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 1myh_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDRFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTVLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.879 174.900 -0.035 0.000 0.946 1 G CA 0.000 45.106 45.100 0.011 0.000 0.502 2 L N 2.227 123.425 121.223 -0.041 0.000 2.292 2 L HA 0.589 4.929 4.340 -0.001 0.000 0.284 2 L C 1.322 178.183 176.870 -0.015 0.000 1.065 2 L CA -0.213 54.490 54.840 -0.228 0.000 0.806 2 L CB 1.489 43.003 42.059 -0.909 0.000 1.175 2 L HN 0.740 nan 8.230 nan 0.000 0.431 3 S N 0.738 116.404 115.700 -0.056 0.000 2.617 3 S HA 0.118 4.587 4.470 -0.001 0.000 0.259 3 S C 0.663 175.334 174.600 0.119 0.000 1.301 3 S CA -0.424 57.797 58.200 0.034 0.000 0.984 3 S CB 0.577 63.773 63.200 -0.006 0.000 0.954 3 S HN 0.624 nan 8.310 nan 0.000 0.572 4 D N 1.039 121.525 120.400 0.143 0.000 2.219 4 D HA 0.080 4.720 4.640 -0.001 0.000 0.205 4 D C 1.973 178.362 176.300 0.148 0.000 0.970 4 D CA 1.465 55.581 54.000 0.194 0.000 0.851 4 D CB -0.824 40.050 40.800 0.123 0.000 0.943 4 D HN 0.739 nan 8.370 nan 0.000 0.488 5 G N 0.436 109.276 108.800 0.067 0.000 2.453 5 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.215 5 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.215 5 G C 1.477 176.376 174.900 -0.003 0.000 1.147 5 G CA 0.140 45.261 45.100 0.036 0.000 0.802 5 G HN 0.249 nan 8.290 nan 0.000 0.535 6 E N -0.027 120.133 120.200 -0.068 0.000 2.028 6 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 6 E C 2.142 178.609 176.600 -0.222 0.000 0.988 6 E CA 0.830 57.116 56.400 -0.190 0.000 0.799 6 E CB -0.251 29.277 29.700 -0.287 0.000 0.755 6 E HN 0.625 nan 8.360 nan 0.000 0.447 7 W N 1.479 122.778 121.300 -0.003 0.000 2.304 7 W HA -0.281 4.379 4.660 -0.001 0.000 0.315 7 W C 2.652 179.178 176.519 0.011 0.000 1.233 7 W CA 1.178 58.522 57.345 -0.002 0.000 1.261 7 W CB -0.312 29.142 29.460 -0.009 0.000 1.150 7 W HN 0.114 nan 8.180 nan 0.000 0.494 8 Q N -0.034 119.902 119.800 0.227 0.000 2.061 8 Q HA -0.177 4.163 4.340 -0.001 0.000 0.204 8 Q C 2.208 178.271 176.000 0.105 0.000 0.984 8 Q CA 1.754 57.646 55.803 0.148 0.000 0.846 8 Q CB -0.918 27.882 28.738 0.103 0.000 0.902 8 Q HN 0.368 nan 8.270 nan 0.000 0.421 9 L N -0.890 120.367 121.223 0.057 0.000 2.083 9 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 9 L C 2.173 179.091 176.870 0.080 0.000 1.083 9 L CA 0.713 55.576 54.840 0.038 0.000 0.752 9 L CB -0.500 41.550 42.059 -0.015 0.000 0.899 9 L HN 0.107 nan 8.230 nan 0.000 0.433 10 V N 0.275 120.231 119.914 0.069 0.000 2.295 10 V HA -0.292 3.828 4.120 -0.001 0.000 0.246 10 V C 2.353 178.576 176.094 0.215 0.000 1.049 10 V CA 1.693 64.068 62.300 0.125 0.000 1.024 10 V CB -0.378 31.457 31.823 0.019 0.000 0.648 10 V HN 0.362 nan 8.190 nan 0.000 0.447 11 L N -0.125 121.232 121.223 0.223 0.000 2.217 11 L HA -0.129 4.211 4.340 -0.001 0.000 0.211 11 L C 2.152 179.133 176.870 0.185 0.000 1.107 11 L CA 1.691 56.662 54.840 0.219 0.000 0.783 11 L CB -1.028 41.144 42.059 0.188 0.000 0.919 11 L HN 0.482 nan 8.230 nan 0.000 0.442 12 N N 0.118 118.901 118.700 0.139 0.000 2.080 12 N HA -0.141 4.598 4.740 -0.001 0.000 0.189 12 N C 1.893 177.448 175.510 0.074 0.000 1.036 12 N CA 1.240 54.344 53.050 0.091 0.000 0.846 12 N CB -0.157 38.369 38.487 0.066 0.000 1.015 12 N HN 0.048 nan 8.380 nan 0.000 0.423 13 V N 0.825 120.802 119.914 0.105 0.000 2.287 13 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 13 V C 1.893 177.976 176.094 -0.019 0.000 1.053 13 V CA 1.449 63.784 62.300 0.058 0.000 1.027 13 V CB -0.977 30.953 31.823 0.178 0.000 0.646 13 V HN 0.574 nan 8.190 nan 0.000 0.447 14 W N 1.508 122.772 121.300 -0.061 0.000 2.321 14 W HA -0.197 4.463 4.660 -0.000 0.000 0.285 14 W C 2.129 178.580 176.519 -0.113 0.000 1.213 14 W CA 1.682 58.973 57.345 -0.090 0.000 1.205 14 W CB -0.316 29.124 29.460 -0.034 0.000 1.134 14 W HN 0.412 nan 8.180 nan 0.000 0.549 15 G N 0.354 109.130 108.800 -0.040 0.000 2.448 15 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 15 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 15 G C 1.545 176.309 174.900 -0.227 0.000 1.135 15 G CA 0.550 45.599 45.100 -0.086 0.000 0.784 15 G HN -0.005 nan 8.290 nan 0.000 0.543 16 K N 0.535 120.743 120.400 -0.321 0.000 2.057 16 K HA 0.013 4.333 4.320 -0.001 0.000 0.207 16 K C 2.642 178.925 176.600 -0.529 0.000 1.049 16 K CA 0.531 56.562 56.287 -0.426 0.000 0.931 16 K CB -0.976 31.104 32.500 -0.701 0.000 0.714 16 K HN 0.243 nan 8.250 nan 0.000 0.440 17 V N 1.504 120.904 119.914 -0.856 0.000 2.343 17 V HA -0.209 3.911 4.120 -0.001 0.000 0.247 17 V C 1.940 177.569 176.094 -0.775 0.000 1.051 17 V CA 1.731 63.276 62.300 -1.257 0.000 1.036 17 V CB -0.374 30.392 31.823 -1.762 0.000 0.654 17 V HN 0.399 nan 8.190 nan 0.000 0.451 18 E N 0.032 119.863 120.200 -0.615 0.000 2.338 18 E HA -0.081 4.269 4.350 -0.001 0.000 0.197 18 E C 2.117 178.621 176.600 -0.161 0.000 1.007 18 E CA 0.912 57.130 56.400 -0.304 0.000 0.849 18 E CB -0.187 29.427 29.700 -0.144 0.000 0.774 18 E HN 0.614 nan 8.360 nan 0.000 0.506 19 A N 1.187 123.910 122.820 -0.161 0.000 2.119 19 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 19 A C 0.855 178.434 177.584 -0.009 0.000 1.152 19 A CA 0.790 52.792 52.037 -0.059 0.000 0.708 19 A CB 0.355 19.337 19.000 -0.031 0.000 0.805 19 A HN 0.086 nan 8.150 nan 0.000 0.460 20 D N -1.197 119.216 120.400 0.023 0.000 2.714 20 D HA 0.310 4.950 4.640 -0.001 0.000 0.264 20 D C 0.709 177.080 176.300 0.117 0.000 1.231 20 D CA -0.211 53.839 54.000 0.084 0.000 0.802 20 D CB 0.326 41.189 40.800 0.105 0.000 1.319 20 D HN -0.121 nan 8.370 nan 0.000 0.528 21 V N 1.614 121.530 119.914 0.003 0.000 2.261 21 V HA -0.186 3.934 4.120 -0.001 0.000 0.246 21 V C 2.657 178.761 176.094 0.016 0.000 1.047 21 V CA 2.196 64.481 62.300 -0.026 0.000 1.015 21 V CB -0.837 30.967 31.823 -0.032 0.000 0.642 21 V HN 0.557 nan 8.190 nan 0.000 0.446 22 A N 0.537 123.362 122.820 0.010 0.000 1.978 22 A HA -0.102 4.218 4.320 -0.001 0.000 0.220 22 A C 2.363 179.931 177.584 -0.028 0.000 1.170 22 A CA 1.978 54.013 52.037 -0.004 0.000 0.636 22 A CB -1.133 17.868 19.000 0.001 0.000 0.810 22 A HN 0.563 nan 8.150 nan 0.000 0.448 23 G N -1.368 107.407 108.800 -0.042 0.000 2.394 23 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.215 23 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.215 23 G C 1.349 176.140 174.900 -0.180 0.000 1.165 23 G CA 1.146 46.174 45.100 -0.121 0.000 0.784 23 G HN 0.687 nan 8.290 nan 0.000 0.535 24 H N 0.218 119.216 119.070 -0.120 0.000 2.290 24 H HA -0.003 4.552 4.556 -0.001 0.000 0.298 24 H C 2.881 178.126 175.328 -0.138 0.000 1.087 24 H CA 1.638 57.600 56.048 -0.144 0.000 1.291 24 H CB -0.352 29.300 29.762 -0.184 0.000 1.369 24 H HN 0.349 nan 8.280 nan 0.000 0.492 25 G N -0.003 108.798 108.800 0.002 0.000 2.459 25 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.217 25 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.217 25 G C 1.576 176.412 174.900 -0.105 0.000 1.183 25 G CA 0.936 46.007 45.100 -0.049 0.000 0.776 25 G HN 0.432 nan 8.290 nan 0.000 0.552 26 Q N -0.180 119.557 119.800 -0.104 0.000 2.050 26 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 26 Q C 2.430 178.328 176.000 -0.171 0.000 0.980 26 Q CA 1.835 57.553 55.803 -0.141 0.000 0.840 26 Q CB -0.248 28.425 28.738 -0.109 0.000 0.898 26 Q HN 0.392 nan 8.270 nan 0.000 0.424 27 E N 0.021 120.126 120.200 -0.159 0.000 2.153 27 E HA -0.104 4.246 4.350 -0.001 0.000 0.194 27 E C 1.974 178.469 176.600 -0.175 0.000 0.988 27 E CA 0.898 57.198 56.400 -0.167 0.000 0.811 27 E CB -0.262 29.334 29.700 -0.172 0.000 0.746 27 E HN 0.263 nan 8.360 nan 0.000 0.466 28 V N 0.716 120.534 119.914 -0.160 0.000 2.287 28 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 28 V C 2.520 178.446 176.094 -0.280 0.000 1.053 28 V CA 1.718 63.921 62.300 -0.161 0.000 1.027 28 V CB -0.530 31.232 31.823 -0.103 0.000 0.646 28 V HN 0.282 nan 8.190 nan 0.000 0.447 29 L N -0.688 120.320 121.223 -0.358 0.000 1.970 29 L HA -0.229 4.111 4.340 -0.001 0.000 0.212 29 L C 2.414 178.812 176.870 -0.787 0.000 1.071 29 L CA 2.019 56.429 54.840 -0.716 0.000 0.751 29 L CB -0.600 41.097 42.059 -0.603 0.000 0.889 29 L HN 0.265 nan 8.230 nan 0.000 0.432 30 I N -0.802 119.516 120.570 -0.421 0.000 2.151 30 I HA -0.334 3.836 4.170 -0.001 0.000 0.243 30 I C 2.819 178.804 176.117 -0.219 0.000 1.080 30 I CA 1.138 62.288 61.300 -0.248 0.000 1.339 30 I CB -0.462 37.451 38.000 -0.145 0.000 1.039 30 I HN 0.283 nan 8.210 nan 0.000 0.409 31 R N 0.591 120.963 120.500 -0.213 0.000 2.105 31 R HA -0.139 4.200 4.340 -0.001 0.000 0.239 31 R C 2.227 178.438 176.300 -0.150 0.000 1.135 31 R CA 1.252 57.258 56.100 -0.156 0.000 0.967 31 R CB -1.161 29.062 30.300 -0.128 0.000 0.861 31 R HN 0.453 nan 8.270 nan 0.000 0.442 32 L N -0.129 120.965 121.223 -0.215 0.000 1.989 32 L HA -0.195 4.145 4.340 -0.001 0.000 0.211 32 L C 1.919 178.812 176.870 0.038 0.000 1.071 32 L CA 1.758 56.529 54.840 -0.114 0.000 0.749 32 L CB -0.277 41.611 42.059 -0.286 0.000 0.890 32 L HN 0.040 nan 8.230 nan 0.000 0.431 33 F N 0.367 120.278 119.950 -0.064 0.000 2.234 33 F HA -0.147 4.379 4.527 -0.001 0.000 0.299 33 F C 2.645 178.381 175.800 -0.106 0.000 1.087 33 F CA 1.172 59.122 58.000 -0.083 0.000 1.340 33 F CB -0.761 38.166 39.000 -0.122 0.000 1.031 33 F HN 0.117 nan 8.300 nan 0.000 0.500 34 K N -0.189 120.259 120.400 0.079 0.000 2.137 34 K HA 0.043 4.362 4.320 -0.001 0.000 0.202 34 K C 2.316 178.839 176.600 -0.129 0.000 1.052 34 K CA 0.965 57.236 56.287 -0.026 0.000 0.961 34 K CB -0.381 32.092 32.500 -0.046 0.000 0.741 34 K HN 0.253 nan 8.250 nan 0.000 0.452 35 G N -0.557 108.104 108.800 -0.231 0.000 2.426 35 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.214 35 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.214 35 G C 0.321 174.693 174.900 -0.881 0.000 1.156 35 G CA 0.294 45.087 45.100 -0.511 0.000 0.802 35 G HN 0.297 nan 8.290 nan 0.000 0.534 36 H N 0.109 119.079 119.070 -0.166 0.000 2.488 36 H HA 0.205 4.760 4.556 -0.000 0.000 0.237 36 H C -1.821 173.468 175.328 -0.064 0.000 1.395 36 H CA -1.376 54.535 56.048 -0.227 0.000 1.491 36 H CB 1.887 31.392 29.762 -0.429 0.000 1.567 36 H HN 0.185 nan 8.280 nan 0.000 0.508 37 P HA -0.204 nan 4.420 nan 0.000 0.221 37 P C 1.409 178.736 177.300 0.046 0.000 1.145 37 P CA 1.121 64.242 63.100 0.035 0.000 0.795 37 P CB 0.477 32.175 31.700 -0.004 0.000 0.775 38 E N 0.846 121.092 120.200 0.076 0.000 2.153 38 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 38 E C 1.643 178.310 176.600 0.113 0.000 0.988 38 E CA 2.118 58.585 56.400 0.113 0.000 0.811 38 E CB -1.903 27.907 29.700 0.184 0.000 0.746 38 E HN 0.346 nan 8.360 nan 0.000 0.466 39 T N -0.607 113.977 114.554 0.051 0.000 2.962 39 T HA -0.092 4.258 4.350 -0.001 0.000 0.270 39 T C 1.912 176.811 174.700 0.331 0.000 1.088 39 T CA 0.920 63.088 62.100 0.113 0.000 1.127 39 T CB -0.291 68.678 68.868 0.169 0.000 0.883 39 T HN 0.106 nan 8.240 nan 0.000 0.493 40 L N 1.436 122.715 121.223 0.094 0.000 2.093 40 L HA 0.115 4.455 4.340 -0.001 0.000 0.208 40 L C 2.429 179.309 176.870 0.018 0.000 1.085 40 L CA 1.652 56.331 54.840 -0.269 0.000 0.755 40 L CB -0.948 40.843 42.059 -0.447 0.000 0.904 40 L HN 0.283 nan 8.230 nan 0.000 0.435 41 E N -0.577 119.666 120.200 0.073 0.000 2.171 41 E HA -0.233 4.116 4.350 -0.001 0.000 0.197 41 E C 1.840 178.513 176.600 0.120 0.000 0.997 41 E CA 1.241 57.696 56.400 0.091 0.000 0.810 41 E CB -0.022 29.745 29.700 0.112 0.000 0.738 41 E HN 0.427 nan 8.360 nan 0.000 0.467 42 K N -0.003 120.510 120.400 0.189 0.000 2.439 42 K HA -0.036 4.283 4.320 -0.001 0.000 0.197 42 K C -0.206 176.313 176.600 -0.135 0.000 1.041 42 K CA 0.475 56.790 56.287 0.047 0.000 0.970 42 K CB 0.139 32.669 32.500 0.049 0.000 0.773 42 K HN 0.081 nan 8.250 nan 0.000 0.479 43 F N 1.479 121.446 119.950 0.028 0.000 2.308 43 F HA 0.168 4.695 4.527 -0.000 0.000 0.370 43 F C 1.065 176.801 175.800 -0.107 0.000 1.100 43 F CA -1.035 56.953 58.000 -0.020 0.000 1.108 43 F CB 1.085 40.169 39.000 0.139 0.000 1.293 43 F HN -0.175 nan 8.300 nan 0.000 0.478 44 D N 1.413 121.803 120.400 -0.015 0.000 2.123 44 D HA -0.189 4.451 4.640 -0.001 0.000 0.196 44 D C 2.287 178.553 176.300 -0.056 0.000 0.992 44 D CA 1.145 55.127 54.000 -0.030 0.000 0.833 44 D CB -0.074 40.697 40.800 -0.048 0.000 0.954 44 D HN 0.472 nan 8.370 nan 0.000 0.455 45 R N -0.290 120.090 120.500 -0.199 0.000 2.211 45 R HA -0.153 4.187 4.340 -0.001 0.000 0.240 45 R C 0.690 176.747 176.300 -0.405 0.000 1.144 45 R CA 1.014 56.858 56.100 -0.426 0.000 0.992 45 R CB -0.058 29.811 30.300 -0.717 0.000 0.869 45 R HN 0.173 nan 8.270 nan 0.000 0.462 46 F N -0.516 119.487 119.950 0.089 0.000 2.798 46 F HA 0.222 4.748 4.527 -0.001 0.000 0.328 46 F C 1.182 176.745 175.800 -0.395 0.000 1.098 46 F CA -0.489 57.363 58.000 -0.246 0.000 1.172 46 F CB 0.464 39.304 39.000 -0.265 0.000 1.072 46 F HN -0.090 nan 8.300 nan 0.000 0.555 47 K N 0.505 120.888 120.400 -0.029 0.000 2.360 47 K HA -0.187 4.133 4.320 -0.001 0.000 0.201 47 K C 1.729 178.290 176.600 -0.065 0.000 1.046 47 K CA 1.737 57.987 56.287 -0.061 0.000 0.945 47 K CB -0.849 31.649 32.500 -0.003 0.000 0.750 47 K HN 0.453 nan 8.250 nan 0.000 0.464 48 H N 1.654 120.733 119.070 0.015 0.000 2.456 48 H HA -0.025 4.530 4.556 -0.001 0.000 0.296 48 H C 0.562 175.902 175.328 0.020 0.000 1.079 48 H CA 0.324 56.383 56.048 0.017 0.000 1.322 48 H CB -0.653 29.124 29.762 0.025 0.000 1.388 48 H HN 0.122 nan 8.280 nan 0.000 0.538 49 L N 2.531 123.511 121.223 -0.405 0.000 2.456 49 L HA 0.052 4.392 4.340 -0.001 0.000 0.277 49 L C 0.940 177.742 176.870 -0.114 0.000 1.124 49 L CA -0.002 54.705 54.840 -0.222 0.000 0.880 49 L CB 0.649 42.527 42.059 -0.301 0.000 1.192 49 L HN 0.114 nan 8.230 nan 0.000 0.463 50 K N 1.565 121.939 120.400 -0.044 0.000 2.353 50 K HA 0.146 4.466 4.320 -0.001 0.000 0.195 50 K C 0.389 176.971 176.600 -0.029 0.000 1.031 50 K CA 0.144 56.411 56.287 -0.034 0.000 1.079 50 K CB 0.742 33.235 32.500 -0.011 0.000 0.857 50 K HN 0.697 nan 8.250 nan 0.000 0.535 51 S N -1.016 114.667 115.700 -0.028 0.000 2.570 51 S HA 0.185 4.655 4.470 -0.001 0.000 0.270 51 S C 0.795 175.383 174.600 -0.022 0.000 1.149 51 S CA -0.785 57.402 58.200 -0.022 0.000 0.837 51 S CB 2.358 65.550 63.200 -0.014 0.000 1.124 51 S HN 0.119 nan 8.310 nan 0.000 0.465 52 E N 1.214 121.401 120.200 -0.022 0.000 2.097 52 E HA -0.272 4.078 4.350 -0.001 0.000 0.196 52 E C 1.064 177.648 176.600 -0.027 0.000 1.000 52 E CA 2.265 58.650 56.400 -0.026 0.000 0.804 52 E CB -0.442 29.238 29.700 -0.033 0.000 0.740 52 E HN 0.765 nan 8.360 nan 0.000 0.454 53 D N -0.037 120.350 120.400 -0.021 0.000 2.116 53 D HA -0.185 4.455 4.640 -0.001 0.000 0.193 53 D C 1.828 178.125 176.300 -0.006 0.000 0.998 53 D CA 1.686 55.676 54.000 -0.016 0.000 0.836 53 D CB 0.039 40.832 40.800 -0.012 0.000 0.951 53 D HN 0.312 nan 8.370 nan 0.000 0.449 54 E N -0.622 119.579 120.200 0.000 0.000 2.110 54 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 54 E C 2.164 178.773 176.600 0.014 0.000 0.988 54 E CA 0.675 57.087 56.400 0.020 0.000 0.804 54 E CB -0.048 29.666 29.700 0.024 0.000 0.745 54 E HN 0.363 nan 8.360 nan 0.000 0.458 55 M N 0.550 120.141 119.600 -0.015 0.000 2.108 55 M HA -0.211 4.268 4.480 -0.001 0.000 0.261 55 M C 2.006 178.283 176.300 -0.039 0.000 1.066 55 M CA 1.603 56.883 55.300 -0.034 0.000 1.107 55 M CB -0.089 32.494 32.600 -0.028 0.000 1.356 55 M HN -0.049 nan 8.290 nan 0.000 0.406 56 K N -0.116 120.265 120.400 -0.033 0.000 2.155 56 K HA -0.013 4.306 4.320 -0.001 0.000 0.203 56 K C 1.984 178.574 176.600 -0.018 0.000 1.052 56 K CA 1.247 57.512 56.287 -0.037 0.000 0.948 56 K CB -0.212 32.264 32.500 -0.040 0.000 0.728 56 K HN 0.285 nan 8.250 nan 0.000 0.448 57 A N 1.275 124.096 122.820 0.002 0.000 2.014 57 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 57 A C 1.340 178.946 177.584 0.037 0.000 1.163 57 A CA 0.438 52.486 52.037 0.018 0.000 0.652 57 A CB -0.135 18.879 19.000 0.025 0.000 0.808 57 A HN 0.192 nan 8.150 nan 0.000 0.449 58 S N 0.812 116.544 115.700 0.054 0.000 2.507 58 S HA 0.088 4.557 4.470 -0.001 0.000 0.299 58 S C 1.070 175.718 174.600 0.080 0.000 1.214 58 S CA 0.357 58.618 58.200 0.101 0.000 1.137 58 S CB -0.024 63.259 63.200 0.139 0.000 1.009 58 S HN 0.593 nan 8.310 nan 0.000 0.512 59 E N 3.338 123.590 120.200 0.087 0.000 2.150 59 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 59 E C 1.032 177.703 176.600 0.117 0.000 0.985 59 E CA 1.431 57.877 56.400 0.076 0.000 0.814 59 E CB -0.164 29.574 29.700 0.064 0.000 0.752 59 E HN 0.668 nan 8.360 nan 0.000 0.466 60 D N 0.108 120.619 120.400 0.186 0.000 2.289 60 D HA 0.015 4.654 4.640 -0.001 0.000 0.207 60 D C 1.653 178.169 176.300 0.360 0.000 0.966 60 D CA 0.191 54.362 54.000 0.286 0.000 0.868 60 D CB 0.130 41.110 40.800 0.299 0.000 0.943 60 D HN 0.115 nan 8.370 nan 0.000 0.514 61 L N 0.353 121.676 121.223 0.166 0.000 2.093 61 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 61 L C 2.120 178.925 176.870 -0.109 0.000 1.085 61 L CA 1.267 55.922 54.840 -0.307 0.000 0.755 61 L CB -0.083 41.686 42.059 -0.483 0.000 0.904 61 L HN -0.084 nan 8.230 nan 0.000 0.435 62 K N 0.487 120.877 120.400 -0.016 0.000 2.001 62 K HA -0.274 4.045 4.320 -0.001 0.000 0.208 62 K C 2.253 178.882 176.600 0.048 0.000 1.048 62 K CA 2.001 58.286 56.287 -0.004 0.000 0.932 62 K CB -0.102 32.398 32.500 0.000 0.000 0.715 62 K HN 0.290 nan 8.250 nan 0.000 0.437 63 K N -0.354 120.108 120.400 0.103 0.000 2.103 63 K HA -0.245 4.075 4.320 -0.001 0.000 0.207 63 K C 2.120 178.832 176.600 0.187 0.000 1.048 63 K CA 1.880 58.246 56.287 0.133 0.000 0.930 63 K CB -0.321 32.268 32.500 0.148 0.000 0.716 63 K HN 0.206 nan 8.250 nan 0.000 0.444 64 H N -0.274 118.886 119.070 0.150 0.000 2.333 64 H HA 0.078 4.634 4.556 -0.001 0.000 0.302 64 H C 1.980 177.365 175.328 0.095 0.000 1.075 64 H CA 2.171 58.334 56.048 0.191 0.000 1.348 64 H CB -0.597 29.384 29.762 0.365 0.000 1.393 64 H HN 0.366 nan 8.280 nan 0.000 0.509 65 G N -0.241 108.545 108.800 -0.023 0.000 2.442 65 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.219 65 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.219 65 G C 1.773 176.635 174.900 -0.064 0.000 1.141 65 G CA 0.984 46.024 45.100 -0.100 0.000 0.763 65 G HN 0.465 nan 8.290 nan 0.000 0.554 66 N N 0.105 118.793 118.700 -0.019 0.000 2.036 66 N HA -0.123 4.616 4.740 -0.001 0.000 0.195 66 N C 2.324 177.835 175.510 0.001 0.000 1.037 66 N CA 2.148 55.202 53.050 0.006 0.000 0.855 66 N CB -0.372 38.134 38.487 0.031 0.000 1.033 66 N HN 0.231 nan 8.380 nan 0.000 0.423 67 T N -0.299 114.244 114.554 -0.018 0.000 2.708 67 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 67 T C 1.976 176.643 174.700 -0.056 0.000 1.037 67 T CA 1.356 63.445 62.100 -0.018 0.000 1.146 67 T CB -0.536 68.339 68.868 0.012 0.000 0.865 67 T HN 0.007 nan 8.240 nan 0.000 0.435 68 V N 1.570 121.389 119.914 -0.159 0.000 2.220 68 V HA -0.150 3.969 4.120 -0.001 0.000 0.246 68 V C 2.535 178.627 176.094 -0.003 0.000 1.049 68 V CA 1.717 63.958 62.300 -0.098 0.000 1.003 68 V CB -0.662 31.103 31.823 -0.096 0.000 0.634 68 V HN 0.427 nan 8.190 nan 0.000 0.444 69 L N -0.640 120.610 121.223 0.045 0.000 2.156 69 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 69 L C 2.604 179.608 176.870 0.223 0.000 1.095 69 L CA 1.549 56.503 54.840 0.190 0.000 0.770 69 L CB -0.903 41.233 42.059 0.128 0.000 0.914 69 L HN 0.408 nan 8.230 nan 0.000 0.439 70 T N 0.202 114.840 114.554 0.139 0.000 2.759 70 T HA -0.191 4.158 4.350 -0.001 0.000 0.269 70 T C 1.951 176.703 174.700 0.086 0.000 1.042 70 T CA 1.465 63.645 62.100 0.134 0.000 1.140 70 T CB -0.092 68.827 68.868 0.085 0.000 0.864 70 T HN 0.462 nan 8.240 nan 0.000 0.455 71 A N 0.949 123.796 122.820 0.044 0.000 1.898 71 A HA 0.134 4.454 4.320 -0.001 0.000 0.214 71 A C 2.200 179.744 177.584 -0.067 0.000 1.183 71 A CA 0.895 52.936 52.037 0.007 0.000 0.622 71 A CB -0.710 18.306 19.000 0.028 0.000 0.824 71 A HN 0.404 nan 8.150 nan 0.000 0.444 72 L N 0.477 121.639 121.223 -0.100 0.000 2.042 72 L HA -0.055 4.285 4.340 -0.001 0.000 0.210 72 L C 2.359 178.964 176.870 -0.441 0.000 1.076 72 L CA 2.394 57.059 54.840 -0.291 0.000 0.749 72 L CB -1.103 40.781 42.059 -0.290 0.000 0.893 72 L HN 0.310 nan 8.230 nan 0.000 0.432 73 G N -0.850 107.709 108.800 -0.400 0.000 2.513 73 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.219 73 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.219 73 G C 1.531 176.222 174.900 -0.348 0.000 1.160 73 G CA 0.774 45.524 45.100 -0.584 0.000 0.767 73 G HN 0.624 nan 8.290 nan 0.000 0.571 74 G N 0.665 109.374 108.800 -0.152 0.000 2.422 74 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.218 74 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.218 74 G C 1.783 176.626 174.900 -0.096 0.000 1.146 74 G CA 0.836 45.885 45.100 -0.084 0.000 0.769 74 G HN 0.471 nan 8.290 nan 0.000 0.547 75 I N 0.066 120.562 120.570 -0.123 0.000 2.406 75 I HA -0.010 4.160 4.170 -0.001 0.000 0.249 75 I C 2.648 178.722 176.117 -0.071 0.000 1.122 75 I CA 0.304 61.564 61.300 -0.066 0.000 1.431 75 I CB -0.108 37.834 38.000 -0.096 0.000 1.087 75 I HN 0.111 nan 8.210 nan 0.000 0.424 76 L N 0.664 121.761 121.223 -0.211 0.000 2.046 76 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 76 L C 2.585 179.361 176.870 -0.156 0.000 1.077 76 L CA 1.599 56.350 54.840 -0.149 0.000 0.747 76 L CB -0.528 41.257 42.059 -0.458 0.000 0.896 76 L HN 0.216 nan 8.230 nan 0.000 0.432 77 K N -0.146 120.135 120.400 -0.199 0.000 2.074 77 K HA -0.202 4.118 4.320 -0.001 0.000 0.209 77 K C 1.886 178.366 176.600 -0.200 0.000 1.048 77 K CA 1.132 57.324 56.287 -0.157 0.000 0.926 77 K CB -0.123 32.314 32.500 -0.104 0.000 0.713 77 K HN 0.054 nan 8.250 nan 0.000 0.444 78 K N 1.361 121.654 120.400 -0.180 0.000 2.519 78 K HA -0.061 4.258 4.320 -0.001 0.000 0.196 78 K C -0.003 176.323 176.600 -0.456 0.000 1.041 78 K CA 0.636 56.810 56.287 -0.189 0.000 0.954 78 K CB -0.354 32.114 32.500 -0.054 0.000 0.774 78 K HN 0.218 nan 8.250 nan 0.000 0.480 79 K N -0.339 119.530 120.400 -0.886 0.000 3.156 79 K HA -0.261 4.059 4.320 -0.001 0.000 0.266 79 K C 0.730 176.525 176.600 -1.341 0.000 0.966 79 K CA 0.376 55.455 56.287 -2.014 0.000 0.719 79 K CB -2.285 29.249 32.500 -1.610 0.000 1.333 79 K HN 0.470 nan 8.250 nan 0.000 0.468 80 G N 0.036 108.407 108.800 -0.716 0.000 2.217 80 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.246 80 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.246 80 G C 0.065 174.419 174.900 -0.910 0.000 0.990 80 G CA 0.355 45.076 45.100 -0.631 0.000 0.627 80 G HN 0.566 nan 8.290 nan 0.000 0.522 81 H N 0.746 119.525 119.070 -0.486 0.000 2.539 81 H HA 0.276 4.831 4.556 -0.001 0.000 0.293 81 H C 1.404 176.616 175.328 -0.194 0.000 1.156 81 H CA 0.498 56.362 56.048 -0.307 0.000 1.012 81 H CB -0.605 29.023 29.762 -0.224 0.000 1.600 81 H HN 0.869 nan 8.280 nan 0.000 0.538 82 H N -0.898 118.180 119.070 0.013 0.000 2.592 82 H HA 0.119 4.675 4.556 -0.001 0.000 0.279 82 H C 0.423 175.761 175.328 0.016 0.000 1.089 82 H CA -0.168 55.881 56.048 0.002 0.000 1.150 82 H CB 0.660 30.418 29.762 -0.007 0.000 1.575 82 H HN 0.034 nan 8.280 nan 0.000 0.547 83 E N 2.565 122.924 120.200 0.264 0.000 2.136 83 E HA -0.271 4.078 4.350 -0.001 0.000 0.208 83 E C 2.383 179.049 176.600 0.110 0.000 1.035 83 E CA 1.937 58.440 56.400 0.172 0.000 0.838 83 E CB -0.611 29.142 29.700 0.088 0.000 0.748 83 E HN 0.629 nan 8.360 nan 0.000 0.459 84 A N 0.830 123.701 122.820 0.086 0.000 1.873 84 A HA -0.179 4.141 4.320 -0.001 0.000 0.215 84 A C 2.031 179.649 177.584 0.057 0.000 1.186 84 A CA 1.709 53.781 52.037 0.059 0.000 0.616 84 A CB -0.450 18.576 19.000 0.044 0.000 0.823 84 A HN 0.177 nan 8.150 nan 0.000 0.442 85 E N -0.249 119.990 120.200 0.064 0.000 2.106 85 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 85 E C 1.860 178.482 176.600 0.037 0.000 0.984 85 E CA 0.918 57.348 56.400 0.049 0.000 0.806 85 E CB -0.421 29.304 29.700 0.042 0.000 0.750 85 E HN 0.579 nan 8.360 nan 0.000 0.458 86 L N 0.290 121.527 121.223 0.024 0.000 2.240 86 L HA -0.071 4.268 4.340 -0.001 0.000 0.211 86 L C 1.845 178.718 176.870 0.005 0.000 1.106 86 L CA 1.082 55.904 54.840 -0.029 0.000 0.793 86 L CB -0.182 41.809 42.059 -0.112 0.000 0.927 86 L HN 0.113 nan 8.230 nan 0.000 0.446 87 T N 0.873 115.448 114.554 0.036 0.000 2.684 87 T HA -0.085 4.265 4.350 -0.001 0.000 0.267 87 T C -0.757 173.977 174.700 0.056 0.000 1.036 87 T CA 1.756 63.881 62.100 0.042 0.000 1.148 87 T CB -1.005 67.889 68.868 0.044 0.000 0.863 87 T HN 0.351 nan 8.240 nan 0.000 0.436 88 P HA 0.055 nan 4.420 nan 0.000 0.221 88 P C 1.644 179.014 177.300 0.118 0.000 1.150 88 P CA 0.539 63.686 63.100 0.079 0.000 0.800 88 P CB -0.162 31.584 31.700 0.077 0.000 0.787 89 L N -0.625 120.659 121.223 0.102 0.000 2.156 89 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 89 L C 2.200 179.187 176.870 0.195 0.000 1.095 89 L CA 1.658 56.578 54.840 0.134 0.000 0.770 89 L CB -0.988 41.088 42.059 0.028 0.000 0.914 89 L HN -0.043 nan 8.230 nan 0.000 0.439 90 A N -0.673 122.221 122.820 0.123 0.000 1.933 90 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 90 A C 2.083 179.833 177.584 0.277 0.000 1.175 90 A CA 1.345 53.514 52.037 0.219 0.000 0.628 90 A CB -0.341 18.712 19.000 0.089 0.000 0.814 90 A HN 0.530 nan 8.150 nan 0.000 0.444 91 Q N 0.049 119.944 119.800 0.158 0.000 2.020 91 Q HA -0.165 4.175 4.340 -0.001 0.000 0.202 91 Q C 2.601 178.600 176.000 -0.001 0.000 0.982 91 Q CA 2.158 58.002 55.803 0.068 0.000 0.838 91 Q CB -0.278 28.488 28.738 0.045 0.000 0.899 91 Q HN 0.864 nan 8.270 nan 0.000 0.423 92 S N 0.043 115.785 115.700 0.069 0.000 2.345 92 S HA -0.198 4.271 4.470 -0.001 0.000 0.220 92 S C 1.669 176.174 174.600 -0.158 0.000 1.031 92 S CA 1.415 59.571 58.200 -0.072 0.000 0.996 92 S CB -0.621 62.640 63.200 0.102 0.000 0.882 92 S HN 0.402 nan 8.310 nan 0.000 0.445 93 H N 1.853 120.991 119.070 0.114 0.000 2.457 93 H HA 0.351 4.907 4.556 -0.001 0.000 0.294 93 H C 2.305 177.483 175.328 -0.249 0.000 1.064 93 H CA 1.128 57.272 56.048 0.161 0.000 1.330 93 H CB -0.475 29.511 29.762 0.372 0.000 1.395 93 H HN 0.611 nan 8.280 nan 0.000 0.541 94 A N -0.371 122.270 122.820 -0.297 0.000 1.924 94 A HA -0.049 4.270 4.320 -0.001 0.000 0.211 94 A C 2.346 179.319 177.584 -1.018 0.000 1.198 94 A CA 1.412 52.719 52.037 -1.216 0.000 0.657 94 A CB -0.443 17.990 19.000 -0.945 0.000 0.852 94 A HN 0.504 nan 8.150 nan 0.000 0.454 95 T N -3.111 111.133 114.554 -0.516 0.000 3.037 95 T HA 0.150 4.500 4.350 -0.001 0.000 0.252 95 T C 1.618 176.099 174.700 -0.365 0.000 1.073 95 T CA 1.224 63.083 62.100 -0.401 0.000 1.091 95 T CB 0.158 68.889 68.868 -0.227 0.000 0.935 95 T HN 0.366 nan 8.240 nan 0.000 0.488 96 K N -0.025 120.111 120.400 -0.440 0.000 2.218 96 K HA 0.143 4.463 4.320 -0.001 0.000 0.214 96 K C 2.255 178.545 176.600 -0.517 0.000 1.033 96 K CA 0.294 56.286 56.287 -0.491 0.000 0.949 96 K CB -0.012 32.096 32.500 -0.653 0.000 0.993 96 K HN 0.245 nan 8.250 nan 0.000 0.464 97 H N 0.884 119.771 119.070 -0.305 0.000 2.495 97 H HA 0.095 4.651 4.556 -0.000 0.000 0.287 97 H C 0.070 175.222 175.328 -0.294 0.000 1.033 97 H CA 0.897 56.751 56.048 -0.323 0.000 1.307 97 H CB 0.094 29.576 29.762 -0.465 0.000 1.401 97 H HN 0.089 nan 8.280 nan 0.000 0.555 98 K N 0.506 120.706 120.400 -0.334 0.000 3.419 98 K HA -0.116 4.204 4.320 -0.001 0.000 0.272 98 K C -0.932 175.607 176.600 -0.101 0.000 0.973 98 K CA 0.141 56.186 56.287 -0.404 0.000 0.749 98 K CB -1.603 30.739 32.500 -0.262 0.000 1.403 98 K HN 0.269 nan 8.250 nan 0.000 0.456 99 I N 1.837 122.393 120.570 -0.024 0.000 2.312 99 I HA 0.198 4.367 4.170 -0.001 0.000 0.291 99 I C -1.522 174.813 176.117 0.362 0.000 1.031 99 I CA -2.445 58.997 61.300 0.238 0.000 1.293 99 I CB 0.506 38.749 38.000 0.406 0.000 1.403 99 I HN 0.031 nan 8.210 nan 0.000 0.484 100 P HA 0.044 nan 4.420 nan 0.000 0.269 100 P C 1.107 178.460 177.300 0.088 0.000 1.217 100 P CA -0.132 62.937 63.100 -0.052 0.000 0.783 100 P CB 1.423 32.847 31.700 -0.460 0.000 0.898 101 V N 2.415 122.372 119.914 0.073 0.000 2.379 101 V HA -0.248 3.872 4.120 -0.001 0.000 0.245 101 V C 2.415 178.465 176.094 -0.073 0.000 1.044 101 V CA 2.538 64.866 62.300 0.046 0.000 1.036 101 V CB -1.356 30.473 31.823 0.010 0.000 0.664 101 V HN 0.668 nan 8.190 nan 0.000 0.453 102 K N -0.763 119.520 120.400 -0.195 0.000 2.360 102 K HA -0.197 4.122 4.320 -0.001 0.000 0.201 102 K C 1.961 178.227 176.600 -0.555 0.000 1.046 102 K CA 1.826 57.873 56.287 -0.399 0.000 0.940 102 K CB -0.465 31.699 32.500 -0.560 0.000 0.748 102 K HN 0.372 nan 8.250 nan 0.000 0.465 103 Y N 1.403 121.466 120.300 -0.394 0.000 2.337 103 Y HA 0.069 4.619 4.550 -0.000 0.000 0.293 103 Y C 1.943 177.857 175.900 0.023 0.000 1.123 103 Y CA -0.054 57.953 58.100 -0.155 0.000 1.201 103 Y CB -0.412 38.142 38.460 0.157 0.000 1.011 103 Y HN -0.030 nan 8.280 nan 0.000 0.545 104 L N -0.423 120.915 121.223 0.192 0.000 2.056 104 L HA -0.197 4.143 4.340 -0.001 0.000 0.207 104 L C 2.206 179.157 176.870 0.134 0.000 1.078 104 L CA 1.461 56.418 54.840 0.195 0.000 0.749 104 L CB -0.535 41.609 42.059 0.142 0.000 0.901 104 L HN 0.143 nan 8.230 nan 0.000 0.433 105 E N -0.276 119.925 120.200 0.002 0.000 2.110 105 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 105 E C 2.177 178.884 176.600 0.178 0.000 0.988 105 E CA 1.084 57.507 56.400 0.039 0.000 0.804 105 E CB -0.072 29.591 29.700 -0.061 0.000 0.745 105 E HN 0.297 nan 8.360 nan 0.000 0.458 106 F N 0.662 120.647 119.950 0.059 0.000 2.095 106 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 106 F C 2.279 178.121 175.800 0.070 0.000 1.104 106 F CA 0.717 58.698 58.000 -0.032 0.000 1.232 106 F CB -0.711 38.110 39.000 -0.298 0.000 0.987 106 F HN 0.043 nan 8.300 nan 0.000 0.475 107 I N -1.175 119.570 120.570 0.293 0.000 2.500 107 I HA -0.224 3.946 4.170 -0.001 0.000 0.252 107 I C 2.259 178.460 176.117 0.140 0.000 1.142 107 I CA 0.712 62.127 61.300 0.191 0.000 1.451 107 I CB -0.183 37.930 38.000 0.189 0.000 1.093 107 I HN -0.010 nan 8.210 nan 0.000 0.430 108 S N 0.665 116.460 115.700 0.158 0.000 2.353 108 S HA -0.284 4.186 4.470 -0.001 0.000 0.222 108 S C 1.839 176.518 174.600 0.131 0.000 1.035 108 S CA 1.988 60.264 58.200 0.127 0.000 1.025 108 S CB -0.383 62.904 63.200 0.144 0.000 0.902 108 S HN 0.608 nan 8.310 nan 0.000 0.440 109 E N 1.661 121.964 120.200 0.170 0.000 2.077 109 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 109 E C 2.127 178.798 176.600 0.118 0.000 0.989 109 E CA 1.046 57.542 56.400 0.159 0.000 0.800 109 E CB -0.366 29.454 29.700 0.202 0.000 0.746 109 E HN 0.421 nan 8.360 nan 0.000 0.452 110 A N 1.468 124.354 122.820 0.111 0.000 1.892 110 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 110 A C 2.226 179.817 177.584 0.012 0.000 1.188 110 A CA 1.784 53.846 52.037 0.043 0.000 0.631 110 A CB -0.785 18.227 19.000 0.020 0.000 0.822 110 A HN 0.381 nan 8.150 nan 0.000 0.447 111 I N -0.190 120.399 120.570 0.030 0.000 2.163 111 I HA -0.268 3.902 4.170 -0.001 0.000 0.243 111 I C 2.183 178.290 176.117 -0.015 0.000 1.085 111 I CA 0.997 62.305 61.300 0.015 0.000 1.347 111 I CB -0.317 37.710 38.000 0.045 0.000 1.044 111 I HN 0.252 nan 8.210 nan 0.000 0.408 112 I N 0.393 120.989 120.570 0.044 0.000 2.127 112 I HA -0.314 3.856 4.170 -0.001 0.000 0.241 112 I C 2.583 178.709 176.117 0.015 0.000 1.075 112 I CA 1.648 63.001 61.300 0.088 0.000 1.334 112 I CB -1.521 36.600 38.000 0.202 0.000 1.040 112 I HN 0.357 nan 8.210 nan 0.000 0.405 113 Q N -0.000 119.815 119.800 0.026 0.000 2.096 113 Q HA -0.175 4.164 4.340 -0.001 0.000 0.204 113 Q C 2.412 178.374 176.000 -0.063 0.000 0.982 113 Q CA 1.779 57.581 55.803 -0.001 0.000 0.850 113 Q CB -0.157 28.578 28.738 -0.005 0.000 0.901 113 Q HN 0.362 nan 8.270 nan 0.000 0.422 114 V N 0.683 120.542 119.914 -0.091 0.000 2.427 114 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 114 V C 2.122 178.116 176.094 -0.166 0.000 1.051 114 V CA 1.325 63.555 62.300 -0.118 0.000 1.048 114 V CB -0.406 31.365 31.823 -0.087 0.000 0.666 114 V HN 0.335 nan 8.190 nan 0.000 0.456 115 L N -0.353 120.720 121.223 -0.251 0.000 2.027 115 L HA -0.212 4.128 4.340 -0.001 0.000 0.206 115 L C 2.685 179.309 176.870 -0.410 0.000 1.074 115 L CA 1.708 56.278 54.840 -0.450 0.000 0.745 115 L CB -0.572 40.905 42.059 -0.970 0.000 0.898 115 L HN 0.352 nan 8.230 nan 0.000 0.433 116 Q N 0.028 119.665 119.800 -0.272 0.000 2.061 116 Q HA -0.195 4.144 4.340 -0.001 0.000 0.204 116 Q C 2.243 178.245 176.000 0.003 0.000 0.984 116 Q CA 2.490 58.334 55.803 0.068 0.000 0.846 116 Q CB -0.333 28.500 28.738 0.158 0.000 0.902 116 Q HN 0.329 nan 8.270 nan 0.000 0.421 117 S N -0.055 115.599 115.700 -0.077 0.000 2.348 117 S HA -0.093 4.377 4.470 -0.001 0.000 0.221 117 S C 1.690 176.186 174.600 -0.173 0.000 1.033 117 S CA 1.601 59.737 58.200 -0.106 0.000 1.010 117 S CB -0.148 62.977 63.200 -0.124 0.000 0.891 117 S HN 0.422 nan 8.310 nan 0.000 0.442 118 K N -0.159 120.055 120.400 -0.311 0.000 2.361 118 K HA 0.090 4.410 4.320 -0.001 0.000 0.196 118 K C 0.000 176.224 176.600 -0.626 0.000 1.039 118 K CA 0.618 56.596 56.287 -0.516 0.000 1.001 118 K CB 0.193 32.192 32.500 -0.834 0.000 0.795 118 K HN 0.386 nan 8.250 nan 0.000 0.495 119 H N -0.404 118.647 119.070 -0.031 0.000 2.716 119 H HA 0.159 4.715 4.556 -0.001 0.000 0.230 119 H C -2.220 173.153 175.328 0.074 0.000 1.401 119 H CA -1.797 54.257 56.048 0.010 0.000 1.168 119 H CB 0.692 30.453 29.762 -0.002 0.000 1.935 119 H HN 0.017 nan 8.280 nan 0.000 0.538 120 P HA -0.139 nan 4.420 nan 0.000 0.216 120 P C 1.904 179.290 177.300 0.143 0.000 1.150 120 P CA 1.437 64.621 63.100 0.140 0.000 0.843 120 P CB 0.027 31.772 31.700 0.074 0.000 0.787 121 G N -0.061 108.813 108.800 0.124 0.000 2.418 121 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 121 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 121 G C 0.893 175.861 174.900 0.114 0.000 1.158 121 G CA 0.982 46.141 45.100 0.098 0.000 0.771 121 G HN 0.249 nan 8.290 nan 0.000 0.545 122 D N -1.551 118.946 120.400 0.161 0.000 2.350 122 D HA 0.158 4.797 4.640 -0.001 0.000 0.213 122 D C -0.201 176.237 176.300 0.230 0.000 1.031 122 D CA -0.086 54.003 54.000 0.148 0.000 0.861 122 D CB 0.232 41.094 40.800 0.103 0.000 0.926 122 D HN 0.209 nan 8.370 nan 0.000 0.520 123 F N 1.015 120.993 119.950 0.047 0.000 2.531 123 F HA 0.481 5.007 4.527 -0.001 0.000 0.333 123 F C 0.639 176.457 175.800 0.029 0.000 1.292 123 F CA -0.813 57.212 58.000 0.042 0.000 1.184 123 F CB 0.295 39.339 39.000 0.072 0.000 1.426 123 F HN -0.185 nan 8.300 nan 0.000 0.559 124 G N 0.806 109.558 108.800 -0.079 0.000 2.532 124 G HA2 0.427 4.387 3.960 -0.001 0.000 0.291 124 G HA3 0.427 4.387 3.960 -0.001 0.000 0.291 124 G C 1.028 175.788 174.900 -0.233 0.000 1.349 124 G CA -0.143 44.890 45.100 -0.112 0.000 1.038 124 G HN 0.585 nan 8.290 nan 0.000 0.518 125 A N -0.347 122.381 122.820 -0.153 0.000 1.940 125 A HA -0.198 4.122 4.320 -0.001 0.000 0.221 125 A C 1.983 179.462 177.584 -0.174 0.000 1.190 125 A CA 2.727 54.677 52.037 -0.146 0.000 0.647 125 A CB -0.677 18.272 19.000 -0.085 0.000 0.821 125 A HN 0.547 nan 8.150 nan 0.000 0.457 126 D N -0.218 120.090 120.400 -0.153 0.000 2.084 126 D HA 0.042 4.681 4.640 -0.001 0.000 0.196 126 D C 2.292 178.480 176.300 -0.187 0.000 0.985 126 D CA 1.663 55.579 54.000 -0.141 0.000 0.826 126 D CB -0.752 39.993 40.800 -0.092 0.000 0.978 126 D HN 0.441 nan 8.370 nan 0.000 0.456 127 A N 0.809 123.490 122.820 -0.231 0.000 1.902 127 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 127 A C 2.138 179.424 177.584 -0.497 0.000 1.181 127 A CA 1.745 53.629 52.037 -0.255 0.000 0.623 127 A CB -0.790 18.106 19.000 -0.173 0.000 0.818 127 A HN 0.217 nan 8.150 nan 0.000 0.443 128 Q N -0.772 118.530 119.800 -0.829 0.000 2.077 128 Q HA -0.143 4.196 4.340 -0.001 0.000 0.206 128 Q C 2.199 178.029 176.000 -0.284 0.000 0.989 128 Q CA 1.532 56.875 55.803 -0.766 0.000 0.853 128 Q CB -0.532 27.856 28.738 -0.583 0.000 0.907 128 Q HN 0.675 nan 8.270 nan 0.000 0.418 129 G N 0.286 108.959 108.800 -0.211 0.000 2.422 129 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.218 129 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.218 129 G C 1.449 176.272 174.900 -0.128 0.000 1.140 129 G CA 0.749 45.770 45.100 -0.131 0.000 0.775 129 G HN 0.410 nan 8.290 nan 0.000 0.545 130 A N 0.452 123.182 122.820 -0.149 0.000 1.855 130 A HA 0.068 4.388 4.320 -0.001 0.000 0.215 130 A C 2.299 179.793 177.584 -0.149 0.000 1.191 130 A CA 2.129 54.062 52.037 -0.173 0.000 0.613 130 A CB -0.412 18.488 19.000 -0.168 0.000 0.829 130 A HN 0.350 nan 8.150 nan 0.000 0.442 131 M N 0.439 120.007 119.600 -0.052 0.000 2.082 131 M HA -0.142 4.337 4.480 -0.001 0.000 0.258 131 M C 2.351 178.675 176.300 0.041 0.000 1.069 131 M CA 2.490 57.832 55.300 0.069 0.000 1.102 131 M CB -0.601 32.192 32.600 0.322 0.000 1.336 131 M HN 0.460 nan 8.290 nan 0.000 0.404 132 S N -0.532 115.184 115.700 0.026 0.000 2.383 132 S HA -0.144 4.325 4.470 -0.001 0.000 0.227 132 S C 2.078 176.673 174.600 -0.009 0.000 1.026 132 S CA 1.307 59.524 58.200 0.029 0.000 0.981 132 S CB -0.362 62.856 63.200 0.030 0.000 0.818 132 S HN 0.571 nan 8.310 nan 0.000 0.472 133 K N 0.667 121.030 120.400 -0.062 0.000 2.057 133 K HA -0.007 4.313 4.320 -0.001 0.000 0.207 133 K C 2.406 178.941 176.600 -0.108 0.000 1.049 133 K CA 1.174 57.406 56.287 -0.092 0.000 0.931 133 K CB -0.496 31.903 32.500 -0.168 0.000 0.714 133 K HN 0.506 nan 8.250 nan 0.000 0.440 134 A N 1.221 123.942 122.820 -0.164 0.000 1.930 134 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 134 A C 2.104 179.710 177.584 0.037 0.000 1.175 134 A CA 1.120 53.065 52.037 -0.154 0.000 0.627 134 A CB -0.451 18.412 19.000 -0.228 0.000 0.815 134 A HN 0.163 nan 8.150 nan 0.000 0.443 135 L N -1.081 120.169 121.223 0.045 0.000 2.072 135 L HA -0.141 4.199 4.340 -0.001 0.000 0.205 135 L C 2.587 179.567 176.870 0.183 0.000 1.079 135 L CA 1.663 56.573 54.840 0.116 0.000 0.752 135 L CB -0.467 41.642 42.059 0.084 0.000 0.906 135 L HN 0.569 nan 8.230 nan 0.000 0.436 136 E N 0.639 120.899 120.200 0.100 0.000 2.153 136 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 136 E C 2.078 178.722 176.600 0.072 0.000 0.988 136 E CA 0.995 57.438 56.400 0.072 0.000 0.811 136 E CB -0.014 29.705 29.700 0.031 0.000 0.746 136 E HN 0.310 nan 8.360 nan 0.000 0.466 137 L N 0.095 121.377 121.223 0.099 0.000 1.988 137 L HA -0.051 4.289 4.340 -0.001 0.000 0.207 137 L C 2.092 179.056 176.870 0.155 0.000 1.071 137 L CA 2.065 56.983 54.840 0.130 0.000 0.744 137 L CB -1.095 41.065 42.059 0.169 0.000 0.893 137 L HN 0.308 nan 8.230 nan 0.000 0.433 138 F N 0.808 120.785 119.950 0.045 0.000 2.063 138 F HA -0.304 4.223 4.527 -0.000 0.000 0.298 138 F C 2.570 178.317 175.800 -0.088 0.000 1.109 138 F CA 2.286 60.251 58.000 -0.058 0.000 1.212 138 F CB -0.434 38.516 39.000 -0.083 0.000 0.973 138 F HN 0.061 nan 8.300 nan 0.000 0.480 139 R N 0.306 120.716 120.500 -0.150 0.000 2.083 139 R HA -0.207 4.132 4.340 -0.001 0.000 0.237 139 R C 1.888 178.034 176.300 -0.257 0.000 1.137 139 R CA 1.749 57.694 56.100 -0.258 0.000 0.951 139 R CB -0.944 29.332 30.300 -0.039 0.000 0.851 139 R HN 0.540 nan 8.270 nan 0.000 0.434 140 N N 0.341 118.962 118.700 -0.132 0.000 2.457 140 N HA -0.115 4.625 4.740 -0.001 0.000 0.180 140 N C 0.785 176.212 175.510 -0.138 0.000 1.050 140 N CA 1.186 54.166 53.050 -0.117 0.000 0.906 140 N CB -0.124 38.326 38.487 -0.060 0.000 0.968 140 N HN 0.083 nan 8.380 nan 0.000 0.445 141 D N 0.026 120.335 120.400 -0.153 0.000 2.194 141 D HA 0.008 4.648 4.640 -0.001 0.000 0.204 141 D C 1.827 177.957 176.300 -0.284 0.000 0.964 141 D CA 0.609 54.531 54.000 -0.131 0.000 0.846 141 D CB -0.005 40.798 40.800 0.006 0.000 0.962 141 D HN 0.166 nan 8.370 nan 0.000 0.490 142 M N 0.615 119.914 119.600 -0.503 0.000 2.086 142 M HA -0.073 4.406 4.480 -0.001 0.000 0.261 142 M C 2.322 178.248 176.300 -0.624 0.000 1.067 142 M CA 0.892 55.786 55.300 -0.676 0.000 1.116 142 M CB -1.033 30.984 32.600 -0.973 0.000 1.348 142 M HN -0.032 nan 8.290 nan 0.000 0.407 143 A N 0.116 122.649 122.820 -0.478 0.000 1.948 143 A HA -0.083 4.236 4.320 -0.001 0.000 0.220 143 A C 2.353 179.871 177.584 -0.111 0.000 1.177 143 A CA 2.290 54.166 52.037 -0.269 0.000 0.636 143 A CB -0.819 18.078 19.000 -0.171 0.000 0.815 143 A HN 0.531 nan 8.150 nan 0.000 0.449 144 A N -1.104 121.654 122.820 -0.103 0.000 1.970 144 A HA 0.027 4.346 4.320 -0.001 0.000 0.216 144 A C 2.088 179.672 177.584 0.001 0.000 1.170 144 A CA 1.666 53.680 52.037 -0.038 0.000 0.645 144 A CB -0.249 18.727 19.000 -0.040 0.000 0.816 144 A HN 0.491 nan 8.150 nan 0.000 0.447 145 K N -1.658 118.728 120.400 -0.023 0.000 2.076 145 K HA -0.045 4.274 4.320 -0.001 0.000 0.204 145 K C 1.768 178.481 176.600 0.188 0.000 1.051 145 K CA 0.900 57.219 56.287 0.054 0.000 0.949 145 K CB -0.294 32.211 32.500 0.009 0.000 0.726 145 K HN 0.399 nan 8.250 nan 0.000 0.443 146 Y N 1.672 122.003 120.300 0.051 0.000 2.030 146 Y HA -0.356 4.194 4.550 -0.000 0.000 0.272 146 Y C 2.281 178.230 175.900 0.083 0.000 1.185 146 Y CA 1.986 60.170 58.100 0.140 0.000 1.120 146 Y CB -1.015 37.535 38.460 0.150 0.000 0.955 146 Y HN 0.106 nan 8.280 nan 0.000 0.495 147 K N 0.769 121.279 120.400 0.184 0.000 2.074 147 K HA -0.255 4.064 4.320 -0.001 0.000 0.209 147 K C 2.013 178.651 176.600 0.064 0.000 1.048 147 K CA 2.187 58.521 56.287 0.079 0.000 0.926 147 K CB -0.461 32.062 32.500 0.038 0.000 0.713 147 K HN 0.463 nan 8.250 nan 0.000 0.444 148 E N 0.239 120.482 120.200 0.071 0.000 2.208 148 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 148 E C 1.769 178.404 176.600 0.058 0.000 0.988 148 E CA 0.778 57.209 56.400 0.053 0.000 0.828 148 E CB -0.004 29.724 29.700 0.047 0.000 0.763 148 E HN 0.478 nan 8.360 nan 0.000 0.478 149 L N -0.072 121.203 121.223 0.088 0.000 2.558 149 L HA 0.134 4.474 4.340 -0.001 0.000 0.225 149 L C 1.310 178.224 176.870 0.074 0.000 1.128 149 L CA 0.603 55.490 54.840 0.079 0.000 0.868 149 L CB 0.032 42.154 42.059 0.105 0.000 1.006 149 L HN 0.472 nan 8.230 nan 0.000 0.454 150 G N 0.443 109.291 108.800 0.079 0.000 2.160 150 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.251 150 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.251 150 G C 0.098 175.053 174.900 0.092 0.000 1.008 150 G CA 0.075 45.212 45.100 0.061 0.000 0.724 150 G HN 0.240 nan 8.290 nan 0.000 0.514 151 F N 1.556 121.468 119.950 -0.063 0.000 2.418 151 F HA 0.544 5.071 4.527 -0.001 0.000 0.341 151 F C 1.070 176.810 175.800 -0.100 0.000 1.120 151 F CA -0.923 56.991 58.000 -0.144 0.000 1.232 151 F CB 0.621 39.425 39.000 -0.327 0.000 1.175 151 F HN 0.673 nan 8.300 nan 0.000 0.569 152 Q N 2.402 121.824 119.800 -0.630 0.000 3.485 152 Q HA 0.032 4.371 4.340 -0.001 0.000 0.311 152 Q C -0.231 175.517 176.000 -0.420 0.000 1.507 152 Q CA 1.186 56.607 55.803 -0.636 0.000 0.824 152 Q CB -1.439 26.760 28.738 -0.898 0.000 1.130 152 Q HN 0.943 nan 8.270 nan 0.000 0.512 153 G N 0.000 108.664 108.800 -0.227 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.019 45.100 -0.135 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925