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 2v1i_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.849 174.900 -0.085 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 L N 1.269 122.395 121.223 -0.162 0.000 2.343 2 L HA 0.630 4.973 4.340 0.005 0.000 0.275 2 L C 1.348 178.114 176.870 -0.174 0.000 1.056 2 L CA -0.425 54.178 54.840 -0.396 0.000 0.804 2 L CB 1.656 42.999 42.059 -1.193 0.000 1.203 2 L HN 0.817 nan 8.230 nan 0.000 0.440 3 S N -0.114 115.504 115.700 -0.136 0.000 2.608 3 S HA 0.124 4.597 4.470 0.005 0.000 0.261 3 S C 0.659 175.310 174.600 0.086 0.000 1.314 3 S CA -0.565 57.632 58.200 -0.004 0.000 0.992 3 S CB 0.598 63.787 63.200 -0.019 0.000 0.935 3 S HN 0.615 nan 8.310 nan 0.000 0.564 4 D N 1.781 122.269 120.400 0.147 0.000 2.123 4 D HA -0.055 4.588 4.640 0.005 0.000 0.196 4 D C 2.095 178.483 176.300 0.147 0.000 0.992 4 D CA 1.756 55.873 54.000 0.194 0.000 0.833 4 D CB -1.048 39.827 40.800 0.126 0.000 0.954 4 D HN 0.789 nan 8.370 nan 0.000 0.455 5 G N 0.803 109.647 108.800 0.073 0.000 2.418 5 G HA2 -0.264 3.698 3.960 0.005 0.000 0.217 5 G HA3 -0.264 3.698 3.960 0.005 0.000 0.217 5 G C 1.561 176.478 174.900 0.028 0.000 1.158 5 G CA 0.607 45.734 45.100 0.046 0.000 0.771 5 G HN 0.301 nan 8.290 nan 0.000 0.545 6 E N -0.349 119.831 120.200 -0.032 0.000 2.051 6 E HA -0.148 4.205 4.350 0.005 0.000 0.192 6 E C 2.208 178.752 176.600 -0.093 0.000 0.991 6 E CA 0.886 57.214 56.400 -0.120 0.000 0.799 6 E CB -0.232 29.318 29.700 -0.251 0.000 0.748 6 E HN 0.711 nan 8.360 nan 0.000 0.449 7 W N 1.463 122.768 121.300 0.007 0.000 2.338 7 W HA -0.206 4.457 4.660 0.005 0.000 0.304 7 W C 2.611 179.137 176.519 0.011 0.000 1.212 7 W CA 0.964 58.311 57.345 0.005 0.000 1.264 7 W CB -0.070 29.390 29.460 0.000 0.000 1.142 7 W HN 0.179 nan 8.180 nan 0.000 0.512 8 Q N 0.045 119.988 119.800 0.238 0.000 2.084 8 Q HA -0.261 4.082 4.340 0.005 0.000 0.202 8 Q C 2.293 178.365 176.000 0.121 0.000 0.978 8 Q CA 1.354 57.247 55.803 0.151 0.000 0.844 8 Q CB -0.182 28.619 28.738 0.104 0.000 0.898 8 Q HN 0.237 nan 8.270 nan 0.000 0.426 9 Q N -0.337 119.519 119.800 0.093 0.000 2.084 9 Q HA -0.132 4.211 4.340 0.005 0.000 0.202 9 Q C 2.266 178.332 176.000 0.111 0.000 0.978 9 Q CA 1.361 57.211 55.803 0.078 0.000 0.844 9 Q CB -0.386 28.376 28.738 0.039 0.000 0.898 9 Q HN 0.305 nan 8.270 nan 0.000 0.426 10 V N 1.408 121.395 119.914 0.122 0.000 2.287 10 V HA -0.260 3.863 4.120 0.005 0.000 0.248 10 V C 2.394 178.610 176.094 0.203 0.000 1.053 10 V CA 1.611 64.008 62.300 0.161 0.000 1.027 10 V CB -0.596 31.337 31.823 0.183 0.000 0.646 10 V HN 0.291 nan 8.190 nan 0.000 0.447 11 L N -0.073 121.270 121.223 0.201 0.000 2.313 11 L HA -0.077 4.266 4.340 0.005 0.000 0.214 11 L C 2.295 179.264 176.870 0.166 0.000 1.119 11 L CA 1.298 56.251 54.840 0.189 0.000 0.809 11 L CB -0.662 41.479 42.059 0.136 0.000 0.933 11 L HN 0.426 nan 8.230 nan 0.000 0.449 12 N N 0.200 118.973 118.700 0.122 0.000 2.106 12 N HA -0.146 4.596 4.740 0.005 0.000 0.188 12 N C 1.776 177.314 175.510 0.047 0.000 1.029 12 N CA 1.102 54.197 53.050 0.075 0.000 0.848 12 N CB -0.012 38.512 38.487 0.061 0.000 1.007 12 N HN -0.037 nan 8.380 nan 0.000 0.423 13 V N 0.044 120.001 119.914 0.072 0.000 2.332 13 V HA -0.229 3.894 4.120 0.005 0.000 0.248 13 V C 1.975 178.042 176.094 -0.045 0.000 1.055 13 V CA 1.578 63.877 62.300 -0.001 0.000 1.038 13 V CB -0.757 31.112 31.823 0.077 0.000 0.651 13 V HN 0.540 nan 8.190 nan 0.000 0.450 14 W N 1.061 122.292 121.300 -0.115 0.000 2.392 14 W HA -0.131 4.533 4.660 0.007 0.000 0.279 14 W C 2.143 178.567 176.519 -0.158 0.000 1.225 14 W CA 1.298 58.560 57.345 -0.139 0.000 1.233 14 W CB -0.319 29.095 29.460 -0.077 0.000 1.122 14 W HN 0.399 nan 8.180 nan 0.000 0.561 15 G N 0.976 109.738 108.800 -0.064 0.000 2.450 15 G HA2 -0.315 3.648 3.960 0.005 0.000 0.220 15 G HA3 -0.315 3.648 3.960 0.005 0.000 0.220 15 G C 1.555 176.294 174.900 -0.268 0.000 1.130 15 G CA 1.033 46.052 45.100 -0.136 0.000 0.760 15 G HN 0.263 nan 8.290 nan 0.000 0.557 16 K N -0.063 120.125 120.400 -0.352 0.000 2.026 16 K HA -0.014 4.309 4.320 0.005 0.000 0.208 16 K C 2.559 178.797 176.600 -0.604 0.000 1.048 16 K CA 1.134 57.162 56.287 -0.432 0.000 0.929 16 K CB -0.334 31.748 32.500 -0.697 0.000 0.713 16 K HN 0.216 nan 8.250 nan 0.000 0.439 17 V N 2.081 121.421 119.914 -0.957 0.000 2.343 17 V HA -0.233 3.890 4.120 0.005 0.000 0.247 17 V C 1.936 177.511 176.094 -0.865 0.000 1.051 17 V CA 1.796 63.270 62.300 -1.377 0.000 1.036 17 V CB -0.475 30.315 31.823 -1.722 0.000 0.654 17 V HN 0.333 nan 8.190 nan 0.000 0.451 18 E N 0.267 120.050 120.200 -0.695 0.000 2.268 18 E HA -0.136 4.216 4.350 0.005 0.000 0.195 18 E C 2.231 178.707 176.600 -0.206 0.000 0.995 18 E CA 1.033 57.212 56.400 -0.368 0.000 0.836 18 E CB -0.252 29.313 29.700 -0.226 0.000 0.763 18 E HN 0.625 nan 8.360 nan 0.000 0.491 19 A N 1.251 123.956 122.820 -0.192 0.000 2.015 19 A HA -0.127 4.196 4.320 0.005 0.000 0.219 19 A C 1.028 178.589 177.584 -0.037 0.000 1.163 19 A CA 1.122 53.109 52.037 -0.083 0.000 0.646 19 A CB 0.281 19.252 19.000 -0.048 0.000 0.806 19 A HN 0.105 nan 8.150 nan 0.000 0.448 20 D N -1.723 118.661 120.400 -0.027 0.000 2.823 20 D HA 0.222 4.865 4.640 0.005 0.000 0.255 20 D C 0.304 176.650 176.300 0.076 0.000 1.257 20 D CA -0.505 53.528 54.000 0.055 0.000 0.803 20 D CB -0.172 40.699 40.800 0.118 0.000 1.384 20 D HN -0.011 nan 8.370 nan 0.000 0.541 21 I N 1.935 122.481 120.570 -0.041 0.000 2.226 21 I HA -0.037 4.135 4.170 0.005 0.000 0.245 21 I C 2.055 178.166 176.117 -0.009 0.000 1.100 21 I CA 1.802 63.057 61.300 -0.075 0.000 1.374 21 I CB -0.022 37.932 38.000 -0.077 0.000 1.057 21 I HN 0.359 nan 8.210 nan 0.000 0.413 22 A N 0.020 122.840 122.820 0.000 0.000 1.902 22 A HA -0.060 4.263 4.320 0.005 0.000 0.217 22 A C 2.421 179.998 177.584 -0.013 0.000 1.181 22 A CA 1.633 53.669 52.037 -0.001 0.000 0.623 22 A CB -1.671 17.330 19.000 0.002 0.000 0.818 22 A HN 0.490 nan 8.150 nan 0.000 0.443 23 G N -1.269 107.522 108.800 -0.014 0.000 2.404 23 G HA2 -0.203 3.760 3.960 0.005 0.000 0.215 23 G HA3 -0.203 3.760 3.960 0.005 0.000 0.215 23 G C 1.389 176.218 174.900 -0.119 0.000 1.174 23 G CA 1.267 46.322 45.100 -0.075 0.000 0.780 23 G HN 0.675 nan 8.290 nan 0.000 0.537 24 H N 0.157 119.160 119.070 -0.113 0.000 2.353 24 H HA 0.033 4.591 4.556 0.004 0.000 0.300 24 H C 2.833 178.094 175.328 -0.112 0.000 1.090 24 H CA 1.442 57.414 56.048 -0.127 0.000 1.327 24 H CB -0.333 29.319 29.762 -0.183 0.000 1.383 24 H HN 0.355 nan 8.280 nan 0.000 0.508 25 G N -0.060 108.752 108.800 0.020 0.000 2.421 25 G HA2 -0.316 3.647 3.960 0.005 0.000 0.216 25 G HA3 -0.316 3.647 3.960 0.005 0.000 0.216 25 G C 1.571 176.427 174.900 -0.073 0.000 1.171 25 G CA 0.787 45.872 45.100 -0.024 0.000 0.775 25 G HN 0.433 nan 8.290 nan 0.000 0.543 26 Q N 0.185 119.938 119.800 -0.078 0.000 2.030 26 Q HA -0.164 4.179 4.340 0.005 0.000 0.204 26 Q C 2.391 178.308 176.000 -0.138 0.000 0.986 26 Q CA 1.791 57.526 55.803 -0.113 0.000 0.843 26 Q CB -0.225 28.460 28.738 -0.089 0.000 0.904 26 Q HN 0.628 nan 8.270 nan 0.000 0.420 27 E N -0.464 119.665 120.200 -0.119 0.000 2.110 27 E HA -0.154 4.199 4.350 0.005 0.000 0.193 27 E C 2.125 178.664 176.600 -0.102 0.000 0.988 27 E CA 1.255 57.588 56.400 -0.112 0.000 0.804 27 E CB 0.095 29.720 29.700 -0.124 0.000 0.745 27 E HN 0.222 nan 8.360 nan 0.000 0.458 28 V N 1.536 121.397 119.914 -0.089 0.000 2.295 28 V HA -0.262 3.861 4.120 0.005 0.000 0.246 28 V C 2.317 178.298 176.094 -0.189 0.000 1.049 28 V CA 1.511 63.765 62.300 -0.077 0.000 1.024 28 V CB -0.394 31.412 31.823 -0.029 0.000 0.648 28 V HN 0.266 nan 8.190 nan 0.000 0.447 29 L N -0.821 120.222 121.223 -0.300 0.000 2.093 29 L HA -0.160 4.183 4.340 0.005 0.000 0.208 29 L C 2.339 178.746 176.870 -0.772 0.000 1.085 29 L CA 1.557 56.001 54.840 -0.660 0.000 0.755 29 L CB -0.465 41.178 42.059 -0.694 0.000 0.904 29 L HN 0.274 nan 8.230 nan 0.000 0.435 30 I N -0.462 119.875 120.570 -0.387 0.000 2.226 30 I HA -0.279 3.894 4.170 0.005 0.000 0.245 30 I C 2.796 178.820 176.117 -0.155 0.000 1.100 30 I CA 0.868 62.044 61.300 -0.207 0.000 1.374 30 I CB -0.227 37.701 38.000 -0.121 0.000 1.057 30 I HN 0.221 nan 8.210 nan 0.000 0.413 31 R N 1.407 121.817 120.500 -0.151 0.000 2.081 31 R HA -0.202 4.141 4.340 0.005 0.000 0.235 31 R C 2.147 178.386 176.300 -0.101 0.000 1.131 31 R CA 1.647 57.676 56.100 -0.118 0.000 0.960 31 R CB -0.836 29.418 30.300 -0.077 0.000 0.856 31 R HN 0.250 nan 8.270 nan 0.000 0.436 32 L N -0.372 120.773 121.223 -0.129 0.000 1.989 32 L HA -0.084 4.259 4.340 0.005 0.000 0.211 32 L C 1.860 178.776 176.870 0.077 0.000 1.071 32 L CA 1.835 56.659 54.840 -0.027 0.000 0.749 32 L CB -0.676 41.289 42.059 -0.156 0.000 0.890 32 L HN 0.145 nan 8.230 nan 0.000 0.431 33 F N -0.091 119.843 119.950 -0.027 0.000 2.146 33 F HA -0.117 4.414 4.527 0.006 0.000 0.298 33 F C 2.742 178.491 175.800 -0.085 0.000 1.096 33 F CA 1.446 59.415 58.000 -0.052 0.000 1.275 33 F CB -1.927 37.011 39.000 -0.104 0.000 1.008 33 F HN 0.331 nan 8.300 nan 0.000 0.480 34 T N -2.772 111.825 114.554 0.073 0.000 2.857 34 T HA 0.027 4.379 4.350 0.005 0.000 0.266 34 T C 2.336 176.951 174.700 -0.141 0.000 1.048 34 T CA 1.135 63.215 62.100 -0.034 0.000 1.139 34 T CB -1.038 67.797 68.868 -0.056 0.000 0.874 34 T HN 0.236 nan 8.240 nan 0.000 0.455 35 G N 0.431 109.091 108.800 -0.232 0.000 2.464 35 G HA2 -0.002 3.961 3.960 0.005 0.000 0.217 35 G HA3 -0.002 3.961 3.960 0.005 0.000 0.217 35 G C 0.632 175.005 174.900 -0.878 0.000 1.138 35 G CA 0.137 44.910 45.100 -0.545 0.000 0.793 35 G HN 0.695 nan 8.290 nan 0.000 0.539 36 H N -0.484 118.467 119.070 -0.198 0.000 2.538 36 H HA 0.196 4.755 4.556 0.004 0.000 0.239 36 H C -2.103 173.176 175.328 -0.082 0.000 1.401 36 H CA -1.306 54.599 56.048 -0.238 0.000 1.499 36 H CB 1.774 31.243 29.762 -0.490 0.000 1.624 36 H HN 0.099 nan 8.280 nan 0.000 0.524 37 P HA -0.206 nan 4.420 nan 0.000 0.220 37 P C 1.794 179.120 177.300 0.043 0.000 1.144 37 P CA 1.137 64.252 63.100 0.025 0.000 0.800 37 P CB 0.394 32.091 31.700 -0.005 0.000 0.772 38 E N -0.069 120.167 120.200 0.059 0.000 2.204 38 E HA -0.180 4.173 4.350 0.005 0.000 0.195 38 E C 1.436 178.077 176.600 0.068 0.000 0.990 38 E CA 2.039 58.493 56.400 0.091 0.000 0.821 38 E CB -1.609 28.190 29.700 0.166 0.000 0.750 38 E HN 0.325 nan 8.360 nan 0.000 0.477 39 T N -0.357 114.190 114.554 -0.012 0.000 2.867 39 T HA -0.100 4.252 4.350 0.005 0.000 0.268 39 T C 2.023 176.900 174.700 0.296 0.000 1.057 39 T CA 0.894 63.027 62.100 0.055 0.000 1.136 39 T CB -0.423 68.517 68.868 0.120 0.000 0.874 39 T HN 0.115 nan 8.240 nan 0.000 0.466 40 L N 1.404 122.682 121.223 0.091 0.000 2.127 40 L HA -0.022 4.321 4.340 0.005 0.000 0.211 40 L C 2.414 179.308 176.870 0.040 0.000 1.089 40 L CA 1.721 56.432 54.840 -0.215 0.000 0.757 40 L CB -0.616 41.214 42.059 -0.382 0.000 0.899 40 L HN 0.146 nan 8.230 nan 0.000 0.434 41 E N -0.304 119.945 120.200 0.082 0.000 2.338 41 E HA -0.149 4.204 4.350 0.005 0.000 0.197 41 E C 1.841 178.508 176.600 0.111 0.000 1.007 41 E CA 0.495 56.949 56.400 0.089 0.000 0.849 41 E CB -0.161 29.594 29.700 0.091 0.000 0.774 41 E HN 0.465 nan 8.360 nan 0.000 0.506 42 K N -0.098 120.393 120.400 0.151 0.000 2.432 42 K HA 0.032 4.355 4.320 0.005 0.000 0.196 42 K C 0.168 176.678 176.600 -0.149 0.000 1.038 42 K CA 0.171 56.476 56.287 0.030 0.000 0.986 42 K CB -0.032 32.499 32.500 0.051 0.000 0.782 42 K HN 0.078 nan 8.250 nan 0.000 0.485 43 F N 1.536 121.500 119.950 0.025 0.000 2.293 43 F HA 0.150 4.680 4.527 0.005 0.000 0.370 43 F C 1.049 176.789 175.800 -0.101 0.000 1.090 43 F CA -0.707 57.264 58.000 -0.048 0.000 1.133 43 F CB 1.137 40.170 39.000 0.055 0.000 1.360 43 F HN -0.152 nan 8.300 nan 0.000 0.489 44 D N 1.694 122.105 120.400 0.018 0.000 2.190 44 D HA -0.198 4.445 4.640 0.005 0.000 0.200 44 D C 1.977 178.263 176.300 -0.024 0.000 0.992 44 D CA 1.387 55.386 54.000 -0.002 0.000 0.854 44 D CB 0.142 40.927 40.800 -0.025 0.000 0.936 44 D HN 0.563 nan 8.370 nan 0.000 0.462 45 K N -0.716 119.598 120.400 -0.144 0.000 2.444 45 K HA 0.025 4.348 4.320 0.005 0.000 0.193 45 K C 0.680 177.107 176.600 -0.288 0.000 1.024 45 K CA 0.377 56.505 56.287 -0.265 0.000 1.077 45 K CB 0.114 32.343 32.500 -0.451 0.000 0.833 45 K HN 0.013 nan 8.250 nan 0.000 0.517 46 F N 1.269 121.251 119.950 0.053 0.000 2.728 46 F HA 0.367 4.898 4.527 0.007 0.000 0.314 46 F C 1.396 177.014 175.800 -0.304 0.000 1.094 46 F CA -0.853 57.027 58.000 -0.199 0.000 1.217 46 F CB 0.454 39.212 39.000 -0.404 0.000 1.056 46 F HN -0.154 nan 8.300 nan 0.000 0.577 47 K N 0.494 120.910 120.400 0.026 0.000 2.160 47 K HA -0.207 4.116 4.320 0.005 0.000 0.206 47 K C 1.990 178.573 176.600 -0.027 0.000 1.047 47 K CA 1.704 57.984 56.287 -0.011 0.000 0.930 47 K CB -0.407 32.117 32.500 0.041 0.000 0.720 47 K HN 0.475 nan 8.250 nan 0.000 0.450 48 H N 0.060 119.136 119.070 0.010 0.000 2.546 48 H HA 0.016 4.575 4.556 0.005 0.000 0.277 48 H C 0.353 175.687 175.328 0.011 0.000 1.004 48 H CA 0.172 56.226 56.048 0.010 0.000 1.231 48 H CB -0.426 29.345 29.762 0.016 0.000 1.382 48 H HN 0.062 nan 8.280 nan 0.000 0.580 49 L N 2.691 123.589 121.223 -0.542 0.000 2.485 49 L HA 0.051 4.394 4.340 0.005 0.000 0.279 49 L C 0.814 177.587 176.870 -0.161 0.000 1.124 49 L CA -0.202 54.426 54.840 -0.354 0.000 0.888 49 L CB 0.700 42.537 42.059 -0.371 0.000 1.217 49 L HN 0.036 nan 8.230 nan 0.000 0.464 50 K N 0.797 121.150 120.400 -0.078 0.000 2.361 50 K HA 0.157 4.479 4.320 0.005 0.000 0.194 50 K C 0.678 177.255 176.600 -0.039 0.000 1.032 50 K CA 0.237 56.497 56.287 -0.044 0.000 1.048 50 K CB 0.630 33.122 32.500 -0.012 0.000 0.842 50 K HN 0.538 nan 8.250 nan 0.000 0.526 51 T N -0.786 113.744 114.554 -0.041 0.000 2.864 51 T HA 0.163 4.516 4.350 0.005 0.000 0.299 51 T C 0.509 175.188 174.700 -0.035 0.000 1.166 51 T CA -0.597 61.484 62.100 -0.031 0.000 1.007 51 T CB 2.218 71.074 68.868 -0.019 0.000 1.219 51 T HN 0.113 nan 8.240 nan 0.000 0.506 52 E N 1.289 121.472 120.200 -0.029 0.000 2.150 52 E HA -0.044 4.308 4.350 0.005 0.000 0.193 52 E C 1.993 178.576 176.600 -0.028 0.000 0.985 52 E CA 1.384 57.767 56.400 -0.029 0.000 0.814 52 E CB -0.291 29.391 29.700 -0.030 0.000 0.752 52 E HN 0.688 nan 8.360 nan 0.000 0.466 53 A N 1.184 123.991 122.820 -0.023 0.000 1.908 53 A HA -0.249 4.073 4.320 0.005 0.000 0.218 53 A C 1.927 179.503 177.584 -0.013 0.000 1.181 53 A CA 1.780 53.807 52.037 -0.017 0.000 0.627 53 A CB -0.531 18.462 19.000 -0.011 0.000 0.818 53 A HN 0.348 nan 8.150 nan 0.000 0.445 54 E N -0.668 119.525 120.200 -0.012 0.000 2.077 54 E HA -0.178 4.174 4.350 0.005 0.000 0.193 54 E C 2.114 178.703 176.600 -0.017 0.000 0.989 54 E CA 1.437 57.835 56.400 -0.002 0.000 0.800 54 E CB -0.288 29.410 29.700 -0.003 0.000 0.746 54 E HN 0.673 nan 8.360 nan 0.000 0.452 55 M N 0.550 120.124 119.600 -0.044 0.000 2.080 55 M HA -0.193 4.289 4.480 0.005 0.000 0.260 55 M C 2.338 178.608 176.300 -0.050 0.000 1.068 55 M CA 1.327 56.591 55.300 -0.060 0.000 1.109 55 M CB -0.174 32.400 32.600 -0.044 0.000 1.342 55 M HN -0.130 nan 8.290 nan 0.000 0.405 56 K N 0.745 121.121 120.400 -0.039 0.000 2.147 56 K HA -0.025 4.298 4.320 0.005 0.000 0.205 56 K C 1.645 178.232 176.600 -0.020 0.000 1.049 56 K CA 1.529 57.794 56.287 -0.037 0.000 0.936 56 K CB -0.268 32.211 32.500 -0.035 0.000 0.722 56 K HN 0.296 nan 8.250 nan 0.000 0.446 57 A N -0.349 122.468 122.820 -0.005 0.000 2.208 57 A HA 0.084 4.407 4.320 0.005 0.000 0.209 57 A C 0.833 178.437 177.584 0.033 0.000 1.161 57 A CA 0.360 52.404 52.037 0.012 0.000 0.782 57 A CB -0.228 18.783 19.000 0.019 0.000 0.816 57 A HN 0.223 nan 8.150 nan 0.000 0.477 58 S N 0.557 116.278 115.700 0.035 0.000 2.430 58 S HA 0.172 4.645 4.470 0.005 0.000 0.282 58 S C 0.837 175.482 174.600 0.074 0.000 1.186 58 S CA -0.482 57.766 58.200 0.080 0.000 1.060 58 S CB 0.221 63.477 63.200 0.094 0.000 0.966 58 S HN 0.406 nan 8.310 nan 0.000 0.501 59 E N 3.753 124.007 120.200 0.089 0.000 2.208 59 E HA -0.099 4.253 4.350 0.005 0.000 0.193 59 E C 1.191 177.865 176.600 0.124 0.000 0.988 59 E CA 0.840 57.289 56.400 0.081 0.000 0.828 59 E CB -0.166 29.573 29.700 0.067 0.000 0.763 59 E HN 0.815 nan 8.360 nan 0.000 0.478 60 D N 0.254 120.766 120.400 0.186 0.000 2.183 60 D HA -0.117 4.525 4.640 0.005 0.000 0.203 60 D C 1.865 178.403 176.300 0.397 0.000 0.969 60 D CA 0.260 54.425 54.000 0.275 0.000 0.842 60 D CB 0.075 41.052 40.800 0.295 0.000 0.957 60 D HN 0.034 nan 8.370 nan 0.000 0.484 61 L N 0.982 122.366 121.223 0.268 0.000 2.056 61 L HA -0.062 4.281 4.340 0.005 0.000 0.207 61 L C 2.075 178.946 176.870 0.002 0.000 1.078 61 L CA 1.781 56.566 54.840 -0.092 0.000 0.749 61 L CB -0.685 41.139 42.059 -0.392 0.000 0.901 61 L HN -0.074 nan 8.230 nan 0.000 0.433 62 K N -0.284 120.131 120.400 0.026 0.000 2.057 62 K HA -0.273 4.050 4.320 0.005 0.000 0.207 62 K C 2.318 178.959 176.600 0.068 0.000 1.049 62 K CA 1.825 58.124 56.287 0.021 0.000 0.931 62 K CB -0.205 32.304 32.500 0.016 0.000 0.714 62 K HN 0.331 nan 8.250 nan 0.000 0.440 63 K N -0.233 120.239 120.400 0.120 0.000 2.032 63 K HA -0.268 4.054 4.320 0.005 0.000 0.209 63 K C 2.201 178.910 176.600 0.182 0.000 1.048 63 K CA 2.084 58.455 56.287 0.141 0.000 0.927 63 K CB -0.297 32.301 32.500 0.163 0.000 0.712 63 K HN 0.292 nan 8.250 nan 0.000 0.441 64 H N -0.469 118.710 119.070 0.182 0.000 2.387 64 H HA -0.009 4.550 4.556 0.005 0.000 0.299 64 H C 1.827 177.234 175.328 0.132 0.000 1.090 64 H CA 1.976 58.154 56.048 0.216 0.000 1.332 64 H CB -0.498 29.503 29.762 0.399 0.000 1.386 64 H HN 0.403 nan 8.280 nan 0.000 0.516 65 G N -1.134 107.690 108.800 0.040 0.000 2.440 65 G HA2 -0.296 3.667 3.960 0.005 0.000 0.218 65 G HA3 -0.296 3.667 3.960 0.005 0.000 0.218 65 G C 1.777 176.655 174.900 -0.036 0.000 1.154 65 G CA 1.370 46.447 45.100 -0.039 0.000 0.767 65 G HN 0.454 nan 8.290 nan 0.000 0.552 66 T N 0.711 115.262 114.554 -0.004 0.000 2.746 66 T HA -0.109 4.243 4.350 0.005 0.000 0.267 66 T C 2.556 177.258 174.700 0.003 0.000 1.039 66 T CA 1.225 63.330 62.100 0.008 0.000 1.142 66 T CB -0.276 68.608 68.868 0.027 0.000 0.866 66 T HN 0.068 nan 8.240 nan 0.000 0.444 67 V N 1.189 121.089 119.914 -0.024 0.000 2.287 67 V HA -0.162 3.961 4.120 0.005 0.000 0.248 67 V C 2.648 178.710 176.094 -0.053 0.000 1.053 67 V CA 1.404 63.686 62.300 -0.029 0.000 1.027 67 V CB -0.713 31.094 31.823 -0.027 0.000 0.646 67 V HN 0.311 nan 8.190 nan 0.000 0.447 68 V N -0.266 119.561 119.914 -0.146 0.000 2.261 68 V HA -0.251 3.872 4.120 0.005 0.000 0.246 68 V C 2.261 178.369 176.094 0.023 0.000 1.047 68 V CA 2.083 64.345 62.300 -0.064 0.000 1.015 68 V CB -0.514 31.263 31.823 -0.076 0.000 0.642 68 V HN 0.441 nan 8.190 nan 0.000 0.446 69 L N -0.521 120.733 121.223 0.053 0.000 2.217 69 L HA -0.119 4.224 4.340 0.005 0.000 0.211 69 L C 2.559 179.573 176.870 0.240 0.000 1.107 69 L CA 1.482 56.428 54.840 0.177 0.000 0.783 69 L CB -0.917 41.216 42.059 0.122 0.000 0.919 69 L HN 0.379 nan 8.230 nan 0.000 0.442 70 T N 0.109 114.741 114.554 0.129 0.000 2.777 70 T HA -0.133 4.220 4.350 0.005 0.000 0.266 70 T C 2.064 176.809 174.700 0.075 0.000 1.040 70 T CA 1.328 63.501 62.100 0.121 0.000 1.141 70 T CB -0.109 68.804 68.868 0.075 0.000 0.868 70 T HN 0.440 nan 8.240 nan 0.000 0.444 71 A N 1.365 124.213 122.820 0.046 0.000 1.877 71 A HA -0.006 4.316 4.320 0.005 0.000 0.216 71 A C 2.233 179.782 177.584 -0.059 0.000 1.186 71 A CA 1.275 53.322 52.037 0.017 0.000 0.620 71 A CB -0.850 18.179 19.000 0.048 0.000 0.822 71 A HN 0.399 nan 8.150 nan 0.000 0.443 72 L N 0.258 121.417 121.223 -0.106 0.000 2.046 72 L HA -0.034 4.309 4.340 0.005 0.000 0.208 72 L C 2.375 178.954 176.870 -0.485 0.000 1.077 72 L CA 2.359 57.000 54.840 -0.331 0.000 0.747 72 L CB -1.142 40.714 42.059 -0.340 0.000 0.896 72 L HN 0.305 nan 8.230 nan 0.000 0.432 73 G N -1.119 107.458 108.800 -0.372 0.000 2.418 73 G HA2 -0.215 3.748 3.960 0.005 0.000 0.217 73 G HA3 -0.215 3.748 3.960 0.005 0.000 0.217 73 G C 1.527 176.208 174.900 -0.364 0.000 1.158 73 G CA 0.590 45.320 45.100 -0.617 0.000 0.771 73 G HN 0.600 nan 8.290 nan 0.000 0.545 74 G N 0.979 109.684 108.800 -0.158 0.000 2.418 74 G HA2 -0.170 3.793 3.960 0.005 0.000 0.217 74 G HA3 -0.170 3.793 3.960 0.005 0.000 0.217 74 G C 1.775 176.599 174.900 -0.125 0.000 1.158 74 G CA 0.823 45.861 45.100 -0.102 0.000 0.771 74 G HN 0.445 nan 8.290 nan 0.000 0.545 75 I N 0.331 120.813 120.570 -0.146 0.000 2.179 75 I HA -0.132 4.041 4.170 0.005 0.000 0.242 75 I C 2.717 178.764 176.117 -0.116 0.000 1.088 75 I CA 0.728 61.971 61.300 -0.094 0.000 1.357 75 I CB -0.200 37.735 38.000 -0.108 0.000 1.051 75 I HN 0.122 nan 8.210 nan 0.000 0.409 76 L N 0.393 121.451 121.223 -0.274 0.000 2.083 76 L HA -0.221 4.122 4.340 0.005 0.000 0.209 76 L C 2.358 179.063 176.870 -0.274 0.000 1.083 76 L CA 1.449 56.143 54.840 -0.243 0.000 0.752 76 L CB -0.574 41.200 42.059 -0.475 0.000 0.899 76 L HN 0.195 nan 8.230 nan 0.000 0.433 77 K N -0.265 119.969 120.400 -0.276 0.000 2.442 77 K HA -0.100 4.223 4.320 0.005 0.000 0.198 77 K C 1.722 178.179 176.600 -0.238 0.000 1.042 77 K CA 0.519 56.672 56.287 -0.223 0.000 0.958 77 K CB 0.074 32.484 32.500 -0.150 0.000 0.766 77 K HN 0.117 nan 8.250 nan 0.000 0.474 78 K N 0.946 121.212 120.400 -0.223 0.000 2.486 78 K HA 0.008 4.331 4.320 0.005 0.000 0.194 78 K C -0.033 176.337 176.600 -0.384 0.000 1.033 78 K CA 0.349 56.518 56.287 -0.197 0.000 1.004 78 K CB 0.146 32.612 32.500 -0.057 0.000 0.798 78 K HN 0.098 nan 8.250 nan 0.000 0.495 79 K N 0.022 119.936 120.400 -0.809 0.000 3.148 79 K HA -0.253 4.069 4.320 0.005 0.000 0.267 79 K C 0.668 176.605 176.600 -1.105 0.000 0.996 79 K CA 0.312 55.476 56.287 -1.871 0.000 0.737 79 K CB -1.930 29.612 32.500 -1.598 0.000 1.308 79 K HN 0.510 nan 8.250 nan 0.000 0.470 80 G N -0.011 108.439 108.800 -0.584 0.000 2.268 80 G HA2 -0.296 3.667 3.960 0.005 0.000 0.240 80 G HA3 -0.296 3.667 3.960 0.005 0.000 0.240 80 G C -0.018 174.368 174.900 -0.856 0.000 1.010 80 G CA 0.244 45.034 45.100 -0.517 0.000 0.618 80 G HN 0.582 nan 8.290 nan 0.000 0.516 81 H N 1.607 120.430 119.070 -0.411 0.000 2.768 81 H HA 0.246 4.805 4.556 0.005 0.000 0.219 81 H C 1.186 176.419 175.328 -0.159 0.000 1.898 81 H CA 0.846 56.735 56.048 -0.266 0.000 1.313 81 H CB -0.790 28.861 29.762 -0.185 0.000 1.701 81 H HN 0.864 nan 8.280 nan 0.000 0.534 82 H N -0.804 118.277 119.070 0.018 0.000 2.662 82 H HA 0.099 4.657 4.556 0.004 0.000 0.268 82 H C 1.261 176.602 175.328 0.022 0.000 1.152 82 H CA -0.115 55.941 56.048 0.013 0.000 1.072 82 H CB 0.664 30.432 29.762 0.011 0.000 1.660 82 H HN 0.236 nan 8.280 nan 0.000 0.584 83 E N 2.710 123.034 120.200 0.207 0.000 2.070 83 E HA -0.196 4.157 4.350 0.005 0.000 0.197 83 E C 2.318 178.980 176.600 0.103 0.000 1.004 83 E CA 2.178 58.671 56.400 0.155 0.000 0.805 83 E CB -0.256 29.496 29.700 0.086 0.000 0.744 83 E HN 0.522 nan 8.360 nan 0.000 0.451 84 A N -0.060 122.808 122.820 0.081 0.000 1.969 84 A HA -0.141 4.182 4.320 0.005 0.000 0.218 84 A C 2.002 179.619 177.584 0.055 0.000 1.169 84 A CA 1.723 53.793 52.037 0.056 0.000 0.635 84 A CB -0.496 18.529 19.000 0.041 0.000 0.810 84 A HN 0.299 nan 8.150 nan 0.000 0.445 85 E N -0.650 119.592 120.200 0.069 0.000 2.112 85 E HA 0.025 4.378 4.350 0.005 0.000 0.190 85 E C 1.902 178.528 176.600 0.043 0.000 0.979 85 E CA 0.827 57.261 56.400 0.055 0.000 0.814 85 E CB -0.176 29.558 29.700 0.057 0.000 0.762 85 E HN 0.599 nan 8.360 nan 0.000 0.460 86 L N 0.463 121.704 121.223 0.030 0.000 2.202 86 L HA 0.020 4.363 4.340 0.005 0.000 0.205 86 L C 2.211 179.071 176.870 -0.016 0.000 1.083 86 L CA 0.989 55.808 54.840 -0.035 0.000 0.790 86 L CB -0.045 41.915 42.059 -0.165 0.000 0.942 86 L HN -0.020 nan 8.230 nan 0.000 0.452 87 K N 0.404 120.814 120.400 0.018 0.000 2.020 87 K HA -0.177 4.146 4.320 0.005 0.000 0.212 87 K C -0.639 175.979 176.600 0.029 0.000 1.050 87 K CA 2.109 58.409 56.287 0.021 0.000 0.929 87 K CB -1.093 31.425 32.500 0.031 0.000 0.714 87 K HN 0.291 nan 8.250 nan 0.000 0.443 88 P HA -0.166 nan 4.420 nan 0.000 0.217 88 P C 1.565 178.914 177.300 0.082 0.000 1.150 88 P CA 1.307 64.436 63.100 0.048 0.000 0.832 88 P CB -0.046 31.684 31.700 0.050 0.000 0.787 89 L N -0.637 120.641 121.223 0.091 0.000 2.056 89 L HA -0.108 4.234 4.340 0.005 0.000 0.207 89 L C 2.761 179.723 176.870 0.154 0.000 1.078 89 L CA 1.481 56.409 54.840 0.148 0.000 0.749 89 L CB -1.066 41.040 42.059 0.078 0.000 0.901 89 L HN -0.055 nan 8.230 nan 0.000 0.433 90 A N -0.524 122.327 122.820 0.051 0.000 1.902 90 A HA -0.253 4.070 4.320 0.005 0.000 0.217 90 A C 2.185 179.880 177.584 0.184 0.000 1.181 90 A CA 1.560 53.657 52.037 0.100 0.000 0.623 90 A CB -0.449 18.560 19.000 0.015 0.000 0.818 90 A HN 0.480 nan 8.150 nan 0.000 0.443 91 Q N -0.887 118.962 119.800 0.081 0.000 2.119 91 Q HA -0.116 4.226 4.340 0.005 0.000 0.201 91 Q C 2.443 178.399 176.000 -0.072 0.000 0.972 91 Q CA 1.462 57.262 55.803 -0.004 0.000 0.847 91 Q CB -0.253 28.477 28.738 -0.013 0.000 0.903 91 Q HN 0.676 nan 8.270 nan 0.000 0.433 92 S N -0.033 115.660 115.700 -0.012 0.000 2.368 92 S HA -0.187 4.286 4.470 0.005 0.000 0.225 92 S C 1.624 176.059 174.600 -0.276 0.000 1.030 92 S CA 1.245 59.353 58.200 -0.154 0.000 0.999 92 S CB -0.092 63.097 63.200 -0.018 0.000 0.844 92 S HN 0.437 nan 8.310 nan 0.000 0.459 93 H N 0.723 119.768 119.070 -0.042 0.000 2.423 93 H HA 0.279 4.838 4.556 0.005 0.000 0.297 93 H C 2.269 177.440 175.328 -0.262 0.000 1.075 93 H CA 1.291 57.367 56.048 0.047 0.000 1.342 93 H CB -0.409 29.489 29.762 0.226 0.000 1.395 93 H HN 0.486 nan 8.280 nan 0.000 0.530 94 A N -0.069 122.487 122.820 -0.440 0.000 1.843 94 A HA -0.135 4.188 4.320 0.005 0.000 0.213 94 A C 2.500 179.424 177.584 -1.100 0.000 1.202 94 A CA 1.948 53.147 52.037 -1.397 0.000 0.607 94 A CB -0.935 17.269 19.000 -1.327 0.000 0.847 94 A HN 0.545 nan 8.150 nan 0.000 0.445 95 T N -2.468 111.727 114.554 -0.597 0.000 2.894 95 T HA -0.001 4.352 4.350 0.005 0.000 0.258 95 T C 1.901 176.396 174.700 -0.341 0.000 1.043 95 T CA 1.589 63.449 62.100 -0.401 0.000 1.141 95 T CB -0.090 68.622 68.868 -0.260 0.000 0.873 95 T HN 0.422 nan 8.240 nan 0.000 0.449 96 K N -0.369 119.781 120.400 -0.417 0.000 2.121 96 K HA 0.032 4.355 4.320 0.005 0.000 0.203 96 K C 2.323 178.700 176.600 -0.372 0.000 1.041 96 K CA 0.527 56.554 56.287 -0.434 0.000 0.969 96 K CB 0.086 32.214 32.500 -0.621 0.000 0.799 96 K HN 0.367 nan 8.250 nan 0.000 0.456 97 H N 1.123 120.042 119.070 -0.252 0.000 2.544 97 H HA 0.150 4.709 4.556 0.005 0.000 0.269 97 H C -0.108 175.120 175.328 -0.166 0.000 0.970 97 H CA 0.524 56.425 56.048 -0.245 0.000 1.219 97 H CB 0.505 30.045 29.762 -0.370 0.000 1.421 97 H HN 0.091 nan 8.280 nan 0.000 0.555 98 K N 0.581 120.898 120.400 -0.139 0.000 3.239 98 K HA -0.130 4.192 4.320 0.005 0.000 0.270 98 K C -0.622 176.089 176.600 0.184 0.000 1.049 98 K CA 0.243 56.516 56.287 -0.024 0.000 0.769 98 K CB -2.096 30.453 32.500 0.083 0.000 1.305 98 K HN 0.244 nan 8.250 nan 0.000 0.469 99 I N 2.229 122.892 120.570 0.155 0.000 2.291 99 I HA 0.181 4.354 4.170 0.005 0.000 0.290 99 I C -1.602 174.722 176.117 0.345 0.000 1.050 99 I CA -2.716 58.735 61.300 0.251 0.000 1.245 99 I CB 0.468 38.697 38.000 0.381 0.000 1.405 99 I HN -0.064 nan 8.210 nan 0.000 0.478 100 P HA 0.066 nan 4.420 nan 0.000 0.269 100 P C 1.188 178.519 177.300 0.053 0.000 1.215 100 P CA -0.249 62.813 63.100 -0.063 0.000 0.780 100 P CB 1.494 32.916 31.700 -0.464 0.000 0.898 101 I N 1.859 122.529 120.570 0.167 0.000 2.423 101 I HA -0.258 3.915 4.170 0.005 0.000 0.254 101 I C 2.195 178.248 176.117 -0.108 0.000 1.151 101 I CA 1.773 63.081 61.300 0.015 0.000 1.421 101 I CB -0.574 37.397 38.000 -0.048 0.000 1.079 101 I HN 0.259 nan 8.210 nan 0.000 0.431 102 K N -0.001 120.284 120.400 -0.191 0.000 2.113 102 K HA -0.237 4.086 4.320 0.005 0.000 0.208 102 K C 1.901 178.178 176.600 -0.538 0.000 1.047 102 K CA 1.875 57.939 56.287 -0.372 0.000 0.928 102 K CB -0.478 31.808 32.500 -0.355 0.000 0.716 102 K HN 0.372 nan 8.250 nan 0.000 0.446 103 Y N 0.342 120.405 120.300 -0.395 0.000 2.373 103 Y HA -0.020 4.533 4.550 0.005 0.000 0.293 103 Y C 1.862 177.742 175.900 -0.033 0.000 1.129 103 Y CA 0.550 58.534 58.100 -0.193 0.000 1.226 103 Y CB -0.505 38.031 38.460 0.126 0.000 1.000 103 Y HN 0.008 nan 8.280 nan 0.000 0.549 104 L N -0.348 120.943 121.223 0.113 0.000 2.156 104 L HA -0.144 4.199 4.340 0.005 0.000 0.208 104 L C 2.431 179.347 176.870 0.077 0.000 1.095 104 L CA 1.290 56.192 54.840 0.104 0.000 0.770 104 L CB -0.431 41.624 42.059 -0.006 0.000 0.914 104 L HN 0.175 nan 8.230 nan 0.000 0.439 105 E N 0.574 120.757 120.200 -0.029 0.000 2.051 105 E HA -0.227 4.126 4.350 0.005 0.000 0.192 105 E C 2.234 178.908 176.600 0.123 0.000 0.991 105 E CA 1.410 57.810 56.400 0.000 0.000 0.799 105 E CB -0.013 29.630 29.700 -0.095 0.000 0.748 105 E HN 0.291 nan 8.360 nan 0.000 0.449 106 F N 1.115 121.073 119.950 0.013 0.000 2.095 106 F HA -0.180 4.350 4.527 0.005 0.000 0.298 106 F C 2.448 178.265 175.800 0.028 0.000 1.104 106 F CA 0.853 58.800 58.000 -0.088 0.000 1.232 106 F CB -0.864 37.908 39.000 -0.381 0.000 0.987 106 F HN 0.134 nan 8.300 nan 0.000 0.475 107 I N -0.987 119.742 120.570 0.264 0.000 2.439 107 I HA -0.252 3.921 4.170 0.005 0.000 0.251 107 I C 2.253 178.475 176.117 0.175 0.000 1.139 107 I CA 0.848 62.268 61.300 0.199 0.000 1.438 107 I CB -0.199 37.921 38.000 0.201 0.000 1.085 107 I HN 0.013 nan 8.210 nan 0.000 0.427 108 S N 0.696 116.507 115.700 0.185 0.000 2.356 108 S HA -0.204 4.269 4.470 0.005 0.000 0.223 108 S C 1.530 176.233 174.600 0.172 0.000 1.032 108 S CA 1.619 59.920 58.200 0.168 0.000 1.005 108 S CB -0.343 62.956 63.200 0.166 0.000 0.867 108 S HN 0.497 nan 8.310 nan 0.000 0.449 109 D N 1.679 122.193 120.400 0.190 0.000 2.144 109 D HA -0.002 4.640 4.640 0.005 0.000 0.199 109 D C 2.097 178.521 176.300 0.206 0.000 0.984 109 D CA 1.163 55.284 54.000 0.202 0.000 0.834 109 D CB -0.476 40.455 40.800 0.218 0.000 0.955 109 D HN 0.379 nan 8.370 nan 0.000 0.465 110 A N 0.588 123.516 122.820 0.180 0.000 1.933 110 A HA -0.144 4.179 4.320 0.005 0.000 0.218 110 A C 2.358 180.039 177.584 0.162 0.000 1.175 110 A CA 0.872 52.998 52.037 0.150 0.000 0.628 110 A CB -0.685 18.371 19.000 0.093 0.000 0.814 110 A HN 0.204 nan 8.150 nan 0.000 0.444 111 I N -0.027 120.628 120.570 0.141 0.000 2.179 111 I HA -0.242 3.931 4.170 0.005 0.000 0.242 111 I C 2.166 178.355 176.117 0.119 0.000 1.088 111 I CA 0.912 62.281 61.300 0.116 0.000 1.357 111 I CB -0.271 37.798 38.000 0.114 0.000 1.051 111 I HN 0.250 nan 8.210 nan 0.000 0.409 112 I N 0.299 120.982 120.570 0.189 0.000 2.226 112 I HA -0.327 3.846 4.170 0.005 0.000 0.245 112 I C 2.600 178.896 176.117 0.300 0.000 1.100 112 I CA 1.912 63.376 61.300 0.272 0.000 1.374 112 I CB -1.628 36.567 38.000 0.325 0.000 1.057 112 I HN 0.356 nan 8.210 nan 0.000 0.413 113 H N 0.879 120.067 119.070 0.196 0.000 2.321 113 H HA -0.110 4.452 4.556 0.010 0.000 0.300 113 H C 2.208 177.611 175.328 0.126 0.000 1.087 113 H CA 2.026 58.182 56.048 0.180 0.000 1.319 113 H CB -0.002 29.827 29.762 0.111 0.000 1.379 113 H HN 0.022 nan 8.280 nan 0.000 0.501 114 V N 0.565 120.565 119.914 0.143 0.000 2.407 114 V HA -0.232 3.891 4.120 0.005 0.000 0.248 114 V C 2.625 178.692 176.094 -0.046 0.000 1.055 114 V CA 1.702 64.021 62.300 0.031 0.000 1.049 114 V CB -0.575 31.274 31.823 0.043 0.000 0.662 114 V HN 0.411 nan 8.190 nan 0.000 0.455 115 L N -0.991 120.184 121.223 -0.080 0.000 2.017 115 L HA -0.196 4.147 4.340 0.005 0.000 0.208 115 L C 2.676 179.470 176.870 -0.127 0.000 1.073 115 L CA 1.597 56.298 54.840 -0.232 0.000 0.745 115 L CB -0.832 40.685 42.059 -0.903 0.000 0.894 115 L HN 0.401 nan 8.230 nan 0.000 0.432 116 H N -1.457 117.638 119.070 0.042 0.000 2.389 116 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 116 H C 2.595 177.884 175.328 -0.065 0.000 1.081 116 H CA 1.636 57.739 56.048 0.093 0.000 1.345 116 H CB -0.015 29.799 29.762 0.086 0.000 1.393 116 H HN 0.251 nan 8.280 nan 0.000 0.520 117 S N 0.315 115.967 115.700 -0.079 0.000 2.368 117 S HA -0.089 4.384 4.470 0.005 0.000 0.224 117 S C 1.894 176.394 174.600 -0.168 0.000 1.029 117 S CA 1.089 59.197 58.200 -0.153 0.000 0.988 117 S CB 0.137 63.213 63.200 -0.207 0.000 0.838 117 S HN 0.372 nan 8.310 nan 0.000 0.462 118 K N -0.555 119.689 120.400 -0.259 0.000 2.361 118 K HA 0.097 4.420 4.320 0.005 0.000 0.196 118 K C 0.058 176.222 176.600 -0.726 0.000 1.039 118 K CA 0.529 56.499 56.287 -0.528 0.000 1.001 118 K CB 0.130 32.190 32.500 -0.732 0.000 0.795 118 K HN 0.481 nan 8.250 nan 0.000 0.495 119 H N 0.501 119.546 119.070 -0.042 0.000 2.616 119 H HA 0.187 4.744 4.556 0.002 0.000 0.229 119 H C -2.652 172.714 175.328 0.062 0.000 1.418 119 H CA -1.944 54.102 56.048 -0.004 0.000 1.248 119 H CB 0.399 30.142 29.762 -0.031 0.000 1.822 119 H HN 0.053 nan 8.280 nan 0.000 0.522 120 P HA 0.062 nan 4.420 nan 0.000 0.271 120 P C 1.200 178.579 177.300 0.131 0.000 1.220 120 P CA 1.047 64.227 63.100 0.133 0.000 0.768 120 P CB 1.186 32.917 31.700 0.052 0.000 0.848 121 G N 2.959 111.856 108.800 0.161 0.000 2.179 121 G HA2 -0.261 3.702 3.960 0.005 0.000 0.260 121 G HA3 -0.261 3.702 3.960 0.005 0.000 0.260 121 G C 0.460 175.437 174.900 0.128 0.000 0.977 121 G CA 0.517 45.688 45.100 0.118 0.000 0.641 121 G HN 0.584 nan 8.290 nan 0.000 0.533 122 D N -1.202 119.303 120.400 0.175 0.000 2.571 122 D HA 0.389 5.032 4.640 0.005 0.000 0.239 122 D C -0.341 176.087 176.300 0.214 0.000 1.267 122 D CA -0.534 53.559 54.000 0.155 0.000 0.823 122 D CB -0.064 40.818 40.800 0.136 0.000 1.056 122 D HN 0.139 nan 8.370 nan 0.000 0.494 123 F N 0.688 120.654 119.950 0.027 0.000 2.686 123 F HA 0.603 5.129 4.527 -0.003 0.000 0.365 123 F C 0.341 176.153 175.800 0.021 0.000 1.196 123 F CA -1.089 56.874 58.000 -0.060 0.000 1.198 123 F CB 0.411 39.257 39.000 -0.257 0.000 1.454 123 F HN -0.091 nan 8.300 nan 0.000 0.539 124 G N 1.709 110.489 108.800 -0.034 0.000 2.651 124 G HA2 0.398 4.361 3.960 0.005 0.000 0.260 124 G HA3 0.398 4.361 3.960 0.005 0.000 0.260 124 G C 0.849 175.629 174.900 -0.201 0.000 1.216 124 G CA -0.083 44.971 45.100 -0.076 0.000 0.913 124 G HN 0.787 nan 8.290 nan 0.000 0.535 125 A N -0.017 122.731 122.820 -0.120 0.000 1.933 125 A HA -0.085 4.237 4.320 0.005 0.000 0.218 125 A C 2.058 179.559 177.584 -0.139 0.000 1.175 125 A CA 2.311 54.270 52.037 -0.130 0.000 0.628 125 A CB -0.536 18.420 19.000 -0.073 0.000 0.814 125 A HN 0.697 nan 8.150 nan 0.000 0.444 126 D N 0.578 120.918 120.400 -0.099 0.000 2.117 126 D HA -0.041 4.602 4.640 0.005 0.000 0.197 126 D C 1.830 178.075 176.300 -0.092 0.000 0.987 126 D CA 1.600 55.553 54.000 -0.078 0.000 0.829 126 D CB -0.875 39.899 40.800 -0.044 0.000 0.961 126 D HN 0.380 nan 8.370 nan 0.000 0.460 127 A N 0.429 123.183 122.820 -0.110 0.000 1.902 127 A HA -0.250 4.073 4.320 0.005 0.000 0.217 127 A C 2.307 179.793 177.584 -0.162 0.000 1.181 127 A CA 1.999 54.002 52.037 -0.056 0.000 0.623 127 A CB -0.986 18.050 19.000 0.060 0.000 0.818 127 A HN 0.369 nan 8.150 nan 0.000 0.443 128 Q N -0.566 118.888 119.800 -0.577 0.000 2.084 128 Q HA -0.117 4.226 4.340 0.005 0.000 0.202 128 Q C 2.059 177.971 176.000 -0.147 0.000 0.978 128 Q CA 1.765 57.240 55.803 -0.545 0.000 0.844 128 Q CB -0.587 27.794 28.738 -0.594 0.000 0.898 128 Q HN 0.568 nan 8.270 nan 0.000 0.426 129 G N 0.381 109.103 108.800 -0.131 0.000 2.476 129 G HA2 -0.308 3.655 3.960 0.005 0.000 0.218 129 G HA3 -0.308 3.655 3.960 0.005 0.000 0.218 129 G C 1.449 176.308 174.900 -0.068 0.000 1.164 129 G CA 1.102 46.155 45.100 -0.077 0.000 0.768 129 G HN 0.523 nan 8.290 nan 0.000 0.560 130 A N 0.030 122.808 122.820 -0.070 0.000 1.873 130 A HA 0.063 4.385 4.320 0.005 0.000 0.215 130 A C 2.340 179.881 177.584 -0.073 0.000 1.186 130 A CA 2.257 54.236 52.037 -0.098 0.000 0.616 130 A CB -0.384 18.570 19.000 -0.078 0.000 0.823 130 A HN 0.386 nan 8.150 nan 0.000 0.442 131 M N 0.129 119.751 119.600 0.038 0.000 2.159 131 M HA -0.093 4.390 4.480 0.005 0.000 0.263 131 M C 1.954 178.295 176.300 0.067 0.000 1.063 131 M CA 2.373 57.733 55.300 0.099 0.000 1.110 131 M CB -1.045 31.716 32.600 0.269 0.000 1.374 131 M HN 0.367 nan 8.290 nan 0.000 0.411 132 T N 0.469 115.059 114.554 0.060 0.000 2.708 132 T HA -0.161 4.192 4.350 0.005 0.000 0.266 132 T C 1.825 176.529 174.700 0.006 0.000 1.037 132 T CA 1.706 63.836 62.100 0.050 0.000 1.146 132 T CB -0.195 68.697 68.868 0.041 0.000 0.865 132 T HN 0.441 nan 8.240 nan 0.000 0.435 133 K N 0.931 121.300 120.400 -0.052 0.000 2.063 133 K HA -0.011 4.311 4.320 0.005 0.000 0.208 133 K C 2.642 179.177 176.600 -0.107 0.000 1.048 133 K CA 1.220 57.449 56.287 -0.098 0.000 0.928 133 K CB -0.273 32.122 32.500 -0.175 0.000 0.713 133 K HN 0.293 nan 8.250 nan 0.000 0.442 134 A N 1.234 123.970 122.820 -0.141 0.000 1.898 134 A HA -0.108 4.215 4.320 0.005 0.000 0.216 134 A C 2.082 179.706 177.584 0.066 0.000 1.181 134 A CA 1.172 53.156 52.037 -0.089 0.000 0.620 134 A CB -0.510 18.440 19.000 -0.083 0.000 0.819 134 A HN 0.153 nan 8.150 nan 0.000 0.442 135 L N -0.861 120.400 121.223 0.063 0.000 2.156 135 L HA -0.150 4.193 4.340 0.005 0.000 0.208 135 L C 2.517 179.491 176.870 0.174 0.000 1.095 135 L CA 1.290 56.208 54.840 0.130 0.000 0.770 135 L CB -0.514 41.611 42.059 0.109 0.000 0.914 135 L HN 0.454 nan 8.230 nan 0.000 0.439 136 E N 0.075 120.333 120.200 0.096 0.000 2.072 136 E HA -0.250 4.103 4.350 0.005 0.000 0.191 136 E C 2.095 178.737 176.600 0.071 0.000 0.985 136 E CA 1.024 57.464 56.400 0.066 0.000 0.801 136 E CB -0.116 29.601 29.700 0.029 0.000 0.750 136 E HN 0.239 nan 8.360 nan 0.000 0.452 137 L N 0.655 121.935 121.223 0.095 0.000 2.017 137 L HA -0.160 4.182 4.340 0.005 0.000 0.208 137 L C 2.104 179.083 176.870 0.180 0.000 1.073 137 L CA 1.547 56.467 54.840 0.133 0.000 0.745 137 L CB -0.585 41.580 42.059 0.176 0.000 0.894 137 L HN 0.091 nan 8.230 nan 0.000 0.432 138 F N 0.604 120.575 119.950 0.035 0.000 2.069 138 F HA -0.276 4.255 4.527 0.006 0.000 0.298 138 F C 2.778 178.516 175.800 -0.103 0.000 1.113 138 F CA 2.311 60.266 58.000 -0.075 0.000 1.214 138 F CB -0.465 38.485 39.000 -0.083 0.000 0.978 138 F HN 0.097 nan 8.300 nan 0.000 0.474 139 R N 0.471 120.884 120.500 -0.145 0.000 2.081 139 R HA -0.207 4.136 4.340 0.005 0.000 0.235 139 R C 2.390 178.536 176.300 -0.258 0.000 1.131 139 R CA 1.790 57.720 56.100 -0.284 0.000 0.960 139 R CB -0.731 29.529 30.300 -0.066 0.000 0.856 139 R HN 0.472 nan 8.270 nan 0.000 0.436 140 N N -0.088 118.535 118.700 -0.128 0.000 2.188 140 N HA -0.144 4.599 4.740 0.005 0.000 0.184 140 N C 0.669 176.115 175.510 -0.106 0.000 1.018 140 N CA 1.383 54.376 53.050 -0.095 0.000 0.858 140 N CB 0.008 38.476 38.487 -0.032 0.000 0.989 140 N HN 0.230 nan 8.380 nan 0.000 0.426 141 D N 0.898 121.240 120.400 -0.097 0.000 2.144 141 D HA -0.030 4.613 4.640 0.005 0.000 0.200 141 D C 2.023 178.218 176.300 -0.175 0.000 0.978 141 D CA 0.439 54.397 54.000 -0.069 0.000 0.833 141 D CB -0.108 40.731 40.800 0.064 0.000 0.961 141 D HN 0.368 nan 8.370 nan 0.000 0.470 142 I N 1.041 121.400 120.570 -0.353 0.000 2.226 142 I HA -0.256 3.917 4.170 0.005 0.000 0.245 142 I C 2.419 178.275 176.117 -0.435 0.000 1.100 142 I CA 0.958 61.981 61.300 -0.462 0.000 1.374 142 I CB -0.208 37.353 38.000 -0.733 0.000 1.057 142 I HN -0.070 nan 8.210 nan 0.000 0.413 143 A N 0.810 123.409 122.820 -0.368 0.000 1.940 143 A HA -0.217 4.105 4.320 0.005 0.000 0.219 143 A C 2.537 180.089 177.584 -0.054 0.000 1.176 143 A CA 1.987 53.889 52.037 -0.224 0.000 0.631 143 A CB -0.804 18.106 19.000 -0.150 0.000 0.814 143 A HN 0.454 nan 8.150 nan 0.000 0.446 144 A N -0.351 122.437 122.820 -0.053 0.000 1.902 144 A HA -0.135 4.188 4.320 0.005 0.000 0.217 144 A C 2.071 179.678 177.584 0.040 0.000 1.181 144 A CA 1.770 53.807 52.037 0.000 0.000 0.623 144 A CB -0.315 18.682 19.000 -0.005 0.000 0.818 144 A HN 0.366 nan 8.150 nan 0.000 0.443 145 K N -0.893 119.529 120.400 0.036 0.000 2.097 145 K HA -0.106 4.217 4.320 0.005 0.000 0.205 145 K C 1.791 178.522 176.600 0.218 0.000 1.050 145 K CA 1.200 57.544 56.287 0.095 0.000 0.938 145 K CB -0.723 31.821 32.500 0.073 0.000 0.718 145 K HN 0.582 nan 8.250 nan 0.000 0.442 146 Y N 1.771 122.082 120.300 0.018 0.000 2.181 146 Y HA -0.159 4.394 4.550 0.005 0.000 0.288 146 Y C 2.498 178.443 175.900 0.076 0.000 1.146 146 Y CA 0.929 59.082 58.100 0.088 0.000 1.164 146 Y CB -0.557 37.980 38.460 0.128 0.000 0.982 146 Y HN 0.100 nan 8.280 nan 0.000 0.515 147 K N 0.589 121.108 120.400 0.199 0.000 2.057 147 K HA -0.243 4.080 4.320 0.005 0.000 0.207 147 K C 2.133 178.778 176.600 0.075 0.000 1.049 147 K CA 1.662 58.011 56.287 0.104 0.000 0.931 147 K CB -0.189 32.349 32.500 0.063 0.000 0.714 147 K HN 0.377 nan 8.250 nan 0.000 0.440 148 E N 0.611 120.856 120.200 0.074 0.000 2.070 148 E HA -0.218 4.135 4.350 0.005 0.000 0.197 148 E C 1.794 178.421 176.600 0.045 0.000 1.004 148 E CA 1.513 57.943 56.400 0.050 0.000 0.805 148 E CB -0.083 29.646 29.700 0.047 0.000 0.744 148 E HN 0.380 nan 8.360 nan 0.000 0.451 149 L N -0.592 120.667 121.223 0.059 0.000 2.478 149 L HA 0.124 4.466 4.340 0.005 0.000 0.223 149 L C 1.532 178.432 176.870 0.051 0.000 1.140 149 L CA 0.397 55.260 54.840 0.039 0.000 0.842 149 L CB -0.081 41.986 42.059 0.013 0.000 0.953 149 L HN 0.445 nan 8.230 nan 0.000 0.452 150 G N 0.482 109.318 108.800 0.059 0.000 2.179 150 G HA2 -0.352 3.611 3.960 0.005 0.000 0.257 150 G HA3 -0.352 3.611 3.960 0.005 0.000 0.257 150 G C 0.071 174.995 174.900 0.041 0.000 1.010 150 G CA -0.033 45.090 45.100 0.037 0.000 0.736 150 G HN 0.248 nan 8.290 nan 0.000 0.513 151 F N 0.663 120.547 119.950 -0.109 0.000 2.410 151 F HA 0.615 5.144 4.527 0.004 0.000 0.348 151 F C 1.021 176.728 175.800 -0.154 0.000 1.106 151 F CA -0.559 57.321 58.000 -0.200 0.000 1.163 151 F CB 1.192 39.938 39.000 -0.423 0.000 1.129 151 F HN 0.036 nan 8.300 nan 0.000 0.516 152 Q N 3.841 123.020 119.800 -1.036 0.000 2.532 152 Q HA 0.376 4.719 4.340 0.005 0.000 0.247 152 Q C 0.511 175.823 176.000 -1.146 0.000 0.872 152 Q CA 0.663 55.986 55.803 -0.800 0.000 0.963 152 Q CB 1.164 29.663 28.738 -0.399 0.000 1.159 152 Q HN 0.867 nan 8.270 nan 0.000 0.598 153 G N 0.000 107.996 108.800 -1.340 0.000 5.446 153 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 153 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 153 G CA 0.000 44.648 45.100 -0.754 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925