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_E DATA FIRST_RESID 1 DATA SEQUENCE MYGKLLICAT ASINVININH YIVELKQHFD EVNILFSPSS KNFINTDVLK DATA SEQUENCE LFCDNLYDEI KDPLLNHINI VENHEYILVL PASANTINKI ANGICDNLLT DATA SEQUENCE TVCLTGYQKL FIFPNMNIRM WGNPFLQKNI DLLKNNDVKV YSPDMNXXXX 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 0.000 176.126 176.300 -0.290 0.000 1.140 1 M CA 0.000 55.149 55.300 -0.251 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.074 0.000 1.302 2 Y N 0.513 120.710 120.300 -0.171 0.000 2.511 2 Y HA 0.495 5.045 4.550 -0.000 0.000 0.279 2 Y C 1.402 177.470 175.900 0.279 0.000 1.157 2 Y CA 0.930 59.033 58.100 0.005 0.000 1.300 2 Y CB 0.229 38.606 38.460 -0.137 0.000 1.052 2 Y HN 0.918 nan 8.280 nan 0.000 0.529 3 G N 0.235 109.278 108.800 0.405 0.000 2.440 3 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.684 3 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.684 3 G C -1.147 174.052 174.900 0.498 0.000 1.309 3 G CA -1.366 43.974 45.100 0.399 0.000 0.931 3 G HN 0.028 nan 8.290 nan 0.000 0.612 4 K N -0.388 120.203 120.400 0.319 0.000 2.484 4 K HA 0.324 4.644 4.320 -0.000 0.000 0.280 4 K C 0.160 177.010 176.600 0.417 0.000 1.013 4 K CA 0.157 56.611 56.287 0.277 0.000 1.029 4 K CB 0.963 33.477 32.500 0.023 0.000 0.902 4 K HN 0.553 nan 8.250 nan 0.000 0.481 5 L N 4.462 125.890 121.223 0.342 0.000 2.365 5 L HA 0.439 4.778 4.340 -0.000 0.000 0.273 5 L C -1.555 175.402 176.870 0.146 0.000 1.000 5 L CA -1.203 53.726 54.840 0.149 0.000 0.819 5 L CB 1.239 43.013 42.059 -0.475 0.000 1.284 5 L HN 0.485 nan 8.230 nan 0.000 0.418 6 L N 5.889 127.086 121.223 -0.044 0.000 2.322 6 L HA 0.601 4.941 4.340 -0.000 0.000 0.281 6 L C -1.049 175.721 176.870 -0.167 0.000 1.014 6 L CA -0.077 54.612 54.840 -0.250 0.000 0.815 6 L CB 1.545 43.172 42.059 -0.721 0.000 1.247 6 L HN 0.510 nan 8.230 nan 0.000 0.421 7 I N 4.667 125.139 120.570 -0.162 0.000 2.354 7 I HA 0.290 4.460 4.170 -0.000 0.000 0.292 7 I C -0.755 175.228 176.117 -0.223 0.000 0.989 7 I CA -0.416 60.769 61.300 -0.192 0.000 1.188 7 I CB 1.314 39.175 38.000 -0.233 0.000 1.342 7 I HN 0.562 nan 8.210 nan 0.000 0.457 8 C N 6.583 125.775 119.300 -0.179 0.000 2.225 8 C HA 0.650 5.110 4.460 -0.000 0.000 0.323 8 C C 0.786 175.654 174.990 -0.203 0.000 1.164 8 C CA -0.581 58.333 59.018 -0.174 0.000 1.565 8 C CB -0.319 27.371 27.740 -0.084 0.000 2.124 8 C HN 0.788 nan 8.230 nan 0.000 0.461 9 A N 3.659 126.278 122.820 -0.334 0.000 2.301 9 A HA 0.770 5.090 4.320 -0.000 0.000 0.298 9 A C 0.445 177.976 177.584 -0.088 0.000 1.185 9 A CA -0.149 51.729 52.037 -0.264 0.000 0.830 9 A CB 0.541 19.283 19.000 -0.430 0.000 1.112 9 A HN 0.843 nan 8.150 nan 0.000 0.508 10 T N -1.249 113.263 114.554 -0.070 0.000 2.927 10 T HA 0.637 4.987 4.350 -0.000 0.000 0.286 10 T C 0.426 175.044 174.700 -0.136 0.000 1.040 10 T CA -0.068 62.002 62.100 -0.051 0.000 1.010 10 T CB 1.463 70.306 68.868 -0.043 0.000 1.177 10 T HN 1.433 nan 8.240 nan 0.000 0.546 11 A N 1.487 124.207 122.820 -0.167 0.000 3.004 11 A HA 0.437 4.757 4.320 -0.000 0.000 0.254 11 A C 0.836 178.106 177.584 -0.523 0.000 1.857 11 A CA -0.262 51.520 52.037 -0.425 0.000 1.460 11 A CB -1.664 17.242 19.000 -0.156 0.000 0.963 11 A HN 0.893 nan 8.150 nan 0.000 0.624 12 S N 0.060 115.486 115.700 -0.456 0.000 2.565 12 S HA 0.397 4.867 4.470 -0.000 0.000 0.290 12 S C 1.108 175.495 174.600 -0.354 0.000 1.150 12 S CA -0.604 57.426 58.200 -0.283 0.000 1.058 12 S CB 0.580 63.692 63.200 -0.147 0.000 1.032 12 S HN 0.609 nan 8.310 nan 0.000 0.510 13 I N 4.725 125.236 120.570 -0.098 0.000 2.315 13 I HA -0.151 4.019 4.170 -0.000 0.000 0.251 13 I C 1.370 177.512 176.117 0.042 0.000 1.125 13 I CA 1.837 63.192 61.300 0.092 0.000 1.392 13 I CB -0.743 37.352 38.000 0.158 0.000 1.065 13 I HN 0.817 nan 8.210 nan 0.000 0.424 14 N N -0.750 117.942 118.700 -0.013 0.000 2.571 14 N HA -0.061 4.679 4.740 -0.000 0.000 0.189 14 N C 1.709 177.212 175.510 -0.012 0.000 1.154 14 N CA 0.589 53.642 53.050 0.006 0.000 0.907 14 N CB -0.035 38.450 38.487 -0.002 0.000 0.977 14 N HN 0.324 nan 8.380 nan 0.000 0.449 15 V N 1.436 121.313 119.914 -0.063 0.000 2.913 15 V HA -0.101 4.019 4.120 -0.000 0.000 0.260 15 V C 1.595 177.713 176.094 0.040 0.000 1.098 15 V CA 0.976 63.257 62.300 -0.031 0.000 1.121 15 V CB -0.528 31.251 31.823 -0.074 0.000 0.714 15 V HN 0.437 nan 8.190 nan 0.000 0.487 16 I N -2.064 118.539 120.570 0.055 0.000 3.001 16 I HA -0.062 4.108 4.170 -0.000 0.000 0.268 16 I C 1.388 177.516 176.117 0.018 0.000 1.267 16 I CA 1.800 63.136 61.300 0.060 0.000 1.472 16 I CB -0.637 37.418 38.000 0.093 0.000 1.089 16 I HN 0.328 nan 8.210 nan 0.000 0.468 17 N N 0.346 119.073 118.700 0.045 0.000 2.204 17 N HA 0.183 4.923 4.740 -0.000 0.000 0.219 17 N C 1.392 176.952 175.510 0.083 0.000 1.151 17 N CA -0.182 52.908 53.050 0.066 0.000 0.867 17 N CB 0.549 39.164 38.487 0.214 0.000 1.043 17 N HN 0.183 nan 8.380 nan 0.000 0.516 18 I N 2.570 123.166 120.570 0.044 0.000 2.423 18 I HA -0.278 3.892 4.170 -0.000 0.000 0.254 18 I C 2.011 178.123 176.117 -0.008 0.000 1.151 18 I CA 1.228 62.560 61.300 0.053 0.000 1.421 18 I CB -0.270 37.735 38.000 0.009 0.000 1.079 18 I HN 0.291 nan 8.210 nan 0.000 0.431 19 N N -0.380 118.192 118.700 -0.213 0.000 2.223 19 N HA -0.280 4.460 4.740 -0.000 0.000 0.185 19 N C 1.683 176.963 175.510 -0.383 0.000 1.016 19 N CA 1.706 54.468 53.050 -0.480 0.000 0.863 19 N CB -0.932 37.025 38.487 -0.884 0.000 0.983 19 N HN 0.458 nan 8.380 nan 0.000 0.429 20 H N 0.085 119.061 119.070 -0.157 0.000 2.353 20 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 20 H C 1.589 176.816 175.328 -0.167 0.000 1.090 20 H CA 1.236 57.181 56.048 -0.172 0.000 1.327 20 H CB -0.579 29.055 29.762 -0.213 0.000 1.383 20 H HN 0.334 nan 8.280 nan 0.000 0.508 21 Y N 0.614 120.902 120.300 -0.020 0.000 2.224 21 Y HA -0.137 4.413 4.550 -0.000 0.000 0.289 21 Y C 2.784 178.650 175.900 -0.057 0.000 1.146 21 Y CA 0.711 58.767 58.100 -0.073 0.000 1.182 21 Y CB -0.469 37.904 38.460 -0.146 0.000 0.983 21 Y HN 0.063 nan 8.280 nan 0.000 0.524 22 I N -1.025 119.601 120.570 0.093 0.000 2.076 22 I HA -0.323 3.847 4.170 -0.000 0.000 0.237 22 I C 2.522 178.705 176.117 0.109 0.000 1.059 22 I CA 1.642 62.986 61.300 0.073 0.000 1.317 22 I CB -0.878 37.154 38.000 0.053 0.000 1.037 22 I HN 0.101 nan 8.210 nan 0.000 0.398 23 V N 0.751 120.729 119.914 0.108 0.000 2.392 23 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 23 V C 2.427 178.595 176.094 0.123 0.000 1.059 23 V CA 2.524 64.913 62.300 0.149 0.000 1.051 23 V CB -0.319 31.606 31.823 0.170 0.000 0.658 23 V HN 0.470 nan 8.190 nan 0.000 0.455 24 E N 0.046 120.301 120.200 0.092 0.000 2.047 24 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 24 E C 2.003 178.720 176.600 0.196 0.000 0.987 24 E CA 1.889 58.348 56.400 0.097 0.000 0.799 24 E CB -0.427 29.274 29.700 0.000 0.000 0.752 24 E HN 0.673 nan 8.360 nan 0.000 0.449 25 L N 0.453 121.783 121.223 0.179 0.000 2.275 25 L HA -0.080 4.260 4.340 -0.000 0.000 0.215 25 L C 2.188 179.279 176.870 0.369 0.000 1.119 25 L CA 0.759 55.768 54.840 0.282 0.000 0.790 25 L CB -0.305 41.831 42.059 0.128 0.000 0.919 25 L HN 0.050 nan 8.230 nan 0.000 0.443 26 K N 0.271 120.816 120.400 0.242 0.000 2.442 26 K HA -0.167 4.153 4.320 -0.000 0.000 0.198 26 K C 1.730 178.434 176.600 0.173 0.000 1.044 26 K CA 0.990 57.400 56.287 0.205 0.000 0.948 26 K CB 0.002 32.592 32.500 0.150 0.000 0.762 26 K HN 0.549 nan 8.250 nan 0.000 0.472 27 Q N -1.086 118.819 119.800 0.175 0.000 2.424 27 Q HA -0.042 4.298 4.340 -0.000 0.000 0.204 27 Q C 0.731 176.626 176.000 -0.176 0.000 0.933 27 Q CA 0.731 56.526 55.803 -0.013 0.000 0.929 27 Q CB 0.261 28.939 28.738 -0.100 0.000 1.037 27 Q HN 0.471 nan 8.270 nan 0.000 0.511 28 H N -1.957 117.138 119.070 0.041 0.000 2.885 28 H HA 0.202 4.758 4.556 -0.000 0.000 0.260 28 H C -0.647 174.467 175.328 -0.357 0.000 0.985 28 H CA 0.055 56.012 56.048 -0.152 0.000 1.210 28 H CB 0.661 30.256 29.762 -0.277 0.000 1.466 28 H HN -0.036 nan 8.280 nan 0.000 0.493 29 F N 0.641 120.714 119.950 0.204 0.000 2.520 29 F HA 0.231 4.758 4.527 -0.000 0.000 0.322 29 F C 0.749 176.622 175.800 0.122 0.000 1.103 29 F CA -1.217 56.883 58.000 0.167 0.000 0.926 29 F CB 1.714 40.785 39.000 0.119 0.000 1.154 29 F HN -0.134 nan 8.300 nan 0.000 0.453 30 D N 0.852 121.410 120.400 0.262 0.000 2.157 30 D HA -0.184 4.455 4.640 -0.000 0.000 0.191 30 D C 0.158 176.556 176.300 0.163 0.000 1.004 30 D CA 1.806 55.904 54.000 0.163 0.000 0.854 30 D CB 0.204 41.087 40.800 0.138 0.000 0.936 30 D HN 0.612 nan 8.370 nan 0.000 0.446 31 E N -1.373 118.952 120.200 0.209 0.000 2.383 31 E HA 0.465 4.815 4.350 -0.000 0.000 0.275 31 E C -1.562 175.157 176.600 0.199 0.000 0.918 31 E CA -0.631 55.871 56.400 0.170 0.000 0.764 31 E CB 3.624 33.399 29.700 0.125 0.000 1.252 31 E HN -0.182 nan 8.360 nan 0.000 0.449 32 V N 2.953 122.958 119.914 0.153 0.000 2.462 32 V HA 0.429 4.549 4.120 -0.000 0.000 0.288 32 V C -1.557 174.594 176.094 0.096 0.000 1.020 32 V CA -0.326 62.039 62.300 0.108 0.000 0.857 32 V CB 0.932 32.803 31.823 0.080 0.000 1.013 32 V HN 0.683 nan 8.190 nan 0.000 0.431 33 N N 5.237 124.013 118.700 0.127 0.000 2.483 33 N HA 0.771 5.511 4.740 -0.000 0.000 0.285 33 N C -1.035 174.484 175.510 0.014 0.000 1.210 33 N CA -0.724 52.379 53.050 0.089 0.000 0.931 33 N CB 2.580 41.208 38.487 0.234 0.000 1.220 33 N HN 0.703 nan 8.380 nan 0.000 0.542 34 I N 0.611 121.165 120.570 -0.026 0.000 2.865 34 I HA 0.504 4.674 4.170 -0.000 0.000 0.302 34 I C -1.847 174.244 176.117 -0.043 0.000 1.140 34 I CA -0.778 60.454 61.300 -0.113 0.000 1.021 34 I CB 2.118 39.996 38.000 -0.203 0.000 1.233 34 I HN 0.391 nan 8.210 nan 0.000 0.427 35 L N 6.200 127.315 121.223 -0.179 0.000 2.464 35 L HA 0.571 4.911 4.340 -0.000 0.000 0.266 35 L C -1.758 174.975 176.870 -0.228 0.000 0.965 35 L CA -0.356 54.471 54.840 -0.021 0.000 0.833 35 L CB 1.746 43.846 42.059 0.068 0.000 1.296 35 L HN 0.523 nan 8.230 nan 0.000 0.405 36 F N 1.331 121.308 119.950 0.046 0.000 2.483 36 F HA 0.527 5.054 4.527 0.000 0.000 0.329 36 F C 0.696 176.506 175.800 0.017 0.000 1.064 36 F CA -0.424 57.586 58.000 0.017 0.000 0.986 36 F CB 2.158 41.167 39.000 0.016 0.000 1.218 36 F HN 0.469 nan 8.300 nan 0.000 0.484 37 S N 0.958 116.784 115.700 0.210 0.000 2.610 37 S HA 0.351 4.821 4.470 -0.000 0.000 0.273 37 S C -2.211 172.467 174.600 0.130 0.000 1.274 37 S CA -1.157 57.115 58.200 0.120 0.000 1.023 37 S CB 1.604 64.845 63.200 0.069 0.000 0.962 37 S HN 0.335 nan 8.310 nan 0.000 0.523 38 P HA -0.097 nan 4.420 nan 0.000 0.216 38 P C 1.412 178.765 177.300 0.089 0.000 1.154 38 P CA 1.454 64.603 63.100 0.081 0.000 0.865 38 P CB -0.087 31.649 31.700 0.061 0.000 0.789 39 S N -0.586 115.172 115.700 0.097 0.000 2.423 39 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 39 S C 1.961 176.682 174.600 0.202 0.000 1.014 39 S CA 1.476 59.759 58.200 0.139 0.000 0.965 39 S CB -0.992 62.286 63.200 0.131 0.000 0.785 39 S HN 0.319 nan 8.310 nan 0.000 0.495 40 S N 1.813 117.587 115.700 0.123 0.000 2.474 40 S HA 0.001 4.471 4.470 -0.000 0.000 0.235 40 S C 1.347 176.035 174.600 0.146 0.000 0.997 40 S CA 0.608 58.858 58.200 0.085 0.000 0.949 40 S CB -0.377 62.888 63.200 0.109 0.000 0.766 40 S HN 0.455 nan 8.310 nan 0.000 0.517 41 K N 1.390 121.845 120.400 0.091 0.000 2.504 41 K HA 0.111 4.431 4.320 -0.000 0.000 0.195 41 K C 1.071 177.711 176.600 0.066 0.000 1.036 41 K CA 0.806 57.097 56.287 0.007 0.000 0.984 41 K CB -0.322 32.169 32.500 -0.015 0.000 0.788 41 K HN 0.566 nan 8.250 nan 0.000 0.488 42 N N -0.482 118.326 118.700 0.181 0.000 2.398 42 N HA 0.030 4.770 4.740 -0.000 0.000 0.188 42 N C 0.479 175.974 175.510 -0.025 0.000 1.122 42 N CA 0.192 53.280 53.050 0.062 0.000 0.866 42 N CB 0.257 38.752 38.487 0.013 0.000 0.970 42 N HN 0.061 nan 8.380 nan 0.000 0.462 43 F N 0.665 120.594 119.950 -0.035 0.000 2.602 43 F HA 0.367 4.894 4.527 0.000 0.000 0.284 43 F C 0.863 176.635 175.800 -0.047 0.000 1.111 43 F CA -0.185 57.799 58.000 -0.027 0.000 1.405 43 F CB 0.407 39.403 39.000 -0.006 0.000 1.121 43 F HN -0.120 nan 8.300 nan 0.000 0.603 44 I N -3.741 116.893 120.570 0.107 0.000 3.195 44 I HA 0.429 4.599 4.170 -0.000 0.000 0.313 44 I C -0.840 175.225 176.117 -0.086 0.000 1.237 44 I CA -1.196 60.100 61.300 -0.006 0.000 0.963 44 I CB 1.796 39.774 38.000 -0.036 0.000 1.278 44 I HN -0.289 nan 8.210 nan 0.000 0.460 45 N N 2.189 120.839 118.700 -0.083 0.000 2.469 45 N HA 0.121 4.861 4.740 -0.000 0.000 0.239 45 N C 0.890 176.310 175.510 -0.151 0.000 1.053 45 N CA 0.326 53.321 53.050 -0.092 0.000 0.937 45 N CB 1.209 39.671 38.487 -0.042 0.000 1.163 45 N HN 0.887 nan 8.380 nan 0.000 0.509 46 T N -0.060 114.331 114.554 -0.272 0.000 2.881 46 T HA -0.112 4.237 4.350 -0.000 0.000 0.270 46 T C 1.052 175.679 174.700 -0.122 0.000 1.068 46 T CA 0.962 62.817 62.100 -0.409 0.000 1.131 46 T CB 0.070 68.551 68.868 -0.644 0.000 0.871 46 T HN 0.336 nan 8.240 nan 0.000 0.479 47 D N 0.953 121.318 120.400 -0.060 0.000 2.218 47 D HA -0.042 4.598 4.640 -0.000 0.000 0.204 47 D C 2.157 178.481 176.300 0.039 0.000 0.976 47 D CA 0.679 54.680 54.000 0.002 0.000 0.853 47 D CB -0.086 40.712 40.800 -0.003 0.000 0.939 47 D HN 0.321 nan 8.370 nan 0.000 0.481 48 V N 1.469 121.412 119.914 0.047 0.000 2.490 48 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 48 V C 2.369 178.603 176.094 0.234 0.000 1.061 48 V CA 0.848 63.218 62.300 0.117 0.000 1.064 48 V CB -0.251 31.646 31.823 0.123 0.000 0.670 48 V HN 0.261 nan 8.190 nan 0.000 0.461 49 L N -0.129 121.228 121.223 0.223 0.000 2.353 49 L HA -0.141 4.199 4.340 -0.000 0.000 0.220 49 L C 2.247 179.278 176.870 0.268 0.000 1.133 49 L CA 1.651 56.687 54.840 0.328 0.000 0.798 49 L CB -1.402 40.852 42.059 0.324 0.000 0.922 49 L HN 0.424 nan 8.230 nan 0.000 0.445 50 K N -0.278 120.211 120.400 0.149 0.000 2.280 50 K HA -0.102 4.218 4.320 -0.000 0.000 0.202 50 K C 1.945 178.555 176.600 0.016 0.000 1.047 50 K CA 0.710 57.038 56.287 0.069 0.000 0.942 50 K CB -0.015 32.503 32.500 0.030 0.000 0.739 50 K HN 0.318 nan 8.250 nan 0.000 0.457 51 L N -0.643 120.563 121.223 -0.028 0.000 2.395 51 L HA -0.029 4.311 4.340 -0.000 0.000 0.218 51 L C 1.232 177.805 176.870 -0.495 0.000 1.130 51 L CA 0.745 55.404 54.840 -0.302 0.000 0.826 51 L CB -0.034 41.733 42.059 -0.487 0.000 0.941 51 L HN 0.102 nan 8.230 nan 0.000 0.451 52 F N -2.243 117.719 119.950 0.020 0.000 2.667 52 F HA 0.162 4.689 4.527 -0.000 0.000 0.288 52 F C 1.384 177.201 175.800 0.028 0.000 1.086 52 F CA -0.689 57.326 58.000 0.025 0.000 1.297 52 F CB -0.303 38.713 39.000 0.027 0.000 1.059 52 F HN -0.137 nan 8.300 nan 0.000 0.624 53 C N 1.688 121.117 119.300 0.215 0.000 2.443 53 C HA 0.120 4.580 4.460 -0.000 0.000 0.369 53 C C 1.776 176.803 174.990 0.062 0.000 1.241 53 C CA -0.686 58.406 59.018 0.122 0.000 2.413 53 C CB 0.818 28.616 27.740 0.097 0.000 2.451 53 C HN 0.446 nan 8.230 nan 0.000 0.595 54 D N 0.659 121.088 120.400 0.049 0.000 2.149 54 D HA -0.016 4.624 4.640 -0.000 0.000 0.201 54 D C -0.060 176.229 176.300 -0.019 0.000 0.972 54 D CA 1.540 55.556 54.000 0.026 0.000 0.835 54 D CB 0.123 40.951 40.800 0.047 0.000 0.966 54 D HN 0.633 nan 8.370 nan 0.000 0.476 55 N N -0.608 118.054 118.700 -0.063 0.000 2.308 55 N HA 0.373 5.113 4.740 -0.000 0.000 0.283 55 N C -1.657 173.680 175.510 -0.288 0.000 1.105 55 N CA -0.627 52.305 53.050 -0.197 0.000 0.840 55 N CB 2.548 40.848 38.487 -0.312 0.000 1.633 55 N HN -0.115 nan 8.380 nan 0.000 0.476 56 L N 1.862 122.922 121.223 -0.273 0.000 2.325 56 L HA 0.537 4.877 4.340 -0.000 0.000 0.281 56 L C -1.727 175.015 176.870 -0.212 0.000 1.004 56 L CA -0.559 54.186 54.840 -0.159 0.000 0.823 56 L CB 0.416 42.491 42.059 0.026 0.000 1.236 56 L HN 0.564 nan 8.230 nan 0.000 0.415 57 Y N 3.559 123.922 120.300 0.104 0.000 2.425 57 Y HA 0.395 4.945 4.550 -0.000 0.000 0.347 57 Y C -0.085 175.880 175.900 0.108 0.000 0.976 57 Y CA -0.423 57.733 58.100 0.092 0.000 1.190 57 Y CB 0.951 39.455 38.460 0.073 0.000 1.136 57 Y HN 0.545 nan 8.280 nan 0.000 0.517 58 D N 3.728 124.258 120.400 0.218 0.000 2.453 58 D HA 0.059 4.699 4.640 -0.000 0.000 0.238 58 D C 0.720 177.102 176.300 0.136 0.000 1.088 58 D CA -0.558 53.538 54.000 0.162 0.000 0.854 58 D CB 0.927 41.794 40.800 0.112 0.000 1.076 58 D HN 0.779 nan 8.370 nan 0.000 0.533 59 E N 3.348 123.624 120.200 0.126 0.000 2.418 59 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 59 E C 1.222 177.867 176.600 0.073 0.000 1.026 59 E CA 0.499 56.957 56.400 0.096 0.000 0.862 59 E CB 0.183 29.933 29.700 0.083 0.000 0.799 59 E HN 0.507 nan 8.360 nan 0.000 0.518 60 I N 1.218 121.829 120.570 0.069 0.000 2.400 60 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 60 I C 2.688 178.834 176.117 0.048 0.000 1.109 60 I CA 0.786 62.117 61.300 0.051 0.000 1.425 60 I CB -0.122 37.904 38.000 0.043 0.000 1.094 60 I HN 0.047 nan 8.210 nan 0.000 0.425 61 K N 0.423 120.856 120.400 0.055 0.000 2.097 61 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 61 K C 0.184 176.816 176.600 0.053 0.000 1.050 61 K CA 1.387 57.704 56.287 0.049 0.000 0.938 61 K CB 0.217 32.748 32.500 0.052 0.000 0.718 61 K HN 0.078 nan 8.250 nan 0.000 0.442 62 D N -0.543 119.897 120.400 0.067 0.000 2.346 62 D HA 0.208 4.848 4.640 -0.000 0.000 0.255 62 D C -2.361 173.981 176.300 0.069 0.000 1.276 62 D CA -2.250 51.791 54.000 0.067 0.000 0.941 62 D CB 1.817 42.666 40.800 0.081 0.000 1.199 62 D HN -0.122 nan 8.370 nan 0.000 0.537 63 P HA 0.021 nan 4.420 nan 0.000 0.230 63 P C 0.598 177.930 177.300 0.054 0.000 1.158 63 P CA 0.434 63.565 63.100 0.051 0.000 0.769 63 P CB 0.343 32.067 31.700 0.040 0.000 0.807 64 L N -1.269 119.988 121.223 0.056 0.000 2.984 64 L HA 0.208 4.547 4.340 -0.000 0.000 0.246 64 L C 0.257 177.165 176.870 0.063 0.000 1.268 64 L CA -0.830 54.044 54.840 0.057 0.000 1.054 64 L CB -1.088 40.998 42.059 0.045 0.000 1.393 64 L HN 0.016 nan 8.230 nan 0.000 0.532 65 L N 1.536 122.804 121.223 0.075 0.000 2.490 65 L HA 0.087 4.427 4.340 -0.000 0.000 0.274 65 L C 0.965 177.871 176.870 0.062 0.000 1.201 65 L CA 0.489 55.373 54.840 0.074 0.000 0.869 65 L CB 0.092 42.205 42.059 0.090 0.000 1.123 65 L HN 0.212 nan 8.230 nan 0.000 0.484 66 N N 2.285 120.993 118.700 0.014 0.000 2.448 66 N HA -0.021 4.719 4.740 -0.000 0.000 0.250 66 N C 1.029 176.470 175.510 -0.115 0.000 1.136 66 N CA -0.068 52.945 53.050 -0.062 0.000 0.953 66 N CB 0.329 38.771 38.487 -0.075 0.000 1.251 66 N HN 0.698 nan 8.380 nan 0.000 0.502 67 H N 2.752 121.795 119.070 -0.045 0.000 2.456 67 H HA -0.009 4.547 4.556 -0.000 0.000 0.296 67 H C 1.631 176.931 175.328 -0.047 0.000 1.079 67 H CA 1.133 57.142 56.048 -0.065 0.000 1.322 67 H CB 0.029 29.766 29.762 -0.042 0.000 1.388 67 H HN 0.488 nan 8.280 nan 0.000 0.538 68 I N 1.055 121.311 120.570 -0.524 0.000 2.202 68 I HA -0.243 3.926 4.170 -0.000 0.000 0.242 68 I C 1.930 177.974 176.117 -0.121 0.000 1.091 68 I CA 1.596 62.738 61.300 -0.263 0.000 1.368 68 I CB -0.396 37.427 38.000 -0.295 0.000 1.058 68 I HN 0.401 nan 8.210 nan 0.000 0.410 69 N N 0.891 119.517 118.700 -0.124 0.000 2.166 69 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 69 N C 1.992 177.483 175.510 -0.031 0.000 1.019 69 N CA 1.006 54.020 53.050 -0.060 0.000 0.856 69 N CB -0.047 38.412 38.487 -0.047 0.000 0.993 69 N HN 0.273 nan 8.380 nan 0.000 0.426 70 I N 0.638 121.165 120.570 -0.072 0.000 2.208 70 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 70 I C 2.055 178.235 176.117 0.104 0.000 1.097 70 I CA 0.999 62.252 61.300 -0.079 0.000 1.363 70 I CB -0.244 37.566 38.000 -0.316 0.000 1.051 70 I HN 0.010 nan 8.210 nan 0.000 0.413 71 V N 0.706 120.646 119.914 0.043 0.000 2.358 71 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 71 V C 2.274 178.416 176.094 0.080 0.000 1.047 71 V CA 1.818 64.161 62.300 0.072 0.000 1.035 71 V CB -0.626 31.223 31.823 0.043 0.000 0.658 71 V HN 0.443 nan 8.190 nan 0.000 0.452 72 E N 0.076 120.297 120.200 0.035 0.000 2.204 72 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 72 E C 1.913 178.517 176.600 0.008 0.000 0.989 72 E CA 0.957 57.364 56.400 0.012 0.000 0.824 72 E CB -0.284 29.411 29.700 -0.008 0.000 0.756 72 E HN 0.657 nan 8.360 nan 0.000 0.477 73 N N 0.192 118.896 118.700 0.008 0.000 2.515 73 N HA -0.075 4.665 4.740 -0.000 0.000 0.185 73 N C -0.453 174.876 175.510 -0.301 0.000 1.109 73 N CA 0.155 53.134 53.050 -0.118 0.000 0.903 73 N CB 0.250 38.655 38.487 -0.137 0.000 0.969 73 N HN 0.132 nan 8.380 nan 0.000 0.450 74 H N -1.017 118.080 119.070 0.045 0.000 2.690 74 H HA 0.251 4.807 4.556 -0.000 0.000 0.368 74 H C -0.084 175.254 175.328 0.017 0.000 1.150 74 H CA -0.629 55.459 56.048 0.067 0.000 1.174 74 H CB 1.872 31.683 29.762 0.082 0.000 1.684 74 H HN -0.007 nan 8.280 nan 0.000 0.538 75 E N 1.096 121.369 120.200 0.121 0.000 2.276 75 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 75 E C -0.606 175.756 176.600 -0.397 0.000 0.983 75 E CA 0.469 56.758 56.400 -0.185 0.000 0.861 75 E CB 0.579 30.103 29.700 -0.293 0.000 0.817 75 E HN 0.420 nan 8.360 nan 0.000 0.485 76 Y N -0.186 120.216 120.300 0.170 0.000 2.442 76 Y HA 0.488 5.038 4.550 -0.000 0.000 0.344 76 Y C -0.370 175.582 175.900 0.086 0.000 0.976 76 Y CA -0.869 57.313 58.100 0.136 0.000 1.040 76 Y CB 1.483 39.899 38.460 -0.074 0.000 1.228 76 Y HN -0.189 nan 8.280 nan 0.000 0.451 77 I N 4.819 125.574 120.570 0.309 0.000 2.439 77 I HA 0.318 4.488 4.170 -0.000 0.000 0.283 77 I C -1.459 174.805 176.117 0.245 0.000 1.023 77 I CA -0.655 60.739 61.300 0.157 0.000 1.100 77 I CB 1.278 39.329 38.000 0.085 0.000 1.238 77 I HN 0.326 nan 8.210 nan 0.000 0.445 78 L N 6.885 128.188 121.223 0.134 0.000 2.317 78 L HA 0.483 4.823 4.340 -0.000 0.000 0.281 78 L C -0.127 176.804 176.870 0.103 0.000 1.024 78 L CA -0.668 54.295 54.840 0.205 0.000 0.810 78 L CB 1.780 43.911 42.059 0.119 0.000 1.240 78 L HN 0.296 nan 8.230 nan 0.000 0.427 79 V N 5.743 125.754 119.914 0.162 0.000 2.294 79 V HA 0.659 4.779 4.120 -0.000 0.000 0.272 79 V C -1.212 174.932 176.094 0.084 0.000 1.027 79 V CA -0.384 61.954 62.300 0.065 0.000 0.823 79 V CB 1.004 32.865 31.823 0.062 0.000 1.030 79 V HN 0.634 nan 8.190 nan 0.000 0.457 80 L N 9.346 130.531 121.223 -0.064 0.000 2.482 80 L HA 0.793 5.133 4.340 -0.000 0.000 0.269 80 L C -2.770 173.934 176.870 -0.278 0.000 0.967 80 L CA -1.385 53.339 54.840 -0.193 0.000 0.851 80 L CB 2.545 44.358 42.059 -0.410 0.000 1.242 80 L HN 0.408 nan 8.230 nan 0.000 0.404 81 P HA 0.480 nan 4.420 nan 0.000 0.276 81 P C -1.388 175.869 177.300 -0.072 0.000 1.244 81 P CA -0.470 62.539 63.100 -0.153 0.000 0.801 81 P CB 1.155 32.769 31.700 -0.144 0.000 1.006 82 A N 1.509 124.323 122.820 -0.009 0.000 2.258 82 A HA 0.548 4.868 4.320 -0.000 0.000 0.316 82 A C 0.343 177.945 177.584 0.029 0.000 1.279 82 A CA -0.333 51.717 52.037 0.022 0.000 0.876 82 A CB -0.053 18.987 19.000 0.067 0.000 1.170 82 A HN 0.544 nan 8.150 nan 0.000 0.520 83 S N 2.006 117.716 115.700 0.016 0.000 2.603 83 S HA 0.511 4.981 4.470 -0.000 0.000 0.268 83 S C 1.336 175.976 174.600 0.066 0.000 1.317 83 S CA -0.084 58.134 58.200 0.030 0.000 1.012 83 S CB 1.351 64.555 63.200 0.006 0.000 0.926 83 S HN 1.519 nan 8.310 nan 0.000 0.539 84 A N 1.840 124.713 122.820 0.087 0.000 1.908 84 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 84 A C 2.177 179.802 177.584 0.068 0.000 1.181 84 A CA 1.788 53.885 52.037 0.100 0.000 0.627 84 A CB -1.400 17.665 19.000 0.108 0.000 0.818 84 A HN 0.992 nan 8.150 nan 0.000 0.445 85 N N -0.831 117.902 118.700 0.054 0.000 2.036 85 N HA -0.173 4.567 4.740 -0.000 0.000 0.195 85 N C 1.678 177.206 175.510 0.031 0.000 1.037 85 N CA 2.199 55.272 53.050 0.039 0.000 0.855 85 N CB -0.234 38.274 38.487 0.036 0.000 1.033 85 N HN 0.410 nan 8.380 nan 0.000 0.423 86 T N 1.474 116.046 114.554 0.029 0.000 2.821 86 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 86 T C 2.039 176.756 174.700 0.028 0.000 1.046 86 T CA 0.708 62.821 62.100 0.023 0.000 1.139 86 T CB -0.053 68.826 68.868 0.017 0.000 0.871 86 T HN 0.227 nan 8.240 nan 0.000 0.454 87 I N 1.572 122.168 120.570 0.043 0.000 2.163 87 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 87 I C 2.239 178.376 176.117 0.033 0.000 1.085 87 I CA 1.507 62.836 61.300 0.048 0.000 1.347 87 I CB -0.449 37.597 38.000 0.076 0.000 1.044 87 I HN 0.334 nan 8.210 nan 0.000 0.408 88 N N 0.324 119.044 118.700 0.033 0.000 2.244 88 N HA -0.168 4.571 4.740 -0.000 0.000 0.183 88 N C 1.771 177.287 175.510 0.010 0.000 1.016 88 N CA 0.838 53.902 53.050 0.023 0.000 0.866 88 N CB 0.020 38.526 38.487 0.031 0.000 0.980 88 N HN 0.326 nan 8.380 nan 0.000 0.430 89 K N 0.865 121.270 120.400 0.008 0.000 2.025 89 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 89 K C 1.953 178.548 176.600 -0.008 0.000 1.049 89 K CA 0.879 57.165 56.287 -0.003 0.000 0.933 89 K CB -0.063 32.436 32.500 -0.001 0.000 0.714 89 K HN 0.164 nan 8.250 nan 0.000 0.438 90 I N 1.124 121.694 120.570 -0.000 0.000 2.163 90 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 90 I C 2.487 178.597 176.117 -0.012 0.000 1.085 90 I CA 1.174 62.472 61.300 -0.003 0.000 1.347 90 I CB -0.445 37.563 38.000 0.012 0.000 1.044 90 I HN 0.152 nan 8.210 nan 0.000 0.408 91 A N 0.777 123.594 122.820 -0.005 0.000 1.978 91 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 91 A C 1.766 179.335 177.584 -0.024 0.000 1.170 91 A CA 2.171 54.201 52.037 -0.012 0.000 0.636 91 A CB -0.813 18.186 19.000 -0.002 0.000 0.810 91 A HN 0.521 nan 8.150 nan 0.000 0.448 92 N N -1.484 117.203 118.700 -0.023 0.000 2.270 92 N HA 0.347 5.087 4.740 -0.000 0.000 0.198 92 N C 0.884 176.370 175.510 -0.040 0.000 1.117 92 N CA 0.722 53.755 53.050 -0.030 0.000 0.845 92 N CB 0.531 39.003 38.487 -0.025 0.000 0.980 92 N HN 0.540 nan 8.380 nan 0.000 0.486 93 G N 0.818 109.591 108.800 -0.045 0.000 2.155 93 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 93 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 93 G C 0.039 174.912 174.900 -0.046 0.000 0.983 93 G CA -0.173 44.894 45.100 -0.055 0.000 0.676 93 G HN 0.327 nan 8.290 nan 0.000 0.528 94 I N 1.122 121.671 120.570 -0.036 0.000 2.436 94 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 94 I C 1.113 177.210 176.117 -0.034 0.000 1.083 94 I CA -0.122 61.158 61.300 -0.033 0.000 1.372 94 I CB 0.635 38.620 38.000 -0.025 0.000 1.408 94 I HN 0.366 nan 8.210 nan 0.000 0.516 95 C N 2.342 121.617 119.300 -0.043 0.000 3.169 95 C HA 0.350 4.810 4.460 -0.000 0.000 0.232 95 C C 0.674 175.633 174.990 -0.052 0.000 1.316 95 C CA -0.865 58.121 59.018 -0.052 0.000 1.545 95 C CB -0.989 26.704 27.740 -0.078 0.000 1.785 95 C HN 0.786 nan 8.230 nan 0.000 0.454 96 D N 0.633 121.014 120.400 -0.033 0.000 2.325 96 D HA 0.095 4.735 4.640 -0.000 0.000 0.225 96 D C 0.233 176.523 176.300 -0.017 0.000 1.096 96 D CA 0.239 54.224 54.000 -0.025 0.000 0.844 96 D CB -0.111 40.680 40.800 -0.015 0.000 0.925 96 D HN 0.730 nan 8.370 nan 0.000 0.513 97 N N -1.293 117.395 118.700 -0.020 0.000 2.825 97 N HA 0.161 4.901 4.740 -0.000 0.000 0.253 97 N C 0.217 175.717 175.510 -0.017 0.000 1.426 97 N CA -0.973 52.074 53.050 -0.005 0.000 0.851 97 N CB 0.924 39.419 38.487 0.014 0.000 1.470 97 N HN -0.133 nan 8.380 nan 0.000 0.517 98 L N 0.399 121.623 121.223 0.002 0.000 2.012 98 L HA 0.067 4.406 4.340 -0.000 0.000 0.210 98 L C 1.830 178.694 176.870 -0.011 0.000 1.073 98 L CA 1.554 56.393 54.840 -0.003 0.000 0.748 98 L CB -0.911 41.169 42.059 0.035 0.000 0.891 98 L HN 0.759 nan 8.230 nan 0.000 0.431 99 L N -1.493 119.733 121.223 0.006 0.000 1.990 99 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 99 L C 2.439 179.300 176.870 -0.015 0.000 1.072 99 L CA 2.350 57.187 54.840 -0.005 0.000 0.755 99 L CB -0.627 41.435 42.059 0.006 0.000 0.889 99 L HN 0.393 nan 8.230 nan 0.000 0.432 100 T N -1.532 113.013 114.554 -0.015 0.000 2.915 100 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 100 T C 1.644 176.321 174.700 -0.039 0.000 1.071 100 T CA 1.757 63.845 62.100 -0.019 0.000 1.132 100 T CB -0.157 68.702 68.868 -0.015 0.000 0.878 100 T HN 0.509 nan 8.240 nan 0.000 0.479 101 T N 0.856 115.369 114.554 -0.069 0.000 2.942 101 T HA 0.024 4.374 4.350 -0.000 0.000 0.265 101 T C 1.957 176.605 174.700 -0.086 0.000 1.062 101 T CA 0.691 62.710 62.100 -0.135 0.000 1.139 101 T CB -0.212 68.500 68.868 -0.260 0.000 0.883 101 T HN 0.174 nan 8.240 nan 0.000 0.468 102 V N 0.827 120.722 119.914 -0.033 0.000 2.427 102 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 102 V C 2.687 178.797 176.094 0.027 0.000 1.051 102 V CA 1.281 63.591 62.300 0.015 0.000 1.048 102 V CB -0.584 31.226 31.823 -0.022 0.000 0.666 102 V HN 0.589 nan 8.190 nan 0.000 0.456 103 C N -0.591 118.718 119.300 0.015 0.000 2.435 103 C HA -0.061 4.399 4.460 -0.000 0.000 0.279 103 C C 2.614 177.645 174.990 0.067 0.000 1.321 103 C CA 0.915 59.955 59.018 0.036 0.000 1.752 103 C CB -0.967 26.787 27.740 0.024 0.000 1.959 103 C HN 0.640 nan 8.230 nan 0.000 0.500 104 L N 0.873 122.120 121.223 0.041 0.000 2.044 104 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 104 L C 2.557 179.507 176.870 0.133 0.000 1.075 104 L CA 2.084 56.949 54.840 0.041 0.000 0.747 104 L CB -0.805 41.243 42.059 -0.019 0.000 0.903 104 L HN 0.221 nan 8.230 nan 0.000 0.435 105 T N -0.567 114.065 114.554 0.129 0.000 2.788 105 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 105 T C 1.243 176.065 174.700 0.205 0.000 1.044 105 T CA 1.284 63.495 62.100 0.185 0.000 1.139 105 T CB -0.581 68.408 68.868 0.202 0.000 0.867 105 T HN 0.555 nan 8.240 nan 0.000 0.454 106 G N 0.757 109.642 108.800 0.142 0.000 4.125 106 G HA2 0.321 4.281 3.960 -0.000 0.000 0.301 106 G HA3 0.321 4.281 3.960 -0.000 0.000 0.301 106 G C 0.796 175.704 174.900 0.015 0.000 1.273 106 G CA -0.428 44.700 45.100 0.048 0.000 1.095 106 G HN 0.619 nan 8.290 nan 0.000 0.582 107 Y N -0.725 119.561 120.300 -0.023 0.000 2.315 107 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 107 Y C 2.165 178.019 175.900 -0.076 0.000 1.154 107 Y CA 1.205 59.277 58.100 -0.046 0.000 1.229 107 Y CB -0.324 38.112 38.460 -0.040 0.000 0.980 107 Y HN 0.365 nan 8.280 nan 0.000 0.540 108 Q N 0.740 120.107 119.800 -0.722 0.000 2.297 108 Q HA -0.014 4.326 4.340 -0.000 0.000 0.204 108 Q C 1.051 176.868 176.000 -0.306 0.000 0.962 108 Q CA 1.207 56.682 55.803 -0.548 0.000 0.879 108 Q CB -0.000 28.366 28.738 -0.620 0.000 0.947 108 Q HN 0.602 nan 8.270 nan 0.000 0.462 109 K N -0.127 120.148 120.400 -0.208 0.000 2.455 109 K HA 0.169 4.489 4.320 -0.000 0.000 0.206 109 K C -0.652 175.942 176.600 -0.010 0.000 1.027 109 K CA -0.275 55.967 56.287 -0.074 0.000 1.113 109 K CB 0.694 33.192 32.500 -0.003 0.000 0.850 109 K HN -0.034 nan 8.250 nan 0.000 0.503 110 L N 1.268 122.390 121.223 -0.168 0.000 2.305 110 L HA 0.356 4.696 4.340 -0.000 0.000 0.281 110 L C -1.039 175.643 176.870 -0.312 0.000 1.085 110 L CA -0.073 54.716 54.840 -0.086 0.000 0.813 110 L CB 0.209 42.249 42.059 -0.031 0.000 1.157 110 L HN -0.050 nan 8.230 nan 0.000 0.436 111 F N 5.707 125.702 119.950 0.074 0.000 2.539 111 F HA 0.494 5.021 4.527 -0.000 0.000 0.328 111 F C -0.142 175.674 175.800 0.026 0.000 1.148 111 F CA -0.543 57.510 58.000 0.088 0.000 0.940 111 F CB 1.096 40.203 39.000 0.178 0.000 1.194 111 F HN 0.181 nan 8.300 nan 0.000 0.438 112 I N 3.896 124.500 120.570 0.057 0.000 2.336 112 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 112 I C -1.020 174.941 176.117 -0.260 0.000 0.991 112 I CA -0.545 60.749 61.300 -0.011 0.000 1.227 112 I CB 1.158 39.179 38.000 0.036 0.000 1.366 112 I HN 0.416 nan 8.210 nan 0.000 0.466 113 F N 6.957 126.916 119.950 0.015 0.000 2.363 113 F HA 0.392 4.919 4.527 -0.000 0.000 0.366 113 F C -2.205 173.552 175.800 -0.071 0.000 1.083 113 F CA -2.390 55.558 58.000 -0.086 0.000 1.176 113 F CB 0.544 39.402 39.000 -0.236 0.000 1.432 113 F HN 0.199 nan 8.300 nan 0.000 0.482 114 P HA -0.039 nan 4.420 nan 0.000 0.265 114 P C -0.513 176.772 177.300 -0.026 0.000 1.187 114 P CA 0.173 63.308 63.100 0.058 0.000 0.766 114 P CB 0.532 32.289 31.700 0.095 0.000 0.820 115 N N 3.460 122.155 118.700 -0.009 0.000 2.542 115 N HA 0.489 5.229 4.740 -0.000 0.000 0.288 115 N C -1.303 174.206 175.510 -0.001 0.000 1.115 115 N CA -0.370 52.655 53.050 -0.041 0.000 0.924 115 N CB 0.850 39.308 38.487 -0.048 0.000 1.526 115 N HN 0.405 nan 8.380 nan 0.000 0.515 116 M N 0.906 120.506 119.600 0.000 0.000 2.956 116 M HA 0.356 4.836 4.480 -0.000 0.000 0.272 116 M C -1.635 174.692 176.300 0.045 0.000 1.132 116 M CA -1.000 54.331 55.300 0.051 0.000 0.805 116 M CB 1.220 33.892 32.600 0.120 0.000 1.639 116 M HN 0.194 nan 8.290 nan 0.000 0.520 117 N N 0.855 119.596 118.700 0.068 0.000 2.479 117 N HA 0.079 4.819 4.740 -0.000 0.000 0.257 117 N C 0.483 176.052 175.510 0.098 0.000 1.232 117 N CA 0.015 53.104 53.050 0.064 0.000 0.920 117 N CB 1.203 39.730 38.487 0.067 0.000 1.105 117 N HN 0.795 nan 8.380 nan 0.000 0.444 118 I N 3.735 124.353 120.570 0.080 0.000 2.248 118 I HA -0.231 3.938 4.170 -0.000 0.000 0.248 118 I C 2.546 178.768 176.117 0.176 0.000 1.107 118 I CA 1.490 62.866 61.300 0.126 0.000 1.373 118 I CB -0.353 37.694 38.000 0.078 0.000 1.055 118 I HN 0.687 nan 8.210 nan 0.000 0.418 119 R N -0.234 120.337 120.500 0.118 0.000 2.115 119 R HA -0.143 4.197 4.340 -0.000 0.000 0.230 119 R C 2.188 178.554 176.300 0.109 0.000 1.111 119 R CA 1.675 57.834 56.100 0.099 0.000 0.976 119 R CB -0.216 30.125 30.300 0.069 0.000 0.870 119 R HN 0.359 nan 8.270 nan 0.000 0.445 120 M N -0.832 118.849 119.600 0.135 0.000 2.175 120 M HA -0.175 4.304 4.480 -0.000 0.000 0.264 120 M C 2.013 178.416 176.300 0.171 0.000 1.063 120 M CA 1.328 56.709 55.300 0.135 0.000 1.119 120 M CB -0.421 32.263 32.600 0.140 0.000 1.377 120 M HN 0.374 nan 8.290 nan 0.000 0.415 121 W N 1.063 122.370 121.300 0.012 0.000 2.364 121 W HA -0.117 4.543 4.660 -0.000 0.000 0.281 121 W C 1.576 178.089 176.519 -0.009 0.000 1.219 121 W CA 1.472 58.820 57.345 0.004 0.000 1.220 121 W CB -0.165 29.298 29.460 0.005 0.000 1.127 121 W HN 0.248 nan 8.180 nan 0.000 0.556 122 G N 0.677 109.470 108.800 -0.011 0.000 2.920 122 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.208 122 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.208 122 G C 0.558 175.354 174.900 -0.173 0.000 1.159 122 G CA -0.356 44.667 45.100 -0.128 0.000 0.784 122 G HN 0.093 nan 8.290 nan 0.000 0.535 123 N N 1.129 119.743 118.700 -0.144 0.000 2.447 123 N HA 0.056 4.796 4.740 -0.000 0.000 0.263 123 N C -1.441 173.899 175.510 -0.284 0.000 1.226 123 N CA -1.111 51.849 53.050 -0.151 0.000 0.906 123 N CB 1.879 40.354 38.487 -0.020 0.000 1.060 123 N HN -0.098 nan 8.380 nan 0.000 0.468 124 P HA -0.101 nan 4.420 nan 0.000 0.215 124 P C 0.819 177.812 177.300 -0.511 0.000 1.153 124 P CA 1.518 64.275 63.100 -0.572 0.000 0.853 124 P CB 0.006 31.208 31.700 -0.830 0.000 0.788 125 F N -1.364 118.540 119.950 -0.078 0.000 2.186 125 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 125 F C 2.241 177.992 175.800 -0.082 0.000 1.090 125 F CA 0.344 58.304 58.000 -0.067 0.000 1.307 125 F CB -1.334 37.638 39.000 -0.046 0.000 1.019 125 F HN -0.140 nan 8.300 nan 0.000 0.489 126 L N 0.289 121.525 121.223 0.022 0.000 2.005 126 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 126 L C 2.422 179.202 176.870 -0.150 0.000 1.072 126 L CA 1.816 56.628 54.840 -0.046 0.000 0.744 126 L CB -0.948 41.064 42.059 -0.078 0.000 0.895 126 L HN 0.005 nan 8.230 nan 0.000 0.433 127 Q N 0.223 119.867 119.800 -0.260 0.000 2.096 127 Q HA -0.284 4.056 4.340 -0.000 0.000 0.204 127 Q C 2.344 178.237 176.000 -0.178 0.000 0.982 127 Q CA 2.038 57.658 55.803 -0.305 0.000 0.850 127 Q CB -0.443 28.083 28.738 -0.354 0.000 0.901 127 Q HN 0.617 nan 8.270 nan 0.000 0.422 128 K N 0.635 120.957 120.400 -0.130 0.000 2.097 128 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 128 K C 1.595 178.169 176.600 -0.044 0.000 1.049 128 K CA 1.432 57.675 56.287 -0.073 0.000 0.933 128 K CB -0.015 32.462 32.500 -0.037 0.000 0.717 128 K HN 0.248 nan 8.250 nan 0.000 0.442 129 N N 0.085 118.767 118.700 -0.031 0.000 2.270 129 N HA -0.062 4.678 4.740 -0.000 0.000 0.181 129 N C 1.726 177.222 175.510 -0.024 0.000 1.016 129 N CA 0.929 53.970 53.050 -0.015 0.000 0.870 129 N CB 0.015 38.505 38.487 0.003 0.000 0.979 129 N HN 0.144 nan 8.380 nan 0.000 0.431 130 I N 1.142 121.683 120.570 -0.049 0.000 2.315 130 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 130 I C 1.426 177.528 176.117 -0.024 0.000 1.117 130 I CA 1.044 62.324 61.300 -0.033 0.000 1.404 130 I CB -0.189 37.765 38.000 -0.076 0.000 1.071 130 I HN 0.119 nan 8.210 nan 0.000 0.419 131 D N 0.696 121.069 120.400 -0.044 0.000 2.117 131 D HA -0.169 4.470 4.640 -0.000 0.000 0.197 131 D C 2.022 178.310 176.300 -0.019 0.000 0.987 131 D CA 1.043 55.024 54.000 -0.031 0.000 0.829 131 D CB -0.328 40.446 40.800 -0.043 0.000 0.961 131 D HN 0.151 nan 8.370 nan 0.000 0.460 132 L N 0.709 121.920 121.223 -0.020 0.000 2.042 132 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 132 L C 2.175 179.039 176.870 -0.009 0.000 1.076 132 L CA 1.363 56.194 54.840 -0.015 0.000 0.749 132 L CB -0.536 41.513 42.059 -0.016 0.000 0.893 132 L HN 0.018 nan 8.230 nan 0.000 0.432 133 L N -0.939 120.282 121.223 -0.004 0.000 2.027 133 L HA -0.230 4.110 4.340 -0.000 0.000 0.206 133 L C 2.588 179.462 176.870 0.007 0.000 1.074 133 L CA 1.497 56.340 54.840 0.005 0.000 0.745 133 L CB -0.556 41.511 42.059 0.013 0.000 0.898 133 L HN 0.214 nan 8.230 nan 0.000 0.433 134 K N 0.234 120.639 120.400 0.009 0.000 2.057 134 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 134 K C 1.493 178.095 176.600 0.004 0.000 1.049 134 K CA 1.586 57.880 56.287 0.011 0.000 0.931 134 K CB -0.298 32.214 32.500 0.019 0.000 0.714 134 K HN 0.425 nan 8.250 nan 0.000 0.440 135 N N 0.922 119.622 118.700 0.000 0.000 2.575 135 N HA -0.033 4.707 4.740 -0.000 0.000 0.192 135 N C 0.201 175.712 175.510 0.001 0.000 1.200 135 N CA 0.009 53.058 53.050 -0.002 0.000 0.897 135 N CB 0.153 38.636 38.487 -0.006 0.000 0.990 135 N HN 0.167 nan 8.380 nan 0.000 0.449 136 N N 0.630 119.334 118.700 0.006 0.000 2.377 136 N HA 0.032 4.772 4.740 -0.000 0.000 0.259 136 N C -0.962 174.573 175.510 0.042 0.000 1.332 136 N CA 0.113 53.175 53.050 0.020 0.000 0.877 136 N CB 0.969 39.462 38.487 0.010 0.000 1.299 136 N HN -0.004 nan 8.380 nan 0.000 0.501 137 D N -0.374 120.032 120.400 0.010 0.000 3.090 137 D HA -0.127 4.513 4.640 -0.000 0.000 0.215 137 D C -0.670 175.594 176.300 -0.059 0.000 1.140 137 D CA 0.659 54.647 54.000 -0.021 0.000 0.937 137 D CB -0.985 39.809 40.800 -0.010 0.000 1.108 137 D HN 0.038 nan 8.370 nan 0.000 0.420 138 V N 0.461 120.354 119.914 -0.036 0.000 2.370 138 V HA 0.269 4.389 4.120 -0.000 0.000 0.279 138 V C 0.552 176.597 176.094 -0.082 0.000 1.029 138 V CA -0.638 61.620 62.300 -0.069 0.000 0.870 138 V CB 1.673 33.493 31.823 -0.004 0.000 0.984 138 V HN -0.046 nan 8.190 nan 0.000 0.451 139 K N 4.069 124.353 120.400 -0.193 0.000 2.378 139 K HA 0.377 4.697 4.320 -0.000 0.000 0.288 139 K C -0.635 176.069 176.600 0.173 0.000 1.057 139 K CA 0.133 56.383 56.287 -0.061 0.000 0.971 139 K CB 0.819 33.092 32.500 -0.378 0.000 0.975 139 K HN 0.456 nan 8.250 nan 0.000 0.475 140 V N 4.898 124.957 119.914 0.243 0.000 2.376 140 V HA 0.172 4.292 4.120 -0.000 0.000 0.287 140 V C -0.679 175.434 176.094 0.033 0.000 1.015 140 V CA -1.110 61.265 62.300 0.126 0.000 0.834 140 V CB 0.427 32.304 31.823 0.091 0.000 1.001 140 V HN 0.626 nan 8.190 nan 0.000 0.428 141 Y N 3.420 123.401 120.300 -0.531 0.000 2.480 141 Y HA 0.220 4.770 4.550 -0.000 0.000 0.338 141 Y C 0.993 176.671 175.900 -0.370 0.000 1.220 141 Y CA 0.380 57.921 58.100 -0.931 0.000 1.430 141 Y CB 1.026 38.679 38.460 -1.345 0.000 1.311 141 Y HN 0.620 nan 8.280 nan 0.000 0.575 142 S N 8.074 123.321 115.700 -0.755 0.000 2.416 142 S HA 0.235 4.705 4.470 -0.000 0.000 0.287 142 S C -2.586 171.808 174.600 -0.343 0.000 1.139 142 S CA -1.219 56.747 58.200 -0.391 0.000 1.058 142 S CB 0.410 63.411 63.200 -0.331 0.000 0.967 142 S HN 0.484 nan 8.310 nan 0.000 0.495 143 P HA -0.039 nan 4.420 nan 0.000 0.255 143 P C -0.541 176.666 177.300 -0.154 0.000 1.161 143 P CA 0.160 63.109 63.100 -0.250 0.000 0.768 143 P CB 0.148 31.382 31.700 -0.778 0.000 0.746 144 D N 3.774 124.193 120.400 0.032 0.000 2.458 144 D HA 0.122 4.762 4.640 -0.000 0.000 0.243 144 D C 0.607 176.871 176.300 -0.060 0.000 1.146 144 D CA 0.894 54.903 54.000 0.015 0.000 0.877 144 D CB 0.325 41.177 40.800 0.087 0.000 1.176 144 D HN 0.258 nan 8.370 nan 0.000 0.461 145 M N 2.028 121.592 119.600 -0.061 0.000 2.796 145 M HA 0.411 4.891 4.480 -0.000 0.000 0.303 145 M C 0.128 176.409 176.300 -0.032 0.000 1.240 145 M CA -0.831 54.431 55.300 -0.062 0.000 0.831 145 M CB 2.387 34.943 32.600 -0.073 0.000 1.750 145 M HN 0.462 nan 8.290 nan 0.000 0.484 159 N N 1.229 119.924 118.700 -0.010 0.000 2.516 159 N HA 0.340 5.080 4.740 -0.000 0.000 0.268 159 N C -1.066 174.413 175.510 -0.052 0.000 1.096 159 N CA -0.873 52.165 53.050 -0.020 0.000 0.954 159 N CB 1.073 39.556 38.487 -0.008 0.000 1.676 159 N HN 0.402 nan 8.380 nan 0.000 0.490 160 I N -1.054 119.463 120.570 -0.089 0.000 2.581 160 I HA 0.756 4.926 4.170 -0.000 0.000 0.288 160 I C 0.143 176.210 176.117 -0.084 0.000 1.047 160 I CA 0.050 61.268 61.300 -0.137 0.000 1.374 160 I CB 1.100 38.936 38.000 -0.274 0.000 1.423 160 I HN 0.709 nan 8.210 nan 0.000 0.549 161 T N 2.816 117.329 114.554 -0.069 0.000 2.887 161 T HA 0.547 4.897 4.350 -0.000 0.000 0.292 161 T C 0.113 174.796 174.700 -0.028 0.000 1.087 161 T CA -1.177 60.901 62.100 -0.036 0.000 1.009 161 T CB 1.106 69.961 68.868 -0.021 0.000 1.203 161 T HN 0.626 nan 8.240 nan 0.000 0.518 162 M N 1.379 120.974 119.600 -0.009 0.000 2.250 162 M HA 0.245 4.724 4.480 -0.000 0.000 0.325 162 M C -2.239 174.064 176.300 0.006 0.000 1.084 162 M CA -1.825 53.479 55.300 0.006 0.000 1.161 162 M CB -0.569 32.077 32.600 0.077 0.000 1.481 162 M HN 0.476 nan 8.290 nan 0.000 0.449 163 P HA 0.022 nan 4.420 nan 0.000 0.265 163 P C -0.151 177.126 177.300 -0.037 0.000 1.222 163 P CA -0.025 62.992 63.100 -0.139 0.000 0.767 163 P CB 0.065 31.505 31.700 -0.433 0.000 0.801 164 N N 4.259 122.929 118.700 -0.049 0.000 2.412 164 N HA -0.073 4.667 4.740 -0.000 0.000 0.254 164 N C 1.170 176.625 175.510 -0.093 0.000 1.232 164 N CA 0.080 53.092 53.050 -0.064 0.000 0.880 164 N CB 0.473 38.947 38.487 -0.021 0.000 1.076 164 N HN 0.324 nan 8.380 nan 0.000 0.458 165 I N 3.535 124.014 120.570 -0.152 0.000 2.361 165 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 165 I C 1.872 177.922 176.117 -0.113 0.000 1.133 165 I CA 1.661 62.867 61.300 -0.157 0.000 1.413 165 I CB -0.492 37.372 38.000 -0.226 0.000 1.073 165 I HN 0.780 nan 8.210 nan 0.000 0.424 166 E N 0.190 120.345 120.200 -0.075 0.000 2.285 166 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 166 E C 1.428 178.028 176.600 -0.000 0.000 0.997 166 E CA 1.072 57.445 56.400 -0.046 0.000 0.845 166 E CB -0.560 29.129 29.700 -0.018 0.000 0.782 166 E HN 0.637 nan 8.360 nan 0.000 0.491 167 N N 0.684 119.397 118.700 0.021 0.000 2.207 167 N HA -0.105 4.635 4.740 -0.000 0.000 0.182 167 N C 2.145 177.743 175.510 0.145 0.000 1.020 167 N CA 1.030 54.150 53.050 0.117 0.000 0.858 167 N CB 0.165 38.742 38.487 0.151 0.000 0.991 167 N HN 0.059 nan 8.380 nan 0.000 0.427 168 V N 1.291 121.195 119.914 -0.016 0.000 2.343 168 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 168 V C 2.071 178.222 176.094 0.095 0.000 1.051 168 V CA 1.382 63.683 62.300 0.003 0.000 1.036 168 V CB -0.435 31.096 31.823 -0.487 0.000 0.654 168 V HN 0.194 nan 8.190 nan 0.000 0.451 169 L N 1.277 122.480 121.223 -0.034 0.000 2.013 169 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 169 L C 2.310 179.157 176.870 -0.039 0.000 1.073 169 L CA 2.702 57.485 54.840 -0.095 0.000 0.753 169 L CB -1.346 40.592 42.059 -0.202 0.000 0.890 169 L HN 0.501 nan 8.230 nan 0.000 0.432 170 N N -1.918 116.812 118.700 0.051 0.000 2.120 170 N HA -0.243 4.497 4.740 -0.000 0.000 0.188 170 N C 1.817 177.439 175.510 0.187 0.000 1.024 170 N CA 1.188 54.297 53.050 0.099 0.000 0.852 170 N CB -0.238 38.330 38.487 0.135 0.000 1.003 170 N HN 0.259 nan 8.380 nan 0.000 0.424 171 F N 1.460 121.501 119.950 0.152 0.000 2.171 171 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 171 F C 1.922 177.826 175.800 0.173 0.000 1.090 171 F CA 0.917 59.056 58.000 0.230 0.000 1.293 171 F CB -0.225 39.023 39.000 0.412 0.000 1.013 171 F HN -0.201 nan 8.300 nan 0.000 0.486 172 V N -0.264 119.658 119.914 0.013 0.000 2.302 172 V HA -0.217 3.903 4.120 -0.000 0.000 0.243 172 V C 2.291 178.233 176.094 -0.252 0.000 1.036 172 V CA 1.122 63.158 62.300 -0.440 0.000 1.020 172 V CB -0.575 30.918 31.823 -0.551 0.000 0.657 172 V HN 0.193 nan 8.190 nan 0.000 0.453 173 L N 0.094 121.191 121.223 -0.209 0.000 1.993 173 L HA 0.029 4.369 4.340 -0.000 0.000 0.206 173 L C 1.530 178.380 176.870 -0.034 0.000 1.074 173 L CA 1.405 56.130 54.840 -0.191 0.000 0.746 173 L CB -1.678 40.141 42.059 -0.400 0.000 0.896 173 L HN 0.509 nan 8.230 nan 0.000 0.435 174 N N 0.000 118.688 118.700 -0.019 0.000 1.763 174 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 174 N CA 0.000 53.065 53.050 0.026 0.000 0.885 174 N CB 0.000 38.513 38.487 0.043 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667