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_A 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 0.000 176.120 176.300 -0.300 0.000 1.140 1 M CA 0.000 55.142 55.300 -0.263 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.080 0.000 1.302 2 Y N 0.509 120.706 120.300 -0.171 0.000 2.511 2 Y HA 0.496 5.067 4.550 0.034 0.000 0.279 2 Y C 1.408 177.475 175.900 0.279 0.000 1.157 2 Y CA 0.938 59.042 58.100 0.006 0.000 1.300 2 Y CB 0.267 38.646 38.460 -0.135 0.000 1.052 2 Y HN 0.918 nan 8.280 nan 0.000 0.529 3 G N 0.203 109.247 108.800 0.407 0.000 2.423 3 G HA2 -0.113 3.865 3.960 0.030 0.000 0.684 3 G HA3 -0.113 3.865 3.960 0.030 0.000 0.684 3 G C -1.181 174.016 174.900 0.495 0.000 1.309 3 G CA -1.369 43.971 45.100 0.400 0.000 0.950 3 G HN 0.017 nan 8.290 nan 0.000 0.587 4 K N -0.385 120.207 120.400 0.319 0.000 2.451 4 K HA 0.348 4.686 4.320 0.030 0.000 0.280 4 K C 0.131 176.982 176.600 0.418 0.000 1.020 4 K CA 0.118 56.572 56.287 0.279 0.000 1.008 4 K CB 1.026 33.541 32.500 0.025 0.000 0.917 4 K HN 0.547 nan 8.250 nan 0.000 0.478 5 L N 4.465 125.895 121.223 0.346 0.000 2.362 5 L HA 0.437 4.795 4.340 0.030 0.000 0.275 5 L C -1.571 175.388 176.870 0.149 0.000 0.998 5 L CA -1.204 53.727 54.840 0.153 0.000 0.820 5 L CB 1.236 43.014 42.059 -0.468 0.000 1.270 5 L HN 0.483 nan 8.230 nan 0.000 0.415 6 L N 5.941 127.141 121.223 -0.038 0.000 2.322 6 L HA 0.594 4.951 4.340 0.030 0.000 0.281 6 L C -1.022 175.750 176.870 -0.162 0.000 1.014 6 L CA -0.072 54.621 54.840 -0.245 0.000 0.815 6 L CB 1.516 43.146 42.059 -0.715 0.000 1.247 6 L HN 0.507 nan 8.230 nan 0.000 0.421 7 I N 4.733 125.209 120.570 -0.157 0.000 2.321 7 I HA 0.283 4.471 4.170 0.030 0.000 0.291 7 I C -0.725 175.260 176.117 -0.220 0.000 0.998 7 I CA -0.400 60.788 61.300 -0.188 0.000 1.227 7 I CB 1.244 39.106 38.000 -0.229 0.000 1.368 7 I HN 0.564 nan 8.210 nan 0.000 0.466 8 C N 6.602 125.796 119.300 -0.178 0.000 2.225 8 C HA 0.654 5.132 4.460 0.030 0.000 0.323 8 C C 0.784 175.650 174.990 -0.206 0.000 1.164 8 C CA -0.583 58.330 59.018 -0.175 0.000 1.565 8 C CB -0.285 27.404 27.740 -0.086 0.000 2.124 8 C HN 0.792 nan 8.230 nan 0.000 0.461 9 A N 3.654 126.272 122.820 -0.338 0.000 2.301 9 A HA 0.784 5.121 4.320 0.030 0.000 0.312 9 A C 0.428 177.953 177.584 -0.098 0.000 1.182 9 A CA -0.153 51.720 52.037 -0.274 0.000 0.826 9 A CB 0.559 19.289 19.000 -0.450 0.000 1.134 9 A HN 0.849 nan 8.150 nan 0.000 0.501 10 T N -1.344 113.164 114.554 -0.077 0.000 2.927 10 T HA 0.638 5.005 4.350 0.030 0.000 0.286 10 T C 0.414 175.029 174.700 -0.142 0.000 1.040 10 T CA -0.063 62.003 62.100 -0.056 0.000 1.010 10 T CB 1.457 70.297 68.868 -0.047 0.000 1.177 10 T HN 1.454 nan 8.240 nan 0.000 0.546 11 A N 1.475 124.190 122.820 -0.176 0.000 3.004 11 A HA 0.435 4.773 4.320 0.030 0.000 0.254 11 A C 0.836 178.101 177.584 -0.532 0.000 1.857 11 A CA -0.235 51.540 52.037 -0.438 0.000 1.460 11 A CB -1.674 17.231 19.000 -0.158 0.000 0.963 11 A HN 0.896 nan 8.150 nan 0.000 0.624 12 S N 0.008 115.430 115.700 -0.464 0.000 2.565 12 S HA 0.400 4.888 4.470 0.030 0.000 0.290 12 S C 1.095 175.487 174.600 -0.347 0.000 1.150 12 S CA -0.612 57.418 58.200 -0.282 0.000 1.058 12 S CB 0.587 63.698 63.200 -0.149 0.000 1.032 12 S HN 0.599 nan 8.310 nan 0.000 0.510 13 I N 4.773 125.291 120.570 -0.086 0.000 2.315 13 I HA -0.145 4.043 4.170 0.030 0.000 0.251 13 I C 1.381 177.527 176.117 0.048 0.000 1.125 13 I CA 1.822 63.184 61.300 0.104 0.000 1.392 13 I CB -0.737 37.360 38.000 0.162 0.000 1.065 13 I HN 0.817 nan 8.210 nan 0.000 0.424 14 N N -0.768 117.926 118.700 -0.010 0.000 2.571 14 N HA -0.063 4.695 4.740 0.030 0.000 0.189 14 N C 1.719 177.222 175.510 -0.012 0.000 1.154 14 N CA 0.583 53.636 53.050 0.006 0.000 0.907 14 N CB -0.030 38.455 38.487 -0.004 0.000 0.977 14 N HN 0.320 nan 8.380 nan 0.000 0.449 15 V N 1.453 121.329 119.914 -0.063 0.000 2.913 15 V HA -0.105 4.033 4.120 0.030 0.000 0.260 15 V C 1.595 177.713 176.094 0.041 0.000 1.098 15 V CA 0.997 63.278 62.300 -0.032 0.000 1.121 15 V CB -0.531 31.248 31.823 -0.075 0.000 0.714 15 V HN 0.433 nan 8.190 nan 0.000 0.487 16 I N -2.087 118.517 120.570 0.057 0.000 3.001 16 I HA -0.056 4.132 4.170 0.030 0.000 0.268 16 I C 1.385 177.514 176.117 0.020 0.000 1.267 16 I CA 1.781 63.119 61.300 0.063 0.000 1.472 16 I CB -0.631 37.426 38.000 0.095 0.000 1.089 16 I HN 0.324 nan 8.210 nan 0.000 0.468 17 N N 0.351 119.079 118.700 0.046 0.000 2.204 17 N HA 0.185 4.943 4.740 0.030 0.000 0.219 17 N C 1.386 176.946 175.510 0.084 0.000 1.151 17 N CA -0.183 52.907 53.050 0.067 0.000 0.867 17 N CB 0.551 39.166 38.487 0.213 0.000 1.043 17 N HN 0.184 nan 8.380 nan 0.000 0.516 18 I N 2.564 123.161 120.570 0.044 0.000 2.423 18 I HA -0.283 3.905 4.170 0.030 0.000 0.254 18 I C 2.021 178.134 176.117 -0.007 0.000 1.151 18 I CA 1.244 62.576 61.300 0.054 0.000 1.421 18 I CB -0.263 37.741 38.000 0.007 0.000 1.079 18 I HN 0.295 nan 8.210 nan 0.000 0.431 19 N N -0.376 118.196 118.700 -0.214 0.000 2.223 19 N HA -0.281 4.477 4.740 0.030 0.000 0.185 19 N C 1.676 176.953 175.510 -0.388 0.000 1.016 19 N CA 1.713 54.473 53.050 -0.483 0.000 0.863 19 N CB -0.932 37.029 38.487 -0.877 0.000 0.983 19 N HN 0.463 nan 8.380 nan 0.000 0.429 20 H N 0.034 119.009 119.070 -0.158 0.000 2.353 20 H HA -0.052 4.521 4.556 0.029 0.000 0.300 20 H C 1.567 176.794 175.328 -0.169 0.000 1.090 20 H CA 1.201 57.145 56.048 -0.175 0.000 1.327 20 H CB -0.554 29.078 29.762 -0.217 0.000 1.383 20 H HN 0.333 nan 8.280 nan 0.000 0.508 21 Y N 0.633 120.921 120.300 -0.020 0.000 2.200 21 Y HA -0.135 4.433 4.550 0.030 0.000 0.290 21 Y C 2.783 178.650 175.900 -0.055 0.000 1.137 21 Y CA 0.701 58.758 58.100 -0.071 0.000 1.163 21 Y CB -0.467 37.907 38.460 -0.143 0.000 0.988 21 Y HN 0.059 nan 8.280 nan 0.000 0.518 22 I N -0.986 119.641 120.570 0.095 0.000 2.076 22 I HA -0.328 3.860 4.170 0.030 0.000 0.237 22 I C 2.525 178.708 176.117 0.111 0.000 1.059 22 I CA 1.677 63.021 61.300 0.074 0.000 1.317 22 I CB -0.885 37.146 38.000 0.051 0.000 1.037 22 I HN 0.107 nan 8.210 nan 0.000 0.398 23 V N 0.735 120.713 119.914 0.107 0.000 2.392 23 V HA -0.320 3.818 4.120 0.030 0.000 0.249 23 V C 2.422 178.591 176.094 0.125 0.000 1.059 23 V CA 2.522 64.912 62.300 0.150 0.000 1.051 23 V CB -0.318 31.607 31.823 0.170 0.000 0.658 23 V HN 0.470 nan 8.190 nan 0.000 0.455 24 E N 0.043 120.299 120.200 0.094 0.000 2.047 24 E HA -0.137 4.231 4.350 0.030 0.000 0.191 24 E C 2.002 178.723 176.600 0.201 0.000 0.987 24 E CA 1.867 58.328 56.400 0.101 0.000 0.799 24 E CB -0.421 29.282 29.700 0.005 0.000 0.752 24 E HN 0.674 nan 8.360 nan 0.000 0.449 25 L N 0.452 121.786 121.223 0.185 0.000 2.275 25 L HA -0.079 4.279 4.340 0.030 0.000 0.215 25 L C 2.192 179.286 176.870 0.374 0.000 1.119 25 L CA 0.755 55.768 54.840 0.289 0.000 0.790 25 L CB -0.300 41.840 42.059 0.135 0.000 0.919 25 L HN 0.049 nan 8.230 nan 0.000 0.443 26 K N 0.270 120.816 120.400 0.244 0.000 2.442 26 K HA -0.168 4.170 4.320 0.030 0.000 0.198 26 K C 1.745 178.447 176.600 0.171 0.000 1.044 26 K CA 1.001 57.411 56.287 0.205 0.000 0.948 26 K CB 0.002 32.593 32.500 0.152 0.000 0.762 26 K HN 0.549 nan 8.250 nan 0.000 0.472 27 Q N -1.088 118.813 119.800 0.169 0.000 2.398 27 Q HA -0.045 4.313 4.340 0.030 0.000 0.204 27 Q C 0.766 176.655 176.000 -0.185 0.000 0.932 27 Q CA 0.750 56.541 55.803 -0.020 0.000 0.916 27 Q CB 0.246 28.921 28.738 -0.105 0.000 1.024 27 Q HN 0.473 nan 8.270 nan 0.000 0.504 28 H N -1.933 117.161 119.070 0.040 0.000 2.885 28 H HA 0.199 4.774 4.556 0.032 0.000 0.260 28 H C -0.613 174.501 175.328 -0.356 0.000 0.985 28 H CA 0.063 56.019 56.048 -0.153 0.000 1.210 28 H CB 0.652 30.247 29.762 -0.278 0.000 1.466 28 H HN -0.035 nan 8.280 nan 0.000 0.493 29 F N 0.675 120.747 119.950 0.204 0.000 2.520 29 F HA 0.229 4.774 4.527 0.029 0.000 0.322 29 F C 0.778 176.651 175.800 0.121 0.000 1.103 29 F CA -1.209 56.891 58.000 0.168 0.000 0.926 29 F CB 1.678 40.750 39.000 0.121 0.000 1.154 29 F HN -0.129 nan 8.300 nan 0.000 0.453 30 D N 0.820 121.377 120.400 0.261 0.000 2.157 30 D HA -0.181 4.476 4.640 0.030 0.000 0.191 30 D C 0.153 176.551 176.300 0.163 0.000 1.004 30 D CA 1.796 55.894 54.000 0.163 0.000 0.854 30 D CB 0.197 41.080 40.800 0.138 0.000 0.936 30 D HN 0.609 nan 8.370 nan 0.000 0.446 31 E N -1.347 118.980 120.200 0.210 0.000 2.383 31 E HA 0.462 4.830 4.350 0.030 0.000 0.275 31 E C -1.567 175.155 176.600 0.203 0.000 0.918 31 E CA -0.625 55.879 56.400 0.173 0.000 0.764 31 E CB 3.622 33.399 29.700 0.128 0.000 1.252 31 E HN -0.183 nan 8.360 nan 0.000 0.449 32 V N 3.005 123.013 119.914 0.158 0.000 2.462 32 V HA 0.430 4.567 4.120 0.030 0.000 0.288 32 V C -1.549 174.608 176.094 0.104 0.000 1.020 32 V CA -0.329 62.040 62.300 0.114 0.000 0.857 32 V CB 0.921 32.796 31.823 0.086 0.000 1.013 32 V HN 0.681 nan 8.190 nan 0.000 0.431 33 N N 5.230 124.012 118.700 0.137 0.000 2.483 33 N HA 0.768 5.526 4.740 0.030 0.000 0.285 33 N C -1.036 174.491 175.510 0.029 0.000 1.210 33 N CA -0.723 52.389 53.050 0.103 0.000 0.931 33 N CB 2.586 41.228 38.487 0.257 0.000 1.220 33 N HN 0.702 nan 8.380 nan 0.000 0.542 34 I N 0.656 121.222 120.570 -0.006 0.000 2.865 34 I HA 0.498 4.686 4.170 0.030 0.000 0.302 34 I C -1.837 174.265 176.117 -0.025 0.000 1.140 34 I CA -0.775 60.467 61.300 -0.097 0.000 1.021 34 I CB 2.091 39.980 38.000 -0.184 0.000 1.233 34 I HN 0.391 nan 8.210 nan 0.000 0.427 35 L N 6.385 127.508 121.223 -0.167 0.000 2.470 35 L HA 0.569 4.927 4.340 0.030 0.000 0.268 35 L C -1.747 174.992 176.870 -0.218 0.000 0.964 35 L CA -0.359 54.474 54.840 -0.012 0.000 0.839 35 L CB 1.673 43.772 42.059 0.067 0.000 1.276 35 L HN 0.518 nan 8.230 nan 0.000 0.403 36 F N 1.431 121.409 119.950 0.046 0.000 2.483 36 F HA 0.515 5.060 4.527 0.031 0.000 0.329 36 F C 0.734 176.545 175.800 0.017 0.000 1.064 36 F CA -0.411 57.599 58.000 0.017 0.000 0.986 36 F CB 2.132 41.142 39.000 0.016 0.000 1.218 36 F HN 0.473 nan 8.300 nan 0.000 0.484 37 S N 1.099 116.924 115.700 0.209 0.000 2.586 37 S HA 0.340 4.828 4.470 0.030 0.000 0.274 37 S C -2.190 172.488 174.600 0.130 0.000 1.281 37 S CA -1.143 57.128 58.200 0.119 0.000 1.035 37 S CB 1.574 64.814 63.200 0.067 0.000 0.962 37 S HN 0.340 nan 8.310 nan 0.000 0.512 38 P HA -0.107 nan 4.420 nan 0.000 0.216 38 P C 1.438 178.792 177.300 0.090 0.000 1.157 38 P CA 1.511 64.660 63.100 0.082 0.000 0.880 38 P CB -0.101 31.636 31.700 0.062 0.000 0.791 39 S N -0.558 115.201 115.700 0.098 0.000 2.423 39 S HA -0.120 4.368 4.470 0.030 0.000 0.231 39 S C 1.962 176.684 174.600 0.203 0.000 1.014 39 S CA 1.510 59.794 58.200 0.140 0.000 0.965 39 S CB -1.019 62.260 63.200 0.132 0.000 0.785 39 S HN 0.324 nan 8.310 nan 0.000 0.495 40 S N 1.765 117.540 115.700 0.124 0.000 2.474 40 S HA 0.004 4.492 4.470 0.030 0.000 0.235 40 S C 1.347 176.037 174.600 0.151 0.000 0.997 40 S CA 0.595 58.846 58.200 0.086 0.000 0.949 40 S CB -0.371 62.896 63.200 0.111 0.000 0.766 40 S HN 0.457 nan 8.310 nan 0.000 0.517 41 K N 1.392 121.850 120.400 0.095 0.000 2.504 41 K HA 0.109 4.447 4.320 0.030 0.000 0.195 41 K C 1.093 177.735 176.600 0.070 0.000 1.036 41 K CA 0.822 57.115 56.287 0.010 0.000 0.984 41 K CB -0.319 32.174 32.500 -0.013 0.000 0.788 41 K HN 0.566 nan 8.250 nan 0.000 0.488 42 N N -0.468 118.343 118.700 0.185 0.000 2.398 42 N HA 0.025 4.783 4.740 0.030 0.000 0.188 42 N C 0.491 175.991 175.510 -0.017 0.000 1.122 42 N CA 0.214 53.304 53.050 0.067 0.000 0.866 42 N CB 0.249 38.746 38.487 0.017 0.000 0.970 42 N HN 0.062 nan 8.380 nan 0.000 0.462 43 F N 0.654 120.585 119.950 -0.032 0.000 2.602 43 F HA 0.367 4.913 4.527 0.032 0.000 0.284 43 F C 0.860 176.633 175.800 -0.045 0.000 1.111 43 F CA -0.195 57.790 58.000 -0.025 0.000 1.405 43 F CB 0.398 39.396 39.000 -0.004 0.000 1.121 43 F HN -0.120 nan 8.300 nan 0.000 0.603 44 I N -3.758 116.877 120.570 0.110 0.000 3.195 44 I HA 0.427 4.615 4.170 0.030 0.000 0.313 44 I C -0.824 175.243 176.117 -0.084 0.000 1.237 44 I CA -1.200 60.098 61.300 -0.004 0.000 0.963 44 I CB 1.787 39.768 38.000 -0.032 0.000 1.278 44 I HN -0.290 nan 8.210 nan 0.000 0.460 45 N N 2.209 120.860 118.700 -0.082 0.000 2.469 45 N HA 0.115 4.873 4.740 0.030 0.000 0.239 45 N C 0.904 176.323 175.510 -0.152 0.000 1.053 45 N CA 0.349 53.344 53.050 -0.092 0.000 0.937 45 N CB 1.201 39.663 38.487 -0.042 0.000 1.163 45 N HN 0.889 nan 8.380 nan 0.000 0.509 46 T N -0.046 114.342 114.554 -0.277 0.000 2.881 46 T HA -0.114 4.254 4.350 0.030 0.000 0.270 46 T C 1.049 175.671 174.700 -0.130 0.000 1.068 46 T CA 0.969 62.818 62.100 -0.420 0.000 1.131 46 T CB 0.065 68.539 68.868 -0.655 0.000 0.871 46 T HN 0.336 nan 8.240 nan 0.000 0.479 47 D N 0.919 121.280 120.400 -0.064 0.000 2.218 47 D HA -0.036 4.621 4.640 0.030 0.000 0.204 47 D C 2.138 178.460 176.300 0.037 0.000 0.976 47 D CA 0.640 54.639 54.000 -0.001 0.000 0.853 47 D CB -0.068 40.729 40.800 -0.005 0.000 0.939 47 D HN 0.323 nan 8.370 nan 0.000 0.481 48 V N 1.414 121.355 119.914 0.046 0.000 2.490 48 V HA -0.205 3.933 4.120 0.030 0.000 0.250 48 V C 2.360 178.594 176.094 0.234 0.000 1.061 48 V CA 0.814 63.184 62.300 0.116 0.000 1.064 48 V CB -0.229 31.667 31.823 0.123 0.000 0.670 48 V HN 0.258 nan 8.190 nan 0.000 0.461 49 L N -0.101 121.256 121.223 0.223 0.000 2.353 49 L HA -0.140 4.218 4.340 0.030 0.000 0.220 49 L C 2.239 179.270 176.870 0.269 0.000 1.133 49 L CA 1.654 56.690 54.840 0.327 0.000 0.798 49 L CB -1.390 40.864 42.059 0.324 0.000 0.922 49 L HN 0.419 nan 8.230 nan 0.000 0.445 50 K N -0.311 120.178 120.400 0.149 0.000 2.280 50 K HA -0.096 4.242 4.320 0.030 0.000 0.202 50 K C 1.927 178.537 176.600 0.017 0.000 1.047 50 K CA 0.672 57.001 56.287 0.070 0.000 0.942 50 K CB -0.000 32.517 32.500 0.030 0.000 0.739 50 K HN 0.319 nan 8.250 nan 0.000 0.457 51 L N -0.678 120.530 121.223 -0.025 0.000 2.492 51 L HA -0.014 4.344 4.340 0.030 0.000 0.223 51 L C 1.185 177.761 176.870 -0.490 0.000 1.132 51 L CA 0.700 55.361 54.840 -0.299 0.000 0.850 51 L CB -0.004 41.763 42.059 -0.487 0.000 0.966 51 L HN 0.102 nan 8.230 nan 0.000 0.454 52 F N -2.233 117.730 119.950 0.022 0.000 2.667 52 F HA 0.164 4.710 4.527 0.031 0.000 0.288 52 F C 1.364 177.183 175.800 0.031 0.000 1.086 52 F CA -0.690 57.326 58.000 0.027 0.000 1.297 52 F CB -0.270 38.747 39.000 0.028 0.000 1.059 52 F HN -0.135 nan 8.300 nan 0.000 0.624 53 C N 1.655 121.087 119.300 0.220 0.000 2.443 53 C HA 0.126 4.604 4.460 0.030 0.000 0.369 53 C C 1.766 176.797 174.990 0.068 0.000 1.241 53 C CA -0.697 58.397 59.018 0.128 0.000 2.413 53 C CB 0.858 28.660 27.740 0.103 0.000 2.451 53 C HN 0.445 nan 8.230 nan 0.000 0.595 54 D N 0.620 121.053 120.400 0.055 0.000 2.149 54 D HA -0.015 4.642 4.640 0.030 0.000 0.201 54 D C -0.064 176.227 176.300 -0.015 0.000 0.972 54 D CA 1.539 55.556 54.000 0.030 0.000 0.835 54 D CB 0.122 40.953 40.800 0.051 0.000 0.966 54 D HN 0.631 nan 8.370 nan 0.000 0.476 55 N N -0.577 118.089 118.700 -0.056 0.000 2.308 55 N HA 0.365 5.123 4.740 0.030 0.000 0.283 55 N C -1.661 173.685 175.510 -0.274 0.000 1.105 55 N CA -0.623 52.314 53.050 -0.189 0.000 0.840 55 N CB 2.551 40.857 38.487 -0.302 0.000 1.633 55 N HN -0.115 nan 8.380 nan 0.000 0.476 56 L N 1.951 123.018 121.223 -0.260 0.000 2.325 56 L HA 0.537 4.895 4.340 0.030 0.000 0.281 56 L C -1.710 175.034 176.870 -0.210 0.000 1.004 56 L CA -0.569 54.182 54.840 -0.150 0.000 0.823 56 L CB 0.373 42.449 42.059 0.029 0.000 1.236 56 L HN 0.557 nan 8.230 nan 0.000 0.415 57 Y N 3.558 123.922 120.300 0.106 0.000 2.425 57 Y HA 0.399 4.966 4.550 0.029 0.000 0.347 57 Y C -0.084 175.881 175.900 0.110 0.000 0.976 57 Y CA -0.397 57.759 58.100 0.094 0.000 1.190 57 Y CB 0.969 39.474 38.460 0.075 0.000 1.136 57 Y HN 0.543 nan 8.280 nan 0.000 0.517 58 D N 3.684 124.213 120.400 0.215 0.000 2.453 58 D HA 0.063 4.721 4.640 0.030 0.000 0.238 58 D C 0.706 177.088 176.300 0.136 0.000 1.088 58 D CA -0.561 53.535 54.000 0.160 0.000 0.854 58 D CB 0.932 41.797 40.800 0.109 0.000 1.076 58 D HN 0.782 nan 8.370 nan 0.000 0.533 59 E N 3.334 123.610 120.200 0.127 0.000 2.418 59 E HA -0.079 4.288 4.350 0.030 0.000 0.197 59 E C 1.222 177.867 176.600 0.074 0.000 1.026 59 E CA 0.517 56.975 56.400 0.097 0.000 0.862 59 E CB 0.181 29.932 29.700 0.084 0.000 0.799 59 E HN 0.507 nan 8.360 nan 0.000 0.518 60 I N 1.210 121.821 120.570 0.069 0.000 2.400 60 I HA -0.139 4.049 4.170 0.030 0.000 0.248 60 I C 2.690 178.836 176.117 0.048 0.000 1.109 60 I CA 0.796 62.127 61.300 0.051 0.000 1.425 60 I CB -0.124 37.902 38.000 0.043 0.000 1.094 60 I HN 0.049 nan 8.210 nan 0.000 0.425 61 K N 0.421 120.853 120.400 0.054 0.000 2.097 61 K HA -0.187 4.151 4.320 0.030 0.000 0.205 61 K C 0.181 176.812 176.600 0.053 0.000 1.050 61 K CA 1.376 57.692 56.287 0.049 0.000 0.938 61 K CB 0.221 32.751 32.500 0.051 0.000 0.718 61 K HN 0.079 nan 8.250 nan 0.000 0.442 62 D N -0.516 119.924 120.400 0.067 0.000 2.346 62 D HA 0.208 4.866 4.640 0.030 0.000 0.255 62 D C -2.363 173.979 176.300 0.070 0.000 1.276 62 D CA -2.249 51.791 54.000 0.068 0.000 0.941 62 D CB 1.823 42.672 40.800 0.081 0.000 1.199 62 D HN -0.123 nan 8.370 nan 0.000 0.537 63 P HA 0.022 nan 4.420 nan 0.000 0.230 63 P C 0.592 177.925 177.300 0.056 0.000 1.158 63 P CA 0.437 63.568 63.100 0.052 0.000 0.769 63 P CB 0.342 32.066 31.700 0.041 0.000 0.807 64 L N -1.306 119.951 121.223 0.057 0.000 3.062 64 L HA 0.210 4.568 4.340 0.030 0.000 0.255 64 L C 0.251 177.161 176.870 0.065 0.000 1.274 64 L CA -0.842 54.033 54.840 0.058 0.000 1.047 64 L CB -1.047 41.040 42.059 0.046 0.000 1.402 64 L HN 0.016 nan 8.230 nan 0.000 0.550 65 L N 1.583 122.853 121.223 0.078 0.000 2.490 65 L HA 0.076 4.434 4.340 0.030 0.000 0.274 65 L C 0.971 177.880 176.870 0.065 0.000 1.201 65 L CA 0.501 55.389 54.840 0.079 0.000 0.869 65 L CB 0.067 42.185 42.059 0.098 0.000 1.123 65 L HN 0.211 nan 8.230 nan 0.000 0.484 66 N N 2.351 121.062 118.700 0.019 0.000 2.448 66 N HA -0.025 4.733 4.740 0.030 0.000 0.250 66 N C 1.047 176.489 175.510 -0.112 0.000 1.136 66 N CA -0.058 52.957 53.050 -0.059 0.000 0.953 66 N CB 0.318 38.761 38.487 -0.072 0.000 1.251 66 N HN 0.698 nan 8.380 nan 0.000 0.502 67 H N 2.733 121.778 119.070 -0.041 0.000 2.456 67 H HA -0.017 4.557 4.556 0.030 0.000 0.296 67 H C 1.615 176.917 175.328 -0.044 0.000 1.079 67 H CA 1.167 57.178 56.048 -0.062 0.000 1.322 67 H CB 0.023 29.761 29.762 -0.040 0.000 1.388 67 H HN 0.493 nan 8.280 nan 0.000 0.538 68 I N 1.011 121.266 120.570 -0.524 0.000 2.202 68 I HA -0.236 3.952 4.170 0.030 0.000 0.242 68 I C 1.913 177.958 176.117 -0.119 0.000 1.091 68 I CA 1.570 62.713 61.300 -0.261 0.000 1.368 68 I CB -0.388 37.435 38.000 -0.294 0.000 1.058 68 I HN 0.400 nan 8.210 nan 0.000 0.410 69 N N 0.894 119.521 118.700 -0.121 0.000 2.188 69 N HA -0.122 4.636 4.740 0.030 0.000 0.184 69 N C 1.990 177.483 175.510 -0.027 0.000 1.018 69 N CA 0.977 53.993 53.050 -0.056 0.000 0.858 69 N CB -0.032 38.429 38.487 -0.042 0.000 0.989 69 N HN 0.271 nan 8.380 nan 0.000 0.426 70 I N 0.632 121.162 120.570 -0.067 0.000 2.208 70 I HA -0.247 3.941 4.170 0.030 0.000 0.245 70 I C 2.052 178.232 176.117 0.104 0.000 1.097 70 I CA 0.997 62.252 61.300 -0.075 0.000 1.363 70 I CB -0.244 37.566 38.000 -0.315 0.000 1.051 70 I HN 0.007 nan 8.210 nan 0.000 0.413 71 V N 0.705 120.644 119.914 0.043 0.000 2.358 71 V HA -0.242 3.896 4.120 0.030 0.000 0.246 71 V C 2.273 178.415 176.094 0.080 0.000 1.047 71 V CA 1.822 64.165 62.300 0.072 0.000 1.035 71 V CB -0.637 31.212 31.823 0.044 0.000 0.658 71 V HN 0.443 nan 8.190 nan 0.000 0.452 72 E N 0.063 120.284 120.200 0.036 0.000 2.204 72 E HA -0.194 4.173 4.350 0.030 0.000 0.194 72 E C 1.913 178.518 176.600 0.008 0.000 0.989 72 E CA 0.947 57.355 56.400 0.013 0.000 0.824 72 E CB -0.280 29.416 29.700 -0.007 0.000 0.756 72 E HN 0.658 nan 8.360 nan 0.000 0.477 73 N N 0.169 118.874 118.700 0.008 0.000 2.515 73 N HA -0.074 4.684 4.740 0.030 0.000 0.185 73 N C -0.450 174.874 175.510 -0.311 0.000 1.109 73 N CA 0.146 53.123 53.050 -0.121 0.000 0.903 73 N CB 0.252 38.657 38.487 -0.138 0.000 0.969 73 N HN 0.131 nan 8.380 nan 0.000 0.450 74 H N -1.042 118.055 119.070 0.045 0.000 2.690 74 H HA 0.253 4.827 4.556 0.031 0.000 0.368 74 H C -0.084 175.255 175.328 0.018 0.000 1.150 74 H CA -0.629 55.459 56.048 0.068 0.000 1.174 74 H CB 1.871 31.682 29.762 0.081 0.000 1.684 74 H HN -0.010 nan 8.280 nan 0.000 0.538 75 E N 1.055 121.328 120.200 0.123 0.000 2.307 75 E HA 0.056 4.424 4.350 0.030 0.000 0.195 75 E C -0.611 175.754 176.600 -0.392 0.000 0.975 75 E CA 0.455 56.745 56.400 -0.184 0.000 0.878 75 E CB 0.592 30.118 29.700 -0.289 0.000 0.845 75 E HN 0.420 nan 8.360 nan 0.000 0.488 76 Y N -0.158 120.245 120.300 0.172 0.000 2.442 76 Y HA 0.487 5.053 4.550 0.027 0.000 0.344 76 Y C -0.369 175.586 175.900 0.091 0.000 0.976 76 Y CA -0.854 57.329 58.100 0.139 0.000 1.040 76 Y CB 1.487 39.903 38.460 -0.073 0.000 1.228 76 Y HN -0.187 nan 8.280 nan 0.000 0.451 77 I N 4.875 125.634 120.570 0.315 0.000 2.439 77 I HA 0.314 4.502 4.170 0.030 0.000 0.283 77 I C -1.455 174.812 176.117 0.251 0.000 1.023 77 I CA -0.658 60.739 61.300 0.162 0.000 1.100 77 I CB 1.261 39.315 38.000 0.089 0.000 1.238 77 I HN 0.328 nan 8.210 nan 0.000 0.445 78 L N 6.887 128.195 121.223 0.141 0.000 2.317 78 L HA 0.479 4.837 4.340 0.030 0.000 0.281 78 L C -0.113 176.822 176.870 0.107 0.000 1.024 78 L CA -0.662 54.306 54.840 0.213 0.000 0.810 78 L CB 1.764 43.900 42.059 0.129 0.000 1.240 78 L HN 0.294 nan 8.230 nan 0.000 0.427 79 V N 5.747 125.761 119.914 0.167 0.000 2.294 79 V HA 0.654 4.792 4.120 0.030 0.000 0.272 79 V C -1.206 174.941 176.094 0.088 0.000 1.027 79 V CA -0.384 61.956 62.300 0.067 0.000 0.823 79 V CB 0.997 32.858 31.823 0.063 0.000 1.030 79 V HN 0.632 nan 8.190 nan 0.000 0.457 80 L N 9.394 130.579 121.223 -0.062 0.000 2.482 80 L HA 0.791 5.149 4.340 0.030 0.000 0.269 80 L C -2.763 173.939 176.870 -0.280 0.000 0.967 80 L CA -1.395 53.328 54.840 -0.195 0.000 0.851 80 L CB 2.536 44.346 42.059 -0.416 0.000 1.242 80 L HN 0.410 nan 8.230 nan 0.000 0.404 81 P HA 0.486 nan 4.420 nan 0.000 0.276 81 P C -1.399 175.856 177.300 -0.074 0.000 1.244 81 P CA -0.480 62.527 63.100 -0.155 0.000 0.801 81 P CB 1.169 32.781 31.700 -0.146 0.000 1.006 82 A N 1.492 124.305 122.820 -0.012 0.000 2.258 82 A HA 0.549 4.887 4.320 0.030 0.000 0.316 82 A C 0.339 177.939 177.584 0.026 0.000 1.279 82 A CA -0.341 51.707 52.037 0.019 0.000 0.876 82 A CB -0.046 18.992 19.000 0.064 0.000 1.170 82 A HN 0.543 nan 8.150 nan 0.000 0.520 83 S N 1.996 117.704 115.700 0.014 0.000 2.603 83 S HA 0.508 4.996 4.470 0.030 0.000 0.268 83 S C 1.339 175.977 174.600 0.064 0.000 1.317 83 S CA -0.079 58.138 58.200 0.028 0.000 1.012 83 S CB 1.346 64.549 63.200 0.005 0.000 0.926 83 S HN 1.521 nan 8.310 nan 0.000 0.539 84 A N 1.812 124.683 122.820 0.085 0.000 1.908 84 A HA -0.188 4.150 4.320 0.030 0.000 0.218 84 A C 2.176 179.800 177.584 0.066 0.000 1.181 84 A CA 1.776 53.872 52.037 0.098 0.000 0.627 84 A CB -1.388 17.676 19.000 0.107 0.000 0.818 84 A HN 0.992 nan 8.150 nan 0.000 0.445 85 N N -0.843 117.889 118.700 0.052 0.000 2.043 85 N HA -0.170 4.588 4.740 0.030 0.000 0.193 85 N C 1.664 177.192 175.510 0.029 0.000 1.037 85 N CA 2.160 55.233 53.050 0.038 0.000 0.851 85 N CB -0.215 38.293 38.487 0.034 0.000 1.027 85 N HN 0.409 nan 8.380 nan 0.000 0.422 86 T N 1.418 115.989 114.554 0.028 0.000 2.821 86 T HA 0.026 4.394 4.350 0.030 0.000 0.267 86 T C 2.034 176.749 174.700 0.026 0.000 1.046 86 T CA 0.624 62.737 62.100 0.021 0.000 1.139 86 T CB -0.027 68.851 68.868 0.015 0.000 0.871 86 T HN 0.222 nan 8.240 nan 0.000 0.454 87 I N 1.610 122.204 120.570 0.040 0.000 2.127 87 I HA -0.238 3.950 4.170 0.030 0.000 0.241 87 I C 2.228 178.363 176.117 0.030 0.000 1.075 87 I CA 1.515 62.842 61.300 0.045 0.000 1.334 87 I CB -0.452 37.592 38.000 0.072 0.000 1.040 87 I HN 0.334 nan 8.210 nan 0.000 0.405 88 N N 0.346 119.065 118.700 0.030 0.000 2.223 88 N HA -0.172 4.586 4.740 0.030 0.000 0.185 88 N C 1.770 177.284 175.510 0.007 0.000 1.016 88 N CA 0.858 53.920 53.050 0.021 0.000 0.863 88 N CB 0.011 38.515 38.487 0.028 0.000 0.983 88 N HN 0.328 nan 8.380 nan 0.000 0.429 89 K N 0.853 121.257 120.400 0.006 0.000 2.025 89 K HA -0.023 4.315 4.320 0.030 0.000 0.207 89 K C 1.946 178.540 176.600 -0.009 0.000 1.049 89 K CA 0.877 57.162 56.287 -0.004 0.000 0.933 89 K CB -0.058 32.441 32.500 -0.003 0.000 0.714 89 K HN 0.166 nan 8.250 nan 0.000 0.438 90 I N 1.104 121.673 120.570 -0.002 0.000 2.226 90 I HA -0.285 3.903 4.170 0.030 0.000 0.245 90 I C 2.485 178.594 176.117 -0.014 0.000 1.100 90 I CA 1.148 62.445 61.300 -0.004 0.000 1.374 90 I CB -0.434 37.572 38.000 0.011 0.000 1.057 90 I HN 0.152 nan 8.210 nan 0.000 0.413 91 A N 0.804 123.619 122.820 -0.008 0.000 1.978 91 A HA -0.221 4.117 4.320 0.030 0.000 0.220 91 A C 1.785 179.353 177.584 -0.026 0.000 1.170 91 A CA 2.166 54.194 52.037 -0.014 0.000 0.636 91 A CB -0.811 18.186 19.000 -0.005 0.000 0.810 91 A HN 0.514 nan 8.150 nan 0.000 0.448 92 N N -1.434 117.252 118.700 -0.024 0.000 2.270 92 N HA 0.343 5.101 4.740 0.030 0.000 0.198 92 N C 0.878 176.364 175.510 -0.041 0.000 1.117 92 N CA 0.727 53.758 53.050 -0.031 0.000 0.845 92 N CB 0.495 38.966 38.487 -0.026 0.000 0.980 92 N HN 0.549 nan 8.380 nan 0.000 0.486 93 G N 0.814 109.586 108.800 -0.046 0.000 2.153 93 G HA2 -0.295 3.683 3.960 0.030 0.000 0.252 93 G HA3 -0.295 3.683 3.960 0.030 0.000 0.252 93 G C 0.021 174.893 174.900 -0.046 0.000 0.994 93 G CA -0.181 44.885 45.100 -0.056 0.000 0.698 93 G HN 0.320 nan 8.290 nan 0.000 0.521 94 I N 1.015 121.563 120.570 -0.036 0.000 2.452 94 I HA 0.303 4.491 4.170 0.030 0.000 0.287 94 I C 1.084 177.181 176.117 -0.034 0.000 1.079 94 I CA -0.165 61.116 61.300 -0.033 0.000 1.387 94 I CB 0.727 38.711 38.000 -0.025 0.000 1.404 94 I HN 0.372 nan 8.210 nan 0.000 0.522 95 C N 2.344 121.618 119.300 -0.043 0.000 3.335 95 C HA 0.353 4.831 4.460 0.030 0.000 0.217 95 C C 0.604 175.563 174.990 -0.051 0.000 1.330 95 C CA -0.865 58.121 59.018 -0.052 0.000 1.470 95 C CB -0.892 26.802 27.740 -0.077 0.000 1.806 95 C HN 0.787 nan 8.230 nan 0.000 0.468 96 D N 0.662 121.043 120.400 -0.033 0.000 2.342 96 D HA 0.102 4.760 4.640 0.030 0.000 0.221 96 D C 0.241 176.532 176.300 -0.016 0.000 1.101 96 D CA 0.236 54.221 54.000 -0.024 0.000 0.837 96 D CB -0.083 40.709 40.800 -0.015 0.000 0.938 96 D HN 0.730 nan 8.370 nan 0.000 0.508 97 N N -1.265 117.424 118.700 -0.019 0.000 2.732 97 N HA 0.163 4.921 4.740 0.030 0.000 0.259 97 N C 0.224 175.724 175.510 -0.016 0.000 1.402 97 N CA -0.972 52.075 53.050 -0.004 0.000 0.829 97 N CB 0.920 39.416 38.487 0.015 0.000 1.495 97 N HN -0.132 nan 8.380 nan 0.000 0.511 98 L N 0.361 121.585 121.223 0.003 0.000 2.012 98 L HA 0.080 4.438 4.340 0.030 0.000 0.210 98 L C 1.843 178.707 176.870 -0.010 0.000 1.073 98 L CA 1.546 56.385 54.840 -0.001 0.000 0.748 98 L CB -0.927 41.154 42.059 0.037 0.000 0.891 98 L HN 0.756 nan 8.230 nan 0.000 0.431 99 L N -1.476 119.750 121.223 0.006 0.000 1.990 99 L HA -0.274 4.084 4.340 0.030 0.000 0.213 99 L C 2.444 179.305 176.870 -0.016 0.000 1.072 99 L CA 2.350 57.186 54.840 -0.006 0.000 0.755 99 L CB -0.624 41.437 42.059 0.004 0.000 0.889 99 L HN 0.400 nan 8.230 nan 0.000 0.432 100 T N -1.527 113.018 114.554 -0.015 0.000 2.915 100 T HA -0.146 4.222 4.350 0.030 0.000 0.269 100 T C 1.650 176.327 174.700 -0.039 0.000 1.071 100 T CA 1.775 63.863 62.100 -0.019 0.000 1.132 100 T CB -0.160 68.699 68.868 -0.016 0.000 0.878 100 T HN 0.511 nan 8.240 nan 0.000 0.479 101 T N 0.890 115.403 114.554 -0.068 0.000 2.904 101 T HA 0.018 4.386 4.350 0.030 0.000 0.267 101 T C 1.957 176.605 174.700 -0.086 0.000 1.059 101 T CA 0.723 62.742 62.100 -0.135 0.000 1.137 101 T CB -0.229 68.484 68.868 -0.259 0.000 0.879 101 T HN 0.176 nan 8.240 nan 0.000 0.467 102 V N 0.819 120.712 119.914 -0.034 0.000 2.427 102 V HA -0.170 3.968 4.120 0.030 0.000 0.248 102 V C 2.690 178.800 176.094 0.027 0.000 1.051 102 V CA 1.266 63.575 62.300 0.014 0.000 1.048 102 V CB -0.589 31.220 31.823 -0.023 0.000 0.666 102 V HN 0.591 nan 8.190 nan 0.000 0.456 103 C N -0.597 118.712 119.300 0.014 0.000 2.435 103 C HA -0.064 4.414 4.460 0.030 0.000 0.279 103 C C 2.617 177.648 174.990 0.068 0.000 1.321 103 C CA 0.931 59.971 59.018 0.037 0.000 1.752 103 C CB -0.959 26.795 27.740 0.024 0.000 1.959 103 C HN 0.640 nan 8.230 nan 0.000 0.500 104 L N 0.867 122.115 121.223 0.042 0.000 2.044 104 L HA -0.107 4.251 4.340 0.030 0.000 0.205 104 L C 2.563 179.515 176.870 0.138 0.000 1.075 104 L CA 2.096 56.962 54.840 0.043 0.000 0.747 104 L CB -0.814 41.235 42.059 -0.017 0.000 0.903 104 L HN 0.223 nan 8.230 nan 0.000 0.435 105 T N -0.566 114.067 114.554 0.131 0.000 2.746 105 T HA -0.083 4.285 4.350 0.030 0.000 0.267 105 T C 1.246 176.068 174.700 0.202 0.000 1.039 105 T CA 1.299 63.510 62.100 0.185 0.000 1.142 105 T CB -0.583 68.406 68.868 0.203 0.000 0.866 105 T HN 0.560 nan 8.240 nan 0.000 0.444 106 G N 0.717 109.600 108.800 0.139 0.000 3.959 106 G HA2 0.316 4.294 3.960 0.030 0.000 0.298 106 G HA3 0.316 4.294 3.960 0.030 0.000 0.298 106 G C 0.822 175.729 174.900 0.012 0.000 1.211 106 G CA -0.398 44.728 45.100 0.044 0.000 1.001 106 G HN 0.621 nan 8.290 nan 0.000 0.561 107 Y N -0.588 119.700 120.300 -0.020 0.000 2.298 107 Y HA -0.190 4.375 4.550 0.026 0.000 0.287 107 Y C 2.180 178.038 175.900 -0.070 0.000 1.164 107 Y CA 1.323 59.398 58.100 -0.042 0.000 1.229 107 Y CB -0.365 38.073 38.460 -0.037 0.000 0.977 107 Y HN 0.364 nan 8.280 nan 0.000 0.538 108 Q N 0.706 120.078 119.800 -0.714 0.000 2.297 108 Q HA -0.024 4.334 4.340 0.030 0.000 0.204 108 Q C 1.101 176.925 176.000 -0.295 0.000 0.962 108 Q CA 1.267 56.749 55.803 -0.536 0.000 0.879 108 Q CB -0.017 28.353 28.738 -0.613 0.000 0.947 108 Q HN 0.607 nan 8.270 nan 0.000 0.462 109 K N -0.184 120.096 120.400 -0.199 0.000 2.414 109 K HA 0.164 4.502 4.320 0.030 0.000 0.204 109 K C -0.625 175.979 176.600 0.008 0.000 1.026 109 K CA -0.285 55.965 56.287 -0.062 0.000 1.108 109 K CB 0.693 33.195 32.500 0.003 0.000 0.855 109 K HN -0.030 nan 8.250 nan 0.000 0.517 110 L N 1.289 122.425 121.223 -0.146 0.000 2.331 110 L HA 0.336 4.694 4.340 0.030 0.000 0.278 110 L C -1.006 175.682 176.870 -0.304 0.000 1.106 110 L CA -0.010 54.788 54.840 -0.071 0.000 0.824 110 L CB 0.180 42.225 42.059 -0.023 0.000 1.142 110 L HN -0.053 nan 8.230 nan 0.000 0.443 111 F N 5.694 125.701 119.950 0.094 0.000 2.539 111 F HA 0.492 5.035 4.527 0.028 0.000 0.328 111 F C -0.130 175.686 175.800 0.027 0.000 1.148 111 F CA -0.545 57.522 58.000 0.113 0.000 0.940 111 F CB 1.068 40.201 39.000 0.221 0.000 1.194 111 F HN 0.180 nan 8.300 nan 0.000 0.438 112 I N 3.909 124.498 120.570 0.033 0.000 2.336 112 I HA 0.318 4.506 4.170 0.030 0.000 0.292 112 I C -1.026 174.928 176.117 -0.273 0.000 0.991 112 I CA -0.543 60.741 61.300 -0.027 0.000 1.227 112 I CB 1.144 39.156 38.000 0.020 0.000 1.366 112 I HN 0.410 nan 8.210 nan 0.000 0.466 113 F N 6.975 126.930 119.950 0.009 0.000 2.363 113 F HA 0.395 4.949 4.527 0.046 0.000 0.366 113 F C -2.226 173.529 175.800 -0.076 0.000 1.083 113 F CA -2.406 55.544 58.000 -0.083 0.000 1.176 113 F CB 0.598 39.470 39.000 -0.213 0.000 1.432 113 F HN 0.198 nan 8.300 nan 0.000 0.482 114 P HA -0.021 nan 4.420 nan 0.000 0.266 114 P C -0.539 176.740 177.300 -0.034 0.000 1.195 114 P CA 0.118 63.249 63.100 0.052 0.000 0.768 114 P CB 0.553 32.309 31.700 0.095 0.000 0.838 115 N N 3.455 122.145 118.700 -0.016 0.000 2.542 115 N HA 0.491 5.249 4.740 0.030 0.000 0.288 115 N C -1.308 174.198 175.510 -0.006 0.000 1.115 115 N CA -0.373 52.648 53.050 -0.048 0.000 0.924 115 N CB 0.869 39.323 38.487 -0.054 0.000 1.526 115 N HN 0.406 nan 8.380 nan 0.000 0.515 116 M N 0.901 120.498 119.600 -0.005 0.000 3.069 116 M HA 0.358 4.856 4.480 0.030 0.000 0.274 116 M C -1.651 174.674 176.300 0.042 0.000 1.146 116 M CA -1.003 54.325 55.300 0.048 0.000 0.807 116 M CB 1.216 33.886 32.600 0.117 0.000 1.621 116 M HN 0.199 nan 8.290 nan 0.000 0.521 117 N N 0.854 119.594 118.700 0.067 0.000 2.479 117 N HA 0.085 4.843 4.740 0.030 0.000 0.257 117 N C 0.478 176.046 175.510 0.097 0.000 1.232 117 N CA 0.000 53.088 53.050 0.063 0.000 0.920 117 N CB 1.226 39.753 38.487 0.066 0.000 1.105 117 N HN 0.793 nan 8.380 nan 0.000 0.444 118 I N 3.777 124.394 120.570 0.078 0.000 2.248 118 I HA -0.232 3.956 4.170 0.030 0.000 0.248 118 I C 2.538 178.760 176.117 0.175 0.000 1.107 118 I CA 1.486 62.860 61.300 0.123 0.000 1.373 118 I CB -0.349 37.698 38.000 0.077 0.000 1.055 118 I HN 0.687 nan 8.210 nan 0.000 0.418 119 R N -0.236 120.335 120.500 0.118 0.000 2.115 119 R HA -0.138 4.220 4.340 0.030 0.000 0.230 119 R C 2.189 178.555 176.300 0.110 0.000 1.111 119 R CA 1.657 57.817 56.100 0.099 0.000 0.976 119 R CB -0.214 30.128 30.300 0.069 0.000 0.870 119 R HN 0.357 nan 8.270 nan 0.000 0.445 120 M N -0.829 118.852 119.600 0.135 0.000 2.175 120 M HA -0.175 4.323 4.480 0.030 0.000 0.264 120 M C 2.009 178.414 176.300 0.174 0.000 1.063 120 M CA 1.320 56.701 55.300 0.136 0.000 1.119 120 M CB -0.419 32.265 32.600 0.140 0.000 1.377 120 M HN 0.376 nan 8.290 nan 0.000 0.415 121 W N 1.080 122.388 121.300 0.012 0.000 2.364 121 W HA -0.122 4.509 4.660 -0.048 0.000 0.281 121 W C 1.599 178.113 176.519 -0.009 0.000 1.219 121 W CA 1.471 58.818 57.345 0.004 0.000 1.220 121 W CB -0.166 29.297 29.460 0.005 0.000 1.127 121 W HN 0.250 nan 8.180 nan 0.000 0.556 122 G N 0.659 109.458 108.800 -0.002 0.000 2.920 122 G HA2 -0.180 3.798 3.960 0.030 0.000 0.208 122 G HA3 -0.180 3.798 3.960 0.030 0.000 0.208 122 G C 0.575 175.373 174.900 -0.170 0.000 1.159 122 G CA -0.343 44.683 45.100 -0.123 0.000 0.784 122 G HN 0.095 nan 8.290 nan 0.000 0.535 123 N N 1.118 119.734 118.700 -0.140 0.000 2.447 123 N HA 0.053 4.811 4.740 0.030 0.000 0.263 123 N C -1.444 173.897 175.510 -0.281 0.000 1.226 123 N CA -1.096 51.866 53.050 -0.147 0.000 0.906 123 N CB 1.869 40.346 38.487 -0.017 0.000 1.060 123 N HN -0.098 nan 8.380 nan 0.000 0.468 124 P HA -0.096 nan 4.420 nan 0.000 0.215 124 P C 0.810 177.801 177.300 -0.516 0.000 1.153 124 P CA 1.511 64.267 63.100 -0.574 0.000 0.853 124 P CB 0.008 31.206 31.700 -0.837 0.000 0.788 125 F N -1.387 118.516 119.950 -0.079 0.000 2.186 125 F HA -0.072 4.476 4.527 0.035 0.000 0.299 125 F C 2.231 177.980 175.800 -0.084 0.000 1.090 125 F CA 0.325 58.284 58.000 -0.069 0.000 1.307 125 F CB -1.318 37.654 39.000 -0.048 0.000 1.019 125 F HN -0.141 nan 8.300 nan 0.000 0.489 126 L N 0.289 121.525 121.223 0.023 0.000 2.005 126 L HA -0.170 4.188 4.340 0.030 0.000 0.207 126 L C 2.417 179.196 176.870 -0.151 0.000 1.072 126 L CA 1.815 56.626 54.840 -0.047 0.000 0.744 126 L CB -0.953 41.059 42.059 -0.079 0.000 0.895 126 L HN -0.000 nan 8.230 nan 0.000 0.433 127 Q N 0.222 119.865 119.800 -0.263 0.000 2.135 127 Q HA -0.282 4.076 4.340 0.030 0.000 0.204 127 Q C 2.340 178.231 176.000 -0.182 0.000 0.981 127 Q CA 2.012 57.630 55.803 -0.309 0.000 0.856 127 Q CB -0.436 28.087 28.738 -0.358 0.000 0.902 127 Q HN 0.616 nan 8.270 nan 0.000 0.425 128 K N 0.595 120.915 120.400 -0.133 0.000 2.097 128 K HA -0.101 4.237 4.320 0.030 0.000 0.206 128 K C 1.576 178.147 176.600 -0.047 0.000 1.049 128 K CA 1.364 57.605 56.287 -0.076 0.000 0.933 128 K CB 0.004 32.480 32.500 -0.040 0.000 0.717 128 K HN 0.248 nan 8.250 nan 0.000 0.442 129 N N 0.098 118.777 118.700 -0.035 0.000 2.216 129 N HA -0.056 4.702 4.740 0.030 0.000 0.183 129 N C 1.718 177.211 175.510 -0.029 0.000 1.017 129 N CA 0.921 53.959 53.050 -0.019 0.000 0.861 129 N CB 0.019 38.506 38.487 -0.000 0.000 0.986 129 N HN 0.132 nan 8.380 nan 0.000 0.428 130 I N 1.177 121.714 120.570 -0.056 0.000 2.286 130 I HA -0.233 3.955 4.170 0.030 0.000 0.248 130 I C 1.397 177.494 176.117 -0.032 0.000 1.115 130 I CA 1.042 62.317 61.300 -0.042 0.000 1.392 130 I CB -0.183 37.765 38.000 -0.087 0.000 1.065 130 I HN 0.126 nan 8.210 nan 0.000 0.418 131 D N 0.656 121.026 120.400 -0.050 0.000 2.117 131 D HA -0.163 4.495 4.640 0.030 0.000 0.198 131 D C 2.023 178.308 176.300 -0.024 0.000 0.982 131 D CA 1.010 54.988 54.000 -0.037 0.000 0.828 131 D CB -0.337 40.434 40.800 -0.048 0.000 0.967 131 D HN 0.147 nan 8.370 nan 0.000 0.464 132 L N 0.779 121.988 121.223 -0.024 0.000 2.042 132 L HA -0.140 4.218 4.340 0.030 0.000 0.210 132 L C 2.200 179.062 176.870 -0.013 0.000 1.076 132 L CA 1.397 56.226 54.840 -0.019 0.000 0.749 132 L CB -0.594 41.454 42.059 -0.019 0.000 0.893 132 L HN 0.019 nan 8.230 nan 0.000 0.432 133 L N -0.911 120.306 121.223 -0.009 0.000 2.017 133 L HA -0.246 4.112 4.340 0.030 0.000 0.208 133 L C 2.597 179.470 176.870 0.004 0.000 1.073 133 L CA 1.566 56.406 54.840 0.000 0.000 0.745 133 L CB -0.572 41.492 42.059 0.008 0.000 0.894 133 L HN 0.228 nan 8.230 nan 0.000 0.432 134 K N 0.205 120.607 120.400 0.004 0.000 2.057 134 K HA -0.141 4.197 4.320 0.030 0.000 0.207 134 K C 1.509 178.110 176.600 0.001 0.000 1.049 134 K CA 1.596 57.887 56.287 0.007 0.000 0.931 134 K CB -0.307 32.200 32.500 0.010 0.000 0.714 134 K HN 0.431 nan 8.250 nan 0.000 0.440 135 N N 0.926 119.624 118.700 -0.003 0.000 2.575 135 N HA -0.036 4.722 4.740 0.030 0.000 0.192 135 N C 0.223 175.732 175.510 -0.000 0.000 1.200 135 N CA 0.018 53.066 53.050 -0.004 0.000 0.897 135 N CB 0.146 38.628 38.487 -0.008 0.000 0.990 135 N HN 0.170 nan 8.380 nan 0.000 0.449 136 N N 0.613 119.316 118.700 0.005 0.000 2.377 136 N HA 0.032 4.790 4.740 0.030 0.000 0.259 136 N C -0.944 174.591 175.510 0.042 0.000 1.332 136 N CA 0.118 53.179 53.050 0.019 0.000 0.877 136 N CB 0.980 39.471 38.487 0.007 0.000 1.299 136 N HN -0.003 nan 8.380 nan 0.000 0.501 137 D N -0.417 119.991 120.400 0.013 0.000 3.090 137 D HA -0.127 4.531 4.640 0.030 0.000 0.215 137 D C -0.648 175.623 176.300 -0.049 0.000 1.140 137 D CA 0.657 54.648 54.000 -0.014 0.000 0.937 137 D CB -0.974 39.825 40.800 -0.002 0.000 1.108 137 D HN 0.037 nan 8.370 nan 0.000 0.420 138 V N 0.485 120.383 119.914 -0.027 0.000 2.383 138 V HA 0.265 4.403 4.120 0.030 0.000 0.275 138 V C 0.572 176.624 176.094 -0.070 0.000 1.036 138 V CA -0.606 61.659 62.300 -0.059 0.000 0.889 138 V CB 1.654 33.476 31.823 -0.001 0.000 0.985 138 V HN -0.045 nan 8.190 nan 0.000 0.459 139 K N 4.083 124.384 120.400 -0.167 0.000 2.378 139 K HA 0.364 4.701 4.320 0.030 0.000 0.288 139 K C -0.631 176.065 176.600 0.160 0.000 1.057 139 K CA 0.142 56.420 56.287 -0.014 0.000 0.971 139 K CB 0.792 33.143 32.500 -0.248 0.000 0.975 139 K HN 0.458 nan 8.250 nan 0.000 0.475 140 V N 4.987 125.007 119.914 0.177 0.000 2.350 140 V HA 0.157 4.295 4.120 0.030 0.000 0.285 140 V C -0.621 175.418 176.094 -0.092 0.000 1.014 140 V CA -1.116 61.209 62.300 0.043 0.000 0.831 140 V CB 0.368 32.220 31.823 0.049 0.000 1.000 140 V HN 0.631 nan 8.190 nan 0.000 0.433 141 Y N 3.506 123.430 120.300 -0.626 0.000 2.597 141 Y HA 0.134 4.719 4.550 0.058 0.000 0.336 141 Y C 0.958 176.636 175.900 -0.371 0.000 1.216 141 Y CA 0.600 58.119 58.100 -0.967 0.000 1.463 141 Y CB 0.897 38.617 38.460 -1.234 0.000 1.303 141 Y HN 0.620 nan 8.280 nan 0.000 0.576 142 S N 8.499 123.761 115.700 -0.729 0.000 2.404 142 S HA 0.301 4.789 4.470 0.030 0.000 0.309 142 S C -2.461 171.930 174.600 -0.348 0.000 1.076 142 S CA -1.253 56.750 58.200 -0.328 0.000 1.095 142 S CB 0.543 63.599 63.200 -0.239 0.000 0.972 142 S HN 0.501 nan 8.310 nan 0.000 0.484 143 P HA 0.102 nan 4.420 nan 0.000 0.267 143 P C -0.511 176.699 177.300 -0.151 0.000 1.201 143 P CA -0.255 62.754 63.100 -0.151 0.000 0.775 143 P CB 0.424 31.794 31.700 -0.551 0.000 0.854 144 D N 1.134 121.496 120.400 -0.063 0.000 2.177 144 D HA 0.299 4.957 4.640 0.030 0.000 0.247 144 D C -0.667 175.578 176.300 -0.091 0.000 1.063 144 D CA -0.213 53.755 54.000 -0.053 0.000 0.867 144 D CB 0.418 41.223 40.800 0.008 0.000 1.168 144 D HN 0.152 nan 8.370 nan 0.000 0.445 145 M N 3.699 123.260 119.600 -0.065 0.000 2.088 145 M HA 0.323 4.821 4.480 0.030 0.000 0.346 145 M C 0.058 176.343 176.300 -0.024 0.000 1.111 145 M CA -0.638 54.631 55.300 -0.052 0.000 1.017 145 M CB 1.260 33.848 32.600 -0.020 0.000 1.568 145 M HN 0.339 nan 8.290 nan 0.000 0.445 146 N N 2.110 120.796 118.700 -0.023 0.000 2.241 146 N HA 0.555 5.313 4.740 0.030 0.000 0.124 146 N C -0.756 174.750 175.510 -0.006 0.000 1.667 146 N CA -0.288 52.755 53.050 -0.011 0.000 1.183 146 N CB 0.886 39.366 38.487 -0.012 0.000 1.254 146 N HN 0.515 nan 8.380 nan 0.000 0.290 159 N N 2.022 120.721 118.700 -0.002 0.000 3.322 159 N HA 0.327 5.085 4.740 0.030 0.000 0.233 159 N C -1.141 174.335 175.510 -0.057 0.000 1.399 159 N CA -0.768 52.274 53.050 -0.013 0.000 0.894 159 N CB 0.326 38.813 38.487 -0.000 0.000 1.440 159 N HN 0.167 nan 8.380 nan 0.000 0.503 160 I N 1.010 121.516 120.570 -0.107 0.000 2.710 160 I HA 0.150 4.337 4.170 0.030 0.000 0.286 160 I C 0.731 176.776 176.117 -0.119 0.000 1.181 160 I CA 0.408 61.592 61.300 -0.193 0.000 1.430 160 I CB -0.338 37.467 38.000 -0.324 0.000 1.367 160 I HN 0.811 nan 8.210 nan 0.000 0.577 161 T N 4.639 119.127 114.554 -0.109 0.000 2.885 161 T HA 0.485 4.853 4.350 0.030 0.000 0.285 161 T C 0.099 174.762 174.700 -0.062 0.000 1.019 161 T CA -1.039 61.023 62.100 -0.063 0.000 1.010 161 T CB 1.922 70.767 68.868 -0.039 0.000 1.022 161 T HN 0.327 nan 8.240 nan 0.000 0.466 162 M N 2.594 122.169 119.600 -0.042 0.000 2.238 162 M HA 0.211 4.709 4.480 0.030 0.000 0.350 162 M C -2.144 174.132 176.300 -0.040 0.000 1.321 162 M CA -1.654 53.623 55.300 -0.040 0.000 1.097 162 M CB 0.060 32.659 32.600 -0.001 0.000 1.713 162 M HN 0.503 nan 8.290 nan 0.000 0.455 163 P HA -0.007 nan 4.420 nan 0.000 0.264 163 P C -0.140 177.108 177.300 -0.087 0.000 1.193 163 P CA 0.092 63.083 63.100 -0.181 0.000 0.763 163 P CB 0.272 31.730 31.700 -0.404 0.000 0.810 164 N N 3.380 122.031 118.700 -0.080 0.000 2.415 164 N HA -0.026 4.732 4.740 0.030 0.000 0.248 164 N C 1.135 176.588 175.510 -0.093 0.000 1.271 164 N CA -0.090 52.914 53.050 -0.077 0.000 0.913 164 N CB 0.413 38.864 38.487 -0.060 0.000 1.129 164 N HN 0.249 nan 8.380 nan 0.000 0.444 165 I N 1.830 122.299 120.570 -0.169 0.000 2.286 165 I HA -0.209 3.979 4.170 0.030 0.000 0.248 165 I C 1.985 178.032 176.117 -0.116 0.000 1.115 165 I CA 1.514 62.711 61.300 -0.172 0.000 1.392 165 I CB -0.624 37.215 38.000 -0.270 0.000 1.065 165 I HN 0.755 nan 8.210 nan 0.000 0.418 166 E N 0.773 120.920 120.200 -0.088 0.000 2.077 166 E HA -0.251 4.117 4.350 0.030 0.000 0.193 166 E C 1.861 178.456 176.600 -0.008 0.000 0.989 166 E CA 1.691 58.061 56.400 -0.049 0.000 0.800 166 E CB -0.133 29.553 29.700 -0.024 0.000 0.746 166 E HN 0.618 nan 8.360 nan 0.000 0.452 167 N N 0.199 118.898 118.700 -0.002 0.000 2.043 167 N HA -0.194 4.564 4.740 0.030 0.000 0.193 167 N C 2.161 177.723 175.510 0.085 0.000 1.037 167 N CA 1.741 54.827 53.050 0.060 0.000 0.851 167 N CB -0.236 38.230 38.487 -0.036 0.000 1.027 167 N HN 0.191 nan 8.380 nan 0.000 0.422 168 V N 0.272 120.143 119.914 -0.073 0.000 2.343 168 V HA -0.162 3.976 4.120 0.030 0.000 0.247 168 V C 1.915 178.046 176.094 0.062 0.000 1.051 168 V CA 1.410 63.669 62.300 -0.069 0.000 1.036 168 V CB -0.810 30.670 31.823 -0.572 0.000 0.654 168 V HN 0.257 nan 8.190 nan 0.000 0.451 169 L N 0.733 121.932 121.223 -0.041 0.000 1.989 169 L HA -0.208 4.150 4.340 0.030 0.000 0.211 169 L C 2.735 179.586 176.870 -0.032 0.000 1.071 169 L CA 2.732 57.516 54.840 -0.093 0.000 0.749 169 L CB -0.907 41.032 42.059 -0.200 0.000 0.890 169 L HN 0.460 nan 8.230 nan 0.000 0.431 170 N N -0.890 117.840 118.700 0.050 0.000 2.104 170 N HA -0.247 4.511 4.740 0.030 0.000 0.190 170 N C 1.807 177.428 175.510 0.185 0.000 1.024 170 N CA 1.219 54.329 53.050 0.101 0.000 0.853 170 N CB -0.139 38.434 38.487 0.143 0.000 1.008 170 N HN 0.139 nan 8.380 nan 0.000 0.424 171 F N 1.556 121.599 119.950 0.155 0.000 2.113 171 F HA -0.105 4.438 4.527 0.028 0.000 0.297 171 F C 2.093 177.979 175.800 0.143 0.000 1.103 171 F CA 0.914 59.054 58.000 0.233 0.000 1.248 171 F CB -0.412 38.842 39.000 0.424 0.000 0.999 171 F HN -0.220 nan 8.300 nan 0.000 0.475 172 V N 0.227 120.165 119.914 0.041 0.000 2.358 172 V HA -0.250 3.888 4.120 0.030 0.000 0.246 172 V C 2.112 178.004 176.094 -0.336 0.000 1.047 172 V CA 1.160 63.176 62.300 -0.473 0.000 1.035 172 V CB -0.596 30.932 31.823 -0.491 0.000 0.658 172 V HN 0.252 nan 8.190 nan 0.000 0.452 173 L N -0.218 120.867 121.223 -0.230 0.000 2.591 173 L HA 0.173 4.531 4.340 0.030 0.000 0.228 173 L C 1.058 177.874 176.870 -0.091 0.000 1.133 173 L CA 0.659 55.350 54.840 -0.249 0.000 0.880 173 L CB -1.921 39.877 42.059 -0.435 0.000 1.033 173 L HN 0.446 nan 8.230 nan 0.000 0.450 174 N N 0.000 118.672 118.700 -0.046 0.000 1.763 174 N HA 0.000 4.758 4.740 0.030 0.000 0.220 174 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 174 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667