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 1pvu_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHPDLNKLLE LWPHIQEYQD LALKHGINDI FQDNGGKLLQ VLLITGLTVL DATA SEQUENCE PGXXGNDAVD NAGQEYELKS INIDLTKGFS THHHMNPVII AKYRQVPWIF DATA SEQUENCE AIYRGIAIEA IYRLEPKDLE FYYDKWERKW YSDGHKDINN PKIPVKYVME DATA SEQUENCE HGTKIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.681 174.600 0.134 0.000 1.055 2 S CA 0.000 58.239 58.200 0.066 0.000 1.107 2 S CB 0.000 63.229 63.200 0.048 0.000 0.593 3 H N 0.521 119.593 119.070 0.002 0.000 3.057 3 H HA 0.272 4.826 4.556 -0.004 0.000 0.295 3 H C -2.624 172.707 175.328 0.005 0.000 1.131 3 H CA -0.849 55.199 56.048 0.001 0.000 1.560 3 H CB 1.537 31.297 29.762 -0.003 0.000 2.108 3 H HN 0.292 nan 8.280 nan 0.000 0.487 4 P HA -0.163 nan 4.420 nan 0.000 0.215 4 P C 0.584 177.954 177.300 0.117 0.000 1.157 4 P CA 1.571 64.677 63.100 0.009 0.000 0.868 4 P CB 0.475 32.129 31.700 -0.076 0.000 0.788 5 D N -0.562 119.980 120.400 0.237 0.000 2.183 5 D HA -0.069 4.569 4.640 -0.004 0.000 0.203 5 D C 1.976 178.396 176.300 0.200 0.000 0.969 5 D CA 0.509 54.657 54.000 0.247 0.000 0.842 5 D CB -0.886 40.087 40.800 0.288 0.000 0.957 5 D HN 0.080 nan 8.370 nan 0.000 0.484 6 L N 0.558 121.938 121.223 0.262 0.000 2.217 6 L HA -0.057 4.281 4.340 -0.004 0.000 0.211 6 L C 1.366 178.274 176.870 0.064 0.000 1.107 6 L CA 1.196 56.045 54.840 0.016 0.000 0.783 6 L CB -0.204 41.789 42.059 -0.111 0.000 0.919 6 L HN -0.112 nan 8.230 nan 0.000 0.442 7 N N -0.081 118.682 118.700 0.105 0.000 2.188 7 N HA -0.151 4.586 4.740 -0.004 0.000 0.184 7 N C 1.673 177.232 175.510 0.081 0.000 1.018 7 N CA 1.235 54.333 53.050 0.079 0.000 0.858 7 N CB -0.096 38.435 38.487 0.072 0.000 0.989 7 N HN 0.339 nan 8.380 nan 0.000 0.426 8 K N 0.098 120.551 120.400 0.088 0.000 2.057 8 K HA -0.016 4.302 4.320 -0.004 0.000 0.206 8 K C 1.748 178.415 176.600 0.111 0.000 1.050 8 K CA 0.448 56.789 56.287 0.090 0.000 0.935 8 K CB -0.230 32.319 32.500 0.080 0.000 0.715 8 K HN 0.008 nan 8.250 nan 0.000 0.439 9 L N 1.153 122.438 121.223 0.102 0.000 2.042 9 L HA -0.166 4.171 4.340 -0.004 0.000 0.210 9 L C 1.984 178.956 176.870 0.170 0.000 1.076 9 L CA 1.451 56.370 54.840 0.132 0.000 0.749 9 L CB -0.510 41.579 42.059 0.050 0.000 0.893 9 L HN 0.144 nan 8.230 nan 0.000 0.432 10 L N -0.526 120.764 121.223 0.111 0.000 2.093 10 L HA -0.169 4.168 4.340 -0.004 0.000 0.208 10 L C 2.437 179.392 176.870 0.143 0.000 1.085 10 L CA 1.919 56.827 54.840 0.114 0.000 0.755 10 L CB -0.866 41.234 42.059 0.068 0.000 0.904 10 L HN 0.540 nan 8.230 nan 0.000 0.435 11 E N -0.792 119.489 120.200 0.136 0.000 2.158 11 E HA -0.144 4.204 4.350 -0.004 0.000 0.191 11 E C 2.064 178.796 176.600 0.219 0.000 0.982 11 E CA 0.917 57.406 56.400 0.149 0.000 0.823 11 E CB 0.017 29.786 29.700 0.115 0.000 0.766 11 E HN 0.601 nan 8.360 nan 0.000 0.468 12 L N -0.144 121.214 121.223 0.226 0.000 2.202 12 L HA -0.031 4.307 4.340 -0.004 0.000 0.205 12 L C 2.563 179.591 176.870 0.264 0.000 1.083 12 L CA 0.392 55.394 54.840 0.271 0.000 0.790 12 L CB -0.651 41.519 42.059 0.184 0.000 0.942 12 L HN 0.348 nan 8.230 nan 0.000 0.452 13 W N 2.875 124.232 121.300 0.095 0.000 2.325 13 W HA -0.169 4.489 4.660 -0.004 0.000 0.299 13 W C -0.633 175.900 176.519 0.022 0.000 1.215 13 W CA 1.752 59.139 57.345 0.070 0.000 1.244 13 W CB -1.293 28.195 29.460 0.047 0.000 1.140 13 W HN 0.099 nan 8.180 nan 0.000 0.523 14 P HA -0.240 nan 4.420 nan 0.000 0.222 14 P C 0.680 177.735 177.300 -0.409 0.000 1.157 14 P CA 2.885 65.813 63.100 -0.287 0.000 0.905 14 P CB -0.406 31.066 31.700 -0.380 0.000 0.792 15 H N -2.674 116.324 119.070 -0.120 0.000 2.482 15 H HA 0.044 4.598 4.556 -0.004 0.000 0.286 15 H C 1.783 177.006 175.328 -0.175 0.000 1.017 15 H CA 0.364 56.347 56.048 -0.108 0.000 1.322 15 H CB -0.428 29.294 29.762 -0.068 0.000 1.426 15 H HN 0.061 nan 8.280 nan 0.000 0.546 16 I N 0.815 121.239 120.570 -0.244 0.000 2.252 16 I HA -0.190 3.978 4.170 -0.004 0.000 0.245 16 I C 2.334 178.182 176.117 -0.447 0.000 1.102 16 I CA 1.166 62.236 61.300 -0.382 0.000 1.385 16 I CB -0.918 36.666 38.000 -0.693 0.000 1.064 16 I HN 0.268 nan 8.210 nan 0.000 0.414 17 Q N 1.330 120.744 119.800 -0.642 0.000 2.050 17 Q HA -0.235 4.103 4.340 -0.004 0.000 0.202 17 Q C 2.191 178.088 176.000 -0.173 0.000 0.980 17 Q CA 1.960 57.542 55.803 -0.369 0.000 0.840 17 Q CB -0.307 28.264 28.738 -0.278 0.000 0.898 17 Q HN 0.520 nan 8.270 nan 0.000 0.424 18 E N -1.533 118.587 120.200 -0.134 0.000 2.110 18 E HA -0.223 4.125 4.350 -0.004 0.000 0.193 18 E C 1.634 178.236 176.600 0.003 0.000 0.988 18 E CA 1.077 57.447 56.400 -0.050 0.000 0.804 18 E CB -0.266 29.416 29.700 -0.029 0.000 0.745 18 E HN 0.524 nan 8.360 nan 0.000 0.458 19 Y N 0.788 121.010 120.300 -0.130 0.000 2.352 19 Y HA -0.187 4.361 4.550 -0.004 0.000 0.292 19 Y C 2.231 178.043 175.900 -0.147 0.000 1.136 19 Y CA 1.779 59.806 58.100 -0.120 0.000 1.227 19 Y CB 0.008 38.397 38.460 -0.118 0.000 0.991 19 Y HN 0.089 nan 8.280 nan 0.000 0.545 20 Q N 0.410 120.139 119.800 -0.118 0.000 2.123 20 Q HA -0.133 4.205 4.340 -0.004 0.000 0.199 20 Q C 1.545 177.456 176.000 -0.148 0.000 0.966 20 Q CA 2.057 57.746 55.803 -0.189 0.000 0.845 20 Q CB -0.310 28.321 28.738 -0.178 0.000 0.907 20 Q HN 0.382 nan 8.270 nan 0.000 0.439 21 D N -0.129 120.209 120.400 -0.103 0.000 2.097 21 D HA -0.154 4.484 4.640 -0.004 0.000 0.195 21 D C 1.688 177.945 176.300 -0.072 0.000 0.989 21 D CA 0.858 54.816 54.000 -0.070 0.000 0.827 21 D CB -0.265 40.506 40.800 -0.048 0.000 0.966 21 D HN 0.236 nan 8.370 nan 0.000 0.456 22 L N 1.062 122.226 121.223 -0.098 0.000 2.013 22 L HA -0.136 4.202 4.340 -0.004 0.000 0.212 22 L C 2.161 178.990 176.870 -0.068 0.000 1.073 22 L CA 1.726 56.515 54.840 -0.085 0.000 0.753 22 L CB -1.049 40.905 42.059 -0.175 0.000 0.890 22 L HN -0.003 nan 8.230 nan 0.000 0.432 23 A N -1.337 121.357 122.820 -0.210 0.000 2.015 23 A HA -0.130 4.187 4.320 -0.004 0.000 0.219 23 A C 2.279 179.823 177.584 -0.066 0.000 1.163 23 A CA 1.536 53.467 52.037 -0.178 0.000 0.646 23 A CB -0.621 18.217 19.000 -0.270 0.000 0.806 23 A HN 0.482 nan 8.150 nan 0.000 0.448 24 L N -0.799 120.383 121.223 -0.068 0.000 2.072 24 L HA -0.146 4.191 4.340 -0.004 0.000 0.205 24 L C 2.436 179.276 176.870 -0.049 0.000 1.079 24 L CA 1.419 56.228 54.840 -0.052 0.000 0.752 24 L CB -0.373 41.655 42.059 -0.051 0.000 0.906 24 L HN 0.295 nan 8.230 nan 0.000 0.436 25 K N -0.815 119.558 120.400 -0.044 0.000 2.218 25 K HA -0.179 4.139 4.320 -0.004 0.000 0.205 25 K C 1.283 177.718 176.600 -0.274 0.000 1.046 25 K CA 1.030 57.242 56.287 -0.126 0.000 0.933 25 K CB -0.127 32.312 32.500 -0.100 0.000 0.728 25 K HN 0.472 nan 8.250 nan 0.000 0.454 26 H N -1.335 117.682 119.070 -0.088 0.000 2.592 26 H HA 0.124 4.678 4.556 -0.004 0.000 0.279 26 H C 0.790 176.075 175.328 -0.072 0.000 1.089 26 H CA 0.549 56.549 56.048 -0.081 0.000 1.150 26 H CB 1.153 30.856 29.762 -0.099 0.000 1.575 26 H HN 0.410 nan 8.280 nan 0.000 0.547 27 G N 1.714 110.503 108.800 -0.017 0.000 2.136 27 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.242 27 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.242 27 G C 0.053 174.941 174.900 -0.020 0.000 0.989 27 G CA -0.036 45.051 45.100 -0.022 0.000 0.682 27 G HN 0.319 nan 8.290 nan 0.000 0.522 28 I N 0.818 121.370 120.570 -0.029 0.000 2.339 28 I HA 0.292 4.460 4.170 -0.004 0.000 0.290 28 I C 1.190 177.273 176.117 -0.056 0.000 0.994 28 I CA -0.951 60.321 61.300 -0.046 0.000 1.191 28 I CB 1.237 39.196 38.000 -0.069 0.000 1.343 28 I HN -0.020 nan 8.210 nan 0.000 0.458 29 N N 3.201 121.876 118.700 -0.042 0.000 2.300 29 N HA -0.063 4.674 4.740 -0.004 0.000 0.179 29 N C -0.124 175.356 175.510 -0.050 0.000 1.016 29 N CA 1.075 54.102 53.050 -0.039 0.000 0.876 29 N CB 0.178 38.653 38.487 -0.020 0.000 0.979 29 N HN 0.559 nan 8.380 nan 0.000 0.432 30 D N -0.254 120.111 120.400 -0.058 0.000 2.602 30 D HA 0.140 4.778 4.640 -0.004 0.000 0.245 30 D C 1.250 177.471 176.300 -0.133 0.000 1.325 30 D CA -0.441 53.511 54.000 -0.080 0.000 0.952 30 D CB 1.091 41.888 40.800 -0.005 0.000 1.317 30 D HN 0.030 nan 8.370 nan 0.000 0.577 31 I N -0.258 120.140 120.570 -0.288 0.000 2.530 31 I HA -0.065 4.103 4.170 -0.004 0.000 0.257 31 I C 0.517 176.523 176.117 -0.184 0.000 1.179 31 I CA 0.945 62.066 61.300 -0.298 0.000 1.440 31 I CB -0.358 37.393 38.000 -0.415 0.000 1.087 31 I HN 0.111 nan 8.210 nan 0.000 0.440 32 F N 0.988 120.973 119.950 0.059 0.000 2.660 32 F HA 0.287 4.812 4.527 -0.004 0.000 0.302 32 F C 2.117 177.939 175.800 0.036 0.000 1.103 32 F CA 0.005 58.037 58.000 0.054 0.000 1.340 32 F CB -0.422 38.621 39.000 0.072 0.000 1.048 32 F HN 0.174 nan 8.300 nan 0.000 0.551 33 Q N -0.910 118.985 119.800 0.158 0.000 2.580 33 Q HA 0.121 4.459 4.340 -0.004 0.000 0.239 33 Q C -0.027 176.010 176.000 0.061 0.000 0.873 33 Q CA 0.431 56.297 55.803 0.105 0.000 0.951 33 Q CB 0.898 29.682 28.738 0.077 0.000 1.172 33 Q HN 0.129 nan 8.270 nan 0.000 0.616 34 D N 0.844 121.265 120.400 0.036 0.000 2.749 34 D HA 0.201 4.839 4.640 -0.004 0.000 0.338 34 D C -1.018 175.286 176.300 0.007 0.000 1.236 34 D CA -0.071 53.941 54.000 0.020 0.000 0.845 34 D CB 0.387 41.195 40.800 0.014 0.000 1.080 34 D HN 0.242 nan 8.370 nan 0.000 0.497 35 N N -0.093 118.613 118.700 0.010 0.000 2.714 35 N HA -0.203 4.535 4.740 -0.004 0.000 0.250 35 N C 1.457 176.960 175.510 -0.012 0.000 1.117 35 N CA 0.528 53.568 53.050 -0.016 0.000 0.719 35 N CB -0.611 37.839 38.487 -0.062 0.000 1.081 35 N HN 0.471 nan 8.380 nan 0.000 0.557 36 G N -0.280 108.521 108.800 0.002 0.000 2.448 36 G HA2 -0.146 3.812 3.960 -0.004 0.000 0.219 36 G HA3 -0.146 3.812 3.960 -0.004 0.000 0.219 36 G C 1.451 176.342 174.900 -0.016 0.000 1.127 36 G CA 0.985 46.074 45.100 -0.020 0.000 0.766 36 G HN 0.495 nan 8.290 nan 0.000 0.552 37 G N 0.019 108.841 108.800 0.037 0.000 2.511 37 G HA2 -0.003 3.954 3.960 -0.004 0.000 0.217 37 G HA3 -0.003 3.954 3.960 -0.004 0.000 0.217 37 G C 1.729 176.723 174.900 0.157 0.000 1.133 37 G CA 0.716 45.908 45.100 0.153 0.000 0.792 37 G HN 0.438 nan 8.290 nan 0.000 0.539 38 K N -0.560 119.868 120.400 0.047 0.000 2.029 38 K HA 0.124 4.441 4.320 -0.004 0.000 0.205 38 K C 2.279 178.941 176.600 0.102 0.000 1.042 38 K CA 0.528 56.816 56.287 0.002 0.000 0.949 38 K CB -0.337 31.965 32.500 -0.331 0.000 0.740 38 K HN 0.208 nan 8.250 nan 0.000 0.442 39 L N 1.911 123.159 121.223 0.041 0.000 2.081 39 L HA -0.182 4.155 4.340 -0.004 0.000 0.212 39 L C 2.051 178.929 176.870 0.014 0.000 1.080 39 L CA 1.357 56.229 54.840 0.053 0.000 0.754 39 L CB -0.531 41.535 42.059 0.011 0.000 0.893 39 L HN 0.121 nan 8.230 nan 0.000 0.433 40 L N -0.706 120.498 121.223 -0.031 0.000 2.187 40 L HA -0.260 4.078 4.340 -0.004 0.000 0.213 40 L C 2.441 179.248 176.870 -0.104 0.000 1.100 40 L CA 1.756 56.519 54.840 -0.128 0.000 0.765 40 L CB -0.530 41.366 42.059 -0.271 0.000 0.904 40 L HN 0.470 nan 8.230 nan 0.000 0.437 41 Q N -1.561 118.249 119.800 0.016 0.000 2.046 41 Q HA -0.166 4.171 4.340 -0.004 0.000 0.200 41 Q C 2.209 178.153 176.000 -0.094 0.000 0.975 41 Q CA 1.834 57.637 55.803 0.001 0.000 0.836 41 Q CB -0.235 28.570 28.738 0.111 0.000 0.896 41 Q HN 0.451 nan 8.270 nan 0.000 0.428 42 V N 1.264 121.157 119.914 -0.034 0.000 2.287 42 V HA -0.272 3.846 4.120 -0.004 0.000 0.248 42 V C 2.170 178.193 176.094 -0.119 0.000 1.053 42 V CA 1.669 63.918 62.300 -0.084 0.000 1.027 42 V CB -0.508 31.314 31.823 -0.003 0.000 0.646 42 V HN 0.339 nan 8.190 nan 0.000 0.447 43 L N -0.911 120.248 121.223 -0.108 0.000 2.109 43 L HA -0.106 4.232 4.340 -0.004 0.000 0.207 43 L C 2.318 179.090 176.870 -0.164 0.000 1.086 43 L CA 1.191 55.961 54.840 -0.117 0.000 0.760 43 L CB -0.515 41.491 42.059 -0.089 0.000 0.910 43 L HN 0.284 nan 8.230 nan 0.000 0.437 44 L N -0.570 120.518 121.223 -0.225 0.000 2.156 44 L HA -0.150 4.188 4.340 -0.004 0.000 0.208 44 L C 2.435 179.210 176.870 -0.160 0.000 1.095 44 L CA 1.068 55.779 54.840 -0.216 0.000 0.770 44 L CB -0.303 41.614 42.059 -0.238 0.000 0.914 44 L HN 0.223 nan 8.230 nan 0.000 0.439 45 I N -0.516 119.934 120.570 -0.200 0.000 2.133 45 I HA -0.255 3.913 4.170 -0.004 0.000 0.238 45 I C 2.529 178.552 176.117 -0.156 0.000 1.074 45 I CA 1.550 62.711 61.300 -0.232 0.000 1.342 45 I CB -0.333 37.400 38.000 -0.444 0.000 1.053 45 I HN 0.127 nan 8.210 nan 0.000 0.404 46 T N -0.221 114.238 114.554 -0.158 0.000 2.915 46 T HA -0.026 4.321 4.350 -0.004 0.000 0.269 46 T C 1.353 175.989 174.700 -0.106 0.000 1.071 46 T CA 1.277 63.295 62.100 -0.137 0.000 1.132 46 T CB -0.292 68.476 68.868 -0.166 0.000 0.878 46 T HN 0.720 nan 8.240 nan 0.000 0.479 47 G N 0.866 109.616 108.800 -0.082 0.000 2.153 47 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.252 47 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.252 47 G C 0.173 175.053 174.900 -0.034 0.000 0.994 47 G CA 0.256 45.333 45.100 -0.038 0.000 0.698 47 G HN 0.507 nan 8.290 nan 0.000 0.521 48 L N -0.349 120.834 121.223 -0.067 0.000 2.479 48 L HA 0.637 4.975 4.340 -0.004 0.000 0.249 48 L C 0.729 177.599 176.870 -0.000 0.000 1.178 48 L CA -0.196 54.610 54.840 -0.057 0.000 0.811 48 L CB 1.048 43.026 42.059 -0.134 0.000 1.187 48 L HN 0.128 nan 8.230 nan 0.000 0.480 49 T N 0.610 115.171 114.554 0.011 0.000 2.841 49 T HA 0.402 4.750 4.350 -0.004 0.000 0.285 49 T C -0.474 174.236 174.700 0.015 0.000 0.991 49 T CA -0.509 61.603 62.100 0.020 0.000 0.966 49 T CB 1.714 70.590 68.868 0.014 0.000 0.962 49 T HN 0.341 nan 8.240 nan 0.000 0.438 50 V N 2.890 122.810 119.914 0.010 0.000 2.775 50 V HA 0.593 4.711 4.120 -0.004 0.000 0.299 50 V C 0.101 176.197 176.094 0.003 0.000 1.062 50 V CA -0.757 61.545 62.300 0.004 0.000 1.063 50 V CB 0.191 32.013 31.823 -0.001 0.000 0.994 50 V HN 0.717 nan 8.190 nan 0.000 0.483 51 L N 3.105 124.329 121.223 0.002 0.000 2.331 51 L HA 0.666 5.003 4.340 -0.004 0.000 0.268 51 L C -2.073 174.794 176.870 -0.005 0.000 1.015 51 L CA -1.721 53.119 54.840 -0.001 0.000 0.807 51 L CB 1.751 43.811 42.059 0.001 0.000 1.293 51 L HN 0.556 nan 8.230 nan 0.000 0.451 52 P HA 0.525 nan 4.420 nan 0.000 0.283 52 P C -0.317 176.979 177.300 -0.008 0.000 1.278 52 P CA -0.138 62.958 63.100 -0.007 0.000 0.834 52 P CB 1.084 32.779 31.700 -0.008 0.000 1.150 57 N N 0.234 118.913 118.700 -0.034 0.000 2.502 57 N HA 0.444 5.181 4.740 -0.004 0.000 0.280 57 N C -0.099 175.391 175.510 -0.034 0.000 1.223 57 N CA -0.472 52.551 53.050 -0.045 0.000 0.966 57 N CB 1.457 39.921 38.487 -0.038 0.000 1.203 57 N HN 0.393 nan 8.380 nan 0.000 0.565 58 D N -0.373 120.000 120.400 -0.045 0.000 2.301 58 D HA 0.273 4.911 4.640 -0.004 0.000 0.206 58 D C 0.123 176.421 176.300 -0.002 0.000 0.979 58 D CA 0.607 54.588 54.000 -0.032 0.000 0.874 58 D CB 0.410 41.171 40.800 -0.064 0.000 0.968 58 D HN 0.517 nan 8.370 nan 0.000 0.510 59 A N -0.217 122.625 122.820 0.037 0.000 2.581 59 A HA 0.668 4.986 4.320 -0.004 0.000 0.290 59 A C -1.532 176.141 177.584 0.148 0.000 1.119 59 A CA -0.635 51.440 52.037 0.063 0.000 0.670 59 A CB 1.376 20.392 19.000 0.027 0.000 1.280 59 A HN 0.057 nan 8.150 nan 0.000 0.425 60 V N -0.815 119.181 119.914 0.137 0.000 3.012 60 V HA 0.731 4.849 4.120 -0.004 0.000 0.307 60 V C -1.099 175.086 176.094 0.152 0.000 1.166 60 V CA -0.781 61.625 62.300 0.177 0.000 0.974 60 V CB 1.649 33.524 31.823 0.086 0.000 1.040 60 V HN 1.133 nan 8.190 nan 0.000 0.428 61 D N 1.418 121.951 120.400 0.222 0.000 2.466 61 D HA 0.315 4.953 4.640 -0.004 0.000 0.262 61 D C 0.745 177.096 176.300 0.085 0.000 1.177 61 D CA -0.747 53.337 54.000 0.140 0.000 1.035 61 D CB 0.368 41.290 40.800 0.204 0.000 1.105 61 D HN 0.354 nan 8.370 nan 0.000 0.551 62 N N -0.167 118.566 118.700 0.056 0.000 2.272 62 N HA -0.127 4.611 4.740 -0.004 0.000 0.185 62 N C 1.400 176.932 175.510 0.037 0.000 1.014 62 N CA 1.319 54.391 53.050 0.037 0.000 0.870 62 N CB -0.462 38.041 38.487 0.026 0.000 0.975 62 N HN 0.630 nan 8.380 nan 0.000 0.433 63 A N 0.136 122.985 122.820 0.048 0.000 2.235 63 A HA 0.359 4.677 4.320 -0.004 0.000 0.208 63 A C 1.650 179.254 177.584 0.034 0.000 1.172 63 A CA 0.854 52.914 52.037 0.039 0.000 0.786 63 A CB -0.510 18.517 19.000 0.044 0.000 0.804 63 A HN 0.344 nan 8.150 nan 0.000 0.479 64 G N -1.236 107.588 108.800 0.040 0.000 2.179 64 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.260 64 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.260 64 G C 0.288 175.195 174.900 0.012 0.000 0.977 64 G CA 0.539 45.655 45.100 0.026 0.000 0.641 64 G HN 0.869 nan 8.290 nan 0.000 0.533 65 Q N 1.480 121.288 119.800 0.013 0.000 2.311 65 Q HA 0.491 4.829 4.340 -0.004 0.000 0.272 65 Q C 0.400 176.331 176.000 -0.116 0.000 1.012 65 Q CA 0.321 56.075 55.803 -0.082 0.000 0.891 65 Q CB 0.319 28.975 28.738 -0.136 0.000 1.201 65 Q HN 0.568 nan 8.270 nan 0.000 0.391 66 E N 3.004 123.088 120.200 -0.193 0.000 2.277 66 E HA 0.291 4.639 4.350 -0.004 0.000 0.274 66 E C -0.984 175.390 176.600 -0.377 0.000 1.022 66 E CA -0.480 55.837 56.400 -0.140 0.000 0.853 66 E CB 0.907 30.566 29.700 -0.068 0.000 1.086 66 E HN 0.552 nan 8.360 nan 0.000 0.397 67 Y N 0.173 120.456 120.300 -0.029 0.000 2.512 67 Y HA 0.222 4.770 4.550 -0.004 0.000 0.348 67 Y C 0.421 176.226 175.900 -0.160 0.000 0.990 67 Y CA -0.956 57.110 58.100 -0.056 0.000 1.033 67 Y CB 1.547 39.979 38.460 -0.047 0.000 1.259 67 Y HN 0.328 nan 8.280 nan 0.000 0.461 68 E N 1.747 121.845 120.200 -0.170 0.000 2.319 68 E HA 0.415 4.763 4.350 -0.004 0.000 0.268 68 E C -1.571 174.783 176.600 -0.409 0.000 1.050 68 E CA -0.566 55.533 56.400 -0.502 0.000 0.878 68 E CB 1.990 30.892 29.700 -1.330 0.000 1.066 68 E HN 0.462 nan 8.360 nan 0.000 0.406 69 L N 2.763 123.767 121.223 -0.365 0.000 2.438 69 L HA 0.459 4.797 4.340 -0.004 0.000 0.270 69 L C -1.492 175.244 176.870 -0.223 0.000 0.972 69 L CA -0.589 54.103 54.840 -0.247 0.000 0.831 69 L CB 1.606 43.592 42.059 -0.120 0.000 1.273 69 L HN 0.238 nan 8.230 nan 0.000 0.405 70 K N 2.007 122.284 120.400 -0.204 0.000 2.422 70 K HA 0.861 5.179 4.320 -0.004 0.000 0.251 70 K C -1.198 175.554 176.600 0.253 0.000 0.933 70 K CA -0.384 55.898 56.287 -0.008 0.000 0.798 70 K CB 2.319 34.769 32.500 -0.084 0.000 1.238 70 K HN 0.651 nan 8.250 nan 0.000 0.428 71 S N 1.541 117.476 115.700 0.391 0.000 2.599 71 S HA 0.691 5.159 4.470 -0.004 0.000 0.294 71 S C -1.426 173.443 174.600 0.448 0.000 1.094 71 S CA -0.664 57.841 58.200 0.509 0.000 0.931 71 S CB 1.330 64.799 63.200 0.448 0.000 1.093 71 S HN 0.399 nan 8.310 nan 0.000 0.488 72 I N 2.626 123.429 120.570 0.387 0.000 2.656 72 I HA 0.379 4.547 4.170 -0.004 0.000 0.292 72 I C -0.951 175.274 176.117 0.180 0.000 1.144 72 I CA -1.049 60.308 61.300 0.095 0.000 1.038 72 I CB 1.975 39.713 38.000 -0.438 0.000 1.244 72 I HN 0.549 nan 8.210 nan 0.000 0.420 73 N N 5.943 124.702 118.700 0.098 0.000 2.406 73 N HA 0.110 4.848 4.740 -0.004 0.000 0.251 73 N C 0.879 176.418 175.510 0.049 0.000 1.069 73 N CA -0.095 53.017 53.050 0.104 0.000 0.947 73 N CB 0.865 39.383 38.487 0.052 0.000 1.111 73 N HN 0.574 nan 8.380 nan 0.000 0.497 74 I N 3.049 123.657 120.570 0.063 0.000 2.756 74 I HA -0.124 4.044 4.170 -0.004 0.000 0.262 74 I C 1.076 177.203 176.117 0.016 0.000 1.225 74 I CA 0.941 62.253 61.300 0.020 0.000 1.472 74 I CB -0.036 37.990 38.000 0.044 0.000 1.094 74 I HN 0.474 nan 8.210 nan 0.000 0.454 75 D N -0.276 120.141 120.400 0.030 0.000 2.348 75 D HA -0.021 4.617 4.640 -0.004 0.000 0.216 75 D C 1.823 178.129 176.300 0.011 0.000 0.970 75 D CA 1.053 55.066 54.000 0.021 0.000 0.889 75 D CB 0.231 41.047 40.800 0.028 0.000 0.912 75 D HN 0.368 nan 8.370 nan 0.000 0.524 76 L N -1.707 119.520 121.223 0.006 0.000 2.993 76 L HA 0.210 4.548 4.340 -0.004 0.000 0.264 76 L C 0.647 177.513 176.870 -0.007 0.000 1.154 76 L CA -0.013 54.829 54.840 0.002 0.000 0.972 76 L CB 1.276 43.339 42.059 0.007 0.000 1.373 76 L HN -0.194 nan 8.230 nan 0.000 0.564 77 T N -0.768 113.772 114.554 -0.023 0.000 2.733 77 T HA 0.207 4.555 4.350 -0.004 0.000 0.312 77 T C -1.201 173.451 174.700 -0.080 0.000 1.590 77 T CA -0.479 61.596 62.100 -0.041 0.000 1.005 77 T CB 1.955 70.801 68.868 -0.037 0.000 1.528 77 T HN 0.037 nan 8.240 nan 0.000 0.496 78 K N 0.537 120.884 120.400 -0.088 0.000 2.564 78 K HA 0.459 4.777 4.320 -0.004 0.000 0.201 78 K C -0.033 176.491 176.600 -0.128 0.000 1.086 78 K CA -0.247 55.976 56.287 -0.107 0.000 1.062 78 K CB 0.321 32.791 32.500 -0.049 0.000 0.849 78 K HN 0.712 nan 8.250 nan 0.000 0.529 79 G N 0.813 109.521 108.800 -0.153 0.000 2.731 79 G HA2 0.460 4.418 3.960 -0.004 0.000 0.298 79 G HA3 0.460 4.418 3.960 -0.004 0.000 0.298 79 G C -1.348 173.502 174.900 -0.084 0.000 1.424 79 G CA -0.650 44.401 45.100 -0.082 0.000 1.029 79 G HN 0.036 nan 8.290 nan 0.000 0.518 80 F N 1.344 121.361 119.950 0.112 0.000 2.399 80 F HA 0.477 5.001 4.527 -0.004 0.000 0.342 80 F C 1.278 177.169 175.800 0.151 0.000 1.106 80 F CA -0.100 58.019 58.000 0.199 0.000 1.196 80 F CB 1.582 40.824 39.000 0.403 0.000 1.163 80 F HN 0.277 nan 8.300 nan 0.000 0.547 81 S N 1.116 116.991 115.700 0.291 0.000 2.624 81 S HA 0.327 4.795 4.470 -0.004 0.000 0.263 81 S C 0.661 175.389 174.600 0.212 0.000 1.287 81 S CA -0.450 57.842 58.200 0.154 0.000 0.990 81 S CB 1.448 64.692 63.200 0.073 0.000 0.950 81 S HN 0.756 nan 8.310 nan 0.000 0.561 82 T N -0.082 114.536 114.554 0.106 0.000 3.518 82 T HA 0.222 4.569 4.350 -0.004 0.000 0.211 82 T C -0.569 174.276 174.700 0.242 0.000 0.940 82 T CA 0.085 62.323 62.100 0.230 0.000 1.307 82 T CB -0.063 68.841 68.868 0.060 0.000 1.392 82 T HN 0.679 nan 8.240 nan 0.000 0.382 83 H N 0.251 119.304 119.070 -0.029 0.000 3.087 83 H HA 0.248 4.802 4.556 -0.004 0.000 0.348 83 H C 0.023 175.243 175.328 -0.181 0.000 1.092 83 H CA -0.315 55.713 56.048 -0.035 0.000 1.285 83 H CB 1.129 30.901 29.762 0.017 0.000 1.875 83 H HN 0.394 nan 8.280 nan 0.000 0.512 84 H N 3.188 121.951 119.070 -0.511 0.000 2.491 84 H HA -0.054 4.500 4.556 -0.004 0.000 0.290 84 H C -0.060 174.950 175.328 -0.529 0.000 1.050 84 H CA 1.030 56.809 56.048 -0.448 0.000 1.309 84 H CB 0.480 29.949 29.762 -0.488 0.000 1.392 84 H HN 0.517 nan 8.280 nan 0.000 0.554 85 H N -0.159 118.883 119.070 -0.047 0.000 2.675 85 H HA 0.185 4.739 4.556 -0.004 0.000 0.258 85 H C -0.584 174.888 175.328 0.240 0.000 1.271 85 H CA -0.430 55.684 56.048 0.110 0.000 1.462 85 H CB 0.646 30.477 29.762 0.115 0.000 1.467 85 H HN 0.010 nan 8.280 nan 0.000 0.501 86 M N 3.582 123.280 119.600 0.163 0.000 2.162 86 M HA 0.205 4.683 4.480 -0.004 0.000 0.356 86 M C -0.395 175.903 176.300 -0.003 0.000 1.303 86 M CA 0.052 55.378 55.300 0.043 0.000 1.116 86 M CB -0.042 32.492 32.600 -0.109 0.000 1.632 86 M HN 0.784 nan 8.290 nan 0.000 0.469 87 N N 4.557 123.147 118.700 -0.183 0.000 2.825 87 N HA 0.599 5.337 4.740 -0.004 0.000 0.253 87 N C -2.815 172.333 175.510 -0.604 0.000 1.426 87 N CA -1.274 51.453 53.050 -0.539 0.000 0.851 87 N CB 1.249 39.484 38.487 -0.419 0.000 1.470 87 N HN 0.267 nan 8.380 nan 0.000 0.517 88 P HA -0.107 nan 4.420 nan 0.000 0.222 88 P C 0.853 177.932 177.300 -0.368 0.000 1.147 88 P CA 0.841 63.619 63.100 -0.537 0.000 0.790 88 P CB 0.230 31.554 31.700 -0.626 0.000 0.780 89 V N 0.367 120.048 119.914 -0.389 0.000 2.488 89 V HA -0.146 3.972 4.120 -0.004 0.000 0.246 89 V C 2.665 178.579 176.094 -0.299 0.000 1.046 89 V CA 1.144 63.278 62.300 -0.276 0.000 1.053 89 V CB -0.888 30.794 31.823 -0.234 0.000 0.679 89 V HN -0.024 nan 8.190 nan 0.000 0.458 90 I N 0.216 120.560 120.570 -0.377 0.000 2.226 90 I HA -0.200 3.968 4.170 -0.004 0.000 0.245 90 I C 2.391 178.174 176.117 -0.558 0.000 1.100 90 I CA 1.802 62.776 61.300 -0.544 0.000 1.374 90 I CB -1.069 36.523 38.000 -0.681 0.000 1.057 90 I HN 0.258 nan 8.210 nan 0.000 0.413 91 I N 1.324 121.691 120.570 -0.339 0.000 2.264 91 I HA -0.270 3.897 4.170 -0.004 0.000 0.248 91 I C 2.761 178.756 176.117 -0.203 0.000 1.111 91 I CA 1.366 62.554 61.300 -0.185 0.000 1.382 91 I CB -0.448 37.529 38.000 -0.038 0.000 1.060 91 I HN 0.138 nan 8.210 nan 0.000 0.418 92 A N 0.640 123.354 122.820 -0.176 0.000 1.933 92 A HA -0.251 4.066 4.320 -0.004 0.000 0.218 92 A C 2.418 179.948 177.584 -0.092 0.000 1.175 92 A CA 1.822 53.790 52.037 -0.115 0.000 0.628 92 A CB -0.482 18.455 19.000 -0.106 0.000 0.814 92 A HN 0.378 nan 8.150 nan 0.000 0.444 93 K N -1.666 118.653 120.400 -0.136 0.000 2.025 93 K HA -0.176 4.142 4.320 -0.004 0.000 0.207 93 K C 1.831 178.457 176.600 0.044 0.000 1.049 93 K CA 1.488 57.724 56.287 -0.084 0.000 0.933 93 K CB -0.386 32.014 32.500 -0.167 0.000 0.714 93 K HN 0.401 nan 8.250 nan 0.000 0.438 94 Y N 1.580 121.827 120.300 -0.088 0.000 2.151 94 Y HA -0.185 4.363 4.550 -0.004 0.000 0.284 94 Y C 2.207 178.125 175.900 0.031 0.000 1.166 94 Y CA 1.275 59.382 58.100 0.011 0.000 1.163 94 Y CB -0.505 37.909 38.460 -0.077 0.000 0.974 94 Y HN 0.126 nan 8.280 nan 0.000 0.511 95 R N 0.073 120.577 120.500 0.007 0.000 2.241 95 R HA -0.180 4.157 4.340 -0.004 0.000 0.224 95 R C 1.807 178.211 176.300 0.173 0.000 1.101 95 R CA 1.253 57.438 56.100 0.140 0.000 0.995 95 R CB -0.328 30.024 30.300 0.087 0.000 0.870 95 R HN 0.556 nan 8.270 nan 0.000 0.463 96 Q N 0.249 120.124 119.800 0.125 0.000 2.331 96 Q HA 0.029 4.367 4.340 -0.004 0.000 0.203 96 Q C 0.670 176.722 176.000 0.086 0.000 0.944 96 Q CA 0.555 56.408 55.803 0.083 0.000 0.892 96 Q CB 0.569 29.332 28.738 0.041 0.000 0.983 96 Q HN 0.173 nan 8.270 nan 0.000 0.482 97 V N -1.932 118.073 119.914 0.151 0.000 2.680 97 V HA 0.560 4.677 4.120 -0.004 0.000 0.309 97 V C -2.750 173.484 176.094 0.232 0.000 1.052 97 V CA -3.165 59.190 62.300 0.091 0.000 0.908 97 V CB 1.618 33.453 31.823 0.020 0.000 1.001 97 V HN -0.140 nan 8.190 nan 0.000 0.431 98 P HA 0.133 nan 4.420 nan 0.000 0.268 98 P C -1.407 176.185 177.300 0.487 0.000 1.208 98 P CA 0.279 63.548 63.100 0.281 0.000 0.777 98 P CB 0.370 32.181 31.700 0.184 0.000 0.875 99 W N 1.709 123.071 121.300 0.103 0.000 2.606 99 W HA 0.408 5.066 4.660 -0.002 0.000 0.332 99 W C -0.225 176.240 176.519 -0.089 0.000 1.052 99 W CA -0.478 56.813 57.345 -0.090 0.000 1.223 99 W CB 0.856 30.120 29.460 -0.326 0.000 1.383 99 W HN 0.109 nan 8.180 nan 0.000 0.524 100 I N 3.754 124.297 120.570 -0.046 0.000 2.362 100 I HA 0.288 4.455 4.170 -0.004 0.000 0.289 100 I C -0.948 175.030 176.117 -0.232 0.000 0.994 100 I CA -1.302 59.981 61.300 -0.029 0.000 1.158 100 I CB 0.317 38.265 38.000 -0.086 0.000 1.315 100 I HN 0.146 nan 8.210 nan 0.000 0.451 101 F N 4.691 124.666 119.950 0.042 0.000 2.411 101 F HA 0.640 5.166 4.527 -0.003 0.000 0.352 101 F C 0.574 176.469 175.800 0.159 0.000 1.123 101 F CA -0.551 57.411 58.000 -0.064 0.000 1.044 101 F CB 1.736 40.480 39.000 -0.427 0.000 1.135 101 F HN 0.494 nan 8.300 nan 0.000 0.461 102 A N 5.022 128.067 122.820 0.374 0.000 2.330 102 A HA 0.855 5.173 4.320 -0.004 0.000 0.327 102 A C -0.811 176.922 177.584 0.248 0.000 1.155 102 A CA -0.619 51.530 52.037 0.187 0.000 0.803 102 A CB 0.723 19.731 19.000 0.014 0.000 1.208 102 A HN 0.746 nan 8.150 nan 0.000 0.477 103 I N 2.208 122.830 120.570 0.088 0.000 2.389 103 I HA 0.361 4.528 4.170 -0.004 0.000 0.288 103 I C -1.251 174.832 176.117 -0.056 0.000 0.999 103 I CA -0.302 61.086 61.300 0.146 0.000 1.129 103 I CB 1.279 39.418 38.000 0.231 0.000 1.288 103 I HN 0.653 nan 8.210 nan 0.000 0.444 104 Y N 4.877 125.255 120.300 0.130 0.000 2.487 104 Y HA 0.555 5.103 4.550 -0.004 0.000 0.337 104 Y C 0.265 176.208 175.900 0.070 0.000 1.076 104 Y CA -0.807 57.351 58.100 0.098 0.000 1.115 104 Y CB 1.591 40.101 38.460 0.084 0.000 1.235 104 Y HN 0.357 nan 8.280 nan 0.000 0.468 105 R N 1.680 122.314 120.500 0.224 0.000 2.310 105 R HA 0.439 4.777 4.340 -0.004 0.000 0.316 105 R C 0.379 176.757 176.300 0.130 0.000 1.004 105 R CA 0.511 56.695 56.100 0.139 0.000 0.900 105 R CB 0.512 30.868 30.300 0.093 0.000 1.152 105 R HN 1.027 nan 8.270 nan 0.000 0.513 106 G N 4.069 112.933 108.800 0.107 0.000 2.557 106 G HA2 -0.365 3.593 3.960 -0.004 0.000 0.292 106 G HA3 -0.365 3.593 3.960 -0.004 0.000 0.292 106 G C 0.607 175.552 174.900 0.075 0.000 1.162 106 G CA 0.451 45.594 45.100 0.071 0.000 0.964 106 G HN 0.678 nan 8.290 nan 0.000 0.541 107 I N -0.208 120.407 120.570 0.076 0.000 4.018 107 I HA 0.739 4.907 4.170 -0.004 0.000 0.337 107 I C 1.043 177.264 176.117 0.173 0.000 1.327 107 I CA 0.669 62.007 61.300 0.062 0.000 1.100 107 I CB 0.316 38.337 38.000 0.036 0.000 1.025 107 I HN 0.904 nan 8.210 nan 0.000 0.396 108 A N 1.849 124.796 122.820 0.211 0.000 2.306 108 A HA 0.637 4.954 4.320 -0.004 0.000 0.314 108 A C -0.528 177.231 177.584 0.292 0.000 1.164 108 A CA -0.544 51.628 52.037 0.224 0.000 0.822 108 A CB 0.857 19.934 19.000 0.129 0.000 1.130 108 A HN 0.406 nan 8.150 nan 0.000 0.496 109 I N 1.337 122.017 120.570 0.183 0.000 2.474 109 I HA 0.238 4.406 4.170 -0.004 0.000 0.287 109 I C 0.793 176.938 176.117 0.047 0.000 1.048 109 I CA 0.026 61.257 61.300 -0.116 0.000 1.383 109 I CB 0.831 38.671 38.000 -0.267 0.000 1.412 109 I HN 0.811 nan 8.210 nan 0.000 0.531 110 E N 6.139 126.343 120.200 0.006 0.000 2.330 110 E HA 0.334 4.682 4.350 -0.004 0.000 0.200 110 E C -0.145 176.498 176.600 0.071 0.000 0.922 110 E CA 0.215 56.653 56.400 0.063 0.000 0.935 110 E CB 0.779 30.513 29.700 0.056 0.000 0.917 110 E HN 0.656 nan 8.360 nan 0.000 0.491 111 A N 0.694 123.564 122.820 0.082 0.000 2.612 111 A HA 0.707 5.025 4.320 -0.004 0.000 0.293 111 A C -1.447 176.165 177.584 0.046 0.000 1.075 111 A CA -0.606 51.467 52.037 0.060 0.000 0.680 111 A CB 1.197 20.246 19.000 0.081 0.000 1.279 111 A HN 0.049 nan 8.150 nan 0.000 0.411 112 I N 0.763 121.287 120.570 -0.076 0.000 2.607 112 I HA 0.472 4.639 4.170 -0.004 0.000 0.290 112 I C -1.625 174.339 176.117 -0.255 0.000 1.129 112 I CA -0.317 60.960 61.300 -0.038 0.000 1.042 112 I CB 2.084 40.070 38.000 -0.023 0.000 1.242 112 I HN 0.671 nan 8.210 nan 0.000 0.421 113 Y N 4.090 124.487 120.300 0.161 0.000 2.485 113 Y HA 0.613 5.161 4.550 -0.004 0.000 0.345 113 Y C -0.080 175.950 175.900 0.216 0.000 0.998 113 Y CA -0.797 57.398 58.100 0.158 0.000 1.059 113 Y CB 1.968 40.505 38.460 0.129 0.000 1.234 113 Y HN 0.408 nan 8.280 nan 0.000 0.461 114 R N 3.444 124.141 120.500 0.328 0.000 2.387 114 R HA 0.676 5.014 4.340 -0.004 0.000 0.314 114 R C -1.947 174.546 176.300 0.322 0.000 0.958 114 R CA -0.406 55.880 56.100 0.311 0.000 0.846 114 R CB 0.715 31.148 30.300 0.221 0.000 1.147 114 R HN 0.772 nan 8.270 nan 0.000 0.447 115 L N 3.316 124.756 121.223 0.362 0.000 2.346 115 L HA 0.489 4.827 4.340 -0.004 0.000 0.274 115 L C -0.072 176.924 176.870 0.211 0.000 1.007 115 L CA -1.200 53.789 54.840 0.247 0.000 0.818 115 L CB 1.945 44.123 42.059 0.197 0.000 1.284 115 L HN 0.559 nan 8.230 nan 0.000 0.424 116 E N 2.126 122.409 120.200 0.138 0.000 2.280 116 E HA 0.266 4.614 4.350 -0.004 0.000 0.264 116 E C -1.835 174.810 176.600 0.075 0.000 1.064 116 E CA -2.132 54.339 56.400 0.117 0.000 0.900 116 E CB 0.954 30.708 29.700 0.090 0.000 1.123 116 E HN 0.273 nan 8.360 nan 0.000 0.418 117 P HA -0.179 nan 4.420 nan 0.000 0.218 117 P C 1.042 178.349 177.300 0.010 0.000 1.148 117 P CA 1.831 64.994 63.100 0.105 0.000 0.822 117 P CB 0.173 31.981 31.700 0.180 0.000 0.784 118 K N -0.680 119.731 120.400 0.019 0.000 2.147 118 K HA -0.131 4.187 4.320 -0.004 0.000 0.205 118 K C 1.217 177.788 176.600 -0.049 0.000 1.049 118 K CA 1.588 57.870 56.287 -0.009 0.000 0.936 118 K CB -0.889 31.617 32.500 0.010 0.000 0.722 118 K HN 0.016 nan 8.250 nan 0.000 0.446 119 D N 0.763 121.139 120.400 -0.040 0.000 2.310 119 D HA -0.037 4.601 4.640 -0.004 0.000 0.212 119 D C 1.375 177.611 176.300 -0.107 0.000 0.965 119 D CA 0.865 54.832 54.000 -0.054 0.000 0.879 119 D CB 0.178 40.988 40.800 0.016 0.000 0.921 119 D HN 0.278 nan 8.370 nan 0.000 0.510 120 L N -0.100 120.963 121.223 -0.266 0.000 2.858 120 L HA 0.125 4.463 4.340 -0.004 0.000 0.251 120 L C 1.763 178.124 176.870 -0.847 0.000 1.149 120 L CA -0.043 54.452 54.840 -0.574 0.000 0.955 120 L CB 0.643 42.158 42.059 -0.907 0.000 1.289 120 L HN -0.221 nan 8.230 nan 0.000 0.542 121 E N 1.165 121.082 120.200 -0.472 0.000 2.118 121 E HA -0.286 4.062 4.350 -0.004 0.000 0.195 121 E C 1.862 178.276 176.600 -0.311 0.000 0.992 121 E CA 1.561 57.766 56.400 -0.326 0.000 0.804 121 E CB -0.234 29.401 29.700 -0.109 0.000 0.741 121 E HN 0.351 nan 8.360 nan 0.000 0.458 122 F N -0.017 119.688 119.950 -0.407 0.000 2.048 122 F HA -0.359 4.165 4.527 -0.005 0.000 0.296 122 F C 1.765 177.178 175.800 -0.644 0.000 1.109 122 F CA 2.282 60.001 58.000 -0.468 0.000 1.214 122 F CB -0.733 37.968 39.000 -0.498 0.000 0.963 122 F HN 0.149 nan 8.300 nan 0.000 0.491 123 Y N -1.645 118.381 120.300 -0.456 0.000 2.286 123 Y HA -0.146 4.402 4.550 -0.003 0.000 0.293 123 Y C 2.320 177.514 175.900 -1.177 0.000 1.124 123 Y CA 1.443 58.953 58.100 -0.982 0.000 1.178 123 Y CB -0.990 36.683 38.460 -1.313 0.000 1.010 123 Y HN 0.077 nan 8.280 nan 0.000 0.536 124 Y N 0.164 120.145 120.300 -0.532 0.000 2.224 124 Y HA -0.222 4.326 4.550 -0.003 0.000 0.289 124 Y C 2.085 177.923 175.900 -0.104 0.000 1.146 124 Y CA 0.674 58.671 58.100 -0.172 0.000 1.182 124 Y CB -1.107 37.352 38.460 -0.001 0.000 0.983 124 Y HN 0.139 nan 8.280 nan 0.000 0.524 125 D N 0.061 120.423 120.400 -0.064 0.000 2.087 125 D HA -0.174 4.464 4.640 -0.004 0.000 0.192 125 D C 2.210 178.464 176.300 -0.077 0.000 0.993 125 D CA 1.481 55.432 54.000 -0.081 0.000 0.828 125 D CB -0.312 40.370 40.800 -0.197 0.000 0.968 125 D HN 0.209 nan 8.370 nan 0.000 0.448 126 K N -0.352 119.900 120.400 -0.248 0.000 2.113 126 K HA -0.171 4.147 4.320 -0.004 0.000 0.208 126 K C 2.090 178.770 176.600 0.135 0.000 1.047 126 K CA 1.178 57.380 56.287 -0.142 0.000 0.928 126 K CB -0.077 32.254 32.500 -0.281 0.000 0.716 126 K HN 0.182 nan 8.250 nan 0.000 0.446 127 W N 1.112 122.496 121.300 0.141 0.000 2.409 127 W HA -0.032 4.627 4.660 -0.003 0.000 0.299 127 W C 2.004 178.618 176.519 0.157 0.000 1.203 127 W CA 0.557 58.005 57.345 0.172 0.000 1.298 127 W CB -0.884 28.705 29.460 0.215 0.000 1.127 127 W HN 0.280 nan 8.180 nan 0.000 0.528 128 E N 0.190 120.598 120.200 0.347 0.000 2.106 128 E HA -0.167 4.181 4.350 -0.004 0.000 0.192 128 E C 2.280 179.092 176.600 0.353 0.000 0.984 128 E CA 1.156 57.717 56.400 0.268 0.000 0.806 128 E CB 0.054 29.887 29.700 0.223 0.000 0.750 128 E HN 0.142 nan 8.360 nan 0.000 0.458 129 R N 0.400 121.075 120.500 0.292 0.000 2.073 129 R HA -0.088 4.249 4.340 -0.004 0.000 0.234 129 R C 2.417 178.888 176.300 0.285 0.000 1.134 129 R CA 0.951 57.221 56.100 0.285 0.000 0.952 129 R CB -0.208 30.179 30.300 0.145 0.000 0.850 129 R HN 0.023 nan 8.270 nan 0.000 0.433 130 K N 0.074 120.622 120.400 0.247 0.000 2.074 130 K HA -0.231 4.087 4.320 -0.004 0.000 0.209 130 K C 1.780 178.508 176.600 0.213 0.000 1.048 130 K CA 1.421 57.839 56.287 0.218 0.000 0.926 130 K CB -0.428 32.216 32.500 0.241 0.000 0.713 130 K HN 0.281 nan 8.250 nan 0.000 0.444 131 W N 0.994 122.310 121.300 0.025 0.000 2.317 131 W HA -0.289 4.369 4.660 -0.004 0.000 0.318 131 W C 1.985 178.397 176.519 -0.178 0.000 1.227 131 W CA 1.865 59.130 57.345 -0.133 0.000 1.269 131 W CB -0.668 28.600 29.460 -0.320 0.000 1.155 131 W HN 0.103 nan 8.180 nan 0.000 0.484 132 Y N -0.000 120.422 120.300 0.203 0.000 2.163 132 Y HA -0.223 4.324 4.550 -0.004 0.000 0.288 132 Y C 2.849 178.771 175.900 0.038 0.000 1.136 132 Y CA 2.023 60.167 58.100 0.074 0.000 1.147 132 Y CB -1.274 37.274 38.460 0.147 0.000 0.987 132 Y HN -0.196 nan 8.280 nan 0.000 0.509 133 S N -0.217 115.613 115.700 0.216 0.000 2.370 133 S HA -0.177 4.290 4.470 -0.004 0.000 0.226 133 S C 1.001 175.639 174.600 0.064 0.000 1.033 133 S CA 1.661 59.937 58.200 0.127 0.000 1.011 133 S CB -0.406 62.867 63.200 0.121 0.000 0.852 133 S HN 0.423 nan 8.310 nan 0.000 0.457 134 D N 0.750 121.170 120.400 0.033 0.000 2.323 134 D HA 0.331 4.969 4.640 -0.004 0.000 0.239 134 D C 0.895 177.152 176.300 -0.071 0.000 1.129 134 D CA 0.414 54.410 54.000 -0.008 0.000 0.865 134 D CB -0.369 40.436 40.800 0.008 0.000 0.913 134 D HN 0.421 nan 8.370 nan 0.000 0.517 135 G N 1.428 110.184 108.800 -0.074 0.000 2.470 135 G HA2 -0.297 3.660 3.960 -0.004 0.000 0.286 135 G HA3 -0.297 3.660 3.960 -0.004 0.000 0.286 135 G C 0.274 175.023 174.900 -0.253 0.000 1.115 135 G CA -0.048 44.993 45.100 -0.097 0.000 1.122 135 G HN 0.586 nan 8.290 nan 0.000 0.522 136 H N -1.914 116.648 119.070 -0.846 0.000 3.010 136 H HA -0.177 4.377 4.556 -0.004 0.000 0.272 136 H C 1.148 175.606 175.328 -1.449 0.000 1.151 136 H CA 1.754 56.710 56.048 -1.819 0.000 1.159 136 H CB -0.300 28.790 29.762 -1.119 0.000 1.295 136 H HN 0.676 nan 8.280 nan 0.000 0.344 137 K N 2.041 122.008 120.400 -0.723 0.000 2.262 137 K HA 0.108 4.426 4.320 -0.004 0.000 0.282 137 K C -0.353 176.234 176.600 -0.022 0.000 1.066 137 K CA -0.562 55.574 56.287 -0.252 0.000 0.901 137 K CB 0.668 33.099 32.500 -0.115 0.000 1.089 137 K HN 0.118 nan 8.250 nan 0.000 0.476 138 D N 2.505 123.045 120.400 0.233 0.000 2.478 138 D HA -0.040 4.598 4.640 -0.004 0.000 0.234 138 D C -0.265 176.164 176.300 0.215 0.000 1.154 138 D CA 0.458 54.688 54.000 0.383 0.000 0.874 138 D CB 0.410 41.422 40.800 0.354 0.000 1.198 138 D HN 0.242 nan 8.370 nan 0.000 0.455 139 I N 1.468 122.135 120.570 0.162 0.000 2.331 139 I HA 0.140 4.308 4.170 -0.004 0.000 0.292 139 I C 0.444 176.541 176.117 -0.033 0.000 0.998 139 I CA -0.663 60.665 61.300 0.047 0.000 1.267 139 I CB 0.656 38.646 38.000 -0.016 0.000 1.386 139 I HN 0.280 nan 8.210 nan 0.000 0.476 140 N N 4.280 122.951 118.700 -0.048 0.000 2.420 140 N HA 0.072 4.810 4.740 -0.004 0.000 0.262 140 N C 0.072 175.478 175.510 -0.175 0.000 1.144 140 N CA -0.532 52.449 53.050 -0.116 0.000 0.952 140 N CB 0.125 38.576 38.487 -0.060 0.000 1.081 140 N HN 0.640 nan 8.380 nan 0.000 0.480 141 N N 1.520 120.040 118.700 -0.300 0.000 2.726 141 N HA -0.142 4.595 4.740 -0.004 0.000 0.287 141 N C -2.348 173.019 175.510 -0.239 0.000 1.052 141 N CA -0.130 52.698 53.050 -0.370 0.000 0.805 141 N CB -0.245 37.848 38.487 -0.657 0.000 0.944 141 N HN 0.570 nan 8.380 nan 0.000 0.574 142 P HA 0.066 nan 4.420 nan 0.000 0.268 142 P C -0.537 176.714 177.300 -0.083 0.000 1.208 142 P CA 0.342 63.307 63.100 -0.225 0.000 0.777 142 P CB 0.537 31.859 31.700 -0.631 0.000 0.875 143 K N 2.149 122.577 120.400 0.047 0.000 2.270 143 K HA 0.489 4.807 4.320 -0.004 0.000 0.255 143 K C -0.265 176.349 176.600 0.022 0.000 0.936 143 K CA -0.625 55.703 56.287 0.067 0.000 0.809 143 K CB 1.794 34.329 32.500 0.058 0.000 1.131 143 K HN 0.412 nan 8.250 nan 0.000 0.427 144 I N 4.489 125.068 120.570 0.014 0.000 2.304 144 I HA 0.188 4.356 4.170 -0.004 0.000 0.291 144 I C -2.169 173.956 176.117 0.014 0.000 1.018 144 I CA -2.249 58.920 61.300 -0.218 0.000 1.260 144 I CB 1.313 39.176 38.000 -0.228 0.000 1.390 144 I HN 0.148 nan 8.210 nan 0.000 0.475 145 P HA 0.043 nan 4.420 nan 0.000 0.271 145 P C 1.025 178.386 177.300 0.101 0.000 1.216 145 P CA -0.229 62.911 63.100 0.066 0.000 0.771 145 P CB 0.895 32.650 31.700 0.091 0.000 0.864 146 V N 3.516 123.466 119.914 0.060 0.000 2.546 146 V HA -0.270 3.848 4.120 -0.004 0.000 0.254 146 V C 2.292 178.384 176.094 -0.002 0.000 1.076 146 V CA 1.821 64.165 62.300 0.074 0.000 1.087 146 V CB -0.947 30.853 31.823 -0.038 0.000 0.674 146 V HN 0.686 nan 8.190 nan 0.000 0.470 147 K N -0.923 119.477 120.400 -0.001 0.000 2.097 147 K HA -0.215 4.102 4.320 -0.004 0.000 0.205 147 K C 2.215 178.783 176.600 -0.053 0.000 1.050 147 K CA 1.622 57.884 56.287 -0.042 0.000 0.938 147 K CB -0.256 32.232 32.500 -0.021 0.000 0.718 147 K HN 0.522 nan 8.250 nan 0.000 0.442 148 Y N 1.022 121.268 120.300 -0.089 0.000 2.165 148 Y HA -0.253 4.295 4.550 -0.003 0.000 0.286 148 Y C 1.987 177.826 175.900 -0.102 0.000 1.155 148 Y CA 1.800 59.882 58.100 -0.031 0.000 1.164 148 Y CB -0.206 38.242 38.460 -0.020 0.000 0.978 148 Y HN 0.005 nan 8.280 nan 0.000 0.513 149 V N -1.290 118.585 119.914 -0.065 0.000 2.488 149 V HA -0.214 3.904 4.120 -0.004 0.000 0.246 149 V C 1.974 177.724 176.094 -0.573 0.000 1.046 149 V CA 1.898 63.997 62.300 -0.336 0.000 1.053 149 V CB -0.549 30.862 31.823 -0.687 0.000 0.679 149 V HN 0.449 nan 8.190 nan 0.000 0.458 150 M N 0.036 119.279 119.600 -0.594 0.000 2.213 150 M HA -0.122 4.355 4.480 -0.004 0.000 0.263 150 M C 2.195 178.274 176.300 -0.368 0.000 1.062 150 M CA 2.288 57.186 55.300 -0.670 0.000 1.105 150 M CB -0.460 31.925 32.600 -0.359 0.000 1.385 150 M HN 0.432 nan 8.290 nan 0.000 0.417 151 E N -0.673 119.306 120.200 -0.368 0.000 2.076 151 E HA -0.104 4.244 4.350 -0.004 0.000 0.190 151 E C 1.828 178.081 176.600 -0.579 0.000 0.979 151 E CA 0.812 56.936 56.400 -0.461 0.000 0.807 151 E CB 0.178 29.518 29.700 -0.600 0.000 0.761 151 E HN 0.511 nan 8.360 nan 0.000 0.454 152 H N -1.215 117.658 119.070 -0.329 0.000 2.563 152 H HA 0.238 4.792 4.556 -0.004 0.000 0.264 152 H C 0.787 176.053 175.328 -0.104 0.000 0.957 152 H CA 0.694 56.585 56.048 -0.261 0.000 1.173 152 H CB 0.662 30.198 29.762 -0.376 0.000 1.420 152 H HN 0.065 nan 8.280 nan 0.000 0.551 153 G N 0.091 108.914 108.800 0.039 0.000 2.667 153 G HA2 0.313 4.271 3.960 -0.004 0.000 0.310 153 G HA3 0.313 4.271 3.960 -0.004 0.000 0.310 153 G C -0.512 174.530 174.900 0.237 0.000 1.259 153 G CA -0.450 44.745 45.100 0.159 0.000 1.019 153 G HN 0.001 nan 8.290 nan 0.000 0.496 154 T N 0.417 115.109 114.554 0.231 0.000 2.869 154 T HA 0.295 4.643 4.350 -0.004 0.000 0.295 154 T C 0.250 175.046 174.700 0.160 0.000 0.987 154 T CA -0.044 62.161 62.100 0.175 0.000 1.109 154 T CB 1.152 70.092 68.868 0.119 0.000 0.932 154 T HN 0.445 nan 8.240 nan 0.000 0.518 155 K N 3.282 123.703 120.400 0.035 0.000 2.262 155 K HA 0.343 4.660 4.320 -0.004 0.000 0.282 155 K C 0.585 177.089 176.600 -0.160 0.000 1.066 155 K CA -0.433 55.684 56.287 -0.284 0.000 0.901 155 K CB 0.268 32.614 32.500 -0.256 0.000 1.089 155 K HN 0.552 nan 8.250 nan 0.000 0.476 156 I N 3.865 124.346 120.570 -0.148 0.000 2.703 156 I HA -0.017 4.151 4.170 -0.004 0.000 0.259 156 I C 0.311 176.440 176.117 0.021 0.000 1.151 156 I CA 0.335 61.612 61.300 -0.039 0.000 1.470 156 I CB 0.111 38.100 38.000 -0.019 0.000 1.112 156 I HN 0.587 nan 8.210 nan 0.000 0.437 157 Y N 0.000 120.179 120.300 -0.201 0.000 2.660 157 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 157 Y CA 0.000 58.006 58.100 -0.157 0.000 1.940 157 Y CB 0.000 38.380 38.460 -0.134 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758