D CB 0.933 41.778 40.800 0.076 0.000 1.190 112 D HN 0.209 nan 8.370 nan 0.000 0.509 113 P HA 0.113 nan 4.420 nan 0.000 0.272 113 P C -0.424 176.780 177.300 -0.161 0.000 1.240 113 P CA -0.423 62.593 63.100 -0.141 0.000 0.791 113 P CB 0.778 32.129 31.700 -0.582 0.000 0.978 114 N N 2.092 120.714 118.700 -0.129 0.000 2.936 114 N HA 0.130 4.871 4.740 0.001 0.000 0.243 114 N C -1.611 173.852 175.510 -0.079 0.000 1.149 114 N CA -2.339 50.677 53.050 -0.056 0.000 0.914 114 N CB 0.554 39.035 38.487 -0.011 0.000 1.179 114 N HN 0.203 nan 8.380 nan 0.000 0.502 115 P HA -0.050 nan 4.420 nan 0.000 0.231 115 P C 0.206 177.517 177.300 0.017 0.000 1.158 115 P CA 0.766 63.873 63.100 0.011 0.000 0.763 115 P CB 0.648 32.499 31.700 0.251 0.000 0.805 116 D N 0.708 121.116 120.400 0.015 0.000 2.194 116 D HA -0.067 4.574 4.640 0.001 0.000 0.204 116 D C 0.597 176.898 176.300 0.000 0.000 0.964 116 D CA 1.207 55.213 54.000 0.011 0.000 0.846 116 D CB -0.197 40.611 40.800 0.013 0.000 0.962 116 D HN 0.399 nan 8.370 nan 0.000 0.490 117 D N 0.637 121.033 120.400 -0.007 0.000 2.551 117 D HA 0.139 4.780 4.640 0.001 0.000 0.294 117 D C -2.685 173.602 176.300 -0.023 0.000 1.201 117 D CA -1.855 52.140 54.000 -0.008 0.000 0.941 117 D CB 0.907 41.707 40.800 0.000 0.000 0.995 117 D HN 0.029 nan 8.370 nan 0.000 0.502 118 P HA 0.070 nan 4.420 nan 0.000 0.281 118 P C 0.405 177.681 177.300 -0.039 0.000 1.252 118 P CA -0.642 62.428 63.100 -0.049 0.000 0.778 118 P CB 2.114 33.788 31.700 -0.045 0.000 0.895 119 L N 4.541 125.734 121.223 -0.049 0.000 2.477 119 L HA 0.142 4.482 4.340 0.001 0.000 0.220 119 L C 0.373 177.216 176.870 -0.045 0.000 1.106 119 L CA 0.929 55.749 54.840 -0.034 0.000 0.851 119 L CB 0.408 42.453 42.059 -0.022 0.000 0.994 119 L HN 0.105 nan 8.230 nan 0.000 0.462 120 V N 0.516 120.385 119.914 -0.074 0.000 2.443 120 V HA 0.269 4.389 4.120 0.001 0.000 0.272 120 V C -1.610 174.435 176.094 -0.081 0.000 1.002 120 V CA -0.926 61.323 62.300 -0.085 0.000 0.840 120 V CB 1.142 32.880 31.823 -0.142 0.000 1.042 120 V HN -0.010 nan 8.190 nan 0.000 0.446 121 P HA -0.239 nan 4.420 nan 0.000 0.217 121 P C 1.634 178.925 177.300 -0.015 0.000 1.158 121 P CA 1.417 64.503 63.100 -0.024 0.000 0.887 121 P CB 0.531 32.225 31.700 -0.010 0.000 0.792 122 E N -0.676 119.515 120.200 -0.015 0.000 2.106 122 E HA -0.125 4.226 4.350 0.001 0.000 0.192 122 E C 1.833 178.439 176.600 0.011 0.000 0.984 122 E CA 1.026 57.431 56.400 0.008 0.000 0.806 122 E CB -0.988 28.726 29.700 0.022 0.000 0.750 122 E HN 0.206 nan 8.360 nan 0.000 0.458 123 I N -0.111 120.410 120.570 -0.082 0.000 2.439 123 I HA -0.186 3.984 4.170 0.001 0.000 0.251 123 I C 2.221 178.368 176.117 0.049 0.000 1.139 123 I CA 0.809 62.019 61.300 -0.149 0.000 1.438 123 I CB -0.308 37.363 38.000 -0.548 0.000 1.085 123 I HN 0.129 nan 8.210 nan 0.000 0.427 124 A N 0.993 123.814 122.820 0.002 0.000 1.873 124 A HA -0.158 4.162 4.320 0.001 0.000 0.215 124 A C 2.438 180.094 177.584 0.120 0.000 1.186 124 A CA 1.195 53.262 52.037 0.051 0.000 0.616 124 A CB -0.457 18.542 19.000 -0.001 0.000 0.823 124 A HN 0.249 nan 8.150 nan 0.000 0.442 125 R N -0.891 119.655 120.500 0.077 0.000 2.082 125 R HA -0.090 4.251 4.340 0.001 0.000 0.234 125 R C 2.136 178.491 176.300 0.090 0.000 1.136 125 R CA 1.718 57.858 56.100 0.066 0.000 0.935 125 R CB -0.610 29.717 30.300 0.045 0.000 0.842 125 R HN 0.610 nan 8.270 nan 0.000 0.430 126 I N 0.612 121.267 120.570 0.142 0.000 2.700 126 I HA -0.292 3.878 4.170 0.001 0.000 0.261 126 I C 1.990 178.230 176.117 0.204 0.000 1.219 126 I CA 1.087 62.489 61.300 0.169 0.000 1.463 126 I CB -0.042 38.091 38.000 0.222 0.000 1.092 126 I HN 0.200 nan 8.210 nan 0.000 0.452 127 Y N 1.584 121.938 120.300 0.090 0.000 2.220 127 Y HA -0.165 4.385 4.550 0.000 0.000 0.291 127 Y C 2.256 178.040 175.900 -0.193 0.000 1.129 127 Y CA 1.594 59.572 58.100 -0.204 0.000 1.161 127 Y CB -0.192 38.049 38.460 -0.366 0.000 0.997 127 Y HN 0.020 nan 8.280 nan 0.000 0.522 128 K N -0.908 119.376 120.400 -0.193 0.000 2.103 128 K HA -0.066 4.254 4.320 0.001 0.000 0.204 128 K C 1.886 178.370 176.600 -0.192 0.000 1.052 128 K CA 1.727 57.861 56.287 -0.253 0.000 0.945 128 K CB -0.180 32.268 32.500 -0.085 0.000 0.722 128 K HN 0.480 nan 8.250 nan 0.000 0.443 129 T N -2.345 112.147 114.554 -0.103 0.000 3.037 129 T HA 0.014 4.365 4.350 0.001 0.000 0.251 129 T C 0.353 175.018 174.700 -0.058 0.000 1.079 129 T CA 0.150 62.209 62.100 -0.068 0.000 1.067 129 T CB 0.376 69.229 68.868 -0.026 0.000 0.948 129 T HN -0.106 nan 8.240 nan 0.000 0.496 130 D N 0.332 120.701 120.400 -0.052 0.000 3.036 130 D HA 0.245 4.885 4.640 0.001 0.000 0.244 130 D C 0.829 177.128 176.300 -0.002 0.000 1.337 130 D CA -0.341 53.645 54.000 -0.024 0.000 0.829 130 D CB 0.511 41.319 40.800 0.013 0.000 1.478 130 D HN 0.100 nan 8.370 nan 0.000 0.570 131 R N 0.290 120.736 120.500 -0.089 0.000 2.120 131 R HA -0.109 4.232 4.340 0.001 0.000 0.234 131 R C 1.221 177.549 176.300 0.046 0.000 1.123 131 R CA 1.136 57.189 56.100 -0.078 0.000 0.975 131 R CB 0.315 30.462 30.300 -0.255 0.000 0.866 131 R HN 0.193 nan 8.270 nan 0.000 0.446 132 E N 0.640 120.843 120.200 0.006 0.000 2.130 132 E HA -0.198 4.153 4.350 0.001 0.000 0.196 132 E C 1.632 178.253 176.600 0.034 0.000 0.998 132 E CA 1.336 57.746 56.400 0.016 0.000 0.806 132 E CB -0.000 29.697 29.700 -0.004 0.000 0.738 132 E HN 0.187 nan 8.360 nan 0.000 0.459 133 K N -1.078 119.350 120.400 0.047 0.000 2.314 133 K HA -0.030 4.291 4.320 0.001 0.000 0.198 133 K C 1.802 178.426 176.600 0.039 0.000 1.045 133 K CA 0.146 56.450 56.287 0.028 0.000 0.988 133 K CB 0.018 32.530 32.500 0.021 0.000 0.783 133 K HN 0.138 nan 8.250 nan 0.000 0.484 134 Y N 1.776 122.062 120.300 -0.023 0.000 2.242 134 Y HA -0.145 4.406 4.550 0.002 0.000 0.291 134 Y C 1.375 177.235 175.900 -0.066 0.000 1.137 134 Y CA 1.570 59.683 58.100 0.021 0.000 1.181 134 Y CB -0.089 38.481 38.460 0.182 0.000 0.989 134 Y HN 0.118 nan 8.280 nan 0.000 0.527 135 N N 0.120 118.957 118.700 0.227 0.000 2.354 135 N HA -0.075 4.665 4.740 0.001 0.000 0.179 135 N C 1.730 177.195 175.510 -0.075 0.000 1.021 135 N CA 0.744 53.834 53.050 0.066 0.000 0.887 135 N CB -0.233 38.308 38.487 0.090 0.000 0.974 135 N HN 0.256 nan 8.380 nan 0.000 0.437 136 R N 0.839 121.296 120.500 -0.072 0.000 2.090 136 R HA 0.160 4.500 4.340 0.001 0.000 0.228 136 R C 2.007 178.216 176.300 -0.152 0.000 1.110 136 R CA 0.539 56.589 56.100 -0.085 0.000 0.973 136 R CB -0.300 29.967 30.300 -0.055 0.000 0.869 136 R HN 0.144 nan 8.270 nan 0.000 0.440 137 I N -0.122 120.271 120.570 -0.297 0.000 2.333 137 I HA -0.034 4.136 4.170 0.001 0.000 0.246 137 I C 2.095 177.846 176.117 -0.609 0.000 1.106 137 I CA 1.215 62.214 61.300 -0.502 0.000 1.411 137 I CB -1.325 36.144 38.000 -0.885 0.000 1.082 137 I HN 0.107 nan 8.210 nan 0.000 0.420 138 A N 1.083 123.517 122.820 -0.644 0.000 1.940 138 A HA -0.248 4.072 4.320 0.001 0.000 0.219 138 A C 2.512 180.027 177.584 -0.115 0.000 1.176 138 A CA 1.964 53.772 52.037 -0.381 0.000 0.631 138 A CB -0.699 18.040 19.000 -0.436 0.000 0.814 138 A HN 0.438 nan 8.150 nan 0.000 0.446 139 R N -0.273 120.151 120.500 -0.127 0.000 2.115 139 R HA -0.068 4.273 4.340 0.001 0.000 0.226 139 R C 1.826 178.161 176.300 0.058 0.000 1.100 139 R CA 1.333 57.422 56.100 -0.017 0.000 0.980 139 R CB -0.256 30.021 30.300 -0.039 0.000 0.875 139 R HN 0.639 nan 8.270 nan 0.000 0.445 140 E N -0.144 120.087 120.200 0.052 0.000 2.031 140 E HA -0.207 4.144 4.350 0.001 0.000 0.193 140 E C 1.606 178.326 176.600 0.200 0.000 0.994 140 E CA 1.441 57.911 56.400 0.116 0.000 0.800 140 E CB -0.207 29.593 29.700 0.167 0.000 0.752 140 E HN 0.438 nan 8.360 nan 0.000 0.447 141 W N 1.039 122.314 121.300 -0.042 0.000 2.374 141 W HA -0.108 4.553 4.660 0.002 0.000 0.288 141 W C 2.424 179.012 176.519 0.115 0.000 1.218 141 W CA 1.205 58.576 57.345 0.042 0.000 1.245 141 W CB -1.004 28.621 29.460 0.276 0.000 1.126 141 W HN 0.050 nan 8.180 nan 0.000 0.545 142 T N -0.020 114.778 114.554 0.406 0.000 2.833 142 T HA -0.218 4.132 4.350 0.001 0.000 0.269 142 T C 1.638 176.421 174.700 0.139 0.000 1.054 142 T CA 1.610 63.928 62.100 0.363 0.000 1.135 142 T CB -0.213 68.885 68.868 0.383 0.000 0.869 142 T HN 0.301 nan 8.240 nan 0.000 0.466 143 Q N 0.375 120.211 119.800 0.061 0.000 2.187 143 Q HA 0.061 4.402 4.340 0.001 0.000 0.199 143 Q C 2.131 178.060 176.000 -0.118 0.000 0.957 143 Q CA 0.845 56.635 55.803 -0.021 0.000 0.857 143 Q CB 0.029 28.753 28.738 -0.023 0.000 0.929 143 Q HN 0.446 nan 8.270 nan 0.000 0.453 144 K N -0.869 119.363 120.400 -0.280 0.000 2.323 144 K HA 0.012 4.332 4.320 0.001 0.000 0.197 144 K C 0.627 176.902 176.600 -0.542 0.000 1.043 144 K CA 0.675 56.649 56.287 -0.522 0.000 0.997 144 K CB 0.530 32.503 32.500 -0.877 0.000 0.807 144 K HN 0.171 nan 8.250 nan 0.000 0.497 145 Y N -1.486 118.824 120.300 0.016 0.000 2.452 145 Y HA 0.339 4.889 4.550 0.000 0.000 0.262 145 Y C 1.643 177.555 175.900 0.020 0.000 1.089 145 Y CA -0.460 57.656 58.100 0.026 0.000 1.262 145 Y CB 0.341 38.842 38.460 0.068 0.000 1.236 145 Y HN -0.068 nan 8.280 nan 0.000 0.512 146 A N -0.500 122.383 122.820 0.104 0.000 2.343 146 A HA 0.323 4.643 4.320 0.001 0.000 0.223 146 A C 0.882 178.396 177.584 -0.117 0.000 1.214 146 A CA 0.168 52.120 52.037 -0.142 0.000 0.900 146 A CB -0.056 18.677 19.000 -0.446 0.000 0.942 146 A HN 0.003 nan 8.150 nan 0.000 0.507 147 M N 0.000 119.578 119.600 -0.037 0.000 2.572 147 M HA 0.000 4.480 4.480 0.001 0.000 0.227 147 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 147 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411