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 1g63_1_I DATA FIRST_RESID 1 DATA SEQUENCE MYGKLLICAT ASINVININH YIVELKQHFD EVNILFSPSS KNFINTDVLK DATA SEQUENCE LFCDNLYDEI KDPLLNHINI VENHEYILVL PASANTINKI ANGICDNLLT DATA SEQUENCE TVCLTGYQKL FIFPNMNIRM WGNPFLQKNI DLLKNNDVKV YSPDMNKXXX DATA SEQUENCE XXXXXXXNNI TMPNIENVLN FVLN 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 0.000 176.127 176.300 -0.288 0.000 1.140 1 M CA 0.000 55.148 55.300 -0.253 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.076 0.000 1.302 2 Y N 0.515 120.712 120.300 -0.171 0.000 2.511 2 Y HA 0.493 5.043 4.550 0.001 0.000 0.279 2 Y C 1.405 177.475 175.900 0.283 0.000 1.157 2 Y CA 0.930 59.035 58.100 0.008 0.000 1.300 2 Y CB 0.204 38.588 38.460 -0.127 0.000 1.052 2 Y HN 0.917 nan 8.280 nan 0.000 0.529 3 G N 0.228 109.273 108.800 0.407 0.000 2.440 3 G HA2 -0.122 3.838 3.960 0.001 0.000 0.684 3 G HA3 -0.122 3.838 3.960 0.001 0.000 0.684 3 G C -1.144 174.056 174.900 0.499 0.000 1.309 3 G CA -1.366 43.974 45.100 0.401 0.000 0.931 3 G HN 0.029 nan 8.290 nan 0.000 0.612 4 K N -0.390 120.201 120.400 0.319 0.000 2.484 4 K HA 0.328 4.648 4.320 0.001 0.000 0.280 4 K C 0.159 177.009 176.600 0.417 0.000 1.013 4 K CA 0.153 56.608 56.287 0.279 0.000 1.029 4 K CB 0.970 33.485 32.500 0.025 0.000 0.902 4 K HN 0.552 nan 8.250 nan 0.000 0.481 5 L N 4.452 125.879 121.223 0.340 0.000 2.365 5 L HA 0.438 4.778 4.340 0.001 0.000 0.273 5 L C -1.565 175.388 176.870 0.138 0.000 1.000 5 L CA -1.205 53.720 54.840 0.142 0.000 0.819 5 L CB 1.242 43.008 42.059 -0.488 0.000 1.284 5 L HN 0.485 nan 8.230 nan 0.000 0.418 6 L N 5.921 127.115 121.223 -0.048 0.000 2.322 6 L HA 0.593 4.934 4.340 0.001 0.000 0.281 6 L C -1.025 175.743 176.870 -0.170 0.000 1.014 6 L CA -0.070 54.619 54.840 -0.252 0.000 0.815 6 L CB 1.518 43.150 42.059 -0.710 0.000 1.247 6 L HN 0.507 nan 8.230 nan 0.000 0.421 7 I N 4.722 125.193 120.570 -0.164 0.000 2.336 7 I HA 0.281 4.452 4.170 0.001 0.000 0.292 7 I C -0.717 175.265 176.117 -0.225 0.000 0.991 7 I CA -0.402 60.782 61.300 -0.194 0.000 1.227 7 I CB 1.238 39.097 38.000 -0.234 0.000 1.366 7 I HN 0.567 nan 8.210 nan 0.000 0.466 8 C N 6.623 125.814 119.300 -0.182 0.000 2.225 8 C HA 0.651 5.112 4.460 0.001 0.000 0.323 8 C C 0.788 175.655 174.990 -0.205 0.000 1.164 8 C CA -0.587 58.325 59.018 -0.177 0.000 1.565 8 C CB -0.328 27.359 27.740 -0.088 0.000 2.124 8 C HN 0.791 nan 8.230 nan 0.000 0.461 9 A N 3.652 126.272 122.820 -0.333 0.000 2.301 9 A HA 0.783 5.104 4.320 0.001 0.000 0.312 9 A C 0.429 177.958 177.584 -0.092 0.000 1.182 9 A CA -0.156 51.722 52.037 -0.264 0.000 0.826 9 A CB 0.559 19.303 19.000 -0.425 0.000 1.134 9 A HN 0.846 nan 8.150 nan 0.000 0.501 10 T N -1.324 113.186 114.554 -0.073 0.000 2.940 10 T HA 0.638 4.988 4.350 0.001 0.000 0.288 10 T C 0.410 175.028 174.700 -0.138 0.000 1.045 10 T CA -0.065 62.003 62.100 -0.053 0.000 1.018 10 T CB 1.464 70.305 68.868 -0.045 0.000 1.151 10 T HN 1.453 nan 8.240 nan 0.000 0.529 11 A N 1.494 124.211 122.820 -0.172 0.000 3.004 11 A HA 0.434 4.755 4.320 0.001 0.000 0.254 11 A C 0.838 178.101 177.584 -0.535 0.000 1.857 11 A CA -0.240 51.536 52.037 -0.435 0.000 1.460 11 A CB -1.672 17.227 19.000 -0.168 0.000 0.963 11 A HN 0.896 nan 8.150 nan 0.000 0.624 12 S N 0.054 115.476 115.700 -0.463 0.000 2.565 12 S HA 0.397 4.867 4.470 0.001 0.000 0.290 12 S C 1.106 175.492 174.600 -0.358 0.000 1.150 12 S CA -0.604 57.423 58.200 -0.288 0.000 1.058 12 S CB 0.577 63.688 63.200 -0.148 0.000 1.032 12 S HN 0.611 nan 8.310 nan 0.000 0.510 13 I N 4.759 125.269 120.570 -0.100 0.000 2.315 13 I HA -0.151 4.019 4.170 0.001 0.000 0.251 13 I C 1.371 177.515 176.117 0.045 0.000 1.125 13 I CA 1.836 63.193 61.300 0.095 0.000 1.392 13 I CB -0.735 37.361 38.000 0.161 0.000 1.065 13 I HN 0.817 nan 8.210 nan 0.000 0.424 14 N N -0.759 117.935 118.700 -0.011 0.000 2.571 14 N HA -0.060 4.680 4.740 0.001 0.000 0.189 14 N C 1.704 177.209 175.510 -0.009 0.000 1.154 14 N CA 0.581 53.636 53.050 0.008 0.000 0.907 14 N CB -0.030 38.457 38.487 0.001 0.000 0.977 14 N HN 0.321 nan 8.380 nan 0.000 0.449 15 V N 1.436 121.314 119.914 -0.060 0.000 2.913 15 V HA -0.100 4.021 4.120 0.001 0.000 0.260 15 V C 1.587 177.707 176.094 0.043 0.000 1.098 15 V CA 0.973 63.256 62.300 -0.028 0.000 1.121 15 V CB -0.532 31.249 31.823 -0.070 0.000 0.714 15 V HN 0.433 nan 8.190 nan 0.000 0.487 16 I N -2.106 118.499 120.570 0.059 0.000 3.001 16 I HA -0.053 4.118 4.170 0.001 0.000 0.268 16 I C 1.388 177.518 176.117 0.021 0.000 1.267 16 I CA 1.767 63.105 61.300 0.064 0.000 1.472 16 I CB -0.627 37.430 38.000 0.096 0.000 1.089 16 I HN 0.321 nan 8.210 nan 0.000 0.468 17 N N 0.365 119.094 118.700 0.047 0.000 2.204 17 N HA 0.183 4.924 4.740 0.001 0.000 0.219 17 N C 1.393 176.952 175.510 0.082 0.000 1.151 17 N CA -0.181 52.910 53.050 0.067 0.000 0.867 17 N CB 0.549 39.165 38.487 0.215 0.000 1.043 17 N HN 0.184 nan 8.380 nan 0.000 0.516 18 I N 2.558 123.155 120.570 0.044 0.000 2.423 18 I HA -0.279 3.892 4.170 0.001 0.000 0.254 18 I C 2.018 178.130 176.117 -0.009 0.000 1.151 18 I CA 1.226 62.558 61.300 0.053 0.000 1.421 18 I CB -0.271 37.736 38.000 0.012 0.000 1.079 18 I HN 0.293 nan 8.210 nan 0.000 0.431 19 N N -0.372 118.200 118.700 -0.214 0.000 2.223 19 N HA -0.283 4.458 4.740 0.001 0.000 0.185 19 N C 1.683 176.958 175.510 -0.393 0.000 1.016 19 N CA 1.717 54.477 53.050 -0.484 0.000 0.863 19 N CB -0.933 37.025 38.487 -0.881 0.000 0.983 19 N HN 0.458 nan 8.380 nan 0.000 0.429 20 H N 0.066 119.039 119.070 -0.162 0.000 2.353 20 H HA -0.058 4.498 4.556 0.001 0.000 0.300 20 H C 1.586 176.812 175.328 -0.169 0.000 1.090 20 H CA 1.233 57.175 56.048 -0.177 0.000 1.327 20 H CB -0.566 29.066 29.762 -0.216 0.000 1.383 20 H HN 0.335 nan 8.280 nan 0.000 0.508 21 Y N 0.609 120.894 120.300 -0.024 0.000 2.200 21 Y HA -0.136 4.414 4.550 0.001 0.000 0.290 21 Y C 2.787 178.652 175.900 -0.059 0.000 1.137 21 Y CA 0.708 58.763 58.100 -0.075 0.000 1.163 21 Y CB -0.476 37.895 38.460 -0.148 0.000 0.988 21 Y HN 0.059 nan 8.280 nan 0.000 0.518 22 I N -0.978 119.646 120.570 0.091 0.000 2.076 22 I HA -0.332 3.838 4.170 0.001 0.000 0.237 22 I C 2.527 178.708 176.117 0.107 0.000 1.059 22 I CA 1.691 63.033 61.300 0.071 0.000 1.317 22 I CB -0.902 37.129 38.000 0.051 0.000 1.037 22 I HN 0.106 nan 8.210 nan 0.000 0.398 23 V N 0.738 120.715 119.914 0.104 0.000 2.392 23 V HA -0.326 3.795 4.120 0.001 0.000 0.249 23 V C 2.427 178.594 176.094 0.122 0.000 1.059 23 V CA 2.546 64.935 62.300 0.147 0.000 1.051 23 V CB -0.329 31.594 31.823 0.166 0.000 0.658 23 V HN 0.475 nan 8.190 nan 0.000 0.455 24 E N 0.046 120.300 120.200 0.090 0.000 2.047 24 E HA -0.141 4.210 4.350 0.001 0.000 0.191 24 E C 2.007 178.724 176.600 0.196 0.000 0.987 24 E CA 1.905 58.363 56.400 0.097 0.000 0.799 24 E CB -0.435 29.265 29.700 0.000 0.000 0.752 24 E HN 0.673 nan 8.360 nan 0.000 0.449 25 L N 0.475 121.805 121.223 0.179 0.000 2.275 25 L HA -0.091 4.250 4.340 0.001 0.000 0.215 25 L C 2.215 179.308 176.870 0.372 0.000 1.119 25 L CA 0.787 55.797 54.840 0.284 0.000 0.790 25 L CB -0.318 41.819 42.059 0.131 0.000 0.919 25 L HN 0.055 nan 8.230 nan 0.000 0.443 26 K N 0.265 120.811 120.400 0.243 0.000 2.360 26 K HA -0.172 4.149 4.320 0.001 0.000 0.201 26 K C 1.749 178.452 176.600 0.171 0.000 1.046 26 K CA 1.021 57.430 56.287 0.204 0.000 0.945 26 K CB -0.005 32.585 32.500 0.150 0.000 0.750 26 K HN 0.550 nan 8.250 nan 0.000 0.464 27 Q N -1.088 118.814 119.800 0.171 0.000 2.424 27 Q HA -0.043 4.297 4.340 0.001 0.000 0.204 27 Q C 0.724 176.612 176.000 -0.187 0.000 0.933 27 Q CA 0.731 56.522 55.803 -0.019 0.000 0.929 27 Q CB 0.256 28.932 28.738 -0.104 0.000 1.037 27 Q HN 0.471 nan 8.270 nan 0.000 0.511 28 H N -1.958 117.132 119.070 0.033 0.000 2.885 28 H HA 0.205 4.762 4.556 0.001 0.000 0.260 28 H C -0.649 174.451 175.328 -0.381 0.000 0.985 28 H CA 0.051 56.001 56.048 -0.164 0.000 1.210 28 H CB 0.662 30.248 29.762 -0.292 0.000 1.466 28 H HN -0.035 nan 8.280 nan 0.000 0.493 29 F N 0.606 120.677 119.950 0.202 0.000 2.520 29 F HA 0.233 4.760 4.527 0.001 0.000 0.322 29 F C 0.746 176.619 175.800 0.121 0.000 1.103 29 F CA -1.218 56.882 58.000 0.166 0.000 0.926 29 F CB 1.723 40.793 39.000 0.117 0.000 1.154 29 F HN -0.136 nan 8.300 nan 0.000 0.453 30 D N 0.826 121.383 120.400 0.262 0.000 2.157 30 D HA -0.181 4.460 4.640 0.001 0.000 0.191 30 D C 0.153 176.551 176.300 0.163 0.000 1.004 30 D CA 1.801 55.898 54.000 0.163 0.000 0.854 30 D CB 0.207 41.090 40.800 0.137 0.000 0.936 30 D HN 0.612 nan 8.370 nan 0.000 0.446 31 E N -1.379 118.947 120.200 0.210 0.000 2.383 31 E HA 0.466 4.816 4.350 0.001 0.000 0.275 31 E C -1.568 175.152 176.600 0.201 0.000 0.918 31 E CA -0.634 55.868 56.400 0.171 0.000 0.764 31 E CB 3.626 33.402 29.700 0.127 0.000 1.252 31 E HN -0.183 nan 8.360 nan 0.000 0.449 32 V N 2.916 122.923 119.914 0.155 0.000 2.462 32 V HA 0.430 4.550 4.120 0.001 0.000 0.288 32 V C -1.581 174.572 176.094 0.098 0.000 1.020 32 V CA -0.329 62.037 62.300 0.110 0.000 0.857 32 V CB 0.941 32.813 31.823 0.083 0.000 1.013 32 V HN 0.685 nan 8.190 nan 0.000 0.431 33 N N 5.257 124.034 118.700 0.129 0.000 2.483 33 N HA 0.772 5.512 4.740 0.001 0.000 0.285 33 N C -1.029 174.492 175.510 0.019 0.000 1.210 33 N CA -0.721 52.385 53.050 0.093 0.000 0.931 33 N CB 2.586 41.217 38.487 0.239 0.000 1.220 33 N HN 0.705 nan 8.380 nan 0.000 0.542 34 I N 0.619 121.178 120.570 -0.017 0.000 2.865 34 I HA 0.499 4.670 4.170 0.001 0.000 0.302 34 I C -1.840 174.254 176.117 -0.038 0.000 1.140 34 I CA -0.783 60.452 61.300 -0.109 0.000 1.021 34 I CB 2.089 39.971 38.000 -0.197 0.000 1.233 34 I HN 0.391 nan 8.210 nan 0.000 0.427 35 L N 6.367 127.482 121.223 -0.181 0.000 2.470 35 L HA 0.566 4.906 4.340 0.001 0.000 0.268 35 L C -1.740 174.990 176.870 -0.233 0.000 0.964 35 L CA -0.355 54.469 54.840 -0.028 0.000 0.839 35 L CB 1.676 43.769 42.059 0.057 0.000 1.276 35 L HN 0.518 nan 8.230 nan 0.000 0.403 36 F N 1.399 121.377 119.950 0.046 0.000 2.483 36 F HA 0.516 5.044 4.527 0.001 0.000 0.329 36 F C 0.730 176.540 175.800 0.017 0.000 1.064 36 F CA -0.412 57.598 58.000 0.017 0.000 0.986 36 F CB 2.135 41.145 39.000 0.017 0.000 1.218 36 F HN 0.470 nan 8.300 nan 0.000 0.484 37 S N 1.037 116.862 115.700 0.208 0.000 2.586 37 S HA 0.343 4.813 4.470 0.001 0.000 0.274 37 S C -2.207 172.471 174.600 0.131 0.000 1.281 37 S CA -1.163 57.108 58.200 0.119 0.000 1.035 37 S CB 1.588 64.828 63.200 0.067 0.000 0.962 37 S HN 0.334 nan 8.310 nan 0.000 0.512 38 P HA -0.110 nan 4.420 nan 0.000 0.216 38 P C 1.435 178.790 177.300 0.091 0.000 1.157 38 P CA 1.512 64.661 63.100 0.083 0.000 0.880 38 P CB -0.102 31.635 31.700 0.062 0.000 0.791 39 S N -0.557 115.202 115.700 0.098 0.000 2.423 39 S HA -0.121 4.349 4.470 0.001 0.000 0.231 39 S C 1.966 176.688 174.600 0.202 0.000 1.014 39 S CA 1.516 59.800 58.200 0.139 0.000 0.965 39 S CB -1.021 62.258 63.200 0.132 0.000 0.785 39 S HN 0.326 nan 8.310 nan 0.000 0.495 40 S N 1.799 117.574 115.700 0.125 0.000 2.474 40 S HA 0.001 4.472 4.470 0.001 0.000 0.235 40 S C 1.352 176.044 174.600 0.152 0.000 0.997 40 S CA 0.600 58.853 58.200 0.088 0.000 0.949 40 S CB -0.376 62.892 63.200 0.112 0.000 0.766 40 S HN 0.458 nan 8.310 nan 0.000 0.517 41 K N 1.406 121.862 120.400 0.093 0.000 2.504 41 K HA 0.103 4.423 4.320 0.001 0.000 0.195 41 K C 1.084 177.724 176.600 0.067 0.000 1.036 41 K CA 0.833 57.125 56.287 0.008 0.000 0.984 41 K CB -0.331 32.161 32.500 -0.014 0.000 0.788 41 K HN 0.569 nan 8.250 nan 0.000 0.488 42 N N -0.497 118.313 118.700 0.183 0.000 2.412 42 N HA 0.028 4.768 4.740 0.001 0.000 0.184 42 N C 0.517 176.009 175.510 -0.029 0.000 1.101 42 N CA 0.195 53.282 53.050 0.062 0.000 0.881 42 N CB 0.252 38.747 38.487 0.014 0.000 0.969 42 N HN 0.061 nan 8.380 nan 0.000 0.459 43 F N 0.706 120.635 119.950 -0.034 0.000 2.602 43 F HA 0.363 4.890 4.527 0.001 0.000 0.284 43 F C 0.892 176.664 175.800 -0.047 0.000 1.111 43 F CA -0.164 57.820 58.000 -0.027 0.000 1.405 43 F CB 0.378 39.374 39.000 -0.006 0.000 1.121 43 F HN -0.118 nan 8.300 nan 0.000 0.603 44 I N -3.783 116.851 120.570 0.106 0.000 3.195 44 I HA 0.428 4.598 4.170 0.001 0.000 0.313 44 I C -0.825 175.240 176.117 -0.087 0.000 1.237 44 I CA -1.201 60.095 61.300 -0.006 0.000 0.963 44 I CB 1.783 39.761 38.000 -0.036 0.000 1.278 44 I HN -0.292 nan 8.210 nan 0.000 0.460 45 N N 2.151 120.801 118.700 -0.084 0.000 2.469 45 N HA 0.121 4.861 4.740 0.001 0.000 0.239 45 N C 0.887 176.306 175.510 -0.151 0.000 1.053 45 N CA 0.325 53.320 53.050 -0.092 0.000 0.937 45 N CB 1.200 39.662 38.487 -0.042 0.000 1.163 45 N HN 0.887 nan 8.380 nan 0.000 0.509 46 T N -0.050 114.340 114.554 -0.273 0.000 2.881 46 T HA -0.115 4.235 4.350 0.001 0.000 0.270 46 T C 1.057 175.684 174.700 -0.121 0.000 1.068 46 T CA 0.970 62.823 62.100 -0.412 0.000 1.131 46 T CB 0.062 68.542 68.868 -0.647 0.000 0.871 46 T HN 0.333 nan 8.240 nan 0.000 0.479 47 D N 0.952 121.316 120.400 -0.060 0.000 2.218 47 D HA -0.045 4.596 4.640 0.001 0.000 0.204 47 D C 2.155 178.478 176.300 0.039 0.000 0.976 47 D CA 0.682 54.683 54.000 0.002 0.000 0.853 47 D CB -0.099 40.699 40.800 -0.003 0.000 0.939 47 D HN 0.321 nan 8.370 nan 0.000 0.481 48 V N 1.441 121.383 119.914 0.047 0.000 2.490 48 V HA -0.211 3.909 4.120 0.001 0.000 0.250 48 V C 2.366 178.600 176.094 0.234 0.000 1.061 48 V CA 0.843 63.213 62.300 0.117 0.000 1.064 48 V CB -0.245 31.652 31.823 0.123 0.000 0.670 48 V HN 0.260 nan 8.190 nan 0.000 0.461 49 L N -0.129 121.230 121.223 0.227 0.000 2.353 49 L HA -0.139 4.201 4.340 0.001 0.000 0.220 49 L C 2.239 179.269 176.870 0.267 0.000 1.133 49 L CA 1.649 56.689 54.840 0.333 0.000 0.798 49 L CB -1.398 40.861 42.059 0.334 0.000 0.922 49 L HN 0.421 nan 8.230 nan 0.000 0.445 50 K N -0.290 120.199 120.400 0.147 0.000 2.280 50 K HA -0.095 4.225 4.320 0.001 0.000 0.202 50 K C 1.918 178.524 176.600 0.011 0.000 1.047 50 K CA 0.675 57.002 56.287 0.067 0.000 0.942 50 K CB -0.003 32.514 32.500 0.028 0.000 0.739 50 K HN 0.319 nan 8.250 nan 0.000 0.457 51 L N -0.662 120.539 121.223 -0.037 0.000 2.492 51 L HA -0.010 4.330 4.340 0.001 0.000 0.223 51 L C 1.161 177.718 176.870 -0.522 0.000 1.132 51 L CA 0.680 55.330 54.840 -0.317 0.000 0.850 51 L CB 0.001 41.757 42.059 -0.504 0.000 0.966 51 L HN 0.102 nan 8.230 nan 0.000 0.454 52 F N -2.304 117.658 119.950 0.021 0.000 2.667 52 F HA 0.167 4.694 4.527 0.001 0.000 0.288 52 F C 1.363 177.181 175.800 0.029 0.000 1.086 52 F CA -0.686 57.330 58.000 0.025 0.000 1.297 52 F CB -0.267 38.749 39.000 0.027 0.000 1.059 52 F HN -0.140 nan 8.300 nan 0.000 0.624 53 C N 1.677 121.106 119.300 0.216 0.000 2.443 53 C HA 0.122 4.582 4.460 0.001 0.000 0.369 53 C C 1.776 176.804 174.990 0.064 0.000 1.241 53 C CA -0.659 58.434 59.018 0.124 0.000 2.413 53 C CB 0.832 28.632 27.740 0.100 0.000 2.451 53 C HN 0.445 nan 8.230 nan 0.000 0.595 54 D N 0.626 121.056 120.400 0.051 0.000 2.123 54 D HA -0.014 4.627 4.640 0.001 0.000 0.200 54 D C -0.073 176.216 176.300 -0.018 0.000 0.976 54 D CA 1.537 55.553 54.000 0.027 0.000 0.831 54 D CB 0.115 40.944 40.800 0.048 0.000 0.974 54 D HN 0.631 nan 8.370 nan 0.000 0.469 55 N N -0.558 118.105 118.700 -0.061 0.000 2.308 55 N HA 0.357 5.097 4.740 0.001 0.000 0.283 55 N C -1.659 173.682 175.510 -0.282 0.000 1.105 55 N CA -0.619 52.314 53.050 -0.194 0.000 0.840 55 N CB 2.544 40.845 38.487 -0.310 0.000 1.633 55 N HN -0.115 nan 8.380 nan 0.000 0.476 56 L N 2.034 123.101 121.223 -0.261 0.000 2.325 56 L HA 0.532 4.873 4.340 0.001 0.000 0.281 56 L C -1.694 175.055 176.870 -0.202 0.000 1.004 56 L CA -0.574 54.176 54.840 -0.149 0.000 0.823 56 L CB 0.303 42.380 42.059 0.030 0.000 1.236 56 L HN 0.556 nan 8.230 nan 0.000 0.415 57 Y N 3.567 123.928 120.300 0.102 0.000 2.425 57 Y HA 0.387 4.938 4.550 0.001 0.000 0.347 57 Y C -0.052 175.913 175.900 0.108 0.000 0.976 57 Y CA -0.399 57.755 58.100 0.091 0.000 1.190 57 Y CB 0.911 39.414 38.460 0.071 0.000 1.136 57 Y HN 0.546 nan 8.280 nan 0.000 0.517 58 D N 3.719 124.250 120.400 0.218 0.000 2.453 58 D HA 0.059 4.700 4.640 0.001 0.000 0.238 58 D C 0.733 177.115 176.300 0.137 0.000 1.088 58 D CA -0.565 53.533 54.000 0.163 0.000 0.854 58 D CB 0.905 41.773 40.800 0.113 0.000 1.076 58 D HN 0.779 nan 8.370 nan 0.000 0.533 59 E N 3.366 123.641 120.200 0.126 0.000 2.418 59 E HA -0.085 4.265 4.350 0.001 0.000 0.197 59 E C 1.211 177.855 176.600 0.074 0.000 1.026 59 E CA 0.526 56.983 56.400 0.096 0.000 0.862 59 E CB 0.169 29.919 29.700 0.083 0.000 0.799 59 E HN 0.511 nan 8.360 nan 0.000 0.518 60 I N 1.215 121.827 120.570 0.069 0.000 2.400 60 I HA -0.142 4.029 4.170 0.001 0.000 0.248 60 I C 2.698 178.844 176.117 0.049 0.000 1.109 60 I CA 0.815 62.146 61.300 0.052 0.000 1.425 60 I CB -0.139 37.888 38.000 0.044 0.000 1.094 60 I HN 0.050 nan 8.210 nan 0.000 0.425 61 K N 0.422 120.854 120.400 0.055 0.000 2.097 61 K HA -0.190 4.131 4.320 0.001 0.000 0.205 61 K C 0.184 176.816 176.600 0.053 0.000 1.050 61 K CA 1.387 57.703 56.287 0.049 0.000 0.938 61 K CB 0.214 32.745 32.500 0.052 0.000 0.718 61 K HN 0.080 nan 8.250 nan 0.000 0.442 62 D N -0.536 119.904 120.400 0.067 0.000 2.346 62 D HA 0.208 4.849 4.640 0.001 0.000 0.255 62 D C -2.357 173.985 176.300 0.069 0.000 1.276 62 D CA -2.253 51.787 54.000 0.067 0.000 0.941 62 D CB 1.814 42.663 40.800 0.081 0.000 1.199 62 D HN -0.122 nan 8.370 nan 0.000 0.537 63 P HA 0.017 nan 4.420 nan 0.000 0.226 63 P C 0.598 177.931 177.300 0.055 0.000 1.153 63 P CA 0.446 63.577 63.100 0.052 0.000 0.777 63 P CB 0.343 32.068 31.700 0.040 0.000 0.794 64 L N -1.274 119.983 121.223 0.057 0.000 2.984 64 L HA 0.208 4.549 4.340 0.001 0.000 0.246 64 L C 0.252 177.161 176.870 0.065 0.000 1.268 64 L CA -0.835 54.039 54.840 0.058 0.000 1.054 64 L CB -1.078 41.009 42.059 0.046 0.000 1.393 64 L HN 0.017 nan 8.230 nan 0.000 0.532 65 L N 1.571 122.840 121.223 0.077 0.000 2.490 65 L HA 0.087 4.427 4.340 0.001 0.000 0.274 65 L C 0.963 177.872 176.870 0.065 0.000 1.201 65 L CA 0.485 55.372 54.840 0.078 0.000 0.869 65 L CB 0.092 42.207 42.059 0.094 0.000 1.123 65 L HN 0.212 nan 8.230 nan 0.000 0.484 66 N N 2.349 121.061 118.700 0.019 0.000 2.448 66 N HA -0.025 4.715 4.740 0.001 0.000 0.250 66 N C 1.041 176.484 175.510 -0.112 0.000 1.136 66 N CA -0.053 52.962 53.050 -0.058 0.000 0.953 66 N CB 0.320 38.764 38.487 -0.072 0.000 1.251 66 N HN 0.699 nan 8.380 nan 0.000 0.502 67 H N 2.732 121.776 119.070 -0.043 0.000 2.456 67 H HA -0.014 4.542 4.556 0.001 0.000 0.296 67 H C 1.621 176.922 175.328 -0.046 0.000 1.079 67 H CA 1.150 57.160 56.048 -0.064 0.000 1.322 67 H CB 0.027 29.764 29.762 -0.042 0.000 1.388 67 H HN 0.491 nan 8.280 nan 0.000 0.538 68 I N 1.024 121.274 120.570 -0.534 0.000 2.202 68 I HA -0.238 3.933 4.170 0.001 0.000 0.242 68 I C 1.929 177.973 176.117 -0.121 0.000 1.091 68 I CA 1.565 62.705 61.300 -0.268 0.000 1.368 68 I CB -0.391 37.430 38.000 -0.299 0.000 1.058 68 I HN 0.400 nan 8.210 nan 0.000 0.410 69 N N 0.906 119.532 118.700 -0.123 0.000 2.166 69 N HA -0.127 4.614 4.740 0.001 0.000 0.186 69 N C 1.993 177.487 175.510 -0.028 0.000 1.019 69 N CA 1.003 54.018 53.050 -0.058 0.000 0.856 69 N CB -0.043 38.418 38.487 -0.044 0.000 0.993 69 N HN 0.268 nan 8.380 nan 0.000 0.426 70 I N 0.646 121.176 120.570 -0.068 0.000 2.208 70 I HA -0.247 3.923 4.170 0.001 0.000 0.245 70 I C 2.042 178.222 176.117 0.106 0.000 1.097 70 I CA 0.998 62.254 61.300 -0.074 0.000 1.363 70 I CB -0.236 37.574 38.000 -0.318 0.000 1.051 70 I HN 0.011 nan 8.210 nan 0.000 0.413 71 V N 0.672 120.612 119.914 0.043 0.000 2.358 71 V HA -0.233 3.887 4.120 0.001 0.000 0.246 71 V C 2.262 178.404 176.094 0.079 0.000 1.047 71 V CA 1.785 64.128 62.300 0.072 0.000 1.035 71 V CB -0.619 31.230 31.823 0.043 0.000 0.658 71 V HN 0.441 nan 8.190 nan 0.000 0.452 72 E N 0.077 120.298 120.200 0.035 0.000 2.204 72 E HA -0.191 4.160 4.350 0.001 0.000 0.194 72 E C 1.904 178.507 176.600 0.006 0.000 0.989 72 E CA 0.924 57.331 56.400 0.012 0.000 0.824 72 E CB -0.272 29.423 29.700 -0.009 0.000 0.756 72 E HN 0.655 nan 8.360 nan 0.000 0.477 73 N N 0.172 118.876 118.700 0.006 0.000 2.515 73 N HA -0.073 4.667 4.740 0.001 0.000 0.185 73 N C -0.454 174.866 175.510 -0.316 0.000 1.109 73 N CA 0.151 53.126 53.050 -0.126 0.000 0.903 73 N CB 0.254 38.654 38.487 -0.145 0.000 0.969 73 N HN 0.131 nan 8.380 nan 0.000 0.450 74 H N -1.044 118.052 119.070 0.044 0.000 2.690 74 H HA 0.251 4.808 4.556 0.001 0.000 0.368 74 H C -0.095 175.243 175.328 0.016 0.000 1.150 74 H CA -0.630 55.458 56.048 0.066 0.000 1.174 74 H CB 1.871 31.681 29.762 0.080 0.000 1.684 74 H HN -0.010 nan 8.280 nan 0.000 0.538 75 E N 1.075 121.346 120.200 0.119 0.000 2.307 75 E HA 0.055 4.405 4.350 0.001 0.000 0.195 75 E C -0.609 175.751 176.600 -0.399 0.000 0.975 75 E CA 0.461 56.746 56.400 -0.191 0.000 0.878 75 E CB 0.586 30.103 29.700 -0.305 0.000 0.845 75 E HN 0.421 nan 8.360 nan 0.000 0.488 76 Y N -0.153 120.248 120.300 0.167 0.000 2.442 76 Y HA 0.483 5.033 4.550 0.001 0.000 0.344 76 Y C -0.372 175.579 175.900 0.085 0.000 0.976 76 Y CA -0.852 57.327 58.100 0.131 0.000 1.040 76 Y CB 1.469 39.879 38.460 -0.083 0.000 1.228 76 Y HN -0.186 nan 8.280 nan 0.000 0.451 77 I N 4.910 125.666 120.570 0.310 0.000 2.439 77 I HA 0.315 4.486 4.170 0.001 0.000 0.283 77 I C -1.433 174.831 176.117 0.245 0.000 1.023 77 I CA -0.656 60.738 61.300 0.158 0.000 1.100 77 I CB 1.218 39.270 38.000 0.087 0.000 1.238 77 I HN 0.329 nan 8.210 nan 0.000 0.445 78 L N 6.901 128.203 121.223 0.132 0.000 2.317 78 L HA 0.479 4.819 4.340 0.001 0.000 0.281 78 L C -0.108 176.820 176.870 0.097 0.000 1.024 78 L CA -0.656 54.304 54.840 0.199 0.000 0.810 78 L CB 1.757 43.882 42.059 0.109 0.000 1.240 78 L HN 0.296 nan 8.230 nan 0.000 0.427 79 V N 5.732 125.740 119.914 0.157 0.000 2.294 79 V HA 0.656 4.777 4.120 0.001 0.000 0.272 79 V C -1.211 174.928 176.094 0.076 0.000 1.027 79 V CA -0.387 61.949 62.300 0.059 0.000 0.823 79 V CB 1.007 32.864 31.823 0.057 0.000 1.030 79 V HN 0.633 nan 8.190 nan 0.000 0.457 80 L N 9.368 130.548 121.223 -0.072 0.000 2.482 80 L HA 0.793 5.133 4.340 0.001 0.000 0.269 80 L C -2.765 173.936 176.870 -0.281 0.000 0.967 80 L CA -1.384 53.334 54.840 -0.204 0.000 0.851 80 L CB 2.550 44.350 42.059 -0.432 0.000 1.242 80 L HN 0.411 nan 8.230 nan 0.000 0.404 81 P HA 0.486 nan 4.420 nan 0.000 0.276 81 P C -1.404 175.850 177.300 -0.075 0.000 1.244 81 P CA -0.482 62.524 63.100 -0.155 0.000 0.801 81 P CB 1.163 32.777 31.700 -0.144 0.000 1.006 82 A N 1.454 124.266 122.820 -0.013 0.000 2.258 82 A HA 0.550 4.870 4.320 0.001 0.000 0.316 82 A C 0.317 177.917 177.584 0.026 0.000 1.279 82 A CA -0.335 51.713 52.037 0.018 0.000 0.876 82 A CB -0.039 18.997 19.000 0.061 0.000 1.170 82 A HN 0.540 nan 8.150 nan 0.000 0.520 83 S N 2.007 117.715 115.700 0.013 0.000 2.603 83 S HA 0.513 4.983 4.470 0.001 0.000 0.268 83 S C 1.338 175.975 174.600 0.063 0.000 1.317 83 S CA -0.085 58.132 58.200 0.028 0.000 1.012 83 S CB 1.371 64.573 63.200 0.004 0.000 0.926 83 S HN 1.528 nan 8.310 nan 0.000 0.539 84 A N 1.905 124.776 122.820 0.085 0.000 1.908 84 A HA -0.199 4.122 4.320 0.001 0.000 0.218 84 A C 2.175 179.798 177.584 0.066 0.000 1.181 84 A CA 1.828 53.924 52.037 0.098 0.000 0.627 84 A CB -1.405 17.659 19.000 0.106 0.000 0.818 84 A HN 0.994 nan 8.150 nan 0.000 0.445 85 N N -0.872 117.859 118.700 0.052 0.000 2.043 85 N HA -0.172 4.569 4.740 0.001 0.000 0.193 85 N C 1.673 177.201 175.510 0.029 0.000 1.037 85 N CA 2.183 55.255 53.050 0.037 0.000 0.851 85 N CB -0.226 38.281 38.487 0.034 0.000 1.027 85 N HN 0.413 nan 8.380 nan 0.000 0.422 86 T N 1.483 116.053 114.554 0.027 0.000 2.821 86 T HA 0.012 4.363 4.350 0.001 0.000 0.267 86 T C 2.037 176.753 174.700 0.026 0.000 1.046 86 T CA 0.681 62.794 62.100 0.021 0.000 1.139 86 T CB -0.045 68.832 68.868 0.015 0.000 0.871 86 T HN 0.226 nan 8.240 nan 0.000 0.454 87 I N 1.604 122.198 120.570 0.040 0.000 2.127 87 I HA -0.241 3.929 4.170 0.001 0.000 0.241 87 I C 2.245 178.381 176.117 0.031 0.000 1.075 87 I CA 1.528 62.855 61.300 0.045 0.000 1.334 87 I CB -0.466 37.578 38.000 0.073 0.000 1.040 87 I HN 0.335 nan 8.210 nan 0.000 0.405 88 N N 0.352 119.070 118.700 0.031 0.000 2.223 88 N HA -0.177 4.564 4.740 0.001 0.000 0.185 88 N C 1.774 177.289 175.510 0.008 0.000 1.016 88 N CA 0.884 53.947 53.050 0.022 0.000 0.863 88 N CB 0.010 38.514 38.487 0.029 0.000 0.983 88 N HN 0.332 nan 8.380 nan 0.000 0.429 89 K N 0.839 121.243 120.400 0.007 0.000 2.025 89 K HA -0.022 4.298 4.320 0.001 0.000 0.207 89 K C 1.955 178.550 176.600 -0.009 0.000 1.049 89 K CA 0.870 57.154 56.287 -0.004 0.000 0.933 89 K CB -0.059 32.439 32.500 -0.003 0.000 0.714 89 K HN 0.163 nan 8.250 nan 0.000 0.438 90 I N 1.135 121.704 120.570 -0.001 0.000 2.163 90 I HA -0.290 3.880 4.170 0.001 0.000 0.243 90 I C 2.488 178.598 176.117 -0.013 0.000 1.085 90 I CA 1.176 62.474 61.300 -0.004 0.000 1.347 90 I CB -0.444 37.563 38.000 0.011 0.000 1.044 90 I HN 0.153 nan 8.210 nan 0.000 0.408 91 A N 0.787 123.603 122.820 -0.006 0.000 1.978 91 A HA -0.224 4.096 4.320 0.001 0.000 0.220 91 A C 1.773 179.342 177.584 -0.024 0.000 1.170 91 A CA 2.200 54.230 52.037 -0.012 0.000 0.636 91 A CB -0.817 18.181 19.000 -0.003 0.000 0.810 91 A HN 0.523 nan 8.150 nan 0.000 0.448 92 N N -1.512 117.174 118.700 -0.024 0.000 2.270 92 N HA 0.349 5.089 4.740 0.001 0.000 0.198 92 N C 0.879 176.365 175.510 -0.041 0.000 1.117 92 N CA 0.726 53.758 53.050 -0.031 0.000 0.845 92 N CB 0.539 39.011 38.487 -0.026 0.000 0.980 92 N HN 0.546 nan 8.380 nan 0.000 0.486 93 G N 0.798 109.570 108.800 -0.046 0.000 2.155 93 G HA2 -0.295 3.665 3.960 0.001 0.000 0.257 93 G HA3 -0.295 3.665 3.960 0.001 0.000 0.257 93 G C 0.034 174.906 174.900 -0.047 0.000 0.983 93 G CA -0.188 44.879 45.100 -0.056 0.000 0.676 93 G HN 0.321 nan 8.290 nan 0.000 0.528 94 I N 1.121 121.669 120.570 -0.036 0.000 2.452 94 I HA 0.297 4.468 4.170 0.001 0.000 0.287 94 I C 1.102 177.198 176.117 -0.034 0.000 1.079 94 I CA -0.130 61.150 61.300 -0.033 0.000 1.387 94 I CB 0.684 38.668 38.000 -0.026 0.000 1.404 94 I HN 0.373 nan 8.210 nan 0.000 0.522 95 C N 2.338 121.612 119.300 -0.043 0.000 3.335 95 C HA 0.354 4.815 4.460 0.001 0.000 0.217 95 C C 0.648 175.607 174.990 -0.052 0.000 1.330 95 C CA -0.865 58.121 59.018 -0.053 0.000 1.470 95 C CB -0.931 26.763 27.740 -0.077 0.000 1.806 95 C HN 0.788 nan 8.230 nan 0.000 0.468 96 D N 0.663 121.042 120.400 -0.033 0.000 2.325 96 D HA 0.093 4.734 4.640 0.001 0.000 0.225 96 D C 0.256 176.546 176.300 -0.017 0.000 1.096 96 D CA 0.254 54.239 54.000 -0.025 0.000 0.844 96 D CB -0.083 40.707 40.800 -0.016 0.000 0.925 96 D HN 0.727 nan 8.370 nan 0.000 0.513 97 N N -1.224 117.464 118.700 -0.020 0.000 2.732 97 N HA 0.163 4.904 4.740 0.001 0.000 0.259 97 N C 0.233 175.732 175.510 -0.018 0.000 1.402 97 N CA -0.975 52.072 53.050 -0.006 0.000 0.829 97 N CB 0.938 39.434 38.487 0.014 0.000 1.495 97 N HN -0.132 nan 8.380 nan 0.000 0.511 98 L N 0.382 121.605 121.223 0.001 0.000 2.012 98 L HA 0.069 4.410 4.340 0.001 0.000 0.210 98 L C 1.844 178.706 176.870 -0.013 0.000 1.073 98 L CA 1.551 56.389 54.840 -0.004 0.000 0.748 98 L CB -0.931 41.148 42.059 0.033 0.000 0.891 98 L HN 0.757 nan 8.230 nan 0.000 0.431 99 L N -1.469 119.756 121.223 0.003 0.000 1.990 99 L HA -0.277 4.063 4.340 0.001 0.000 0.213 99 L C 2.447 179.306 176.870 -0.017 0.000 1.072 99 L CA 2.359 57.194 54.840 -0.008 0.000 0.755 99 L CB -0.632 41.428 42.059 0.002 0.000 0.889 99 L HN 0.398 nan 8.230 nan 0.000 0.432 100 T N -1.540 113.005 114.554 -0.016 0.000 2.915 100 T HA -0.147 4.203 4.350 0.001 0.000 0.269 100 T C 1.647 176.324 174.700 -0.039 0.000 1.071 100 T CA 1.772 63.860 62.100 -0.020 0.000 1.132 100 T CB -0.161 68.697 68.868 -0.016 0.000 0.878 100 T HN 0.510 nan 8.240 nan 0.000 0.479 101 T N 0.862 115.375 114.554 -0.068 0.000 2.942 101 T HA 0.021 4.372 4.350 0.001 0.000 0.265 101 T C 1.954 176.604 174.700 -0.084 0.000 1.062 101 T CA 0.705 62.725 62.100 -0.133 0.000 1.139 101 T CB -0.215 68.500 68.868 -0.256 0.000 0.883 101 T HN 0.175 nan 8.240 nan 0.000 0.468 102 V N 0.778 120.673 119.914 -0.033 0.000 2.427 102 V HA -0.167 3.953 4.120 0.001 0.000 0.248 102 V C 2.693 178.803 176.094 0.027 0.000 1.051 102 V CA 1.267 63.576 62.300 0.015 0.000 1.048 102 V CB -0.575 31.234 31.823 -0.024 0.000 0.666 102 V HN 0.586 nan 8.190 nan 0.000 0.456 103 C N -0.575 118.734 119.300 0.014 0.000 2.435 103 C HA -0.069 4.392 4.460 0.001 0.000 0.279 103 C C 2.623 177.654 174.990 0.068 0.000 1.321 103 C CA 0.969 60.009 59.018 0.036 0.000 1.752 103 C CB -0.964 26.789 27.740 0.023 0.000 1.959 103 C HN 0.642 nan 8.230 nan 0.000 0.500 104 L N 0.815 122.063 121.223 0.041 0.000 2.044 104 L HA -0.103 4.237 4.340 0.001 0.000 0.205 104 L C 2.547 179.497 176.870 0.134 0.000 1.075 104 L CA 2.073 56.937 54.840 0.041 0.000 0.747 104 L CB -0.775 41.273 42.059 -0.019 0.000 0.903 104 L HN 0.222 nan 8.230 nan 0.000 0.435 105 T N -0.601 114.031 114.554 0.130 0.000 2.788 105 T HA -0.064 4.286 4.350 0.001 0.000 0.268 105 T C 1.238 176.061 174.700 0.205 0.000 1.044 105 T CA 1.257 63.468 62.100 0.186 0.000 1.139 105 T CB -0.539 68.451 68.868 0.203 0.000 0.867 105 T HN 0.554 nan 8.240 nan 0.000 0.454 106 G N 0.742 109.628 108.800 0.143 0.000 3.959 106 G HA2 0.324 4.284 3.960 0.001 0.000 0.298 106 G HA3 0.324 4.284 3.960 0.001 0.000 0.298 106 G C 0.793 175.704 174.900 0.017 0.000 1.211 106 G CA -0.440 44.690 45.100 0.049 0.000 1.001 106 G HN 0.610 nan 8.290 nan 0.000 0.561 107 Y N -0.690 119.597 120.300 -0.021 0.000 2.315 107 Y HA -0.163 4.388 4.550 0.001 0.000 0.288 107 Y C 2.166 178.022 175.900 -0.072 0.000 1.154 107 Y CA 1.233 59.307 58.100 -0.043 0.000 1.229 107 Y CB -0.331 38.106 38.460 -0.038 0.000 0.980 107 Y HN 0.364 nan 8.280 nan 0.000 0.540 108 Q N 0.736 120.108 119.800 -0.714 0.000 2.297 108 Q HA -0.016 4.324 4.340 0.001 0.000 0.204 108 Q C 1.053 176.874 176.000 -0.298 0.000 0.962 108 Q CA 1.226 56.705 55.803 -0.541 0.000 0.879 108 Q CB -0.003 28.366 28.738 -0.615 0.000 0.947 108 Q HN 0.600 nan 8.270 nan 0.000 0.462 109 K N -0.125 120.155 120.400 -0.200 0.000 2.455 109 K HA 0.170 4.490 4.320 0.001 0.000 0.206 109 K C -0.669 175.936 176.600 0.008 0.000 1.027 109 K CA -0.275 55.975 56.287 -0.061 0.000 1.113 109 K CB 0.693 33.196 32.500 0.004 0.000 0.850 109 K HN -0.033 nan 8.250 nan 0.000 0.503 110 L N 1.286 122.417 121.223 -0.153 0.000 2.305 110 L HA 0.359 4.699 4.340 0.001 0.000 0.281 110 L C -1.037 175.648 176.870 -0.307 0.000 1.085 110 L CA -0.089 54.706 54.840 -0.075 0.000 0.813 110 L CB 0.208 42.252 42.059 -0.025 0.000 1.157 110 L HN -0.053 nan 8.230 nan 0.000 0.436 111 F N 5.686 125.689 119.950 0.088 0.000 2.499 111 F HA 0.503 5.031 4.527 0.001 0.000 0.333 111 F C -0.131 175.683 175.800 0.023 0.000 1.138 111 F CA -0.552 57.514 58.000 0.110 0.000 0.945 111 F CB 1.131 40.259 39.000 0.214 0.000 1.181 111 F HN 0.180 nan 8.300 nan 0.000 0.435 112 I N 3.896 124.488 120.570 0.036 0.000 2.354 112 I HA 0.325 4.495 4.170 0.001 0.000 0.292 112 I C -1.057 174.878 176.117 -0.303 0.000 0.989 112 I CA -0.564 60.715 61.300 -0.035 0.000 1.188 112 I CB 1.214 39.226 38.000 0.021 0.000 1.342 112 I HN 0.413 nan 8.210 nan 0.000 0.457 113 F N 6.943 126.882 119.950 -0.019 0.000 2.363 113 F HA 0.396 4.924 4.527 0.001 0.000 0.366 113 F C -2.221 173.532 175.800 -0.078 0.000 1.083 113 F CA -2.398 55.534 58.000 -0.113 0.000 1.176 113 F CB 0.601 39.439 39.000 -0.270 0.000 1.432 113 F HN 0.193 nan 8.300 nan 0.000 0.482 114 P HA -0.026 nan 4.420 nan 0.000 0.266 114 P C -0.532 176.756 177.300 -0.021 0.000 1.195 114 P CA 0.131 63.265 63.100 0.058 0.000 0.768 114 P CB 0.545 32.301 31.700 0.094 0.000 0.838 115 N N 3.431 122.127 118.700 -0.006 0.000 2.542 115 N HA 0.488 5.228 4.740 0.001 0.000 0.288 115 N C -1.308 174.203 175.510 0.001 0.000 1.115 115 N CA -0.363 52.665 53.050 -0.036 0.000 0.924 115 N CB 0.855 39.315 38.487 -0.044 0.000 1.526 115 N HN 0.405 nan 8.380 nan 0.000 0.515 116 M N 0.882 120.483 119.600 0.003 0.000 3.069 116 M HA 0.356 4.837 4.480 0.001 0.000 0.274 116 M C -1.640 174.688 176.300 0.046 0.000 1.146 116 M CA -1.003 54.328 55.300 0.052 0.000 0.807 116 M CB 1.204 33.876 32.600 0.120 0.000 1.621 116 M HN 0.194 nan 8.290 nan 0.000 0.521 117 N N 0.860 119.602 118.700 0.069 0.000 2.479 117 N HA 0.084 4.824 4.740 0.001 0.000 0.257 117 N C 0.487 176.056 175.510 0.098 0.000 1.232 117 N CA 0.002 53.091 53.050 0.065 0.000 0.920 117 N CB 1.222 39.750 38.487 0.067 0.000 1.105 117 N HN 0.793 nan 8.380 nan 0.000 0.444 118 I N 3.819 124.436 120.570 0.080 0.000 2.248 118 I HA -0.239 3.931 4.170 0.001 0.000 0.248 118 I C 2.546 178.769 176.117 0.176 0.000 1.107 118 I CA 1.506 62.882 61.300 0.125 0.000 1.373 118 I CB -0.355 37.691 38.000 0.077 0.000 1.055 118 I HN 0.690 nan 8.210 nan 0.000 0.418 119 R N -0.226 120.345 120.500 0.118 0.000 2.096 119 R HA -0.148 4.192 4.340 0.001 0.000 0.235 119 R C 2.195 178.560 176.300 0.108 0.000 1.127 119 R CA 1.719 57.878 56.100 0.098 0.000 0.968 119 R CB -0.222 30.119 30.300 0.068 0.000 0.861 119 R HN 0.362 nan 8.270 nan 0.000 0.440 120 M N -0.844 118.836 119.600 0.133 0.000 2.175 120 M HA -0.176 4.305 4.480 0.001 0.000 0.264 120 M C 2.013 178.414 176.300 0.169 0.000 1.063 120 M CA 1.318 56.698 55.300 0.133 0.000 1.119 120 M CB -0.416 32.268 32.600 0.139 0.000 1.377 120 M HN 0.376 nan 8.290 nan 0.000 0.415 121 W N 1.062 122.368 121.300 0.011 0.000 2.392 121 W HA -0.111 4.549 4.660 0.001 0.000 0.279 121 W C 1.578 178.091 176.519 -0.010 0.000 1.225 121 W CA 1.459 58.806 57.345 0.003 0.000 1.233 121 W CB -0.158 29.304 29.460 0.003 0.000 1.122 121 W HN 0.247 nan 8.180 nan 0.000 0.561 122 G N 0.707 109.501 108.800 -0.010 0.000 2.920 122 G HA2 -0.174 3.786 3.960 0.001 0.000 0.208 122 G HA3 -0.174 3.786 3.960 0.001 0.000 0.208 122 G C 0.550 175.347 174.900 -0.171 0.000 1.159 122 G CA -0.358 44.666 45.100 -0.127 0.000 0.784 122 G HN 0.093 nan 8.290 nan 0.000 0.535 123 N N 1.109 119.723 118.700 -0.144 0.000 2.447 123 N HA 0.058 4.798 4.740 0.001 0.000 0.263 123 N C -1.451 173.891 175.510 -0.281 0.000 1.226 123 N CA -1.121 51.840 53.050 -0.148 0.000 0.906 123 N CB 1.887 40.362 38.487 -0.019 0.000 1.060 123 N HN -0.099 nan 8.380 nan 0.000 0.468 124 P HA -0.096 nan 4.420 nan 0.000 0.215 124 P C 0.805 177.801 177.300 -0.507 0.000 1.153 124 P CA 1.496 64.258 63.100 -0.564 0.000 0.853 124 P CB 0.012 31.223 31.700 -0.816 0.000 0.788 125 F N -1.373 118.529 119.950 -0.079 0.000 2.186 125 F HA -0.074 4.454 4.527 0.001 0.000 0.299 125 F C 2.237 177.987 175.800 -0.083 0.000 1.090 125 F CA 0.330 58.289 58.000 -0.068 0.000 1.307 125 F CB -1.318 37.654 39.000 -0.047 0.000 1.019 125 F HN -0.141 nan 8.300 nan 0.000 0.489 126 L N 0.293 121.530 121.223 0.024 0.000 2.005 126 L HA -0.177 4.164 4.340 0.001 0.000 0.207 126 L C 2.424 179.204 176.870 -0.149 0.000 1.072 126 L CA 1.820 56.632 54.840 -0.047 0.000 0.744 126 L CB -0.956 41.054 42.059 -0.081 0.000 0.895 126 L HN 0.004 nan 8.230 nan 0.000 0.433 127 Q N 0.228 119.872 119.800 -0.260 0.000 2.096 127 Q HA -0.286 4.055 4.340 0.001 0.000 0.204 127 Q C 2.345 178.239 176.000 -0.177 0.000 0.982 127 Q CA 2.053 57.673 55.803 -0.304 0.000 0.850 127 Q CB -0.453 28.074 28.738 -0.353 0.000 0.901 127 Q HN 0.617 nan 8.270 nan 0.000 0.422 128 K N 0.624 120.946 120.400 -0.130 0.000 2.097 128 K HA -0.112 4.209 4.320 0.001 0.000 0.206 128 K C 1.595 178.169 176.600 -0.044 0.000 1.049 128 K CA 1.430 57.673 56.287 -0.073 0.000 0.933 128 K CB -0.016 32.462 32.500 -0.038 0.000 0.717 128 K HN 0.249 nan 8.250 nan 0.000 0.442 129 N N 0.068 118.748 118.700 -0.032 0.000 2.270 129 N HA -0.059 4.682 4.740 0.001 0.000 0.181 129 N C 1.727 177.223 175.510 -0.024 0.000 1.016 129 N CA 0.914 53.954 53.050 -0.016 0.000 0.870 129 N CB 0.019 38.507 38.487 0.002 0.000 0.979 129 N HN 0.141 nan 8.380 nan 0.000 0.431 130 I N 1.149 121.689 120.570 -0.050 0.000 2.315 130 I HA -0.231 3.939 4.170 0.001 0.000 0.248 130 I C 1.424 177.527 176.117 -0.024 0.000 1.117 130 I CA 1.043 62.322 61.300 -0.034 0.000 1.404 130 I CB -0.181 37.773 38.000 -0.077 0.000 1.071 130 I HN 0.119 nan 8.210 nan 0.000 0.419 131 D N 0.677 121.051 120.400 -0.043 0.000 2.117 131 D HA -0.170 4.470 4.640 0.001 0.000 0.197 131 D C 2.019 178.308 176.300 -0.018 0.000 0.987 131 D CA 1.042 55.024 54.000 -0.030 0.000 0.829 131 D CB -0.331 40.443 40.800 -0.042 0.000 0.961 131 D HN 0.149 nan 8.370 nan 0.000 0.460 132 L N 0.724 121.935 121.223 -0.019 0.000 2.042 132 L HA -0.132 4.208 4.340 0.001 0.000 0.210 132 L C 2.185 179.049 176.870 -0.009 0.000 1.076 132 L CA 1.376 56.207 54.840 -0.015 0.000 0.749 132 L CB -0.558 41.492 42.059 -0.016 0.000 0.893 132 L HN 0.021 nan 8.230 nan 0.000 0.432 133 L N -0.936 120.285 121.223 -0.003 0.000 2.017 133 L HA -0.235 4.105 4.340 0.001 0.000 0.208 133 L C 2.591 179.467 176.870 0.009 0.000 1.073 133 L CA 1.516 56.359 54.840 0.006 0.000 0.745 133 L CB -0.556 41.511 42.059 0.014 0.000 0.894 133 L HN 0.220 nan 8.230 nan 0.000 0.432 134 K N 0.233 120.640 120.400 0.011 0.000 2.057 134 K HA -0.140 4.181 4.320 0.001 0.000 0.207 134 K C 1.482 178.086 176.600 0.006 0.000 1.049 134 K CA 1.584 57.879 56.287 0.014 0.000 0.931 134 K CB -0.296 32.218 32.500 0.022 0.000 0.714 134 K HN 0.426 nan 8.250 nan 0.000 0.440 135 N N 0.940 119.641 118.700 0.002 0.000 2.575 135 N HA -0.032 4.709 4.740 0.001 0.000 0.192 135 N C 0.176 175.687 175.510 0.002 0.000 1.200 135 N CA -0.001 53.049 53.050 -0.000 0.000 0.897 135 N CB 0.153 38.637 38.487 -0.005 0.000 0.990 135 N HN 0.166 nan 8.380 nan 0.000 0.449 136 N N 0.633 119.338 118.700 0.008 0.000 2.377 136 N HA 0.032 4.772 4.740 0.001 0.000 0.259 136 N C -0.963 174.573 175.510 0.044 0.000 1.332 136 N CA 0.108 53.171 53.050 0.022 0.000 0.877 136 N CB 0.963 39.457 38.487 0.011 0.000 1.299 136 N HN -0.003 nan 8.380 nan 0.000 0.501 137 D N -0.366 120.042 120.400 0.013 0.000 3.068 137 D HA -0.127 4.513 4.640 0.001 0.000 0.218 137 D C -0.669 175.598 176.300 -0.055 0.000 1.145 137 D CA 0.666 54.655 54.000 -0.019 0.000 0.896 137 D CB -0.984 39.811 40.800 -0.008 0.000 1.105 137 D HN 0.040 nan 8.370 nan 0.000 0.423 138 V N 0.449 120.344 119.914 -0.032 0.000 2.370 138 V HA 0.269 4.390 4.120 0.001 0.000 0.279 138 V C 0.553 176.603 176.094 -0.074 0.000 1.029 138 V CA -0.648 61.614 62.300 -0.064 0.000 0.870 138 V CB 1.683 33.506 31.823 -0.000 0.000 0.984 138 V HN -0.047 nan 8.190 nan 0.000 0.451 139 K N 4.044 124.336 120.400 -0.180 0.000 2.378 139 K HA 0.360 4.680 4.320 0.001 0.000 0.288 139 K C -0.616 176.105 176.600 0.202 0.000 1.057 139 K CA 0.133 56.401 56.287 -0.032 0.000 0.971 139 K CB 0.804 33.096 32.500 -0.346 0.000 0.975 139 K HN 0.455 nan 8.250 nan 0.000 0.475 140 V N 5.051 125.119 119.914 0.255 0.000 2.326 140 V HA 0.145 4.266 4.120 0.001 0.000 0.281 140 V C -0.713 175.384 176.094 0.005 0.000 1.015 140 V CA -1.105 61.260 62.300 0.109 0.000 0.823 140 V CB 0.215 32.089 31.823 0.085 0.000 1.009 140 V HN 0.633 nan 8.190 nan 0.000 0.436 141 Y N 3.745 123.651 120.300 -0.657 0.000 2.497 141 Y HA 0.201 4.751 4.550 0.001 0.000 0.334 141 Y C 0.972 176.619 175.900 -0.421 0.000 1.199 141 Y CA 0.373 57.822 58.100 -1.086 0.000 1.425 141 Y CB 0.920 38.417 38.460 -1.606 0.000 1.291 141 Y HN 0.618 nan 8.280 nan 0.000 0.562 142 S N 8.694 123.991 115.700 -0.673 0.000 2.448 142 S HA 0.229 4.699 4.470 0.001 0.000 0.279 142 S C -2.513 171.805 174.600 -0.470 0.000 1.195 142 S CA -1.151 56.816 58.200 -0.389 0.000 1.051 142 S CB 0.445 63.470 63.200 -0.291 0.000 0.948 142 S HN 0.526 nan 8.310 nan 0.000 0.493 143 P HA -0.012 nan 4.420 nan 0.000 0.260 143 P C -0.518 176.666 177.300 -0.193 0.000 1.172 143 P CA 0.108 63.052 63.100 -0.260 0.000 0.760 143 P CB 0.275 31.539 31.700 -0.727 0.000 0.773 144 D N 2.852 123.249 120.400 -0.005 0.000 2.424 144 D HA 0.157 4.798 4.640 0.001 0.000 0.244 144 D C 0.123 176.373 176.300 -0.082 0.000 1.134 144 D CA 0.619 54.609 54.000 -0.018 0.000 0.881 144 D CB 0.300 41.146 40.800 0.077 0.000 1.191 144 D HN 0.176 nan 8.370 nan 0.000 0.445 145 M N 2.289 121.843 119.600 -0.076 0.000 2.181 145 M HA 0.290 4.771 4.480 0.001 0.000 0.323 145 M C -1.514 174.762 176.300 -0.039 0.000 1.004 145 M CA -0.369 54.887 55.300 -0.074 0.000 0.941 145 M CB 0.854 33.411 32.600 -0.072 0.000 1.579 145 M HN 0.149 nan 8.290 nan 0.000 0.427 146 N N 2.617 121.298 118.700 -0.033 0.000 2.578 146 N HA 0.268 5.008 4.740 0.001 0.000 0.282 146 N C -1.341 174.160 175.510 -0.015 0.000 1.119 146 N CA -1.010 52.029 53.050 -0.019 0.000 0.948 146 N CB 1.521 39.999 38.487 -0.015 0.000 1.546 146 N HN 0.400 nan 8.380 nan 0.000 0.525 159 N N 1.579 120.274 118.700 -0.009 0.000 2.380 159 N HA 0.570 5.311 4.740 0.001 0.000 0.290 159 N C -0.913 174.567 175.510 -0.051 0.000 1.236 159 N CA -0.825 52.214 53.050 -0.018 0.000 0.780 159 N CB 1.811 40.293 38.487 -0.008 0.000 1.438 159 N HN 0.455 nan 8.380 nan 0.000 0.491 160 I N -1.563 118.960 120.570 -0.079 0.000 2.440 160 I HA 0.684 4.854 4.170 0.001 0.000 0.294 160 I C -0.374 175.697 176.117 -0.077 0.000 0.995 160 I CA -0.334 60.888 61.300 -0.129 0.000 1.306 160 I CB 1.295 39.145 38.000 -0.250 0.000 1.407 160 I HN 0.559 nan 8.210 nan 0.000 0.501 161 T N 3.365 117.882 114.554 -0.062 0.000 2.930 161 T HA 0.502 4.853 4.350 0.001 0.000 0.290 161 T C 0.045 174.738 174.700 -0.011 0.000 1.052 161 T CA -1.136 60.948 62.100 -0.027 0.000 1.017 161 T CB 1.610 70.470 68.868 -0.014 0.000 1.137 161 T HN 0.586 nan 8.240 nan 0.000 0.511 162 M N 1.690 121.294 119.600 0.007 0.000 2.248 162 M HA 0.249 4.730 4.480 0.001 0.000 0.337 162 M C -2.174 174.150 176.300 0.039 0.000 1.121 162 M CA -1.683 53.632 55.300 0.024 0.000 1.155 162 M CB -0.270 32.377 32.600 0.077 0.000 1.514 162 M HN 0.487 nan 8.290 nan 0.000 0.452 163 P HA -0.031 nan 4.420 nan 0.000 0.262 163 P C -0.288 177.011 177.300 -0.003 0.000 1.182 163 P CA 0.154 63.211 63.100 -0.072 0.000 0.761 163 P CB 0.183 31.657 31.700 -0.377 0.000 0.795 164 N N 3.991 122.681 118.700 -0.017 0.000 2.475 164 N HA -0.021 4.720 4.740 0.001 0.000 0.267 164 N C 1.275 176.737 175.510 -0.080 0.000 1.169 164 N CA -0.130 52.890 53.050 -0.050 0.000 0.947 164 N CB 0.410 38.889 38.487 -0.013 0.000 1.061 164 N HN 0.351 nan 8.380 nan 0.000 0.466 165 I N 3.351 123.830 120.570 -0.152 0.000 2.381 165 I HA -0.258 3.912 4.170 0.001 0.000 0.255 165 I C 1.827 177.876 176.117 -0.113 0.000 1.140 165 I CA 1.635 62.843 61.300 -0.155 0.000 1.404 165 I CB -0.353 37.519 38.000 -0.214 0.000 1.075 165 I HN 0.749 nan 8.210 nan 0.000 0.433 166 E N 0.708 120.864 120.200 -0.075 0.000 2.072 166 E HA -0.230 4.121 4.350 0.001 0.000 0.191 166 E C 1.790 178.390 176.600 0.001 0.000 0.985 166 E CA 1.435 57.810 56.400 -0.041 0.000 0.801 166 E CB -0.149 29.543 29.700 -0.013 0.000 0.750 166 E HN 0.660 nan 8.360 nan 0.000 0.452 167 N N 0.062 118.784 118.700 0.036 0.000 2.331 167 N HA -0.117 4.624 4.740 0.001 0.000 0.180 167 N C 1.947 177.544 175.510 0.144 0.000 1.019 167 N CA 0.654 53.788 53.050 0.141 0.000 0.881 167 N CB 0.209 38.831 38.487 0.225 0.000 0.972 167 N HN 0.022 nan 8.380 nan 0.000 0.435 168 V N 1.023 120.921 119.914 -0.027 0.000 2.358 168 V HA -0.149 3.971 4.120 0.001 0.000 0.246 168 V C 1.954 178.081 176.094 0.054 0.000 1.047 168 V CA 1.324 63.588 62.300 -0.061 0.000 1.035 168 V CB -0.268 31.297 31.823 -0.430 0.000 0.658 168 V HN 0.158 nan 8.190 nan 0.000 0.452 169 L N 0.924 122.121 121.223 -0.043 0.000 2.017 169 L HA -0.165 4.175 4.340 0.001 0.000 0.208 169 L C 2.263 179.111 176.870 -0.037 0.000 1.073 169 L CA 2.460 57.241 54.840 -0.099 0.000 0.745 169 L CB -1.577 40.363 42.059 -0.198 0.000 0.894 169 L HN 0.466 nan 8.230 nan 0.000 0.432 170 N N -1.401 117.331 118.700 0.053 0.000 2.025 170 N HA -0.275 4.465 4.740 0.001 0.000 0.194 170 N C 1.889 177.501 175.510 0.171 0.000 1.044 170 N CA 1.380 54.490 53.050 0.101 0.000 0.851 170 N CB -0.347 38.230 38.487 0.151 0.000 1.036 170 N HN 0.163 nan 8.380 nan 0.000 0.422 171 F N 1.757 121.796 119.950 0.148 0.000 2.120 171 F HA -0.185 4.343 4.527 0.001 0.000 0.300 171 F C 2.014 177.917 175.800 0.172 0.000 1.095 171 F CA 1.106 59.240 58.000 0.223 0.000 1.249 171 F CB -0.243 38.984 39.000 0.379 0.000 0.995 171 F HN -0.179 nan 8.300 nan 0.000 0.480 172 V N -0.324 119.615 119.914 0.041 0.000 2.535 172 V HA -0.198 3.922 4.120 0.001 0.000 0.246 172 V C 2.185 178.128 176.094 -0.252 0.000 1.045 172 V CA 0.945 62.980 62.300 -0.441 0.000 1.058 172 V CB -0.375 31.092 31.823 -0.593 0.000 0.689 172 V HN 0.241 nan 8.190 nan 0.000 0.461 173 L N -0.233 120.881 121.223 -0.182 0.000 2.418 173 L HA 0.154 4.495 4.340 0.001 0.000 0.218 173 L C 0.924 177.775 176.870 -0.031 0.000 1.125 173 L CA 0.786 55.520 54.840 -0.176 0.000 0.835 173 L CB -1.369 40.471 42.059 -0.365 0.000 0.953 173 L HN 0.398 nan 8.230 nan 0.000 0.454 174 N N 0.000 118.698 118.700 -0.003 0.000 1.763 174 N HA 0.000 4.740 4.740 0.001 0.000 0.220 174 N CA 0.000 53.066 53.050 0.026 0.000 0.885 174 N CB 0.000 38.507 38.487 0.033 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667